Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6620. 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 09-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_PRODUCTOPT_ENDO.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; ------------------- EX2_PRODUCTOPT_ENDO ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.08197 1.48907 0. H 0.06523 0.38301 0.04574 C -0.03423 2.12076 1.37139 H -0.10768 1.48186 2.23678 C -0.03424 3.46211 1.3714 H -0.10769 4.101 2.2368 C 0.08196 4.09382 0.00002 H 0.06521 5.19989 0.04578 C 1.3949 3.56473 -0.64245 H 1.50559 3.95686 -1.66717 H 2.25939 3.94734 -0.07143 C 1.3949 2.01818 -0.64246 H 1.5056 1.62607 -1.66719 H 2.2594 1.63557 -0.07144 C -2.96864 2.79143 0.24866 C -1.07417 3.57077 -0.89579 C -1.07417 2.01213 -0.89581 H -4.03283 2.79143 -0.02539 H -1.05573 4.02501 -1.90417 H -1.05572 1.5579 -1.90419 H -2.74755 2.79143 1.32592 O -2.36682 1.63911 -0.37128 O -2.36682 3.94378 -0.37126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5143 estimate D2E/DX2 ! ! R3 R(1,12) 1.5545 estimate D2E/DX2 ! ! R4 R(1,17) 1.5533 estimate D2E/DX2 ! ! R5 R(3,4) 1.0782 estimate D2E/DX2 ! ! R6 R(3,5) 1.3414 estimate D2E/DX2 ! ! R7 R(5,6) 1.0782 estimate D2E/DX2 ! ! R8 R(5,7) 1.5143 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,9) 1.5545 estimate D2E/DX2 ! ! R11 R(7,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 estimate D2E/DX2 ! ! R13 R(9,11) 1.1045 estimate D2E/DX2 ! ! R14 R(9,12) 1.5466 estimate D2E/DX2 ! ! R15 R(12,13) 1.1028 estimate D2E/DX2 ! ! R16 R(12,14) 1.1045 estimate D2E/DX2 ! ! R17 R(15,18) 1.0989 estimate D2E/DX2 ! ! R18 R(15,21) 1.0997 estimate D2E/DX2 ! ! R19 R(15,22) 1.4403 estimate D2E/DX2 ! ! R20 R(15,23) 1.4403 estimate D2E/DX2 ! ! R21 R(16,17) 1.5586 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.2195 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.7087 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.4256 estimate D2E/DX2 ! ! A4 A(3,1,12) 107.2837 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.9468 estimate D2E/DX2 ! ! A6 A(12,1,17) 106.0023 estimate D2E/DX2 ! ! A7 A(1,3,4) 119.0068 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.6544 estimate D2E/DX2 ! ! A9 A(4,3,5) 126.3389 estimate D2E/DX2 ! ! A10 A(3,5,6) 126.3389 estimate D2E/DX2 ! ! A11 A(3,5,7) 114.6543 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.0068 estimate D2E/DX2 ! ! A13 A(5,7,8) 112.2195 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.2837 estimate D2E/DX2 ! ! A15 A(5,7,16) 108.9468 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.7087 estimate D2E/DX2 ! ! A17 A(8,7,16) 110.4256 estimate D2E/DX2 ! ! A18 A(9,7,16) 106.0023 estimate D2E/DX2 ! ! A19 A(7,9,10) 110.3528 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.2386 estimate D2E/DX2 ! ! A21 A(7,9,12) 109.899 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1816 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8291 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2691 estimate D2E/DX2 ! ! A25 A(1,12,9) 109.8991 estimate D2E/DX2 ! ! A26 A(1,12,13) 110.3528 estimate D2E/DX2 ! ! A27 A(1,12,14) 109.2386 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.8291 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.2691 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1816 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0388 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.2963 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.2962 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.7327 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.7326 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2759 estimate D2E/DX2 ! ! A37 A(7,16,17) 109.6785 estimate D2E/DX2 ! ! A38 A(7,16,19) 112.0281 estimate D2E/DX2 ! ! A39 A(7,16,23) 111.704 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2462 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9702 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8858 estimate D2E/DX2 ! ! A43 A(1,17,16) 109.6785 estimate D2E/DX2 ! ! A44 A(1,17,20) 112.0281 estimate D2E/DX2 ! ! A45 A(1,17,22) 111.704 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2462 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9703 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.8858 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8883 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8882 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.7093 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.2831 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -122.3534 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 57.6542 estimate D2E/DX2 ! ! D5 D(17,1,3,4) 123.312 estimate D2E/DX2 ! ! D6 D(17,1,3,5) -56.6805 estimate D2E/DX2 ! ! D7 D(2,1,12,9) -178.1206 estimate D2E/DX2 ! ! D8 D(2,1,12,13) 59.3576 estimate D2E/DX2 ! ! D9 D(2,1,12,14) -57.0198 estimate D2E/DX2 ! ! D10 D(3,1,12,9) -54.7434 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -177.2651 estimate D2E/DX2 ! ! D12 D(3,1,12,14) 66.3575 estimate D2E/DX2 ! ! D13 D(17,1,12,9) 61.5512 estimate D2E/DX2 ! ! D14 D(17,1,12,13) -60.9705 estimate D2E/DX2 ! ! D15 D(17,1,12,14) -177.3479 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 177.4356 estimate D2E/DX2 ! ! D17 D(2,1,17,20) -54.6001 estimate D2E/DX2 ! ! D18 D(2,1,17,22) 61.4835 estimate D2E/DX2 ! ! D19 D(3,1,17,16) 53.7603 estimate D2E/DX2 ! ! D20 D(3,1,17,20) -178.2754 estimate D2E/DX2 ! ! D21 D(3,1,17,22) -62.1918 estimate D2E/DX2 ! ! D22 D(12,1,17,16) -61.4053 estimate D2E/DX2 ! ! D23 D(12,1,17,20) 66.5591 estimate D2E/DX2 ! ! D24 D(12,1,17,22) -177.3574 estimate D2E/DX2 ! ! D25 D(1,3,5,6) 179.9918 estimate D2E/DX2 ! ! D26 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D28 D(4,3,5,7) -179.9918 estimate D2E/DX2 ! ! D29 D(3,5,7,8) 179.2832 estimate D2E/DX2 ! ! D30 D(3,5,7,9) -57.6542 estimate D2E/DX2 ! ! D31 D(3,5,7,16) 56.6806 estimate D2E/DX2 ! ! D32 D(6,5,7,8) -0.7093 estimate D2E/DX2 ! ! D33 D(6,5,7,9) 122.3533 estimate D2E/DX2 ! ! D34 D(6,5,7,16) -123.3119 estimate D2E/DX2 ! ! D35 D(5,7,9,10) 177.2651 estimate D2E/DX2 ! ! D36 D(5,7,9,11) -66.3574 estimate D2E/DX2 ! ! D37 D(5,7,9,12) 54.7434 estimate D2E/DX2 ! ! D38 D(8,7,9,10) -59.3577 estimate D2E/DX2 ! ! D39 D(8,7,9,11) 57.0198 estimate D2E/DX2 ! ! D40 D(8,7,9,12) 178.1206 estimate D2E/DX2 ! ! D41 D(16,7,9,10) 60.9704 estimate D2E/DX2 ! ! D42 D(16,7,9,11) 177.3479 estimate D2E/DX2 ! ! D43 D(16,7,9,12) -61.5513 estimate D2E/DX2 ! ! D44 D(5,7,16,17) -53.7604 estimate D2E/DX2 ! ! D45 D(5,7,16,19) 178.2753 estimate D2E/DX2 ! ! D46 D(5,7,16,23) 62.1917 estimate D2E/DX2 ! ! D47 D(8,7,16,17) -177.4356 estimate D2E/DX2 ! ! D48 D(8,7,16,19) 54.6001 estimate D2E/DX2 ! ! D49 D(8,7,16,23) -61.4835 estimate D2E/DX2 ! ! D50 D(9,7,16,17) 61.4053 estimate D2E/DX2 ! ! D51 D(9,7,16,19) -66.559 estimate D2E/DX2 ! ! D52 D(9,7,16,23) 177.3574 estimate D2E/DX2 ! ! D53 D(7,9,12,1) 0.0 estimate D2E/DX2 ! ! D54 D(7,9,12,13) 122.2396 estimate D2E/DX2 ! ! D55 D(7,9,12,14) -120.4798 estimate D2E/DX2 ! ! D56 D(10,9,12,1) -122.2395 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0001 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 117.2807 estimate D2E/DX2 ! ! D59 D(11,9,12,1) 120.4798 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -117.2806 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 138.8334 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -94.2861 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 24.2946 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -138.8335 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 94.2861 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -24.2946 estimate D2E/DX2 ! ! D68 D(7,16,17,1) 0.0 estimate D2E/DX2 ! ! D69 D(7,16,17,20) -126.7219 estimate D2E/DX2 ! ! D70 D(7,16,17,22) 120.144 estimate D2E/DX2 ! ! D71 D(19,16,17,1) 126.722 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0001 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -113.134 estimate D2E/DX2 ! ! D74 D(23,16,17,1) -120.144 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 113.134 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0 estimate D2E/DX2 ! ! D77 D(7,16,23,15) -103.9878 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 14.8022 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 135.0662 estimate D2E/DX2 ! ! D80 D(1,17,22,15) 103.9878 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -14.8022 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -135.0663 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 0.081967 1.489071 0.000000 2 1 0 0.065225 0.383007 0.045742 3 6 0 -0.034235 2.120759 1.371389 4 1 0 -0.107684 1.481862 2.236781 5 6 0 -0.034240 3.462114 1.371399 6 1 0 -0.107693 4.100997 2.236800 7 6 0 0.081958 4.093822 0.000019 8 1 0 0.065209 5.199886 0.045778 9 6 0 1.394895 3.564731 -0.642453 10 1 0 1.505586 3.956856 -1.667169 11 1 0 2.259388 3.947344 -0.071425 12 6 0 1.394900 2.018181 -0.642464 13 1 0 1.505595 1.626071 -1.667186 14 1 0 2.259396 1.635565 -0.071441 15 6 0 -2.968643 2.791434 0.248661 16 6 0 -1.074173 3.570767 -0.895793 17 6 0 -1.074168 2.012133 -0.895805 18 1 0 -4.032828 2.791433 -0.025385 19 1 0 -1.055734 4.025013 -1.904170 20 1 0 -1.055725 1.557902 -1.904189 21 1 0 -2.747555 2.791427 1.325921 22 8 0 -2.366816 1.639107 -0.371277 23 8 0 -2.366824 3.943776 -0.371259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.514345 2.187925 0.000000 4 H 2.244818 2.457241 1.078187 0.000000 5 C 2.405647 3.353828 1.341355 2.162332 0.000000 6 H 3.444039 4.319038 2.162331 2.619135 1.078186 7 C 2.604751 3.711134 2.405646 3.444039 1.514345 8 H 3.711135 4.816879 3.353827 4.319038 2.187924 9 C 2.538679 3.516391 2.860599 3.858248 2.471550 10 H 3.300925 4.216764 3.869772 4.895821 3.442198 11 H 3.284718 4.187192 3.267848 4.124251 2.752802 12 C 1.554513 2.217083 2.471549 3.291724 2.860599 13 H 2.196587 2.560077 3.442199 4.226633 3.869773 14 H 2.183520 2.529233 2.752801 3.309771 3.267849 15 C 3.326290 3.878924 3.212643 3.721920 3.212643 16 C 2.544123 3.513763 2.885153 3.887241 2.496683 17 C 1.553290 2.199722 2.496684 3.320900 2.885153 18 H 4.316055 4.753905 4.288301 4.715838 4.288301 19 H 3.369158 4.280527 3.924147 4.951150 3.477018 20 H 2.219238 2.537546 3.477019 4.248788 3.924147 21 H 3.385320 3.918045 2.795348 3.084404 2.795347 22 O 2.481309 2.768847 2.951238 3.454037 3.435285 23 O 3.487117 4.332185 3.435285 4.238703 2.951238 6 7 8 9 10 6 H 0.000000 7 C 2.244818 0.000000 8 H 2.457240 1.107137 0.000000 9 C 3.291724 1.554513 2.217083 0.000000 10 H 4.226632 2.196586 2.560078 1.102750 0.000000 11 H 3.309771 2.183520 2.529233 1.104452 1.764853 12 C 3.858247 2.538678 3.516390 1.546550 2.195617 13 H 4.895821 3.300926 4.216765 2.195617 2.330785 14 H 4.124250 3.284718 4.187193 2.189771 2.915985 15 C 3.721920 3.326290 3.878925 4.520236 5.004732 16 C 3.320898 1.553288 2.199722 2.482038 2.720155 17 C 3.887241 2.544122 3.513763 2.927630 3.321458 18 H 4.715838 4.316054 4.753905 5.517150 5.893021 19 H 4.248787 2.219237 2.537545 2.794525 2.573164 20 H 4.951150 3.369157 4.280527 3.409528 3.517310 21 H 3.084404 3.385320 3.918046 4.651063 5.329730 22 O 4.238703 3.487116 4.332185 4.234623 4.695401 23 O 3.454036 2.481309 2.768848 3.790482 4.083517 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.915984 1.102751 0.000000 14 H 2.311779 1.104453 1.764854 0.000000 15 C 5.363850 4.520236 5.004732 5.363850 0.000000 16 C 3.454565 2.927631 3.321459 3.941731 2.346519 17 C 3.941731 2.482038 2.720156 3.454566 2.346518 18 H 6.397674 5.517149 5.893022 6.397674 1.098904 19 H 3.788802 3.409528 3.517313 4.478665 3.132989 20 H 4.478664 2.794525 2.573165 3.788802 3.132989 21 H 5.325242 4.651062 5.329731 5.325241 1.099713 22 O 5.178767 3.790481 4.083518 4.635920 1.440270 23 O 4.635920 4.234623 4.695403 5.178768 1.440270 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 3.180976 3.180976 0.000000 19 H 1.106121 2.251405 3.730233 0.000000 20 H 2.251406 1.106121 3.730234 2.467111 0.000000 21 H 2.888528 2.888527 1.864928 3.849348 3.849348 22 O 2.382720 1.444028 2.055016 3.124299 2.018755 23 O 1.444028 2.382720 2.055016 2.018755 3.124300 21 22 23 21 H 0.000000 22 O 2.086453 0.000000 23 O 2.086453 2.304669 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 0.724297 -1.302376 0.099154 2 1 0 0.707352 -2.408439 0.144831 3 6 0 0.602112 -0.670677 1.470018 4 1 0 0.524884 -1.309567 2.335086 5 6 0 0.602112 0.670678 1.470018 6 1 0 0.524884 1.309568 2.335086 7 6 0 0.724297 1.302375 0.099154 8 1 0 0.707352 2.408440 0.144831 9 6 0 2.040024 0.773275 -0.537577 10 1 0 2.155189 1.165392 -1.561803 11 1 0 2.902018 1.155889 0.037217 12 6 0 2.040024 -0.773275 -0.537576 13 1 0 2.155190 -1.165393 -1.561802 14 1 0 2.902018 -1.155890 0.037218 15 6 0 -2.327365 -0.000001 0.334486 16 6 0 -0.427914 0.779317 -0.801693 17 6 0 -0.427914 -0.779317 -0.801693 18 1 0 -3.390343 0.000000 0.055798 19 1 0 -0.405072 1.233556 -1.809983 20 1 0 -0.405071 -1.233555 -1.809983 21 1 0 -2.110981 0.000000 1.412701 22 8 0 -1.722841 -1.152334 -0.282810 23 8 0 -1.722841 1.152335 -0.282809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267734 1.1684971 1.0611339 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 673.3240802559 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= 8.89D-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) = -500.580883607 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 -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26326 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20967 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93324 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97204 0.98271 1.01668 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28326 1.30324 Alpha virt. eigenvalues -- 1.39399 1.39412 1.47839 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58492 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74884 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80423 1.82676 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92177 1.95441 1.96234 1.96547 1.98437 Alpha virt. eigenvalues -- 2.02636 2.03306 2.05960 2.06031 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20944 2.21951 2.22759 Alpha virt. eigenvalues -- 2.24036 2.27063 2.28974 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40485 2.43587 2.43838 2.46782 Alpha virt. eigenvalues -- 2.47801 2.54198 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66277 2.69367 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77567 2.84213 2.86888 2.89192 2.92691 Alpha virt. eigenvalues -- 2.97424 3.13484 4.00048 4.17343 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43133 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078518 0.369027 0.358565 -0.044150 -0.042518 0.005174 2 H 0.369027 0.605003 -0.036214 -0.005897 0.005949 -0.000128 3 C 0.358565 -0.036214 4.947429 0.369096 0.660131 -0.046760 4 H -0.044150 -0.005897 0.369096 0.589153 -0.046760 -0.006060 5 C -0.042518 0.005949 0.660131 -0.046760 4.947429 0.369097 6 H 0.005174 -0.000128 -0.046760 -0.006060 0.369097 0.589152 7 C 0.006105 0.000120 -0.042518 0.005174 0.358565 -0.044150 8 H 0.000120 0.000002 0.005949 -0.000128 -0.036214 -0.005897 9 C -0.043318 0.005141 -0.031482 -0.000074 -0.031748 0.003128 10 H 0.001163 -0.000145 0.000989 0.000019 0.005331 -0.000189 11 H 0.001584 -0.000131 0.002186 -0.000019 -0.004828 0.000595 12 C 0.324298 -0.035480 -0.031748 0.003128 -0.031482 -0.000074 13 H -0.035467 -0.001910 0.005331 -0.000189 0.000989 0.000019 14 H -0.025619 -0.002446 -0.004828 0.000595 0.002186 -0.000019 15 C -0.000415 -0.000357 -0.000391 -0.000154 -0.000391 -0.000154 16 C -0.047065 0.005010 -0.027334 0.000099 -0.026577 0.002319 17 C 0.340552 -0.035641 -0.026577 0.002319 -0.027334 0.000099 18 H -0.000392 -0.000002 0.000430 -0.000003 0.000430 -0.000003 19 H 0.002811 -0.000146 0.000678 0.000017 0.005474 -0.000168 20 H -0.057091 -0.003872 0.005474 -0.000168 0.000678 0.000017 21 H 0.002862 0.000105 0.001985 0.000413 0.001985 0.000413 22 O -0.050774 0.000559 0.005841 0.000196 -0.001078 -0.000030 23 O 0.000026 -0.000059 -0.001078 -0.000030 0.005841 0.000196 7 8 9 10 11 12 1 C 0.006105 0.000120 -0.043318 0.001163 0.001584 0.324298 2 H 0.000120 0.000002 0.005141 -0.000145 -0.000131 -0.035480 3 C -0.042518 0.005949 -0.031482 0.000989 0.002186 -0.031748 4 H 0.005174 -0.000128 -0.000074 0.000019 -0.000019 0.003128 5 C 0.358565 -0.036214 -0.031748 0.005331 -0.004828 -0.031482 6 H -0.044150 -0.005897 0.003128 -0.000189 0.000595 -0.000074 7 C 5.078519 0.369027 0.324298 -0.035467 -0.025619 -0.043318 8 H 0.369027 0.605004 -0.035480 -0.001910 -0.002446 0.005141 9 C 0.324298 -0.035480 5.119548 0.360644 0.365786 0.350679 10 H -0.035467 -0.001910 0.360644 0.608048 -0.037340 -0.033266 11 H -0.025619 -0.002446 0.365786 -0.037340 0.590314 -0.031498 12 C -0.043318 0.005141 0.350679 -0.033266 -0.031498 5.119548 13 H 0.001163 -0.000145 -0.033266 -0.008949 0.004490 0.360644 14 H 0.001584 -0.000131 -0.031498 0.004490 -0.010913 0.365785 15 C -0.000415 -0.000357 -0.000066 -0.000004 0.000002 -0.000066 16 C 0.340552 -0.035641 -0.036217 -0.004648 0.003855 -0.015272 17 C -0.047065 0.005010 -0.015272 0.001406 0.000212 -0.036217 18 H -0.000392 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H -0.057091 -0.003872 0.000321 0.005115 -0.000217 0.000282 20 H 0.002811 -0.000146 0.000282 -0.000351 0.000020 0.000321 21 H 0.002862 0.000105 -0.000108 -0.000003 0.000002 -0.000108 22 O 0.000026 -0.000059 0.000216 0.000001 0.000001 0.002981 23 O -0.050774 0.000559 0.002981 0.000057 -0.000063 0.000216 13 14 15 16 17 18 1 C -0.035467 -0.025619 -0.000415 -0.047065 0.340552 -0.000392 2 H -0.001910 -0.002446 -0.000357 0.005010 -0.035641 -0.000002 3 C 0.005331 -0.004828 -0.000391 -0.027334 -0.026577 0.000430 4 H -0.000189 0.000595 -0.000154 0.000099 0.002319 -0.000003 5 C 0.000989 0.002186 -0.000391 -0.026577 -0.027334 0.000430 6 H 0.000019 -0.000019 -0.000154 0.002319 0.000099 -0.000003 7 C 0.001163 0.001584 -0.000415 0.340552 -0.047065 -0.000392 8 H -0.000145 -0.000131 -0.000357 -0.035641 0.005010 -0.000002 9 C -0.033266 -0.031498 -0.000066 -0.036217 -0.015272 0.000013 10 H -0.008949 0.004490 -0.000004 -0.004648 0.001406 0.000000 11 H 0.004490 -0.010913 0.000002 0.003855 0.000212 0.000000 12 C 0.360644 0.365785 -0.000066 -0.015272 -0.036217 0.000013 13 H 0.608048 -0.037340 -0.000004 0.001406 -0.004648 0.000000 14 H -0.037340 0.590314 0.000002 0.000212 0.003855 0.000000 15 C -0.000004 0.000002 4.665297 -0.054726 -0.054726 0.363572 16 C 0.001406 0.000212 -0.054726 4.900521 0.324458 0.003482 17 C -0.004648 0.003855 -0.054726 0.324458 4.900521 0.003482 18 H 0.000000 0.000000 0.363572 0.003482 0.003482 0.608358 19 H -0.000351 0.000020 0.006333 0.365957 -0.032273 0.000141 20 H 0.005115 -0.000217 0.006333 -0.032273 0.365956 0.000141 21 H -0.000003 0.000002 0.353233 0.000800 0.000800 -0.057969 22 O 0.000057 -0.000063 0.254463 -0.036060 0.239084 -0.033396 23 O 0.000001 0.000001 0.254463 0.239084 -0.036060 -0.033396 19 20 21 22 23 1 C 0.002811 -0.057091 0.002862 -0.050774 0.000026 2 H -0.000146 -0.003872 0.000105 0.000559 -0.000059 3 C 0.000678 0.005474 0.001985 0.005841 -0.001078 4 H 0.000017 -0.000168 0.000413 0.000196 -0.000030 5 C 0.005474 0.000678 0.001985 -0.001078 0.005841 6 H -0.000168 0.000017 0.000413 -0.000030 0.000196 7 C -0.057091 0.002811 0.002862 0.000026 -0.050774 8 H -0.003872 -0.000146 0.000105 -0.000059 0.000559 9 C 0.000321 0.000282 -0.000108 0.000216 0.002981 10 H 0.005115 -0.000351 -0.000003 0.000001 0.000057 11 H -0.000217 0.000020 0.000002 0.000001 -0.000063 12 C 0.000282 0.000321 -0.000108 0.002981 0.000216 13 H -0.000351 0.005115 -0.000003 0.000057 0.000001 14 H 0.000020 -0.000217 0.000002 -0.000063 0.000001 15 C 0.006333 0.006333 0.353233 0.254463 0.254463 16 C 0.365957 -0.032273 0.000800 -0.036060 0.239084 17 C -0.032273 0.365956 0.000800 0.239084 -0.036060 18 H 0.000141 0.000141 -0.057969 -0.033396 -0.033396 19 H 0.615918 -0.004916 -0.000474 0.002221 -0.043018 20 H -0.004916 0.615918 -0.000474 -0.043018 0.002221 21 H -0.000474 -0.000474 0.656669 -0.049022 -0.049022 22 O 0.002221 -0.043018 -0.049022 8.276419 -0.048468 23 O -0.043018 0.002221 -0.049022 -0.048468 8.276420 Mulliken charges: 1 1 C -0.143995 2 H 0.131512 3 C -0.115155 4 H 0.133422 5 C -0.115155 6 H 0.133423 7 C -0.143996 8 H 0.131512 9 C -0.274508 10 H 0.135012 11 H 0.144028 12 C -0.274508 13 H 0.135012 14 H 0.144028 15 C 0.208530 16 C 0.128059 17 C 0.128059 18 H 0.145495 19 H 0.137237 20 H 0.137237 21 H 0.134950 22 O -0.520098 23 O -0.520098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012483 3 C 0.018267 5 C 0.018267 7 C -0.012484 9 C 0.004532 12 C 0.004531 15 C 0.488974 16 C 0.265296 17 C 0.265296 22 O -0.520098 23 O -0.520098 Electronic spatial extent (au): = 1341.9724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7047 Y= 0.0000 Z= 0.1955 Tot= 1.7159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1395 YY= -66.7182 ZZ= -62.0007 XY= 0.0000 XZ= -2.0646 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1867 YY= -1.7654 ZZ= 2.9521 XY= 0.0000 XZ= -2.0646 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8269 YYY= 0.0000 ZZZ= -1.9691 XYY= 6.9991 XXY= 0.0000 XXZ= 3.5841 XZZ= -5.4042 YZZ= 0.0000 YYZ= 1.8701 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1815 YYYY= -449.9135 ZZZZ= -349.9166 XXXY= 0.0001 XXXZ= -5.3069 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.1540 ZZZY= 0.0000 XXYY= -251.5228 XXZZ= -221.4182 YYZZ= -127.8585 XXYZ= 0.0000 YYXZ= 1.2661 ZZXY= 0.0000 N-N= 6.733240802559D+02 E-N=-2.511864274884D+03 KE= 4.957985490709D+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 0.001072659 -0.001549182 -0.004351510 2 1 -0.000217034 0.008752850 -0.001313101 3 6 -0.000530312 0.002991598 -0.006785299 4 1 -0.000484932 0.000150019 0.007336935 5 6 -0.000530078 -0.002992119 -0.006785881 6 1 -0.000484990 -0.000149765 0.007337330 7 6 0.001073002 0.001550362 -0.004351149 8 1 -0.000216975 -0.008753255 -0.001313310 9 6 0.008717140 0.008356417 -0.000725863 10 1 -0.001647959 -0.000835615 0.002920650 11 1 -0.005099319 -0.001276921 -0.003058932 12 6 0.008717891 -0.008356853 -0.000726188 13 1 -0.001648072 0.000835714 0.002920989 14 1 -0.005099658 0.001277150 -0.003059130 15 6 0.020036044 0.000000620 -0.023107086 16 6 -0.013449204 0.006342575 0.003681445 17 6 -0.013448589 -0.006343129 0.003681439 18 1 0.001971242 -0.000000108 0.008356432 19 1 0.006685561 -0.005533222 0.005085154 20 1 0.006685463 0.005533293 0.005085380 21 1 -0.007803797 -0.000000073 -0.001887420 22 8 -0.002149150 0.012201194 0.005529622 23 8 -0.002148932 -0.012201550 0.005529495 ------------------------------------------------------------------- Cartesian Forces: Max 0.023107086 RMS 0.006510223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014186800 RMS 0.002982027 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 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-7.61561166D-03 EMin= 3.63877459D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03097620 RMS(Int)= 0.00077303 Iteration 2 RMS(Cart)= 0.00073539 RMS(Int)= 0.00031029 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R2 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R3 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R4 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R5 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R6 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R7 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R8 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R9 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R12 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R13 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R14 2.92256 0.00294 0.00000 0.01419 0.01418 2.93673 R15 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R16 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R17 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R18 2.07816 -0.00342 0.00000 -0.00991 -0.00991 2.06824 R19 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R20 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R21 2.94539 -0.00414 0.00000 -0.01626 -0.01611 2.92929 R22 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R23 2.72882 -0.00613 0.00000 -0.01557 -0.01562 2.71320 R24 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R25 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71320 A1 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A2 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A3 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A4 1.87245 0.00145 0.00000 0.01384 0.01384 1.88630 A5 1.90148 -0.00122 0.00000 0.00058 0.00064 1.90212 A6 1.85009 0.00148 0.00000 0.00712 0.00702 1.85710 A7 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A8 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A9 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A10 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A11 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A12 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A13 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A14 1.87245 0.00145 0.00000 0.01383 0.01384 1.88630 A15 1.90148 -0.00122 0.00000 0.00058 0.00064 1.90212 A16 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A17 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A18 1.85009 0.00148 0.00000 0.00712 0.00702 1.85710 A19 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A20 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A21 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A22 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A23 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A24 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A25 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A26 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A27 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A28 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A29 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A30 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A31 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A32 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A33 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A34 1.91520 0.00085 0.00000 0.00917 0.00888 1.92407 A35 1.91520 0.00085 0.00000 0.00917 0.00888 1.92407 A36 1.85486 0.00470 0.00000 0.02654 0.02623 1.88109 A37 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A38 1.95526 -0.00289 0.00000 -0.03932 -0.04075 1.91451 A39 1.94960 0.00284 0.00000 0.03564 0.03555 1.98515 A40 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A41 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83413 A42 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A43 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A44 1.95526 -0.00289 0.00000 -0.03932 -0.04075 1.91451 A45 1.94960 0.00284 0.00000 0.03564 0.03555 1.98515 A46 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A47 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83414 A48 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A49 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 A50 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 D1 0.01238 0.00023 0.00000 0.00752 0.00759 0.01997 D2 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D3 -2.13547 0.00098 0.00000 0.00971 0.00976 -2.12571 D4 1.00626 0.00104 0.00000 0.00749 0.00754 1.01379 D5 2.15220 -0.00089 0.00000 -0.00606 -0.00609 2.14611 D6 -0.98926 -0.00083 0.00000 -0.00828 -0.00831 -0.99757 D7 -3.10879 -0.00081 0.00000 -0.01121 -0.01108 -3.11988 D8 1.03599 -0.00034 0.00000 0.00032 0.00032 1.03631 D9 -0.99518 -0.00018 0.00000 -0.00084 -0.00079 -0.99597 D10 -0.95545 -0.00017 0.00000 -0.00505 -0.00510 -0.96055 D11 -3.09386 0.00030 0.00000 0.00649 0.00631 -3.08755 D12 1.15816 0.00045 0.00000 0.00532 0.00520 1.16335 D13 1.07427 -0.00017 0.00000 0.00566 0.00588 1.08015 D14 -1.06414 0.00030 0.00000 0.01720 0.01729 -1.04685 D15 -3.09531 0.00046 0.00000 0.01603 0.01618 -3.07913 D16 3.09684 0.00043 0.00000 0.00521 0.00510 3.10193 D17 -0.95295 -0.00202 0.00000 -0.06694 -0.06637 -1.01932 D18 1.07309 0.00046 0.00000 -0.01657 -0.01676 1.05633 D19 0.93829 0.00087 0.00000 0.00947 0.00942 0.94772 D20 -3.11149 -0.00158 0.00000 -0.06268 -0.06204 3.10965 D21 -1.08545 0.00090 0.00000 -0.01231 -0.01243 -1.09789 D22 -1.07172 -0.00099 0.00000 -0.01053 -0.01067 -1.08240 D23 1.16167 -0.00344 0.00000 -0.08267 -0.08214 1.07953 D24 -3.09547 -0.00096 0.00000 -0.03231 -0.03253 -3.12800 D25 3.14145 -0.00007 0.00000 0.00242 0.00233 -3.13940 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14145 0.00007 0.00000 -0.00242 -0.00233 3.13940 D29 3.12908 -0.00029 0.00000 -0.00529 -0.00537 3.12371 D30 -1.00626 -0.00104 0.00000 -0.00749 -0.00754 -1.01379 D31 0.98926 0.00083 0.00000 0.00828 0.00830 0.99757 D32 -0.01238 -0.00023 0.00000 -0.00752 -0.00759 -0.01997 D33 2.13547 -0.00098 0.00000 -0.00971 -0.00976 2.12571 D34 -2.15220 0.00089 0.00000 0.00606 0.00609 -2.14611 D35 3.09386 -0.00030 0.00000 -0.00649 -0.00631 3.08755 D36 -1.15816 -0.00045 0.00000 -0.00533 -0.00520 -1.16336 D37 0.95545 0.00017 0.00000 0.00505 0.00510 0.96055 D38 -1.03599 0.00034 0.00000 -0.00032 -0.00032 -1.03631 D39 0.99518 0.00018 0.00000 0.00084 0.00079 0.99597 D40 3.10879 0.00081 0.00000 0.01121 0.01108 3.11988 D41 1.06413 -0.00030 0.00000 -0.01719 -0.01729 1.04684 D42 3.09530 -0.00046 0.00000 -0.01603 -0.01618 3.07913 D43 -1.07427 0.00017 0.00000 -0.00566 -0.00588 -1.08015 D44 -0.93830 -0.00087 0.00000 -0.00947 -0.00942 -0.94772 D45 3.11149 0.00158 0.00000 0.06268 0.06204 -3.10965 D46 1.08545 -0.00090 0.00000 0.01231 0.01244 1.09789 D47 -3.09684 -0.00043 0.00000 -0.00521 -0.00510 -3.10193 D48 0.95295 0.00202 0.00000 0.06694 0.06637 1.01932 D49 -1.07309 -0.00046 0.00000 0.01657 0.01676 -1.05633 D50 1.07172 0.00099 0.00000 0.01053 0.01067 1.08240 D51 -1.16167 0.00344 0.00000 0.08267 0.08214 -1.07953 D52 3.09547 0.00096 0.00000 0.03231 0.03253 3.12800 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13348 -0.00110 0.00000 -0.01918 -0.01917 2.11431 D55 -2.10277 -0.00001 0.00000 -0.00341 -0.00335 -2.10612 D56 -2.13348 0.00110 0.00000 0.01918 0.01917 -2.11431 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.04693 0.00109 0.00000 0.01578 0.01583 2.06276 D59 2.10277 0.00001 0.00000 0.00341 0.00335 2.10612 D60 -2.04693 -0.00109 0.00000 -0.01578 -0.01583 -2.06276 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.42310 0.00418 0.00000 0.02410 0.02450 2.44761 D63 -1.64560 -0.00378 0.00000 -0.04668 -0.04685 -1.69245 D64 0.42402 0.00035 0.00000 -0.01590 -0.01574 0.40828 D65 -2.42310 -0.00418 0.00000 -0.02410 -0.02450 -2.44761 D66 1.64560 0.00378 0.00000 0.04668 0.04685 1.69246 D67 -0.42402 -0.00035 0.00000 0.01590 0.01574 -0.40828 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.21171 0.00398 0.00000 0.07894 0.07860 -2.13311 D70 2.09691 0.00259 0.00000 0.04163 0.04151 2.13841 D71 2.21172 -0.00398 0.00000 -0.07894 -0.07860 2.13311 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97456 -0.00139 0.00000 -0.03732 -0.03710 -2.01166 D74 -2.09691 -0.00259 0.00000 -0.04163 -0.04150 -2.13841 D75 1.97456 0.00139 0.00000 0.03732 0.03710 2.01166 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.81493 -0.00151 0.00000 -0.02976 -0.02985 -1.84478 D78 0.25835 -0.00073 0.00000 -0.01382 -0.01357 0.24478 D79 2.35735 -0.00076 0.00000 -0.02707 -0.02782 2.32953 D80 1.81493 0.00151 0.00000 0.02976 0.02985 1.84478 D81 -0.25835 0.00073 0.00000 0.01382 0.01357 -0.24478 D82 -2.35735 0.00076 0.00000 0.02707 0.02782 -2.32953 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170140 0.001800 NO RMS Displacement 0.031027 0.001200 NO Predicted change in Energy=-4.142718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087134 1.500321 0.010822 2 1 0 0.066397 0.407781 0.046265 3 6 0 -0.014315 2.123489 1.386244 4 1 0 -0.077879 1.501067 2.274561 5 6 0 -0.014320 3.459383 1.386254 6 1 0 -0.077887 4.081792 2.274581 7 6 0 0.087125 4.082572 0.010841 8 1 0 0.066381 5.175112 0.046301 9 6 0 1.396165 3.568483 -0.657115 10 1 0 1.469601 3.960962 -1.679754 11 1 0 2.260284 3.961152 -0.110945 12 6 0 1.396170 2.014430 -0.657126 13 1 0 1.469610 1.621965 -1.679771 14 1 0 2.260292 1.621758 -0.110962 15 6 0 -2.984593 2.791435 0.205046 16 6 0 -1.081465 3.566505 -0.863215 17 6 0 -1.081460 2.016394 -0.863227 18 1 0 -4.043680 2.791433 -0.064264 19 1 0 -1.000703 3.985348 -1.872228 20 1 0 -1.000694 1.597567 -1.872246 21 1 0 -2.837589 2.791427 1.289596 22 8 0 -2.378380 1.642648 -0.373601 23 8 0 -2.378388 3.940235 -0.373583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093311 0.000000 3 C 1.513412 2.178465 0.000000 4 H 2.269746 2.486240 1.086535 0.000000 5 C 2.395836 3.333820 1.335894 2.151310 0.000000 6 H 3.437416 4.299368 2.151310 2.580726 1.086535 7 C 2.582251 3.675020 2.395836 3.437416 1.513412 8 H 3.675020 4.767330 3.333820 4.299368 2.178465 9 C 2.537123 3.500437 2.872764 3.878368 2.485302 10 H 3.289987 4.192042 3.870227 4.907381 3.442965 11 H 3.285285 4.179031 3.285176 4.148454 2.768971 12 C 1.556932 2.200994 2.485302 3.321318 2.872764 13 H 2.187268 2.534255 3.442965 4.248068 3.870227 14 H 2.179953 2.512297 2.768971 3.342504 3.285176 15 C 3.337694 3.874991 3.265568 3.794329 3.265568 16 C 2.529561 3.481706 2.877702 3.888299 2.492065 17 C 1.547871 2.175405 2.492065 3.334435 2.877703 18 H 4.328537 4.752552 4.334271 4.781499 4.334271 19 H 3.302215 4.197416 3.880351 4.921293 3.444895 20 H 2.176873 2.496990 3.444895 4.249343 3.880351 21 H 3.443286 3.957369 2.902818 3.201747 2.902819 22 O 2.499359 2.770942 2.986145 3.510714 3.462138 23 O 3.489949 4.316419 3.462137 4.272535 2.986145 6 7 8 9 10 6 H 0.000000 7 C 2.269746 0.000000 8 H 2.486240 1.093312 0.000000 9 C 3.321318 1.556932 2.200994 0.000000 10 H 4.248068 2.187268 2.534255 1.097827 0.000000 11 H 3.342504 2.179953 2.512296 1.095077 1.756799 12 C 3.878368 2.537123 3.500437 1.554053 2.200034 13 H 4.907381 3.289988 4.192043 2.200034 2.338997 14 H 4.148453 3.285285 4.179031 2.198804 2.925436 15 C 3.794330 3.337695 3.874992 4.531905 4.975954 16 C 3.334435 1.547871 2.175405 2.486188 2.707448 17 C 3.888299 2.529561 3.481706 2.930885 3.309981 18 H 4.781499 4.328537 4.752552 5.526951 5.862924 19 H 4.249343 2.176873 2.496990 2.719421 2.477911 20 H 4.921293 3.302215 4.197416 3.332565 3.424186 21 H 3.201748 3.443287 3.957370 4.724211 5.360666 22 O 4.272535 3.489948 4.316419 4.246929 4.678416 23 O 3.510714 2.499359 2.770942 3.803398 4.063685 11 12 13 14 15 11 H 0.000000 12 C 2.198803 0.000000 13 H 2.925436 1.097827 0.000000 14 H 2.339394 1.095077 1.756798 0.000000 15 C 5.383013 4.531905 4.975954 5.383013 0.000000 16 C 3.448035 2.930885 3.309982 3.938943 2.315991 17 C 3.938943 2.486188 2.707448 3.448036 2.315990 18 H 6.411738 5.526951 5.862925 6.411738 1.092791 19 H 3.706311 3.332566 3.424188 4.395760 3.110678 20 H 4.395760 2.719421 2.477912 3.706311 3.110678 21 H 5.414618 4.724210 5.360666 5.414617 1.094468 22 O 5.192461 3.803398 4.063685 4.646149 1.421983 23 O 4.646148 4.246929 4.678417 5.192462 1.421984 16 17 18 19 20 16 C 0.000000 17 C 1.550111 0.000000 18 H 3.164455 3.164455 0.000000 19 H 1.095472 2.213907 3.735489 0.000000 20 H 2.213907 1.095472 3.735489 2.387782 0.000000 21 H 2.884322 2.884322 1.813172 3.846652 3.846652 22 O 2.371273 1.435765 2.046612 3.103566 2.036170 23 O 1.435765 2.371273 2.046612 2.036170 3.103566 21 22 23 21 H 0.000000 22 O 2.072870 0.000000 23 O 2.072870 2.297586 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 0.730618 -1.291125 0.103809 2 1 0 0.709914 -2.383665 0.139282 3 6 0 0.630574 -0.667947 1.479329 4 1 0 0.567914 -1.290363 2.367715 5 6 0 0.630574 0.667947 1.479329 6 1 0 0.567914 1.290363 2.367715 7 6 0 0.730618 1.291125 0.103809 8 1 0 0.709914 2.383665 0.139281 9 6 0 2.038974 0.777026 -0.565478 10 1 0 2.111370 1.169498 -1.588194 11 1 0 2.903652 1.169697 -0.020192 12 6 0 2.038974 -0.777027 -0.565477 13 1 0 2.111370 -1.169499 -1.588193 14 1 0 2.903652 -1.169697 -0.020191 15 6 0 -2.340905 0.000000 0.301155 16 6 0 -0.438864 0.775055 -0.769052 17 6 0 -0.438865 -0.775055 -0.769052 18 1 0 -3.400266 0.000000 0.032925 19 1 0 -0.359130 1.193891 -1.778150 20 1 0 -0.359129 -1.193891 -1.778150 21 1 0 -2.192795 0.000000 1.385554 22 8 0 -1.735286 -1.148793 -0.278101 23 8 0 -1.735286 1.148793 -0.278101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391588 1.1592967 1.0568933 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 674.1803482064 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002838 0.000000 Ang= 0.33 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) = -500.585297365 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000156055 -0.000402900 0.000861551 2 1 0.000082900 -0.000378269 -0.000031156 3 6 -0.000021068 -0.003865715 -0.001268275 4 1 -0.000088328 0.001080129 0.000858430 5 6 -0.000021097 0.003865662 -0.001268295 6 1 -0.000088335 -0.001080113 0.000858419 7 6 0.000156215 0.000403082 0.000861669 8 1 0.000082875 0.000378212 -0.000031169 9 6 0.000740732 0.001055263 -0.000601848 10 1 -0.000554758 -0.000226193 0.000034618 11 1 -0.000685610 -0.000214774 0.000188256 12 6 0.000740863 -0.001055335 -0.000601910 13 1 -0.000554805 0.000226217 0.000034639 14 1 -0.000685656 0.000214796 0.000188270 15 6 0.007183147 0.000000282 -0.008442205 16 6 -0.005308090 0.002356516 0.001644433 17 6 -0.005307824 -0.002356641 0.001644463 18 1 -0.002185841 -0.000000033 0.002047563 19 1 0.001166469 -0.000409552 -0.000774125 20 1 0.001166426 0.000409599 -0.000774121 21 1 -0.002029296 -0.000000031 0.002516547 22 8 0.003027494 0.005488595 0.001027132 23 8 0.003027537 -0.005488794 0.001027114 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442205 RMS 0.002236273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004987064 RMS 0.000910100 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=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2852D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02893 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36248 Eigenvalues --- 0.38949 0.39005 0.51770 RFO step: Lambda=-4.97159044D-04 EMin= 3.65828271D-03 Quartic linear search produced a step of 0.17044. Iteration 1 RMS(Cart)= 0.00715336 RMS(Int)= 0.00008106 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R2 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R3 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R4 2.92505 -0.00010 -0.00175 0.00098 -0.00074 2.92431 R5 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R6 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R7 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R8 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R9 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R10 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R11 2.92505 -0.00010 -0.00174 0.00098 -0.00074 2.92431 R12 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R13 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R14 2.93673 0.00115 0.00242 0.00265 0.00506 2.94180 R15 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R16 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R17 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06993 R18 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R19 2.68716 -0.00399 -0.00589 -0.00924 -0.01509 2.67207 R20 2.68716 -0.00399 -0.00589 -0.00925 -0.01509 2.67207 R21 2.92929 0.00012 -0.00275 0.00526 0.00251 2.93180 R22 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R23 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R24 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R25 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 A1 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A2 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A3 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A4 1.88630 0.00027 0.00236 -0.00012 0.00223 1.88853 A5 1.90212 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A6 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A7 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A8 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A9 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A10 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A11 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A12 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A13 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A14 1.88630 0.00027 0.00236 -0.00012 0.00223 1.88853 A15 1.90212 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A16 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A17 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A18 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A19 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A20 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90492 A21 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A22 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A23 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A24 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A25 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A26 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A27 1.90825 -0.00025 0.00029 -0.00362 -0.00333 1.90492 A28 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A29 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A30 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A31 1.95453 -0.00241 -0.01206 -0.01930 -0.03134 1.92319 A32 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A33 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A34 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A35 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A36 1.88109 0.00030 0.00447 -0.00040 0.00400 1.88509 A37 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A38 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A39 1.98515 0.00010 0.00606 -0.00546 0.00059 1.98575 A40 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A41 1.83413 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A42 1.85582 0.00076 0.00727 0.00710 0.01453 1.87035 A43 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A44 1.91451 -0.00038 -0.00695 0.00026 -0.00697 1.90754 A45 1.98515 0.00010 0.00606 -0.00546 0.00059 1.98575 A46 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A47 1.83414 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A48 1.85582 0.00076 0.00727 0.00710 0.01453 1.87035 A49 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 A50 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 D1 0.01997 0.00000 0.00129 -0.00316 -0.00185 0.01812 D2 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D3 -2.12571 -0.00042 0.00166 -0.00707 -0.00541 -2.13112 D4 1.01379 -0.00040 0.00128 -0.00579 -0.00450 1.00929 D5 2.14611 0.00042 -0.00104 0.00287 0.00183 2.14794 D6 -0.99757 0.00044 -0.00142 0.00414 0.00273 -0.99484 D7 -3.11988 -0.00004 -0.00189 0.00092 -0.00095 -3.12082 D8 1.03631 0.00001 0.00006 0.00203 0.00209 1.03840 D9 -0.99597 -0.00010 -0.00013 -0.00071 -0.00084 -0.99681 D10 -0.96055 0.00025 -0.00087 0.00539 0.00452 -0.95603 D11 -3.08755 0.00031 0.00108 0.00651 0.00756 -3.07999 D12 1.16335 0.00019 0.00089 0.00377 0.00463 1.16798 D13 1.08015 -0.00005 0.00100 -0.00020 0.00085 1.08100 D14 -1.04685 0.00000 0.00295 0.00092 0.00389 -1.04296 D15 -3.07913 -0.00011 0.00276 -0.00182 0.00096 -3.07817 D16 3.10193 0.00000 0.00087 0.00090 0.00174 3.10368 D17 -1.01932 -0.00024 -0.01131 0.00039 -0.01082 -1.03014 D18 1.05633 0.00053 -0.00286 0.00605 0.00316 1.05949 D19 0.94772 -0.00021 0.00161 -0.00428 -0.00268 0.94504 D20 3.10965 -0.00044 -0.01057 -0.00478 -0.01524 3.09441 D21 -1.09789 0.00033 -0.00212 0.00087 -0.00126 -1.09915 D22 -1.08240 -0.00007 -0.00182 0.00064 -0.00122 -1.08361 D23 1.07953 -0.00031 -0.01400 0.00013 -0.01378 1.06576 D24 -3.12800 0.00046 -0.00554 0.00578 0.00020 -3.12780 D25 -3.13940 -0.00003 0.00040 -0.00136 -0.00097 -3.14037 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13940 0.00003 -0.00040 0.00136 0.00097 3.14037 D29 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D30 -1.01379 0.00040 -0.00128 0.00579 0.00450 -1.00929 D31 0.99757 -0.00044 0.00142 -0.00414 -0.00273 0.99484 D32 -0.01997 0.00000 -0.00129 0.00316 0.00185 -0.01812 D33 2.12571 0.00042 -0.00166 0.00707 0.00541 2.13112 D34 -2.14611 -0.00042 0.00104 -0.00287 -0.00183 -2.14794 D35 3.08755 -0.00031 -0.00108 -0.00651 -0.00756 3.07999 D36 -1.16336 -0.00019 -0.00089 -0.00377 -0.00463 -1.16799 D37 0.96055 -0.00025 0.00087 -0.00539 -0.00452 0.95603 D38 -1.03631 -0.00001 -0.00006 -0.00203 -0.00209 -1.03840 D39 0.99597 0.00010 0.00013 0.00071 0.00084 0.99681 D40 3.11988 0.00004 0.00189 -0.00092 0.00095 3.12082 D41 1.04684 0.00000 -0.00295 -0.00092 -0.00388 1.04296 D42 3.07913 0.00011 -0.00276 0.00182 -0.00096 3.07817 D43 -1.08015 0.00005 -0.00100 0.00020 -0.00085 -1.08100 D44 -0.94772 0.00021 -0.00161 0.00427 0.00268 -0.94504 D45 -3.10965 0.00044 0.01058 0.00478 0.01524 -3.09441 D46 1.09789 -0.00033 0.00212 -0.00087 0.00126 1.09915 D47 -3.10193 0.00000 -0.00087 -0.00090 -0.00174 -3.10368 D48 1.01932 0.00024 0.01131 -0.00039 0.01082 1.03014 D49 -1.05633 -0.00053 0.00286 -0.00605 -0.00316 -1.05949 D50 1.08240 0.00007 0.00182 -0.00064 0.00122 1.08361 D51 -1.07953 0.00031 0.01400 -0.00013 0.01378 -1.06576 D52 3.12800 -0.00046 0.00554 -0.00578 -0.00020 3.12780 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11431 -0.00015 -0.00327 -0.00142 -0.00469 2.10962 D55 -2.10612 0.00020 -0.00057 0.00314 0.00258 -2.10354 D56 -2.11431 0.00015 0.00327 0.00142 0.00469 -2.10962 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06276 0.00035 0.00270 0.00456 0.00727 2.07003 D59 2.10612 -0.00020 0.00057 -0.00314 -0.00258 2.10354 D60 -2.06276 -0.00035 -0.00270 -0.00456 -0.00727 -2.07003 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.44761 0.00119 0.00418 0.00706 0.01135 2.45896 D63 -1.69245 -0.00108 -0.00799 -0.01027 -0.01831 -1.71077 D64 0.40828 -0.00005 -0.00268 -0.00356 -0.00623 0.40206 D65 -2.44761 -0.00119 -0.00418 -0.00706 -0.01135 -2.45896 D66 1.69246 0.00108 0.00799 0.01027 0.01831 1.71077 D67 -0.40828 0.00005 0.00268 0.00356 0.00623 -0.40206 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.13311 0.00035 0.01340 -0.00081 0.01252 -2.12060 D70 2.13841 -0.00008 0.00707 -0.00678 0.00028 2.13869 D71 2.13311 -0.00035 -0.01340 0.00081 -0.01252 2.12060 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01166 -0.00043 -0.00632 -0.00596 -0.01224 -2.02390 D74 -2.13841 0.00008 -0.00707 0.00678 -0.00028 -2.13869 D75 2.01166 0.00043 0.00632 0.00596 0.01224 2.02390 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84478 -0.00018 -0.00509 -0.00032 -0.00541 -1.85020 D78 0.24478 -0.00013 -0.00231 -0.00217 -0.00443 0.24035 D79 2.32953 -0.00030 -0.00474 -0.00222 -0.00711 2.32242 D80 1.84478 0.00018 0.00509 0.00032 0.00541 1.85019 D81 -0.24478 0.00013 0.00231 0.00217 0.00443 -0.24035 D82 -2.32953 0.00030 0.00474 0.00222 0.00711 -2.32242 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028790 0.001800 NO RMS Displacement 0.007167 0.001200 NO Predicted change in Energy=-3.526165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086961 1.497134 0.014222 2 1 0 0.067331 0.404685 0.048216 3 6 0 -0.013819 2.122331 1.387622 4 1 0 -0.078513 1.510953 2.284315 5 6 0 -0.013823 3.460541 1.387632 6 1 0 -0.078522 4.071906 2.284334 7 6 0 0.086952 4.085760 0.014241 8 1 0 0.067315 5.178208 0.048252 9 6 0 1.391625 3.569823 -0.660476 10 1 0 1.454685 3.960915 -1.683712 11 1 0 2.255697 3.963083 -0.117801 12 6 0 1.391630 2.013090 -0.660488 13 1 0 1.454693 1.622013 -1.683730 14 1 0 2.255704 1.619827 -0.117818 15 6 0 -2.976289 2.791435 0.195085 16 6 0 -1.079936 3.567169 -0.859902 17 6 0 -1.079931 2.015730 -0.859913 18 1 0 -4.040826 2.791433 -0.062933 19 1 0 -0.985468 3.978777 -1.871282 20 1 0 -0.985460 1.604137 -1.871300 21 1 0 -2.850706 2.791427 1.286099 22 8 0 -2.370744 1.647435 -0.374103 23 8 0 -2.370751 3.935448 -0.374085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093153 0.000000 3 C 1.512368 2.179656 0.000000 4 H 2.276158 2.499047 1.087210 0.000000 5 C 2.398204 3.337495 1.338210 2.146886 0.000000 6 H 3.436604 4.297674 2.146886 2.560953 1.087210 7 C 2.588626 3.681284 2.398204 3.436604 1.512368 8 H 3.681284 4.773522 3.337495 4.297674 2.179656 9 C 2.540355 3.503440 2.874928 3.882273 2.486358 10 H 3.289965 4.191789 3.869107 4.908997 3.440937 11 H 3.286602 4.180754 3.287152 4.151101 2.769404 12 C 1.556793 2.200680 2.486358 3.329463 2.874928 13 H 2.183878 2.531066 3.440937 4.255400 3.869107 14 H 2.176221 2.508608 2.769404 3.351219 3.287152 15 C 3.330379 3.870628 3.262832 3.794947 3.262832 16 C 2.531953 3.484566 2.876721 3.888055 2.489854 17 C 1.547479 2.176321 2.489854 3.338234 2.876721 18 H 4.326637 4.752460 4.332274 4.780076 4.332274 19 H 3.296026 4.191300 3.874397 4.917491 3.439940 20 H 2.171803 2.496317 3.439940 4.254453 3.874397 21 H 3.452934 3.967849 2.916492 3.212647 2.916492 22 O 2.492729 2.768932 2.980654 3.512853 3.456318 23 O 3.483749 4.311481 3.456318 4.266102 2.980653 6 7 8 9 10 6 H 0.000000 7 C 2.276158 0.000000 8 H 2.499047 1.093153 0.000000 9 C 3.329463 1.556793 2.200680 0.000000 10 H 4.255401 2.183878 2.531066 1.097243 0.000000 11 H 3.351219 2.176221 2.508608 1.093513 1.758892 12 C 3.882273 2.540355 3.503440 1.556733 2.201134 13 H 4.908997 3.289965 4.191789 2.201134 2.338902 14 H 4.151101 3.286602 4.180754 2.200817 2.928199 15 C 3.794947 3.330380 3.870629 4.518467 4.952887 16 C 3.338234 1.547479 2.176321 2.479595 2.694068 17 C 3.888055 2.531953 3.484566 2.926357 3.299495 18 H 4.780076 4.326637 4.752460 5.520369 5.847671 19 H 4.254453 2.171803 2.496317 2.698864 2.447417 20 H 4.917491 3.296025 4.191300 3.313691 3.397631 21 H 3.212648 3.452934 3.967850 4.732063 5.359465 22 O 4.266102 3.483749 4.311481 4.234737 4.658451 23 O 3.512852 2.492729 2.768932 3.790933 4.043480 11 12 13 14 15 11 H 0.000000 12 C 2.200817 0.000000 13 H 2.928199 1.097243 0.000000 14 H 2.343257 1.093513 1.758892 0.000000 15 C 5.370692 4.518467 4.952887 5.370692 0.000000 16 C 3.440044 2.926357 3.299495 3.933106 2.304542 17 C 3.933106 2.479595 2.694068 3.440044 2.304542 18 H 6.404840 5.520369 5.847671 6.404840 1.095360 19 H 3.685118 3.313691 3.397632 4.375441 3.105322 20 H 4.375441 2.698864 2.447417 3.685117 3.105322 21 H 5.423934 4.732063 5.359465 5.423934 1.098218 22 O 5.179948 3.790933 4.043480 4.633623 1.414000 23 O 4.633623 4.234737 4.658452 5.179948 1.414000 16 17 18 19 20 16 C 0.000000 17 C 1.551439 0.000000 18 H 3.162878 3.162878 0.000000 19 H 1.096009 2.210282 3.743678 0.000000 20 H 2.210282 1.096009 3.743678 2.374640 0.000000 21 H 2.888377 2.888377 1.798965 3.854604 3.854604 22 O 2.363803 1.427533 2.048105 3.097691 2.040217 23 O 1.427533 2.363803 2.048105 2.040217 3.097692 21 22 23 21 H 0.000000 22 O 2.072523 0.000000 23 O 2.072523 2.288013 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 0.728996 -1.294313 0.107129 2 1 0 0.709406 -2.386761 0.141157 3 6 0 0.629991 -0.669104 1.480653 4 1 0 0.566453 -1.280476 2.377434 5 6 0 0.629991 0.669105 1.480653 6 1 0 0.566453 1.280477 2.377433 7 6 0 0.728996 1.294313 0.107128 8 1 0 0.709406 2.386761 0.141156 9 6 0 2.032794 0.778366 -0.569269 10 1 0 2.094534 1.169450 -1.592589 11 1 0 2.897567 1.171628 -0.027713 12 6 0 2.032794 -0.778367 -0.569268 13 1 0 2.094535 -1.169452 -1.592588 14 1 0 2.897567 -1.171628 -0.027712 15 6 0 -2.334014 0.000000 0.291937 16 6 0 -0.439022 0.775719 -0.765503 17 6 0 -0.439022 -0.775720 -0.765503 18 1 0 -3.398883 0.000000 0.035293 19 1 0 -0.345859 1.187320 -1.777008 20 1 0 -0.345858 -1.187320 -1.777008 21 1 0 -2.207022 0.000000 1.382788 22 8 0 -1.729208 -1.144006 -0.278024 23 8 0 -1.729208 1.144006 -0.278024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388854 1.1640837 1.0613255 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 675.1165938762 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 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) = -500.585671942 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 0.000282623 0.000616369 0.000751957 2 1 -0.000008171 -0.000467694 0.000034009 3 6 0.000137544 -0.001016976 -0.000235075 4 1 -0.000025013 0.000407882 -0.000168950 5 6 0.000137558 0.001017001 -0.000235034 6 1 -0.000025007 -0.000407894 -0.000168977 7 6 0.000282659 -0.000616433 0.000751958 8 1 -0.000008182 0.000467722 0.000034016 9 6 -0.000021271 -0.000300975 -0.000039680 10 1 0.000017001 -0.000060342 -0.000162613 11 1 0.000445681 -0.000082782 0.000169096 12 6 -0.000021278 0.000301003 -0.000039663 13 1 0.000016996 0.000060341 -0.000162631 14 1 0.000445703 0.000082774 0.000169110 15 6 -0.000160908 0.000000064 -0.000791387 16 6 -0.001300610 0.001202008 0.000423042 17 6 -0.001300566 -0.001202000 0.000423055 18 1 -0.000715936 -0.000000007 -0.000115249 19 1 -0.000085918 0.000147539 -0.000558125 20 1 -0.000085918 -0.000147530 -0.000558139 21 1 -0.000115610 -0.000000016 0.000784371 22 8 0.001054304 0.000973910 -0.000152538 23 8 0.001054322 -0.000973963 -0.000152555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300610 RMS 0.000526102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801053 RMS 0.000250293 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= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5592D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27635 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34047 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13309116D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08134 -0.08134 Iteration 1 RMS(Cart)= 0.00557812 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R2 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R3 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R4 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R5 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R6 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R7 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R8 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R9 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R10 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R13 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R14 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R15 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R16 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R17 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R18 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R19 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R20 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R21 2.93180 0.00064 0.00020 0.00274 0.00294 2.93474 R22 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R23 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 R24 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R25 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 A1 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A2 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A3 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A4 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A5 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A6 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A7 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A8 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A9 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A10 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A11 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A12 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A13 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A14 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A15 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A16 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A17 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A18 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A19 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91177 A20 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A21 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A22 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A23 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A24 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A25 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A26 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91177 A27 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A28 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A29 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A30 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A31 1.92319 -0.00014 -0.00255 -0.00143 -0.00398 1.91921 A32 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A33 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A34 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A35 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A36 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A37 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A38 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A39 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A40 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A41 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A42 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87064 A43 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A44 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A45 1.98575 0.00042 0.00005 0.00308 0.00314 1.98888 A46 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A47 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A48 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87064 A49 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A50 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 D1 0.01812 -0.00002 -0.00015 -0.00167 -0.00182 0.01629 D2 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D3 -2.13112 0.00001 -0.00044 -0.00080 -0.00124 -2.13236 D4 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D5 2.14794 -0.00007 0.00015 -0.00212 -0.00197 2.14597 D6 -0.99484 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D7 -3.12082 0.00008 -0.00008 0.00069 0.00062 -3.12020 D8 1.03840 0.00008 0.00017 0.00158 0.00175 1.04015 D9 -0.99681 -0.00006 -0.00007 -0.00043 -0.00050 -0.99731 D10 -0.95603 0.00002 0.00037 -0.00027 0.00010 -0.95593 D11 -3.07999 0.00002 0.00061 0.00062 0.00123 -3.07876 D12 1.16798 -0.00012 0.00038 -0.00139 -0.00101 1.16697 D13 1.08100 0.00010 0.00007 0.00055 0.00062 1.08162 D14 -1.04296 0.00010 0.00032 0.00144 0.00175 -1.04121 D15 -3.07817 -0.00004 0.00008 -0.00057 -0.00049 -3.07867 D16 3.10368 -0.00004 0.00014 -0.00015 -0.00001 3.10366 D17 -1.03014 -0.00005 -0.00088 -0.00154 -0.00242 -1.03256 D18 1.05949 0.00012 0.00026 -0.00045 -0.00019 1.05930 D19 0.94504 -0.00005 -0.00022 0.00031 0.00009 0.94513 D20 3.09441 -0.00006 -0.00124 -0.00107 -0.00231 3.09210 D21 -1.09915 0.00010 -0.00010 0.00001 -0.00008 -1.09923 D22 -1.08361 0.00004 -0.00010 0.00007 -0.00003 -1.08365 D23 1.06576 0.00002 -0.00112 -0.00132 -0.00243 1.06332 D24 -3.12780 0.00019 0.00002 -0.00023 -0.00021 -3.12801 D25 -3.14037 0.00001 -0.00008 -0.00123 -0.00130 3.14151 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14037 -0.00001 0.00008 0.00123 0.00130 -3.14151 D29 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D30 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D31 0.99484 0.00008 -0.00022 0.00094 0.00071 0.99555 D32 -0.01812 0.00002 0.00015 0.00167 0.00182 -0.01629 D33 2.13112 -0.00001 0.00044 0.00080 0.00124 2.13236 D34 -2.14794 0.00007 -0.00015 0.00212 0.00197 -2.14597 D35 3.07999 -0.00002 -0.00061 -0.00062 -0.00123 3.07876 D36 -1.16799 0.00012 -0.00038 0.00139 0.00101 -1.16697 D37 0.95603 -0.00002 -0.00037 0.00027 -0.00010 0.95593 D38 -1.03840 -0.00008 -0.00017 -0.00158 -0.00175 -1.04015 D39 0.99681 0.00006 0.00007 0.00043 0.00050 0.99731 D40 3.12082 -0.00008 0.00008 -0.00069 -0.00062 3.12020 D41 1.04296 -0.00010 -0.00032 -0.00144 -0.00175 1.04121 D42 3.07817 0.00004 -0.00008 0.00057 0.00049 3.07867 D43 -1.08100 -0.00010 -0.00007 -0.00055 -0.00062 -1.08162 D44 -0.94504 0.00005 0.00022 -0.00031 -0.00009 -0.94513 D45 -3.09441 0.00006 0.00124 0.00107 0.00231 -3.09210 D46 1.09915 -0.00010 0.00010 -0.00001 0.00008 1.09923 D47 -3.10368 0.00004 -0.00014 0.00015 0.00002 -3.10366 D48 1.03014 0.00005 0.00088 0.00154 0.00242 1.03256 D49 -1.05949 -0.00012 -0.00026 0.00045 0.00019 -1.05930 D50 1.08361 -0.00004 0.00010 -0.00007 0.00003 1.08365 D51 -1.06576 -0.00002 0.00112 0.00132 0.00243 -1.06332 D52 3.12780 -0.00019 -0.00002 0.00023 0.00021 3.12801 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10962 0.00002 -0.00038 0.00000 -0.00038 2.10924 D55 -2.10354 -0.00009 0.00021 -0.00131 -0.00110 -2.10463 D56 -2.10962 -0.00002 0.00038 0.00000 0.00038 -2.10924 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07003 -0.00011 0.00059 -0.00131 -0.00072 2.06931 D59 2.10354 0.00009 -0.00021 0.00131 0.00110 2.10463 D60 -2.07003 0.00011 -0.00059 0.00131 0.00072 -2.06931 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.45896 -0.00015 0.00092 -0.01113 -0.01020 2.44876 D63 -1.71077 -0.00009 -0.00149 -0.01208 -0.01356 -1.72433 D64 0.40206 -0.00027 -0.00051 -0.01253 -0.01303 0.38903 D65 -2.45896 0.00015 -0.00092 0.01113 0.01020 -2.44876 D66 1.71077 0.00009 0.00149 0.01208 0.01356 1.72433 D67 -0.40206 0.00027 0.00051 0.01253 0.01303 -0.38903 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12060 0.00005 0.00102 0.00081 0.00183 -2.11877 D70 2.13869 0.00027 0.00002 0.00269 0.00271 2.14140 D71 2.12060 -0.00005 -0.00102 -0.00081 -0.00183 2.11877 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02390 0.00022 -0.00100 0.00188 0.00088 -2.02301 D74 -2.13869 -0.00027 -0.00002 -0.00269 -0.00271 -2.14140 D75 2.02390 -0.00022 0.00100 -0.00188 -0.00088 2.02301 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85020 0.00005 -0.00044 -0.00710 -0.00754 -1.85774 D78 0.24035 -0.00007 -0.00036 -0.00709 -0.00746 0.23289 D79 2.32242 -0.00016 -0.00058 -0.00877 -0.00936 2.31306 D80 1.85019 -0.00005 0.00044 0.00710 0.00754 1.85774 D81 -0.24035 0.00007 0.00036 0.00709 0.00746 -0.23290 D82 -2.32242 0.00016 0.00058 0.00877 0.00936 -2.31306 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044132 0.001800 NO RMS Displacement 0.005578 0.001200 NO Predicted change in Energy=-2.962244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089347 1.497031 0.016274 2 1 0 0.070331 0.403959 0.050762 3 6 0 -0.007890 2.122125 1.388909 4 1 0 -0.071584 1.513563 2.287067 5 6 0 -0.007895 3.460747 1.388919 6 1 0 -0.071592 4.069296 2.287086 7 6 0 0.089338 4.085863 0.016293 8 1 0 0.070315 5.178934 0.050797 9 6 0 1.393140 3.569572 -0.661817 10 1 0 1.453463 3.959639 -1.685746 11 1 0 2.260055 3.961119 -0.121482 12 6 0 1.393145 2.013340 -0.661828 13 1 0 1.453471 1.623289 -1.685763 14 1 0 2.260062 1.621791 -0.121499 15 6 0 -2.984235 2.791435 0.190188 16 6 0 -1.081430 3.567947 -0.855967 17 6 0 -1.081424 2.014952 -0.855978 18 1 0 -4.047324 2.791433 -0.079062 19 1 0 -0.987646 3.978509 -1.868776 20 1 0 -0.987637 1.604405 -1.868794 21 1 0 -2.874060 2.791427 1.284335 22 8 0 -2.371069 1.648428 -0.370732 23 8 0 -2.371077 3.934454 -0.370714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093781 0.000000 3 C 1.511398 2.179186 0.000000 4 H 2.276549 2.500484 1.086781 0.000000 5 C 2.397872 3.337774 1.338622 2.145287 0.000000 6 H 3.434973 4.296043 2.145287 2.555733 1.086781 7 C 2.588832 3.682114 2.397872 3.434973 1.511398 8 H 3.682114 4.774975 3.337774 4.296043 2.179186 9 C 2.540691 3.504097 2.874624 3.881818 2.486013 10 H 3.289700 4.191822 3.868528 4.908391 3.440643 11 H 3.286743 4.180663 3.287363 4.150684 2.770429 12 C 1.557655 2.201756 2.486013 3.330345 2.874624 13 H 2.184882 2.532856 3.440643 4.256902 3.868528 14 H 2.178658 2.511516 2.770429 3.354025 3.287363 15 C 3.339556 3.879414 3.277733 3.809645 3.277733 16 C 2.533815 3.487051 2.877908 3.888309 2.490678 17 C 1.549120 2.178076 2.490679 3.339147 2.877908 18 H 4.335507 4.761510 4.349706 4.799795 4.349706 19 H 3.297130 4.193012 3.875383 4.917943 3.441012 20 H 2.173685 2.499012 3.441012 4.256593 3.875383 21 H 3.473502 3.986369 2.945136 3.239179 2.945137 22 O 2.495264 2.772507 2.984181 3.517061 3.459113 23 O 3.484893 4.313063 3.459113 4.267574 2.984181 6 7 8 9 10 6 H 0.000000 7 C 2.276549 0.000000 8 H 2.500484 1.093781 0.000000 9 C 3.330345 1.557655 2.201756 0.000000 10 H 4.256902 2.184882 2.532856 1.097370 0.000000 11 H 3.354025 2.178658 2.511516 1.093989 1.759975 12 C 3.881818 2.540691 3.504097 1.556232 2.200028 13 H 4.908391 3.289700 4.191822 2.200028 2.336350 14 H 4.150684 3.286743 4.180663 2.199397 2.926261 15 C 3.809645 3.339556 3.879414 4.526900 4.957519 16 C 3.339147 1.549120 2.178076 2.482175 2.695856 17 C 3.888309 2.533815 3.487051 2.928824 3.300906 18 H 4.799795 4.335507 4.761510 5.526641 5.848487 19 H 4.256593 2.173685 2.499012 2.700393 2.448034 20 H 4.917943 3.297129 4.193012 3.314631 3.397000 21 H 3.239179 3.473503 3.986370 4.754157 5.377133 22 O 4.267574 3.484893 4.313063 4.236130 4.658112 23 O 3.517061 2.495264 2.772507 3.793047 4.044385 11 12 13 14 15 11 H 0.000000 12 C 2.199397 0.000000 13 H 2.926261 1.097370 0.000000 14 H 2.339328 1.093989 1.759975 0.000000 15 C 5.382181 4.526900 4.957519 5.382181 0.000000 16 C 3.443772 2.928825 3.300906 3.936056 2.306096 17 C 3.936056 2.482175 2.695856 3.443772 2.306096 18 H 6.415060 5.526641 5.848487 6.415060 1.096656 19 H 3.687939 3.314631 3.397000 4.376609 3.104004 20 H 4.376609 2.700393 2.448034 3.687939 3.104005 21 H 5.450104 4.754157 5.377132 5.450104 1.099680 22 O 5.182468 3.793047 4.044385 4.637910 1.413176 23 O 4.637910 4.236130 4.658112 5.182467 1.413176 16 17 18 19 20 16 C 0.000000 17 C 1.552995 0.000000 18 H 3.162766 3.162766 0.000000 19 H 1.096877 2.211360 3.738163 0.000000 20 H 2.211360 1.096877 3.738163 2.374104 0.000000 21 H 2.897826 2.897826 1.798722 3.861325 3.861325 22 O 2.362874 1.425828 2.049723 3.096332 2.039610 23 O 1.425829 2.362874 2.049723 2.039610 3.096332 21 22 23 21 H 0.000000 22 O 2.073329 0.000000 23 O 2.073329 2.286026 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 0.730989 -1.294416 0.107618 2 1 0 0.712040 -2.387487 0.142153 3 6 0 0.636578 -0.669311 1.480445 4 1 0 0.574730 -1.277866 2.378737 5 6 0 0.636578 0.669311 1.480445 6 1 0 0.574731 1.277867 2.378737 7 6 0 0.730989 1.294416 0.107618 8 1 0 0.712041 2.387487 0.142152 9 6 0 2.033391 0.778116 -0.573170 10 1 0 2.091609 1.168174 -1.597224 11 1 0 2.901417 1.169664 -0.034623 12 6 0 2.033391 -0.778116 -0.573169 13 1 0 2.091609 -1.168175 -1.597223 14 1 0 2.901417 -1.169664 -0.034622 15 6 0 -2.342224 0.000000 0.287845 16 6 0 -0.441572 0.776498 -0.762228 17 6 0 -0.441573 -0.776498 -0.762228 18 1 0 -3.405865 0.000000 0.020783 19 1 0 -0.349871 1.187052 -1.775231 20 1 0 -0.349871 -1.187052 -1.775231 21 1 0 -2.229798 0.000000 1.381763 22 8 0 -1.730217 -1.143013 -0.274326 23 8 0 -1.730217 1.143013 -0.274326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401451 1.1612322 1.0588950 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 674.8144109612 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000639 0.000000 Ang= -0.07 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) = -500.585701447 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 0.000093872 -0.000005497 0.000335952 2 1 0.000004942 -0.000091432 -0.000028726 3 6 -0.000123182 -0.000150977 -0.000075281 4 1 0.000001673 0.000024896 -0.000073447 5 6 -0.000123202 0.000150992 -0.000075268 6 1 0.000001674 -0.000024901 -0.000073454 7 6 0.000093879 0.000005466 0.000335947 8 1 0.000004939 0.000091441 -0.000028723 9 6 -0.000245954 -0.000130567 -0.000055616 10 1 0.000034790 0.000047399 -0.000022113 11 1 0.000016334 0.000070477 0.000043759 12 6 -0.000245965 0.000130579 -0.000055611 13 1 0.000034793 -0.000047404 -0.000022118 14 1 0.000016337 -0.000070482 0.000043759 15 6 -0.000248093 0.000000011 0.000248296 16 6 -0.000250325 0.000267957 -0.000231570 17 6 -0.000250326 -0.000267947 -0.000231583 18 1 0.000051205 0.000000004 -0.000258388 19 1 -0.000013568 0.000033029 -0.000067076 20 1 -0.000013568 -0.000033029 -0.000067081 21 1 0.000110387 -0.000000001 0.000057773 22 8 0.000524685 -0.000180247 0.000150285 23 8 0.000524672 0.000180231 0.000150287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524685 RMS 0.000161567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384893 RMS 0.000086422 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-05 DEPred=-2.96D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2183D-01 Trust test= 9.96D-01 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12391 0.15065 0.16000 Eigenvalues --- 0.16865 0.18519 0.21661 0.23567 0.24233 Eigenvalues --- 0.25343 0.25535 0.27275 0.28069 0.28765 Eigenvalues --- 0.29801 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33702 Eigenvalues --- 0.33877 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87093445D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98733 0.03257 -0.01990 Iteration 1 RMS(Cart)= 0.00121791 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R2 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R3 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R4 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R5 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R6 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R7 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R8 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R13 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R14 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R15 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R16 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06757 R17 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R18 2.07809 0.00007 0.00011 0.00041 0.00052 2.07861 R19 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R20 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R21 2.93474 0.00025 0.00001 0.00176 0.00177 2.93650 R22 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R23 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R24 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R25 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 A1 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A2 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A3 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A4 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A5 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A6 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A7 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A8 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A9 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A10 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A11 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A12 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A13 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A14 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A15 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A16 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A17 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A18 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A19 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A20 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A21 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A22 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A23 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A24 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A25 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A26 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A27 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A28 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A29 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A30 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A31 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A32 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A33 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A34 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A35 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A36 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A37 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A38 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A39 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A40 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A41 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A42 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A43 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A44 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A45 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A46 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A47 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A48 1.87064 0.00007 0.00029 0.00065 0.00094 1.87157 A49 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A50 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 D1 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D2 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D3 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D4 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D5 2.14597 0.00001 0.00006 -0.00075 -0.00068 2.14528 D6 -0.99555 -0.00003 0.00006 -0.00076 -0.00069 -0.99624 D7 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D8 1.04015 -0.00004 0.00002 -0.00051 -0.00049 1.03966 D9 -0.99731 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D10 -0.95593 0.00009 0.00009 0.00084 0.00093 -0.95500 D11 -3.07876 0.00003 0.00013 0.00030 0.00044 -3.07832 D12 1.16697 0.00008 0.00010 0.00067 0.00078 1.16775 D13 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D14 -1.04121 -0.00004 0.00006 -0.00034 -0.00029 -1.04149 D15 -3.07867 0.00000 0.00003 0.00003 0.00006 -3.07861 D16 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D17 -1.03256 0.00003 -0.00018 0.00139 0.00121 -1.03135 D18 1.05930 0.00004 0.00007 0.00154 0.00161 1.06091 D19 0.94513 0.00001 -0.00005 0.00045 0.00039 0.94553 D20 3.09210 0.00004 -0.00027 0.00163 0.00136 3.09346 D21 -1.09923 0.00005 -0.00002 0.00178 0.00176 -1.09747 D22 -1.08365 0.00001 -0.00002 0.00009 0.00006 -1.08358 D23 1.06332 0.00004 -0.00024 0.00127 0.00103 1.06435 D24 -3.12801 0.00005 0.00001 0.00142 0.00143 -3.12658 D25 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D29 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D30 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D31 0.99555 0.00003 -0.00006 0.00076 0.00069 0.99624 D32 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D33 2.13236 0.00006 0.00009 0.00091 0.00100 2.13337 D34 -2.14597 -0.00001 -0.00006 0.00075 0.00068 -2.14528 D35 3.07876 -0.00003 -0.00013 -0.00030 -0.00044 3.07832 D36 -1.16697 -0.00008 -0.00010 -0.00067 -0.00078 -1.16775 D37 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D38 -1.04015 0.00004 -0.00002 0.00051 0.00049 -1.03966 D39 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D40 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D41 1.04121 0.00004 -0.00006 0.00034 0.00029 1.04149 D42 3.07867 0.00000 -0.00003 -0.00003 -0.00006 3.07861 D43 -1.08162 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D44 -0.94513 -0.00001 0.00005 -0.00045 -0.00039 -0.94553 D45 -3.09210 -0.00004 0.00027 -0.00163 -0.00136 -3.09346 D46 1.09923 -0.00005 0.00002 -0.00178 -0.00176 1.09747 D47 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D48 1.03256 -0.00003 0.00018 -0.00139 -0.00121 1.03135 D49 -1.05930 -0.00004 -0.00007 -0.00154 -0.00161 -1.06091 D50 1.08365 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D51 -1.06332 -0.00004 0.00024 -0.00127 -0.00103 -1.06435 D52 3.12801 -0.00005 -0.00001 -0.00142 -0.00143 3.12658 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10924 0.00004 -0.00009 0.00054 0.00045 2.10970 D55 -2.10463 0.00005 0.00007 0.00031 0.00037 -2.10426 D56 -2.10924 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06931 0.00001 0.00015 -0.00023 -0.00008 2.06923 D59 2.10463 -0.00005 -0.00007 -0.00031 -0.00037 2.10426 D60 -2.06931 -0.00001 -0.00015 0.00023 0.00008 -2.06923 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.44876 -0.00015 0.00036 -0.00648 -0.00612 2.44264 D63 -1.72433 -0.00001 -0.00019 -0.00538 -0.00557 -1.72991 D64 0.38903 -0.00005 0.00004 -0.00534 -0.00529 0.38373 D65 -2.44876 0.00015 -0.00036 0.00648 0.00612 -2.44264 D66 1.72433 0.00001 0.00019 0.00538 0.00557 1.72991 D67 -0.38903 0.00005 -0.00004 0.00534 0.00529 -0.38373 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11877 -0.00010 0.00023 -0.00138 -0.00115 -2.11992 D70 2.14140 -0.00023 -0.00003 -0.00248 -0.00251 2.13889 D71 2.11877 0.00010 -0.00023 0.00138 0.00115 2.11992 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02301 -0.00012 -0.00025 -0.00110 -0.00135 -2.02437 D74 -2.14140 0.00023 0.00003 0.00248 0.00251 -2.13889 D75 2.02301 0.00012 0.00025 0.00110 0.00135 2.02437 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85774 0.00004 -0.00001 -0.00181 -0.00182 -1.85956 D78 0.23289 -0.00004 0.00001 -0.00317 -0.00316 0.22974 D79 2.31306 0.00001 -0.00002 -0.00214 -0.00216 2.31090 D80 1.85774 -0.00004 0.00001 0.00181 0.00182 1.85956 D81 -0.23290 0.00004 -0.00001 0.00317 0.00316 -0.22974 D82 -2.31306 -0.00001 0.00002 0.00214 0.00216 -2.31090 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005579 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.798677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089770 1.496782 0.016179 2 1 0 0.071006 0.403530 0.050552 3 6 0 -0.008791 2.122052 1.388262 4 1 0 -0.073374 1.513970 2.286521 5 6 0 -0.008795 3.460821 1.388272 6 1 0 -0.073383 4.068889 2.286540 7 6 0 0.089761 4.086112 0.016198 8 1 0 0.070990 5.179363 0.050588 9 6 0 1.393114 3.569520 -0.662187 10 1 0 1.453588 3.959824 -1.686083 11 1 0 2.260104 3.961072 -0.121724 12 6 0 1.393120 2.013393 -0.662199 13 1 0 1.453595 1.623104 -1.686100 14 1 0 2.260112 1.621839 -0.121742 15 6 0 -2.983400 2.791435 0.191247 16 6 0 -1.081207 3.568415 -0.856098 17 6 0 -1.081202 2.014484 -0.856109 18 1 0 -4.045639 2.791433 -0.082014 19 1 0 -0.988656 3.979526 -1.869001 20 1 0 -0.988648 1.603388 -1.869019 21 1 0 -2.876396 2.791427 1.285985 22 8 0 -2.368927 1.648125 -0.367805 23 8 0 -2.368935 3.934757 -0.367787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093952 0.000000 3 C 1.511056 2.179255 0.000000 4 H 2.276261 2.500695 1.086648 0.000000 5 C 2.397875 3.338096 1.338769 2.145052 0.000000 6 H 3.434661 4.295968 2.145052 2.554919 1.086648 7 C 2.589331 3.682790 2.397875 3.434661 1.511056 8 H 3.682790 4.775832 3.338096 4.295968 2.179255 9 C 2.540695 3.504206 2.874864 3.882107 2.486273 10 H 3.290026 4.192214 3.868792 4.908705 3.440817 11 H 3.286654 4.180661 3.287847 4.151273 2.770965 12 C 1.557499 2.201739 2.486273 3.330912 2.874864 13 H 2.184887 2.532760 3.440817 4.257377 3.868792 14 H 2.178313 2.511204 2.770964 3.355074 3.287847 15 C 3.339333 3.879598 3.275549 3.806618 3.275549 16 C 2.534506 3.487994 2.877359 3.887483 2.489747 17 C 1.549218 2.178254 2.489747 3.338017 2.877359 18 H 4.334440 4.760926 4.348094 4.797995 4.348094 19 H 3.298625 4.194677 3.875579 4.917832 3.440787 20 H 2.174470 2.499456 3.440787 4.256082 3.875579 21 H 3.476587 3.989426 2.946470 3.238812 2.946470 22 O 2.493098 2.770796 2.979701 3.511838 3.455415 23 O 3.483731 4.312526 3.455414 4.263233 2.979701 6 7 8 9 10 6 H 0.000000 7 C 2.276261 0.000000 8 H 2.500695 1.093952 0.000000 9 C 3.330912 1.557499 2.201739 0.000000 10 H 4.257377 2.184887 2.532760 1.097431 0.000000 11 H 3.355074 2.178313 2.511204 1.094113 1.760025 12 C 3.882107 2.540695 3.504206 1.556127 2.200134 13 H 4.908705 3.290026 4.192214 2.200134 2.336720 14 H 4.151273 3.286654 4.180661 2.199370 2.926400 15 C 3.806618 3.339334 3.879598 4.526328 4.957454 16 C 3.338017 1.549218 2.178254 2.481909 2.695786 17 C 3.887483 2.534506 3.487994 2.928820 3.301267 18 H 4.797995 4.334440 4.760926 5.524677 5.846337 19 H 4.256082 2.174470 2.499456 2.701358 2.449164 20 H 4.917832 3.298625 4.194677 3.315857 3.398642 21 H 3.238812 3.476587 3.989427 4.757050 5.380251 22 O 4.263234 3.483731 4.312526 4.234545 4.657620 23 O 3.511837 2.493098 2.770796 3.791185 4.043539 11 12 13 14 15 11 H 0.000000 12 C 2.199370 0.000000 13 H 2.926400 1.097431 0.000000 14 H 2.339233 1.094113 1.760025 0.000000 15 C 5.381481 4.526328 4.957454 5.381480 0.000000 16 C 3.443522 2.928820 3.301267 3.936096 2.306288 17 C 3.936096 2.481909 2.695786 3.443522 2.306288 18 H 6.413425 5.524677 5.846337 6.413425 1.096824 19 H 3.688870 3.315857 3.398643 4.377911 3.104059 20 H 4.377910 2.701358 2.449163 3.688870 3.104059 21 H 5.452829 4.757050 5.380250 5.452829 1.099956 22 O 5.180560 3.791185 4.043539 4.635649 1.413249 23 O 4.635649 4.234545 4.657620 5.180560 1.413249 16 17 18 19 20 16 C 0.000000 17 C 1.553931 0.000000 18 H 3.160816 3.160816 0.000000 19 H 1.097065 2.212670 3.734974 0.000000 20 H 2.212670 1.097065 3.734974 2.376138 0.000000 21 H 2.900850 2.900850 1.799597 3.863817 3.863817 22 O 2.363083 1.425095 2.049437 3.097446 2.039808 23 O 1.425095 2.363083 2.049437 2.039808 3.097446 21 22 23 21 H 0.000000 22 O 2.073568 0.000000 23 O 2.073568 2.286632 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 0.730907 -1.294665 0.107937 2 1 0 0.712171 -2.387916 0.142336 3 6 0 0.633619 -0.669384 1.480106 4 1 0 0.569865 -1.277459 2.378429 5 6 0 0.633619 0.669384 1.480106 6 1 0 0.569865 1.277460 2.378428 7 6 0 0.730907 1.294665 0.107936 8 1 0 0.712171 2.387916 0.142335 9 6 0 2.033630 0.778064 -0.571651 10 1 0 2.093157 1.168360 -1.595605 11 1 0 2.901121 1.169616 -0.031994 12 6 0 2.033630 -0.778064 -0.571651 13 1 0 2.093157 -1.168360 -1.595604 14 1 0 2.901121 -1.169616 -0.031993 15 6 0 -2.342095 0.000000 0.285840 16 6 0 -0.440870 0.776966 -0.763271 17 6 0 -0.440870 -0.776966 -0.763271 18 1 0 -3.404586 0.000000 0.013563 19 1 0 -0.349255 1.188069 -1.776263 20 1 0 -0.349255 -1.188069 -1.776263 21 1 0 -2.234078 0.000000 1.380479 22 8 0 -1.728144 -1.143316 -0.273771 23 8 0 -1.728144 1.143316 -0.273771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401121 1.1622253 1.0594496 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 674.9046923453 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000420 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) = -500.585707391 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 0.000075487 -0.000024433 -0.000001515 2 1 -0.000004425 0.000021786 -0.000016610 3 6 -0.000020857 0.000093295 0.000004538 4 1 -0.000011996 -0.000043666 -0.000011600 5 6 -0.000020855 -0.000093294 0.000004540 6 1 -0.000011996 0.000043665 -0.000011599 7 6 0.000075482 0.000024430 -0.000001520 8 1 -0.000004425 -0.000021786 -0.000016610 9 6 -0.000055618 -0.000033867 0.000040708 10 1 0.000009751 0.000025013 0.000013908 11 1 -0.000005545 0.000021830 -0.000016370 12 6 -0.000055620 0.000033868 0.000040710 13 1 0.000009753 -0.000025014 0.000013908 14 1 -0.000005545 -0.000021830 -0.000016372 15 6 -0.000414870 -0.000000002 0.000188030 16 6 0.000022542 -0.000050903 -0.000161151 17 6 0.000022533 0.000050908 -0.000161158 18 1 0.000081935 0.000000002 -0.000076726 19 1 -0.000003126 -0.000042006 0.000021285 20 1 -0.000003126 0.000042006 0.000021286 21 1 0.000072053 0.000000001 -0.000135883 22 8 0.000124238 -0.000127147 0.000139102 23 8 0.000124229 0.000127144 0.000139100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414870 RMS 0.000081669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131479 RMS 0.000031786 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= -5.94D-06 DEPred=-4.80D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3008D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08467 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21769 0.23884 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29990 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39389 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.07198041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37698 -0.33498 -0.06613 0.02413 Iteration 1 RMS(Cart)= 0.00117625 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R2 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R3 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R4 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R5 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R6 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R7 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R8 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R16 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R18 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.93650 -0.00006 0.00073 -0.00054 0.00019 2.93670 R22 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R23 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R24 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R25 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 A1 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A2 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A3 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A4 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A5 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A6 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A7 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A8 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A9 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A10 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A11 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A12 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A13 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A14 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A15 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A16 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A17 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A18 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A20 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A21 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A23 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A24 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A25 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A26 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A27 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A28 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A29 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A31 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A32 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A33 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A34 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A35 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A36 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A37 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A38 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A39 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A40 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A41 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A42 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A43 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A44 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A45 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A46 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A47 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A48 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A49 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A50 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 D1 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D2 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D3 -2.13337 0.00000 -0.00030 -0.00062 -0.00092 -2.13428 D4 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D5 2.14528 -0.00002 -0.00038 -0.00073 -0.00111 2.14417 D6 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D7 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D8 1.03966 -0.00002 -0.00016 -0.00027 -0.00043 1.03923 D9 -0.99746 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D10 -0.95500 0.00001 0.00025 0.00003 0.00028 -0.95472 D11 -3.07832 0.00000 0.00003 -0.00002 0.00002 -3.07830 D12 1.16775 0.00002 0.00014 0.00031 0.00045 1.16820 D13 1.08183 -0.00001 0.00008 -0.00017 -0.00008 1.08175 D14 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D15 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D16 3.10390 0.00001 0.00005 0.00012 0.00017 3.10407 D17 -1.03135 0.00000 0.00061 -0.00029 0.00033 -1.03102 D18 1.06091 0.00000 0.00052 0.00015 0.00068 1.06159 D19 0.94553 0.00002 0.00022 0.00022 0.00044 0.94596 D20 3.09346 0.00001 0.00078 -0.00019 0.00059 3.09405 D21 -1.09747 0.00002 0.00069 0.00025 0.00094 -1.09653 D22 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D23 1.06435 0.00000 0.00062 -0.00029 0.00033 1.06468 D24 -3.12658 0.00001 0.00053 0.00015 0.00068 -3.12589 D25 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14152 0.00000 0.00003 0.00057 0.00060 -3.14093 D29 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D30 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00795 D31 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D32 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D33 2.13337 0.00000 0.00030 0.00062 0.00092 2.13428 D34 -2.14528 0.00002 0.00038 0.00073 0.00111 -2.14417 D35 3.07832 0.00000 -0.00003 0.00002 -0.00002 3.07830 D36 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16820 D37 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D38 -1.03966 0.00002 0.00016 0.00027 0.00043 -1.03923 D39 0.99746 -0.00001 0.00006 -0.00005 0.00001 0.99746 D40 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D41 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D42 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D43 -1.08183 0.00001 -0.00008 0.00017 0.00008 -1.08175 D44 -0.94553 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D45 -3.09346 -0.00001 -0.00078 0.00019 -0.00059 -3.09405 D46 1.09747 -0.00002 -0.00069 -0.00025 -0.00094 1.09653 D47 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D48 1.03135 0.00000 -0.00061 0.00029 -0.00033 1.03102 D49 -1.06091 0.00000 -0.00052 -0.00015 -0.00068 -1.06159 D50 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08341 D51 -1.06435 0.00000 -0.00062 0.00029 -0.00033 -1.06468 D52 3.12658 -0.00001 -0.00053 -0.00015 -0.00068 3.12589 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10970 0.00000 0.00027 -0.00021 0.00006 2.10975 D55 -2.10426 0.00000 0.00003 -0.00007 -0.00004 -2.10430 D56 -2.10970 0.00000 -0.00027 0.00021 -0.00006 -2.10975 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06914 D59 2.10426 0.00000 -0.00003 0.00007 0.00004 2.10430 D60 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06914 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.44264 -0.00007 -0.00301 -0.00270 -0.00572 2.43692 D63 -1.72991 0.00003 -0.00223 -0.00255 -0.00478 -1.73468 D64 0.38373 -0.00007 -0.00239 -0.00355 -0.00595 0.37779 D65 -2.44264 0.00007 0.00301 0.00270 0.00572 -2.43692 D66 1.72991 -0.00003 0.00223 0.00255 0.00478 1.73468 D67 -0.38373 0.00007 0.00239 0.00355 0.00595 -0.37779 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11992 -0.00002 -0.00066 0.00017 -0.00049 -2.12042 D70 2.13889 -0.00005 -0.00084 -0.00040 -0.00124 2.13766 D71 2.11992 0.00002 0.00066 -0.00017 0.00049 2.12042 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02437 -0.00003 -0.00018 -0.00056 -0.00074 -2.02511 D74 -2.13889 0.00005 0.00084 0.00040 0.00124 -2.13766 D75 2.02437 0.00003 0.00018 0.00056 0.00074 2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85956 -0.00002 -0.00087 -0.00201 -0.00288 -1.86244 D78 0.22974 -0.00003 -0.00140 -0.00206 -0.00346 0.22627 D79 2.31090 -0.00003 -0.00104 -0.00216 -0.00320 2.30771 D80 1.85956 0.00002 0.00087 0.00201 0.00288 1.86244 D81 -0.22974 0.00003 0.00140 0.00206 0.00346 -0.22627 D82 -2.31090 0.00003 0.00104 0.00216 0.00320 -2.30771 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008081 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-1.406298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090474 1.496805 0.016118 2 1 0 0.071728 0.403515 0.050289 3 6 0 -0.008415 2.122038 1.388082 4 1 0 -0.073746 1.513824 2.286169 5 6 0 -0.008420 3.460835 1.388092 6 1 0 -0.073754 4.069035 2.286188 7 6 0 0.090465 4.086089 0.016137 8 1 0 0.071711 5.179378 0.050324 9 6 0 1.393468 3.569471 -0.662490 10 1 0 1.453734 3.960016 -1.686322 11 1 0 2.260599 3.961188 -0.122292 12 6 0 1.393473 2.013442 -0.662501 13 1 0 1.453742 1.622912 -1.686340 14 1 0 2.260607 1.621722 -0.122310 15 6 0 -2.984558 2.791435 0.191468 16 6 0 -1.081100 3.568466 -0.855588 17 6 0 -1.081095 2.014433 -0.855600 18 1 0 -4.045703 2.791434 -0.085940 19 1 0 -0.989608 3.979498 -1.868636 20 1 0 -0.989600 1.603416 -1.868653 21 1 0 -2.880673 2.791427 1.286378 22 8 0 -2.367757 1.647866 -0.365058 23 8 0 -2.367765 3.935016 -0.365041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093984 0.000000 3 C 1.510954 2.179320 0.000000 4 H 2.276047 2.500621 1.086624 0.000000 5 C 2.397813 3.338165 1.338797 2.145148 0.000000 6 H 3.434612 4.296097 2.145148 2.555212 1.086624 7 C 2.589284 3.682780 2.397813 3.434612 1.510954 8 H 3.682780 4.775863 3.338165 4.296097 2.179320 9 C 2.540521 3.504044 2.874923 3.882394 2.486358 10 H 3.290014 4.192190 3.868851 4.908944 3.440799 11 H 3.286607 4.180668 3.288180 4.152041 2.771292 12 C 1.557320 2.201578 2.486358 3.331217 2.874923 13 H 2.184666 2.532345 3.440799 4.257457 3.868851 14 H 2.178128 2.510978 2.771292 3.355832 3.288180 15 C 3.341053 3.881105 3.276798 3.806953 3.276798 16 C 2.534608 3.488057 2.876954 3.886766 2.489243 17 C 1.549324 2.178231 2.489243 3.337075 2.876954 18 H 4.335256 4.761717 4.349773 4.799545 4.349773 19 H 3.298885 4.194802 3.875450 4.917393 3.440643 20 H 2.174923 2.499704 3.440643 4.255510 3.875450 21 H 3.480994 3.993333 2.950981 3.242019 2.950981 22 O 2.492191 2.769839 2.977387 3.508483 3.453529 23 O 3.483259 4.312206 3.453529 4.260705 2.977387 6 7 8 9 10 6 H 0.000000 7 C 2.276047 0.000000 8 H 2.500621 1.093984 0.000000 9 C 3.331217 1.557320 2.201578 0.000000 10 H 4.257457 2.184666 2.532345 1.097447 0.000000 11 H 3.355832 2.178128 2.510978 1.094154 1.759893 12 C 3.882394 2.540521 3.504044 1.556029 2.200225 13 H 4.908944 3.290014 4.192190 2.200225 2.337104 14 H 4.152041 3.286607 4.180668 2.199420 2.926567 15 C 3.806953 3.341054 3.881105 4.527879 4.958842 16 C 3.337075 1.549324 2.178231 2.482091 2.696074 17 C 3.886766 2.534608 3.488057 2.928975 3.301628 18 H 4.799545 4.335256 4.761717 5.524702 5.845564 19 H 4.255510 2.174923 2.499704 2.702214 2.450212 20 H 4.917393 3.298885 4.194802 3.316506 3.399513 21 H 3.242020 3.480994 3.993333 4.761482 5.384202 22 O 4.260705 3.483260 4.312207 4.234128 4.657850 23 O 3.508483 2.492191 2.769839 3.790642 4.043546 11 12 13 14 15 11 H 0.000000 12 C 2.199420 0.000000 13 H 2.926567 1.097447 0.000000 14 H 2.339466 1.094154 1.759893 0.000000 15 C 5.383162 4.527879 4.958842 5.383162 0.000000 16 C 3.443676 2.928975 3.301628 3.936307 2.307218 17 C 3.936307 2.482091 2.696074 3.443676 2.307218 18 H 6.413976 5.524702 5.845564 6.413976 1.096806 19 H 3.689702 3.316506 3.399513 4.378660 3.104085 20 H 4.378660 2.702214 2.450212 3.689702 3.104085 21 H 5.457597 4.761482 5.384201 5.457597 1.099828 22 O 5.179968 3.790642 4.043546 4.634799 1.413476 23 O 4.634799 4.234128 4.657850 5.179968 1.413476 16 17 18 19 20 16 C 0.000000 17 C 1.554033 0.000000 18 H 3.159906 3.159906 0.000000 19 H 1.097080 2.212712 3.732186 0.000000 20 H 2.212712 1.097080 3.732186 2.376082 0.000000 21 H 2.903493 2.903492 1.800154 3.865456 3.865456 22 O 2.363220 1.424957 2.049672 3.097830 2.040121 23 O 1.424957 2.363220 2.049672 2.040121 3.097830 21 22 23 21 H 0.000000 22 O 2.073175 0.000000 23 O 2.073175 2.287150 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 0.731194 -1.294643 0.108065 2 1 0 0.712444 -2.387933 0.142236 3 6 0 0.632307 -0.669409 1.480029 4 1 0 0.566974 -1.277624 2.378115 5 6 0 0.632307 0.669387 1.480039 6 1 0 0.566974 1.277588 2.378134 7 6 0 0.731194 1.294641 0.108084 8 1 0 0.712444 2.387931 0.142271 9 6 0 2.034195 0.778018 -0.570543 10 1 0 2.094462 1.168564 -1.594376 11 1 0 2.901327 1.169733 -0.030346 12 6 0 2.034195 -0.778010 -0.570555 13 1 0 2.094462 -1.168540 -1.594393 14 1 0 2.901327 -1.169733 -0.030363 15 6 0 -2.343834 -0.000002 0.283414 16 6 0 -0.440373 0.777022 -0.763641 17 6 0 -0.440373 -0.777011 -0.763653 18 1 0 -3.404979 0.000000 0.006006 19 1 0 -0.348880 1.188054 -1.776689 20 1 0 -0.348880 -1.188028 -1.776707 21 1 0 -2.239948 -0.000010 1.378325 22 8 0 -1.727037 -1.143573 -0.273111 23 8 0 -1.727037 1.143577 -0.273094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623217 1.0593412 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 674.9082154159 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000311 0.000000 Ang= -0.04 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) = -500.585709227 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000009994 -0.000039647 -0.000097376 2 1 -0.000002868 0.000042158 0.000003759 3 6 -0.000015017 0.000119446 0.000035693 4 1 -0.000003904 -0.000032796 0.000013253 5 6 -0.000015016 -0.000119445 0.000035690 6 1 -0.000003904 0.000032798 0.000013256 7 6 0.000009999 0.000039649 -0.000097377 8 1 -0.000002866 -0.000042160 0.000003758 9 6 0.000019007 0.000024418 0.000026984 10 1 0.000003283 -0.000002488 0.000006961 11 1 -0.000014229 -0.000007195 -0.000018452 12 6 0.000019010 -0.000024424 0.000026980 13 1 0.000003283 0.000002488 0.000006962 14 1 -0.000014229 0.000007196 -0.000018453 15 6 0.000021484 -0.000000003 -0.000000195 16 6 0.000043289 -0.000162321 -0.000034024 17 6 0.000043286 0.000162322 -0.000034020 18 1 0.000045454 0.000000001 -0.000008628 19 1 0.000001977 -0.000024326 0.000024944 20 1 0.000001977 0.000024327 0.000024945 21 1 -0.000025888 0.000000000 -0.000056620 22 8 -0.000062059 -0.000090031 0.000070982 23 8 -0.000062063 0.000090034 0.000070978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162322 RMS 0.000049098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108639 RMS 0.000020829 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= -1.84D-06 DEPred=-1.41D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9368D-02 Trust test= 1.31D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05011 0.05501 0.06535 0.06872 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08787 0.09268 0.10145 0.10593 Eigenvalues --- 0.11746 0.12149 0.12701 0.15069 0.16000 Eigenvalues --- 0.16847 0.18526 0.21788 0.24077 0.24229 Eigenvalues --- 0.25536 0.25908 0.27387 0.28070 0.28693 Eigenvalues --- 0.30305 0.32823 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37056 Eigenvalues --- 0.39064 0.39536 0.52410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50583413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36298 -0.41460 0.03733 0.01463 -0.00034 Iteration 1 RMS(Cart)= 0.00070729 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R2 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R3 2.94291 -0.00001 -0.00013 0.00004 -0.00010 2.94281 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R7 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R8 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00004 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R14 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R15 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R17 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R19 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R21 2.93670 -0.00011 -0.00006 -0.00037 -0.00044 2.93626 R22 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R23 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R24 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R25 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 A1 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A2 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A3 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A4 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A5 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A6 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A7 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A8 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A9 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A10 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A11 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A12 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A14 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A20 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A27 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A28 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A32 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A33 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A34 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A36 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A39 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A40 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A42 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A45 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A46 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A48 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 D1 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D4 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D5 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D6 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D7 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D8 1.03923 0.00000 -0.00016 0.00011 -0.00004 1.03918 D9 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 D10 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D11 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D12 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D13 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D14 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D15 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D16 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D17 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D18 1.06159 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D19 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D20 3.09405 0.00001 0.00017 0.00007 0.00024 3.09430 D21 -1.09653 0.00000 0.00025 -0.00003 0.00022 -1.09630 D22 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D23 1.06468 -0.00001 0.00010 -0.00003 0.00006 1.06475 D24 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D25 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D29 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D30 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D31 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D32 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D33 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D34 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D35 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D36 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D37 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D38 -1.03923 0.00000 0.00016 -0.00011 0.00004 -1.03918 D39 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D40 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D41 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D42 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D43 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D44 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D45 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D46 1.09653 0.00000 -0.00025 0.00003 -0.00022 1.09630 D47 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D48 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D49 -1.06159 0.00002 -0.00017 0.00025 0.00009 -1.06150 D50 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D51 -1.06468 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D52 3.12589 0.00002 -0.00018 0.00013 -0.00004 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10975 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D55 -2.10430 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D56 -2.10975 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D59 2.10430 0.00001 0.00002 0.00009 0.00010 2.10440 D60 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43692 -0.00001 -0.00161 -0.00143 -0.00304 2.43388 D63 -1.73468 -0.00002 -0.00126 -0.00181 -0.00307 -1.73776 D64 0.37779 -0.00001 -0.00170 -0.00123 -0.00293 0.37485 D65 -2.43692 0.00001 0.00161 0.00143 0.00304 -2.43388 D66 1.73468 0.00002 0.00126 0.00181 0.00307 1.73776 D67 -0.37779 0.00001 0.00170 0.00123 0.00293 -0.37485 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12042 0.00000 -0.00014 0.00005 -0.00009 -2.12050 D70 2.13766 -0.00001 -0.00036 0.00000 -0.00036 2.13730 D71 2.12042 0.00000 0.00014 -0.00005 0.00009 2.12050 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02511 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D74 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13730 D75 2.02511 0.00001 0.00022 0.00005 0.00027 2.02538 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86244 -0.00002 -0.00085 -0.00087 -0.00172 -1.86416 D78 0.22627 -0.00001 -0.00099 -0.00077 -0.00176 0.22451 D79 2.30771 -0.00001 -0.00092 -0.00078 -0.00169 2.30602 D80 1.86244 0.00002 0.00085 0.00087 0.00172 1.86416 D81 -0.22627 0.00001 0.00099 0.00077 0.00176 -0.22451 D82 -2.30771 0.00001 0.00092 0.00078 0.00169 -2.30602 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005429 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-3.036681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090823 1.496893 0.016052 2 1 0 0.072017 0.403645 0.050193 3 6 0 -0.008126 2.122062 1.388117 4 1 0 -0.073672 1.513663 2.286094 5 6 0 -0.008130 3.460810 1.388127 6 1 0 -0.073681 4.069195 2.286113 7 6 0 0.090814 4.086001 0.016071 8 1 0 0.072001 5.179248 0.050229 9 6 0 1.393708 3.569446 -0.662696 10 1 0 1.453846 3.959993 -1.686537 11 1 0 2.260933 3.961191 -0.122706 12 6 0 1.393713 2.013466 -0.662708 13 1 0 1.453854 1.622935 -1.686555 14 1 0 2.260941 1.621719 -0.122723 15 6 0 -2.985078 2.791435 0.191433 16 6 0 -1.081106 3.568350 -0.855148 17 6 0 -1.081101 2.014548 -0.855159 18 1 0 -4.045543 2.791434 -0.088378 19 1 0 -0.990129 3.979258 -1.868267 20 1 0 -0.990120 1.603656 -1.868285 21 1 0 -2.883546 2.791427 1.286480 22 8 0 -2.367304 1.647616 -0.363645 23 8 0 -2.367312 3.935266 -0.363628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.511023 2.179317 0.000000 4 H 2.276056 2.500524 1.086650 0.000000 5 C 2.397781 3.338076 1.338748 2.145232 0.000000 6 H 3.434673 4.296141 2.145232 2.555532 1.086650 7 C 2.589108 3.682562 2.397781 3.434673 1.511023 8 H 3.682562 4.775603 3.338076 4.296141 2.179317 9 C 2.540411 3.503909 2.875047 3.882630 2.486530 10 H 3.289910 4.192052 3.868960 4.909139 3.440948 11 H 3.286548 4.180596 3.288405 4.152480 2.771578 12 C 1.557269 2.201507 2.486530 3.331435 2.875047 13 H 2.184630 2.532279 3.440948 4.257607 3.868960 14 H 2.178131 2.510975 2.771578 3.356262 3.288406 15 C 3.341821 3.881664 3.277553 3.807439 3.277553 16 C 2.534432 3.487792 2.876677 3.886395 2.489000 17 C 1.549317 2.178154 2.489001 3.336656 2.876677 18 H 4.335466 4.761831 4.350727 4.800684 4.350727 19 H 3.298674 4.194479 3.875247 4.917089 3.440525 20 H 2.174985 2.499744 3.440525 4.255213 3.875247 21 H 3.483773 3.995655 2.954051 3.244580 2.954051 22 O 2.491842 2.769298 2.976490 3.507108 3.452836 23 O 3.483138 4.312067 3.452836 4.259809 2.976490 6 7 8 9 10 6 H 0.000000 7 C 2.276056 0.000000 8 H 2.500524 1.093942 0.000000 9 C 3.331435 1.557269 2.201507 0.000000 10 H 4.257607 2.184630 2.532279 1.097449 0.000000 11 H 3.356262 2.178130 2.510975 1.094136 1.759818 12 C 3.882630 2.540411 3.503909 1.555980 2.200184 13 H 4.909139 3.289910 4.192052 2.200184 2.337058 14 H 4.152480 3.286548 4.180596 2.199388 2.926507 15 C 3.807439 3.341821 3.881664 4.528642 4.959470 16 C 3.336656 1.549317 2.178154 2.482286 2.696401 17 C 3.886395 2.534432 3.487792 2.929066 3.301803 18 H 4.800685 4.335466 4.761831 5.524544 5.844906 19 H 4.255213 2.174985 2.499744 2.702596 2.450798 20 H 4.917089 3.298674 4.194479 3.316687 3.399755 21 H 3.244580 3.483773 3.995655 4.764399 5.386775 22 O 4.259809 3.483138 4.312067 4.234155 4.658146 23 O 3.507108 2.491842 2.769298 3.790585 4.043754 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.926507 1.097449 0.000000 14 H 2.339473 1.094136 1.759818 0.000000 15 C 5.384018 4.528642 4.959470 5.384018 0.000000 16 C 3.443838 2.929066 3.301803 3.936381 2.307388 17 C 3.936381 2.482286 2.696400 3.443838 2.307388 18 H 6.414137 5.524544 5.844906 6.414137 1.096759 19 H 3.690083 3.316687 3.399755 4.378855 3.103725 20 H 4.378855 2.702595 2.450798 3.690083 3.103725 21 H 5.460752 4.764399 5.386775 5.460752 1.099744 22 O 5.179890 3.790585 4.043754 4.634584 1.413534 23 O 4.634584 4.234155 4.658145 5.179890 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553802 0.000000 18 H 3.159022 3.159022 0.000000 19 H 1.097056 2.212408 3.730213 0.000000 20 H 2.212408 1.097056 3.730213 2.375602 0.000000 21 H 2.904990 2.904990 1.800131 3.866316 3.866316 22 O 2.363281 1.424972 2.049531 3.097911 2.040222 23 O 1.424972 2.363281 2.049531 2.040222 3.097911 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073095 2.287650 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 0.731391 -1.294555 0.107735 2 1 0 0.712581 -2.387802 0.141876 3 6 0 0.632444 -0.669385 1.479800 4 1 0 0.566896 -1.277784 2.377777 5 6 0 0.632444 0.669363 1.479810 6 1 0 0.566896 1.277748 2.377796 7 6 0 0.731391 1.294553 0.107754 8 1 0 0.712581 2.387800 0.141912 9 6 0 2.034283 0.777994 -0.571014 10 1 0 2.094422 1.168541 -1.594854 11 1 0 2.901509 1.169736 -0.031023 12 6 0 2.034283 -0.777986 -0.571025 13 1 0 2.094422 -1.168517 -1.594872 14 1 0 2.901509 -1.169736 -0.031040 15 6 0 -2.344506 -0.000002 0.283116 16 6 0 -0.440531 0.776907 -0.763465 17 6 0 -0.440531 -0.776895 -0.763477 18 1 0 -3.404971 0.000000 0.003305 19 1 0 -0.349552 1.187814 -1.776584 20 1 0 -0.349552 -1.187788 -1.776602 21 1 0 -2.242973 -0.000010 1.378163 22 8 0 -1.726736 -1.143823 -0.271962 23 8 0 -1.726736 1.143827 -0.271945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622970 1.0592409 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 674.9066532516 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000081 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) = -500.585709594 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 -0.000002178 -0.000024061 -0.000057640 2 1 -0.000002304 0.000014696 0.000005184 3 6 -0.000001011 0.000042466 0.000021005 4 1 -0.000001151 -0.000010609 0.000005261 5 6 -0.000001005 -0.000042470 0.000021003 6 1 -0.000001151 0.000010609 0.000005262 7 6 -0.000002182 0.000024066 -0.000057639 8 1 -0.000002303 -0.000014697 0.000005182 9 6 0.000011346 0.000031117 0.000011075 10 1 -0.000003122 -0.000002567 0.000004346 11 1 -0.000009520 -0.000003033 -0.000003385 12 6 0.000011349 -0.000031119 0.000011077 13 1 -0.000003124 0.000002566 0.000004348 14 1 -0.000009520 0.000003034 -0.000003386 15 6 0.000005495 -0.000000002 -0.000061127 16 6 0.000054484 -0.000080533 -0.000014106 17 6 0.000054483 0.000080531 -0.000014105 18 1 -0.000015258 0.000000001 0.000024362 19 1 0.000007918 -0.000006581 0.000004901 20 1 0.000007918 0.000006581 0.000004901 21 1 -0.000010527 0.000000001 -0.000002780 22 8 -0.000044319 0.000011893 0.000043132 23 8 -0.000044319 -0.000011890 0.000043130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080533 RMS 0.000026382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065012 RMS 0.000011324 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= -3.67D-07 DEPred=-3.04D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.73D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00463 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05009 0.05538 0.06535 0.06860 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09684 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14615 0.16000 Eigenvalues --- 0.16845 0.18528 0.20199 0.24229 0.24743 Eigenvalues --- 0.25535 0.25784 0.27420 0.28070 0.28623 Eigenvalues --- 0.30133 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33231 0.33337 0.33380 0.33825 Eigenvalues --- 0.34527 0.35056 0.35938 0.36214 0.36342 Eigenvalues --- 0.39070 0.39354 0.51287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.99292816D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12751 -0.03338 -0.17837 0.07878 0.00546 Iteration 1 RMS(Cart)= 0.00014566 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R2 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R3 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R4 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.52987 -0.00002 -0.00003 -0.00001 -0.00005 2.52982 R7 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R8 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R14 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R17 2.07257 0.00001 -0.00005 0.00007 0.00002 2.07259 R18 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R22 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R23 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R24 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R25 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 A1 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A4 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A5 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A6 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A7 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A8 1.99736 0.00000 -0.00003 0.00001 -0.00002 1.99734 A9 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A10 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A11 1.99736 0.00000 -0.00003 0.00001 -0.00002 1.99734 A12 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A13 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A14 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00000 -0.00002 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91181 0.00000 -0.00002 0.00000 -0.00002 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A33 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A43 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A46 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A47 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A48 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D2 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D3 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D4 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D5 2.14370 0.00000 -0.00010 0.00006 -0.00003 2.14366 D6 -0.99705 0.00001 -0.00002 0.00002 -0.00001 -0.99705 D7 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D8 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D9 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D10 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D11 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D12 1.16828 0.00000 -0.00001 -0.00001 -0.00001 1.16827 D13 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D14 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D15 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D16 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D17 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D18 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D19 0.94626 0.00000 0.00005 0.00000 0.00005 0.94630 D20 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D21 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D22 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D23 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D24 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D25 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D29 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D30 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D31 0.99705 -0.00001 0.00002 -0.00002 0.00001 0.99705 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D34 -2.14370 0.00000 0.00010 -0.00006 0.00003 -2.14366 D35 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D36 -1.16828 0.00000 0.00001 0.00001 0.00001 -1.16827 D37 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D38 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D39 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D40 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D42 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D43 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D44 -0.94626 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D49 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D52 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D55 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D56 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D63 -1.73776 0.00000 -0.00030 -0.00028 -0.00058 -1.73834 D64 0.37485 -0.00001 -0.00042 -0.00028 -0.00070 0.37415 D65 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D66 1.73776 0.00000 0.00030 0.00028 0.00058 1.73834 D67 -0.37485 0.00001 0.00042 0.00028 0.00070 -0.37415 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12048 D70 2.13730 0.00000 0.00003 -0.00010 -0.00007 2.13724 D71 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12048 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D74 -2.13730 0.00000 -0.00003 0.00010 0.00006 -2.13724 D75 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86416 -0.00001 -0.00030 -0.00016 -0.00045 -1.86461 D78 0.22451 0.00000 -0.00024 -0.00017 -0.00041 0.22410 D79 2.30602 -0.00001 -0.00028 -0.00011 -0.00040 2.30562 D80 1.86416 0.00001 0.00030 0.00016 0.00045 1.86461 D81 -0.22451 0.00000 0.00024 0.00017 0.00041 -0.22410 D82 -2.30602 0.00001 0.00028 0.00011 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.786636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.5824 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.0691 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,12) 108.2598 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8345 -DE/DX = 0.0 ! ! A6 A(12,1,17) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5122 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4404 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0474 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0474 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4404 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5122 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5824 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2598 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8345 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,7,16) 106.0768 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5385 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.3727 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.5385 -DE/DX = 0.0 ! ! A27 A(1,12,14) 109.2239 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.98 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0783 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8078 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8078 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5274 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5274 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5189 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7505 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9964 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2745 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5189 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7505 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2745 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7575 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8762 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.0751 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -122.2997 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.749 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 122.8248 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.1265 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.7878 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 59.5407 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.1495 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -54.7008 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.3723 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 66.9375 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 61.9709 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -59.7006 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -176.3908 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 177.8494 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -59.077 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 60.8194 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 54.2165 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 177.2901 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -62.8135 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -62.068 -DE/DX = 0.0 ! ! D23 D(12,1,17,20) 61.0056 -DE/DX = 0.0 ! ! D24 D(12,1,17,22) -179.098 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.9499 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.9499 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.0751 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 57.1265 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.8762 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 122.2997 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.3723 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -66.9375 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 54.7008 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -59.5407 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 176.3908 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) -61.9709 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -54.2165 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -177.2901 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 62.8135 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -177.8494 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 59.077 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -60.8194 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -61.0056 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) 179.098 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.8797 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.5731 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.5472 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.5473 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4511 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5661 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4774 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4511 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5661 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4774 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -121.496 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0455 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.4585 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0455 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -106.8083 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8633 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.125 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.8083 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8633 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090823 1.496893 0.016052 2 1 0 0.072017 0.403645 0.050193 3 6 0 -0.008126 2.122062 1.388117 4 1 0 -0.073672 1.513663 2.286094 5 6 0 -0.008130 3.460810 1.388127 6 1 0 -0.073681 4.069195 2.286113 7 6 0 0.090814 4.086001 0.016071 8 1 0 0.072001 5.179248 0.050229 9 6 0 1.393708 3.569446 -0.662696 10 1 0 1.453846 3.959993 -1.686537 11 1 0 2.260933 3.961191 -0.122706 12 6 0 1.393713 2.013466 -0.662708 13 1 0 1.453854 1.622935 -1.686555 14 1 0 2.260941 1.621719 -0.122723 15 6 0 -2.985078 2.791435 0.191433 16 6 0 -1.081106 3.568350 -0.855148 17 6 0 -1.081101 2.014548 -0.855159 18 1 0 -4.045543 2.791434 -0.088378 19 1 0 -0.990129 3.979258 -1.868267 20 1 0 -0.990120 1.603656 -1.868285 21 1 0 -2.883546 2.791427 1.286480 22 8 0 -2.367304 1.647616 -0.363645 23 8 0 -2.367312 3.935266 -0.363628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.511023 2.179317 0.000000 4 H 2.276056 2.500524 1.086650 0.000000 5 C 2.397781 3.338076 1.338748 2.145232 0.000000 6 H 3.434673 4.296141 2.145232 2.555532 1.086650 7 C 2.589108 3.682562 2.397781 3.434673 1.511023 8 H 3.682562 4.775603 3.338076 4.296141 2.179317 9 C 2.540411 3.503909 2.875047 3.882630 2.486530 10 H 3.289910 4.192052 3.868960 4.909139 3.440948 11 H 3.286548 4.180596 3.288405 4.152480 2.771578 12 C 1.557269 2.201507 2.486530 3.331435 2.875047 13 H 2.184630 2.532279 3.440948 4.257607 3.868960 14 H 2.178131 2.510975 2.771578 3.356262 3.288406 15 C 3.341821 3.881664 3.277553 3.807439 3.277553 16 C 2.534432 3.487792 2.876677 3.886395 2.489000 17 C 1.549317 2.178154 2.489001 3.336656 2.876677 18 H 4.335466 4.761831 4.350727 4.800684 4.350727 19 H 3.298674 4.194479 3.875247 4.917089 3.440525 20 H 2.174985 2.499744 3.440525 4.255213 3.875247 21 H 3.483773 3.995655 2.954051 3.244580 2.954051 22 O 2.491842 2.769298 2.976490 3.507108 3.452836 23 O 3.483138 4.312067 3.452836 4.259809 2.976490 6 7 8 9 10 6 H 0.000000 7 C 2.276056 0.000000 8 H 2.500524 1.093942 0.000000 9 C 3.331435 1.557269 2.201507 0.000000 10 H 4.257607 2.184630 2.532279 1.097449 0.000000 11 H 3.356262 2.178130 2.510975 1.094136 1.759818 12 C 3.882630 2.540411 3.503909 1.555980 2.200184 13 H 4.909139 3.289910 4.192052 2.200184 2.337058 14 H 4.152480 3.286548 4.180596 2.199388 2.926507 15 C 3.807439 3.341821 3.881664 4.528642 4.959470 16 C 3.336656 1.549317 2.178154 2.482286 2.696401 17 C 3.886395 2.534432 3.487792 2.929066 3.301803 18 H 4.800685 4.335466 4.761831 5.524544 5.844906 19 H 4.255213 2.174985 2.499744 2.702596 2.450798 20 H 4.917089 3.298674 4.194479 3.316687 3.399755 21 H 3.244580 3.483773 3.995655 4.764399 5.386775 22 O 4.259809 3.483138 4.312067 4.234155 4.658146 23 O 3.507108 2.491842 2.769298 3.790585 4.043754 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.926507 1.097449 0.000000 14 H 2.339473 1.094136 1.759818 0.000000 15 C 5.384018 4.528642 4.959470 5.384018 0.000000 16 C 3.443838 2.929066 3.301803 3.936381 2.307388 17 C 3.936381 2.482286 2.696400 3.443838 2.307388 18 H 6.414137 5.524544 5.844906 6.414137 1.096759 19 H 3.690083 3.316687 3.399755 4.378855 3.103725 20 H 4.378855 2.702595 2.450798 3.690083 3.103725 21 H 5.460752 4.764399 5.386775 5.460752 1.099744 22 O 5.179890 3.790585 4.043754 4.634584 1.413534 23 O 4.634584 4.234155 4.658145 5.179890 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553802 0.000000 18 H 3.159022 3.159022 0.000000 19 H 1.097056 2.212408 3.730213 0.000000 20 H 2.212408 1.097056 3.730213 2.375602 0.000000 21 H 2.904990 2.904990 1.800131 3.866316 3.866316 22 O 2.363281 1.424972 2.049531 3.097911 2.040222 23 O 1.424972 2.363281 2.049531 2.040222 3.097911 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073095 2.287650 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 0.731391 -1.294555 0.107735 2 1 0 0.712581 -2.387802 0.141876 3 6 0 0.632444 -0.669385 1.479800 4 1 0 0.566896 -1.277784 2.377777 5 6 0 0.632444 0.669363 1.479810 6 1 0 0.566896 1.277748 2.377796 7 6 0 0.731391 1.294553 0.107754 8 1 0 0.712581 2.387800 0.141912 9 6 0 2.034283 0.777994 -0.571014 10 1 0 2.094422 1.168541 -1.594854 11 1 0 2.901509 1.169736 -0.031023 12 6 0 2.034283 -0.777986 -0.571025 13 1 0 2.094422 -1.168517 -1.594872 14 1 0 2.901509 -1.169736 -0.031040 15 6 0 -2.344506 -0.000002 0.283116 16 6 0 -0.440531 0.776907 -0.763465 17 6 0 -0.440531 -0.776895 -0.763477 18 1 0 -3.404971 0.000000 0.003305 19 1 0 -0.349552 1.187814 -1.776584 20 1 0 -0.349552 -1.187788 -1.776602 21 1 0 -2.242973 -0.000010 1.378163 22 8 0 -1.726736 -1.143823 -0.271962 23 8 0 -1.726736 1.143827 -0.271945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622970 1.0592409 ********************************************************************** 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 0.09738 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 0.56468 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 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63616 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 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 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 5.082384 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941697 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941697 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008009 0.000148 -0.045469 0.005446 0.360505 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C -0.043914 0.005288 -0.030771 -0.000116 -0.029883 0.003026 10 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 11 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 12 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 13 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 14 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 15 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 16 C -0.048107 0.005480 -0.028432 0.000063 -0.026687 0.002309 17 C 0.343219 -0.037270 -0.026687 0.002309 -0.028432 0.000063 18 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 19 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 20 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 21 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 22 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 23 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 7 8 9 10 11 12 1 C 0.008009 0.000148 -0.043914 0.001133 0.001518 0.327552 2 H 0.000148 0.000001 0.005288 -0.000157 -0.000133 -0.036562 3 C -0.045469 0.006232 -0.030771 0.000968 0.002201 -0.029883 4 H 0.005446 -0.000137 -0.000116 0.000018 -0.000009 0.003026 5 C 0.360505 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 6 H -0.042708 -0.005661 0.003026 -0.000170 0.000506 -0.000116 7 C 5.082384 0.369219 0.327552 -0.036319 -0.025572 -0.043914 8 H 0.369219 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.327552 -0.036562 5.111681 0.360620 0.367223 0.351543 10 H -0.036319 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.025572 -0.002562 0.367223 -0.036783 0.583397 -0.030269 12 C -0.043914 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H 0.001133 -0.000157 -0.032473 -0.008683 0.004279 0.360620 14 H 0.001518 -0.000133 -0.030269 0.004279 -0.009863 0.367223 15 C 0.000408 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.343219 -0.037270 -0.033794 -0.005205 0.003783 -0.016249 17 C -0.048107 0.005480 -0.016249 0.001435 0.000220 -0.033794 18 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.064674 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H 0.002838 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.002649 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O 0.000024 -0.000065 0.000215 0.000001 0.000001 0.002811 23 O -0.049861 0.000432 0.002811 0.000069 -0.000061 0.000215 13 14 15 16 17 18 1 C -0.036319 -0.025572 0.000408 -0.048107 0.343219 -0.000444 2 H -0.001858 -0.002562 -0.000365 0.005480 -0.037270 -0.000004 3 C 0.005205 -0.004543 0.001171 -0.028432 -0.026687 0.000368 4 H -0.000170 0.000506 -0.000082 0.000063 0.002309 -0.000003 5 C 0.000968 0.002201 0.001171 -0.026687 -0.028432 0.000368 6 H 0.000018 -0.000009 -0.000082 0.002309 0.000063 -0.000003 7 C 0.001133 0.001518 0.000408 0.343219 -0.048107 -0.000444 8 H -0.000157 -0.000133 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.032473 -0.030269 -0.000047 -0.033794 -0.016249 0.000014 10 H -0.008683 0.004279 -0.000008 -0.005205 0.001435 0.000000 11 H 0.004279 -0.009863 0.000002 0.003783 0.000220 0.000000 12 C 0.360620 0.367223 -0.000047 -0.016249 -0.033794 0.000014 13 H 0.605967 -0.036783 -0.000008 0.001435 -0.005205 0.000000 14 H -0.036783 0.583397 0.000002 0.000220 0.003783 0.000000 15 C -0.000008 0.000002 4.639605 -0.059601 -0.059601 0.364983 16 C 0.001435 0.000220 -0.059601 4.892629 0.331143 0.003252 17 C -0.005205 0.003783 -0.059601 0.331143 4.892629 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627351 19 H -0.000441 0.000020 0.006308 0.365725 -0.034798 0.000260 20 H 0.006535 -0.000230 0.006308 -0.034798 0.365725 0.000260 21 H -0.000003 0.000001 0.358833 0.001235 0.001235 -0.069858 22 O 0.000069 -0.000061 0.264797 -0.036360 0.246286 -0.034084 23 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.034084 19 20 21 22 23 1 C 0.002838 -0.064674 0.002649 -0.049861 0.000024 2 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 3 C 0.000872 0.005960 0.001422 0.005344 -0.000935 4 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 5 C 0.005960 0.000872 0.001422 -0.000935 0.005344 6 H -0.000173 0.000019 0.000313 -0.000027 0.000132 7 C -0.064674 0.002838 0.002649 0.000024 -0.049861 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000160 0.000491 -0.000086 0.000215 0.002811 10 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 11 H -0.000230 0.000020 0.000001 0.000001 -0.000061 12 C 0.000491 0.000160 -0.000086 0.002811 0.000215 13 H -0.000441 0.006535 -0.000003 0.000069 0.000001 14 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 15 C 0.006308 0.006308 0.358833 0.264797 0.264797 16 C 0.365725 -0.034798 0.001235 -0.036360 0.246286 17 C -0.034798 0.365725 0.001235 0.246286 -0.036360 18 H 0.000260 0.000260 -0.069858 -0.034084 -0.034084 19 H 0.627300 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627300 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673621 -0.049626 -0.049626 22 O 0.002296 -0.041649 -0.049626 8.247639 -0.048661 23 O -0.041649 0.002296 -0.049626 -0.048661 8.247639 Mulliken charges: 1 1 C -0.147984 2 H 0.131865 3 C -0.113997 4 H 0.131078 5 C -0.113997 6 H 0.131078 7 C -0.147984 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.211412 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126466 22 O -0.508717 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508717 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6755 Y= 0.0000 Z= 0.0879 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8816 YY= -66.7229 ZZ= -62.1810 XY= 0.0000 XZ= -1.9482 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9531 YY= -1.7944 ZZ= 2.7475 XY= 0.0000 XZ= -1.9482 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3683 YYY= 0.0000 ZZZ= -1.2805 XYY= 6.8160 XXY= 0.0000 XXZ= 3.2859 XZZ= -5.0467 YZZ= 0.0000 YYZ= 1.6145 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7056 YYYY= -445.6094 ZZZZ= -349.6698 XXXY= 0.0000 XXXZ= -5.3792 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 2.3680 ZZZY= -0.0003 XXYY= -250.0530 XXZZ= -222.8134 YYZZ= -128.5713 XXYZ= -0.0002 YYXZ= 0.8469 ZZXY= 0.0000 N-N= 6.749066532516D+02 E-N=-2.515053840718D+03 KE= 4.960199771606D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C9H12O2|SB6014|09- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||EX2_PRODUCTOPT_ENDO||0,1|C,0.0908231538,1.4968926045,0.0160 519621|H,0.0720167673,0.4036450635,0.0501932665|C,-0.0081258286,2.1220 622975,1.388117002|H,-0.0736719928,1.5136633665,2.2860943928|C,-0.0081 303701,3.4608102647,1.388126942|H,-0.0736806497,4.0691954214,2.2861133 617|C,0.090814418,4.0860009655,0.0160711812|H,0.0720006417,5.179247874 ,0.0502287158|C,1.3937079413,3.5694462267,-0.6626964403|H,1.4538464209 ,3.959993222,-1.6865373923|H,2.2609333104,3.9611914055,-0.1227055944|C ,1.3937131788,2.0134662171,-0.6627080419|H,1.4538542397,1.6229348958,- 1.6865548226|H,2.2609412172,1.6217188256,-0.1227230842|C,-2.9850777704 ,2.7914350441,0.1914326311|C,-1.0811058547,3.5683502303,-0.8551479488| C,-1.081100587,2.01454836,-0.8551594936|H,-4.0455425721,2.791433527,-0 .0883779806|H,-0.9901285708,3.9792582023,-1.8682668721|H,-0.9901204807 ,1.6036560619,-1.8682845204|H,-2.8835455123,2.7914272182,1.2864800641| O,-2.3673037628,1.6476162528,-0.3636451908|O,-2.3673115071,3.935266293 2,-0.3636281372||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RM SD=4.082e-009|RMSF=2.638e-005|Dipole=0.659177,0.000002,0.0345736|Quadr upole=-0.7086136,-1.3340951,2.0427087,0.0000129,-1.4484144,-0.0000301| PG=C01 [X(C9H12O2)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 8 minutes 39.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 16:18:28 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.chk" ------------------- EX2_PRODUCTOPT_ENDO ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0908231538,1.4968926045,0.0160519621 H,0,0.0720167673,0.4036450635,0.0501932665 C,0,-0.0081258286,2.1220622975,1.388117002 H,0,-0.0736719928,1.5136633665,2.2860943928 C,0,-0.0081303701,3.4608102647,1.388126942 H,0,-0.0736806497,4.0691954214,2.2861133617 C,0,0.090814418,4.0860009655,0.0160711812 H,0,0.0720006417,5.179247874,0.0502287158 C,0,1.3937079413,3.5694462267,-0.6626964403 H,0,1.4538464209,3.959993222,-1.6865373923 H,0,2.2609333104,3.9611914055,-0.1227055944 C,0,1.3937131788,2.0134662171,-0.6627080419 H,0,1.4538542397,1.6229348958,-1.6865548226 H,0,2.2609412172,1.6217188256,-0.1227230842 C,0,-2.9850777704,2.7914350441,0.1914326311 C,0,-1.0811058547,3.5683502303,-0.8551479488 C,0,-1.081100587,2.01454836,-0.8551594936 H,0,-4.0455425721,2.791433527,-0.0883779806 H,0,-0.9901285708,3.9792582023,-1.8682668721 H,0,-0.9901204807,1.6036560619,-1.8682845204 H,0,-2.8835455123,2.7914272182,1.2864800641 O,0,-2.3673037628,1.6476162528,-0.3636451908 O,0,-2.3673115071,3.9352662932,-0.3636281372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3387 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5824 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.0691 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.7826 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 108.2598 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8345 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 106.0767 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.5122 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4404 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 124.0474 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 124.0474 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4404 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.5122 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.5824 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.2598 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 108.8345 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0691 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 106.0768 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.5385 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 109.3727 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.5385 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 109.2239 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.98 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0783 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8078 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8078 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5274 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5274 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 109.5189 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2745 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5189 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.7505 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9964 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2745 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.8762 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.0751 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -122.2997 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 57.749 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 122.8248 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -57.1265 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 59.5407 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -57.1495 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -54.7008 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -176.3723 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 66.9375 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 61.9709 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -59.7006 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -176.3908 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 177.8494 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -59.077 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 60.8194 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 54.2165 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) 177.2901 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -62.8135 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -62.068 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,20) 61.0056 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,22) -179.098 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 179.9499 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -179.9499 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.0751 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -57.749 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 57.1265 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.8762 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 122.2997 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -122.8248 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 176.3723 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -66.9375 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 54.7008 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -59.5407 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 178.7878 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) 59.7006 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 176.3908 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) -61.9709 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -54.2165 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) -177.2901 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 62.8135 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -177.8494 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 59.077 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -60.8194 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 62.068 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -61.0056 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) 179.098 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.8797 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.5731 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -120.8797 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5472 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.5473 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 139.4511 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -99.5661 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 21.4774 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -139.4511 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 99.5661 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -21.4774 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -121.496 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 122.4585 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 121.496 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -116.0455 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -122.4585 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 116.0455 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -106.8083 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 12.8633 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 132.125 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 106.8083 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -12.8633 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -132.125 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 0.090823 1.496893 0.016052 2 1 0 0.072017 0.403645 0.050193 3 6 0 -0.008126 2.122062 1.388117 4 1 0 -0.073672 1.513663 2.286094 5 6 0 -0.008130 3.460810 1.388127 6 1 0 -0.073681 4.069195 2.286113 7 6 0 0.090814 4.086001 0.016071 8 1 0 0.072001 5.179248 0.050229 9 6 0 1.393708 3.569446 -0.662696 10 1 0 1.453846 3.959993 -1.686537 11 1 0 2.260933 3.961191 -0.122706 12 6 0 1.393713 2.013466 -0.662708 13 1 0 1.453854 1.622935 -1.686555 14 1 0 2.260941 1.621719 -0.122723 15 6 0 -2.985078 2.791435 0.191433 16 6 0 -1.081106 3.568350 -0.855148 17 6 0 -1.081101 2.014548 -0.855159 18 1 0 -4.045543 2.791434 -0.088378 19 1 0 -0.990129 3.979258 -1.868267 20 1 0 -0.990120 1.603656 -1.868285 21 1 0 -2.883546 2.791427 1.286480 22 8 0 -2.367304 1.647616 -0.363645 23 8 0 -2.367312 3.935266 -0.363628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093942 0.000000 3 C 1.511023 2.179317 0.000000 4 H 2.276056 2.500524 1.086650 0.000000 5 C 2.397781 3.338076 1.338748 2.145232 0.000000 6 H 3.434673 4.296141 2.145232 2.555532 1.086650 7 C 2.589108 3.682562 2.397781 3.434673 1.511023 8 H 3.682562 4.775603 3.338076 4.296141 2.179317 9 C 2.540411 3.503909 2.875047 3.882630 2.486530 10 H 3.289910 4.192052 3.868960 4.909139 3.440948 11 H 3.286548 4.180596 3.288405 4.152480 2.771578 12 C 1.557269 2.201507 2.486530 3.331435 2.875047 13 H 2.184630 2.532279 3.440948 4.257607 3.868960 14 H 2.178131 2.510975 2.771578 3.356262 3.288406 15 C 3.341821 3.881664 3.277553 3.807439 3.277553 16 C 2.534432 3.487792 2.876677 3.886395 2.489000 17 C 1.549317 2.178154 2.489001 3.336656 2.876677 18 H 4.335466 4.761831 4.350727 4.800684 4.350727 19 H 3.298674 4.194479 3.875247 4.917089 3.440525 20 H 2.174985 2.499744 3.440525 4.255213 3.875247 21 H 3.483773 3.995655 2.954051 3.244580 2.954051 22 O 2.491842 2.769298 2.976490 3.507108 3.452836 23 O 3.483138 4.312067 3.452836 4.259809 2.976490 6 7 8 9 10 6 H 0.000000 7 C 2.276056 0.000000 8 H 2.500524 1.093942 0.000000 9 C 3.331435 1.557269 2.201507 0.000000 10 H 4.257607 2.184630 2.532279 1.097449 0.000000 11 H 3.356262 2.178130 2.510975 1.094136 1.759818 12 C 3.882630 2.540411 3.503909 1.555980 2.200184 13 H 4.909139 3.289910 4.192052 2.200184 2.337058 14 H 4.152480 3.286548 4.180596 2.199388 2.926507 15 C 3.807439 3.341821 3.881664 4.528642 4.959470 16 C 3.336656 1.549317 2.178154 2.482286 2.696401 17 C 3.886395 2.534432 3.487792 2.929066 3.301803 18 H 4.800685 4.335466 4.761831 5.524544 5.844906 19 H 4.255213 2.174985 2.499744 2.702596 2.450798 20 H 4.917089 3.298674 4.194479 3.316687 3.399755 21 H 3.244580 3.483773 3.995655 4.764399 5.386775 22 O 4.259809 3.483138 4.312067 4.234155 4.658146 23 O 3.507108 2.491842 2.769298 3.790585 4.043754 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.926507 1.097449 0.000000 14 H 2.339473 1.094136 1.759818 0.000000 15 C 5.384018 4.528642 4.959470 5.384018 0.000000 16 C 3.443838 2.929066 3.301803 3.936381 2.307388 17 C 3.936381 2.482286 2.696400 3.443838 2.307388 18 H 6.414137 5.524544 5.844906 6.414137 1.096759 19 H 3.690083 3.316687 3.399755 4.378855 3.103725 20 H 4.378855 2.702595 2.450798 3.690083 3.103725 21 H 5.460752 4.764399 5.386775 5.460752 1.099744 22 O 5.179890 3.790585 4.043754 4.634584 1.413534 23 O 4.634584 4.234155 4.658145 5.179890 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553802 0.000000 18 H 3.159022 3.159022 0.000000 19 H 1.097056 2.212408 3.730213 0.000000 20 H 2.212408 1.097056 3.730213 2.375602 0.000000 21 H 2.904990 2.904990 1.800131 3.866316 3.866316 22 O 2.363281 1.424972 2.049531 3.097911 2.040222 23 O 1.424972 2.363281 2.049531 2.040222 3.097911 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073095 2.287650 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 0.731391 -1.294555 0.107735 2 1 0 0.712581 -2.387802 0.141876 3 6 0 0.632444 -0.669385 1.479800 4 1 0 0.566896 -1.277784 2.377777 5 6 0 0.632444 0.669363 1.479810 6 1 0 0.566896 1.277748 2.377796 7 6 0 0.731391 1.294553 0.107754 8 1 0 0.712581 2.387800 0.141912 9 6 0 2.034283 0.777994 -0.571014 10 1 0 2.094422 1.168541 -1.594854 11 1 0 2.901509 1.169736 -0.031023 12 6 0 2.034283 -0.777986 -0.571025 13 1 0 2.094422 -1.168517 -1.594872 14 1 0 2.901509 -1.169736 -0.031040 15 6 0 -2.344506 -0.000002 0.283116 16 6 0 -0.440531 0.776907 -0.763465 17 6 0 -0.440531 -0.776895 -0.763477 18 1 0 -3.404971 0.000000 0.003305 19 1 0 -0.349552 1.187814 -1.776584 20 1 0 -0.349552 -1.187788 -1.776602 21 1 0 -2.242973 -0.000010 1.378163 22 8 0 -1.726736 -1.143823 -0.271962 23 8 0 -1.726736 1.143827 -0.271945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622970 1.0592409 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 674.9066532516 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCTOPT_ENDO.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) = -500.585709594 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. 55 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= 3.26D-13 7.91D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 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 0.09738 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 0.56468 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 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63616 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 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 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 5.082383 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941697 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941697 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008009 0.000148 -0.045469 0.005446 0.360505 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C -0.043914 0.005288 -0.030771 -0.000116 -0.029883 0.003026 10 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 11 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 12 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 13 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 14 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 15 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 16 C -0.048107 0.005480 -0.028432 0.000063 -0.026687 0.002309 17 C 0.343219 -0.037270 -0.026687 0.002309 -0.028432 0.000063 18 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 19 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 20 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 21 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 22 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 23 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 7 8 9 10 11 12 1 C 0.008009 0.000148 -0.043914 0.001133 0.001518 0.327552 2 H 0.000148 0.000001 0.005288 -0.000157 -0.000133 -0.036562 3 C -0.045469 0.006232 -0.030771 0.000968 0.002201 -0.029883 4 H 0.005446 -0.000137 -0.000116 0.000018 -0.000009 0.003026 5 C 0.360505 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 6 H -0.042708 -0.005661 0.003026 -0.000170 0.000506 -0.000116 7 C 5.082383 0.369219 0.327552 -0.036319 -0.025572 -0.043914 8 H 0.369219 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.327552 -0.036562 5.111681 0.360620 0.367223 0.351543 10 H -0.036319 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.025572 -0.002562 0.367223 -0.036783 0.583397 -0.030269 12 C -0.043914 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H 0.001133 -0.000157 -0.032473 -0.008683 0.004279 0.360620 14 H 0.001518 -0.000133 -0.030269 0.004279 -0.009863 0.367223 15 C 0.000408 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.343219 -0.037270 -0.033794 -0.005205 0.003783 -0.016249 17 C -0.048107 0.005480 -0.016249 0.001435 0.000220 -0.033794 18 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.064674 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H 0.002838 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.002649 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O 0.000024 -0.000065 0.000215 0.000001 0.000001 0.002811 23 O -0.049861 0.000432 0.002811 0.000069 -0.000061 0.000215 13 14 15 16 17 18 1 C -0.036319 -0.025572 0.000408 -0.048107 0.343219 -0.000444 2 H -0.001858 -0.002562 -0.000365 0.005480 -0.037270 -0.000004 3 C 0.005205 -0.004543 0.001171 -0.028432 -0.026687 0.000368 4 H -0.000170 0.000506 -0.000082 0.000063 0.002309 -0.000003 5 C 0.000968 0.002201 0.001171 -0.026687 -0.028432 0.000368 6 H 0.000018 -0.000009 -0.000082 0.002309 0.000063 -0.000003 7 C 0.001133 0.001518 0.000408 0.343219 -0.048107 -0.000444 8 H -0.000157 -0.000133 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.032473 -0.030269 -0.000047 -0.033794 -0.016249 0.000014 10 H -0.008683 0.004279 -0.000008 -0.005205 0.001435 0.000000 11 H 0.004279 -0.009863 0.000002 0.003783 0.000220 0.000000 12 C 0.360620 0.367223 -0.000047 -0.016249 -0.033794 0.000014 13 H 0.605967 -0.036783 -0.000008 0.001435 -0.005205 0.000000 14 H -0.036783 0.583397 0.000002 0.000220 0.003783 0.000000 15 C -0.000008 0.000002 4.639604 -0.059601 -0.059601 0.364983 16 C 0.001435 0.000220 -0.059601 4.892629 0.331143 0.003252 17 C -0.005205 0.003783 -0.059601 0.331143 4.892629 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627351 19 H -0.000441 0.000020 0.006308 0.365725 -0.034798 0.000260 20 H 0.006535 -0.000230 0.006308 -0.034798 0.365725 0.000260 21 H -0.000003 0.000001 0.358833 0.001235 0.001235 -0.069858 22 O 0.000069 -0.000061 0.264797 -0.036360 0.246286 -0.034084 23 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.034084 19 20 21 22 23 1 C 0.002838 -0.064674 0.002649 -0.049861 0.000024 2 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 3 C 0.000872 0.005960 0.001422 0.005344 -0.000935 4 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 5 C 0.005960 0.000872 0.001422 -0.000935 0.005344 6 H -0.000173 0.000019 0.000313 -0.000027 0.000132 7 C -0.064674 0.002838 0.002649 0.000024 -0.049861 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000160 0.000491 -0.000086 0.000215 0.002811 10 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 11 H -0.000230 0.000020 0.000001 0.000001 -0.000061 12 C 0.000491 0.000160 -0.000086 0.002811 0.000215 13 H -0.000441 0.006535 -0.000003 0.000069 0.000001 14 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 15 C 0.006308 0.006308 0.358833 0.264797 0.264797 16 C 0.365725 -0.034798 0.001235 -0.036360 0.246286 17 C -0.034798 0.365725 0.001235 0.246286 -0.036360 18 H 0.000260 0.000260 -0.069858 -0.034084 -0.034084 19 H 0.627300 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627300 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673621 -0.049626 -0.049626 22 O 0.002296 -0.041649 -0.049626 8.247639 -0.048661 23 O -0.041649 0.002296 -0.049626 -0.048661 8.247639 Mulliken charges: 1 1 C -0.147983 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147983 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126466 22 O -0.508717 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508717 APT charges: 1 1 C 0.049085 2 H -0.043183 3 C -0.035101 4 H 0.011830 5 C -0.035101 6 H 0.011830 7 C 0.049085 8 H -0.043183 9 C 0.091032 10 H -0.042335 11 H -0.040329 12 C 0.091032 13 H -0.042335 14 H -0.040329 15 C 0.839483 16 C 0.434932 17 C 0.434932 18 H -0.079991 19 H -0.070861 20 H -0.070861 21 H -0.093062 22 O -0.688286 23 O -0.688286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005902 3 C -0.023270 5 C -0.023270 7 C 0.005902 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364071 17 C 0.364071 22 O -0.688286 23 O -0.688286 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6755 Y= 0.0000 Z= 0.0879 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8816 YY= -66.7229 ZZ= -62.1810 XY= 0.0000 XZ= -1.9482 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9531 YY= -1.7944 ZZ= 2.7475 XY= 0.0000 XZ= -1.9482 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3683 YYY= 0.0000 ZZZ= -1.2805 XYY= 6.8160 XXY= 0.0000 XXZ= 3.2859 XZZ= -5.0467 YZZ= 0.0000 YYZ= 1.6145 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7057 YYYY= -445.6094 ZZZZ= -349.6698 XXXY= 0.0000 XXXZ= -5.3792 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 2.3680 ZZZY= -0.0003 XXYY= -250.0530 XXZZ= -222.8134 YYZZ= -128.5713 XXYZ= -0.0002 YYXZ= 0.8469 ZZXY= 0.0000 N-N= 6.749066532516D+02 E-N=-2.515053838107D+03 KE= 4.960199762417D+02 Exact polarizability: 91.660 0.000 87.263 -4.525 0.000 85.072 Approx polarizability: 121.203 0.000 141.886 -5.894 0.000 125.788 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 --- -5.9131 -0.0006 0.0003 0.0005 8.7569 9.6862 Low frequencies --- 82.0127 179.8889 221.6521 Diagonal vibrational polarizability: 11.8388657 3.6652948 7.4594815 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 -- 82.0125 179.8843 221.6517 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1513 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 2 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 3 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 4 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 5 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 14 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 17 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 20 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 21 1 0.00 0.40 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 -- 223.0796 340.8097 349.4029 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9142 0.1465 1.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 3 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 4 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 5 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 6 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 7 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.14 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.14 14 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 0.02 -0.19 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3569 482.8106 568.3990 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 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 3 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 4 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 5 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 7 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 8 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 14 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 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 -- 641.3401 652.8394 733.9165 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0192 0.0465 38.7849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 2 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 3 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 4 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 5 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 6 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 7 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 14 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 1 -0.02 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 -- 744.3318 791.6770 812.5842 Red. masses -- 7.1260 2.1582 4.8431 Frc consts -- 2.3261 0.7969 1.8841 IR Inten -- 3.8501 4.4205 6.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 2 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 3 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 4 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 5 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 6 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 7 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 8 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 9 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 10 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 11 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 12 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 13 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 14 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 -0.40 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 -- 834.7061 859.3927 865.8217 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1446 9.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 2 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 3 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 4 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 5 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 6 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 7 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 9 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 10 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 11 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 12 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 13 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 14 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 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 -- 916.2189 959.8026 971.3719 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2340 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 2 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 3 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 4 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 5 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 6 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 7 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 8 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 9 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 10 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 11 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 12 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 13 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 14 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 -0.06 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 -- 997.5409 999.6181 1003.2421 Red. masses -- 3.1319 4.9523 2.1891 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1190 9.9747 3.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 2 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 3 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 4 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 5 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 6 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 7 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 11 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 14 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 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 -- 1035.0221 1050.6220 1055.8832 Red. masses -- 3.8595 2.7360 2.4468 Frc consts -- 2.4360 1.7793 1.6072 IR Inten -- 0.7100 7.1378 8.9912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 2 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 3 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 4 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 5 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 6 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 7 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 11 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 14 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.00 -0.08 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 -- 1108.6946 1114.8393 1140.4474 Red. masses -- 6.9745 1.7386 2.7905 Frc consts -- 5.0511 1.2732 2.1384 IR Inten -- 18.0137 0.1837 165.7701 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 2 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 3 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 4 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 5 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 6 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 7 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 11 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 14 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 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 -- 1152.8565 1175.9763 1195.8835 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5711 14.4096 112.9305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 2 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 3 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 4 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 5 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 7 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 8 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 10 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 12 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 13 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 14 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 15 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 -0.05 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 -- 1212.2286 1223.0187 1262.4152 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6959 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 3 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 5 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 7 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 8 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 14 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 0.03 0.00 -0.01 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 -- 1271.8328 1284.1732 1326.5220 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 2 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 3 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 4 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 5 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 6 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 8 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 14 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 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 -- 1344.2444 1357.9272 1359.2483 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3361 1.5888 IR Inten -- 0.2701 2.5667 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 2 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 3 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 4 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 5 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 6 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 7 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 8 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 14 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 -0.09 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 -- 1369.1216 1377.1696 1416.8254 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 2 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 3 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 5 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 6 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 7 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 8 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 9 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 10 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 11 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 12 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 13 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 14 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 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 -- 1429.9320 1457.1108 1517.7661 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 2 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 3 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 5 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 10 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 13 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 14 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 21 1 0.00 0.11 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 -- 1536.8562 1580.6877 1693.7295 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5013 4.5876 1.2298 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 -0.06 0.00 2 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 21 1 -0.01 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 -- 3017.0870 3042.4317 3046.0052 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7847 1.1457 32.8100 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 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 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 -0.13 0.06 -0.10 0.14 -0.06 0.10 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 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 -- 3055.9072 3061.7908 3075.8330 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0185 102.5456 88.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 10 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 11 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 12 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 14 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 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 -- 3093.4936 3098.4100 3100.0053 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4454 68.4005 10.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 11 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 14 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3113.2513 3185.5506 3207.6968 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 6 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 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 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 0.32 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 0.00 0.00 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 0.01 0.02 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378501552.736711703.80623 X 0.99969 0.00000 -0.02507 Y 0.00000 1.00000 -0.00001 Z 0.02507 0.00001 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.7 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.95 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.72 2211.19 2274.25 2436.90 4340.91 4377.38 4382.52 4396.76 4405.23 4425.43 4450.84 4457.92 4460.21 4479.27 4583.29 4615.15 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 0.150352D-76 -76.822890 -176.891242 Total V=0 0.147896D+16 15.169956 34.930115 Vib (Bot) 0.372482D-90 -90.428894 -208.220224 Vib (Bot) 1 0.251033D+01 0.399731 0.920415 Vib (Bot) 2 0.111660D+01 0.047898 0.110289 Vib (Bot) 3 0.891788D+00 -0.049738 -0.114526 Vib (Bot) 4 0.885544D+00 -0.052790 -0.121553 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607784 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638191 Vib (Bot) 7 0.433786D+00 -0.362725 -0.835204 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366397D+02 1.563952 3.601133 Vib (V=0) 1 0.305964D+01 0.485670 1.118298 Vib (V=0) 2 0.172344D+01 0.236395 0.544320 Vib (V=0) 3 0.152239D+01 0.182527 0.420283 Vib (V=0) 4 0.151695D+01 0.180971 0.416702 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150095 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002183 -0.000024073 -0.000057667 2 1 -0.000002302 0.000014709 0.000005188 3 6 -0.000001008 0.000042388 0.000020992 4 1 -0.000001154 -0.000010603 0.000005269 5 6 -0.000001003 -0.000042392 0.000020990 6 1 -0.000001154 0.000010604 0.000005270 7 6 -0.000002187 0.000024078 -0.000057666 8 1 -0.000002301 -0.000014710 0.000005186 9 6 0.000011328 0.000031144 0.000011080 10 1 -0.000003117 -0.000002569 0.000004346 11 1 -0.000009508 -0.000003034 -0.000003381 12 6 0.000011332 -0.000031145 0.000011083 13 1 -0.000003119 0.000002569 0.000004347 14 1 -0.000009508 0.000003034 -0.000003382 15 6 0.000005537 -0.000000002 -0.000061143 16 6 0.000054485 -0.000080515 -0.000014079 17 6 0.000054485 0.000080513 -0.000014078 18 1 -0.000015260 0.000000001 0.000024361 19 1 0.000007922 -0.000006580 0.000004890 20 1 0.000007922 0.000006581 0.000004890 21 1 -0.000010536 0.000000001 -0.000002792 22 8 -0.000044336 0.000011927 0.000043149 23 8 -0.000044336 -0.000011923 0.000043147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080515 RMS 0.000026382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065000 RMS 0.000011324 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 0.32977 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53274 Angle between quadratic step and forces= 65.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015331 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 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.52987 -0.00002 0.00000 -0.00005 -0.00005 2.52982 R7 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R8 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R22 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R23 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R24 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R25 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 A1 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A3 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A8 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A9 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A10 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A11 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A27 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A35 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A36 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D4 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D5 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D6 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D7 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D8 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D9 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D10 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D11 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D12 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D13 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D14 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D15 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D16 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D17 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D18 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D19 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D20 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D21 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D22 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D23 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D24 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D25 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D29 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D30 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D31 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D34 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D36 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D37 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D38 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D39 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D40 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D41 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D44 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D48 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D55 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43388 0.00001 0.00000 -0.00038 -0.00038 2.43350 D63 -1.73776 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D64 0.37485 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D65 -2.43388 -0.00001 0.00000 0.00038 0.00038 -2.43350 D66 1.73776 0.00000 0.00000 0.00064 0.00064 1.73839 D67 -0.37485 0.00001 0.00000 0.00069 0.00069 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D70 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D71 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D74 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D75 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86463 D78 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D79 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D80 1.86416 0.00001 0.00000 0.00047 0.00047 1.86463 D81 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D82 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.896771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.5824 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.0691 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,12) 108.2598 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8345 -DE/DX = 0.0 ! ! A6 A(12,1,17) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5122 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4404 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0474 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0474 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4404 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5122 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5824 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2598 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8345 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,7,16) 106.0768 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5385 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.3727 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.5385 -DE/DX = 0.0 ! ! A27 A(1,12,14) 109.2239 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.98 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0783 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8078 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8078 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5274 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5274 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5189 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7505 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9964 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2745 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5189 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7505 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2745 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7575 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8762 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.0751 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -122.2997 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.749 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 122.8248 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.1265 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.7878 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 59.5407 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.1495 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -54.7008 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.3723 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 66.9375 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 61.9709 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -59.7006 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -176.3908 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 177.8494 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -59.077 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 60.8194 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 54.2165 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 177.2901 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -62.8135 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -62.068 -DE/DX = 0.0 ! ! D23 D(12,1,17,20) 61.0056 -DE/DX = 0.0 ! ! D24 D(12,1,17,22) -179.098 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.9499 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.9499 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.0751 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 57.1265 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.8762 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 122.2997 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.3723 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -66.9375 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 54.7008 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -59.5407 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 176.3908 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) -61.9709 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -54.2165 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -177.2901 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 62.8135 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -177.8494 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 59.077 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -60.8194 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -61.0056 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) 179.098 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.8797 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.5731 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.5472 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.5473 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4511 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5661 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4774 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4511 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5661 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4774 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -121.496 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0455 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.4585 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0455 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -106.8083 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8633 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.125 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.8083 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8633 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|SB6014|09- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||EX2_PRODUCTOPT_ENDO||0,1|C,0.0908231538,1.4968926045,0.016 0519621|H,0.0720167673,0.4036450635,0.0501932665|C,-0.0081258286,2.122 0622975,1.388117002|H,-0.0736719928,1.5136633665,2.2860943928|C,-0.008 1303701,3.4608102647,1.388126942|H,-0.0736806497,4.0691954214,2.286113 3617|C,0.090814418,4.0860009655,0.0160711812|H,0.0720006417,5.17924787 4,0.0502287158|C,1.3937079413,3.5694462267,-0.6626964403|H,1.453846420 9,3.959993222,-1.6865373923|H,2.2609333104,3.9611914055,-0.1227055944| C,1.3937131788,2.0134662171,-0.6627080419|H,1.4538542397,1.6229348958, -1.6865548226|H,2.2609412172,1.6217188256,-0.1227230842|C,-2.985077770 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Eisenhower Job cpu time: 0 days 0 hours 9 minutes 56.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 16:28:24 2017.