Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2348. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34056 0.387 0. C -0.34028 -2.21775 0.00052 C 0.81565 -0.13612 -0.89568 H 0.79717 0.31792 -1.90415 C 0.8158 -1.69475 -0.89539 H 0.79738 -2.14917 -1.90369 H -0.32342 -3.32381 0.04649 H -0.32393 1.49307 0.04553 C -1.65326 -1.68892 -0.64208 H -1.7639 -2.08126 -1.66672 H -2.51773 -2.0715 -0.07099 C -1.65342 -0.14237 -0.64241 H -1.76411 0.24952 -1.66721 H -2.51797 0.24028 -0.0715 O 2.10848 -2.06757 -0.37082 O 2.10825 0.23715 -0.37121 C 2.71038 -0.91504 0.24868 H 3.77448 -0.91498 -0.02573 H 2.48966 -0.91488 1.32601 C -0.22431 -0.24442 1.37151 C -0.22416 -1.58577 1.37178 H -0.15094 0.39465 2.23678 H -0.15065 -2.22448 2.2373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5533 estimate D2E/DX2 ! ! R2 R(1,8) 1.1071 estimate D2E/DX2 ! ! R3 R(1,12) 1.5545 estimate D2E/DX2 ! ! R4 R(1,20) 1.5143 estimate D2E/DX2 ! ! R5 R(2,5) 1.5533 estimate D2E/DX2 ! ! R6 R(2,7) 1.1071 estimate D2E/DX2 ! ! R7 R(2,9) 1.5545 estimate D2E/DX2 ! ! R8 R(2,21) 1.5143 estimate D2E/DX2 ! ! R9 R(3,4) 1.1061 estimate D2E/DX2 ! ! R10 R(3,5) 1.5586 estimate D2E/DX2 ! ! R11 R(3,16) 1.444 estimate D2E/DX2 ! ! R12 R(5,6) 1.1061 estimate D2E/DX2 ! ! R13 R(5,15) 1.444 estimate D2E/DX2 ! ! R14 R(9,10) 1.1028 estimate D2E/DX2 ! ! R15 R(9,11) 1.1045 estimate D2E/DX2 ! ! R16 R(9,12) 1.5466 estimate D2E/DX2 ! ! R17 R(12,13) 1.1028 estimate D2E/DX2 ! ! R18 R(12,14) 1.1045 estimate D2E/DX2 ! ! R19 R(15,17) 1.4403 estimate D2E/DX2 ! ! R20 R(16,17) 1.4403 estimate D2E/DX2 ! ! R21 R(17,18) 1.0989 estimate D2E/DX2 ! ! R22 R(17,19) 1.0997 estimate D2E/DX2 ! ! R23 R(20,21) 1.3414 estimate D2E/DX2 ! ! R24 R(20,22) 1.0782 estimate D2E/DX2 ! ! R25 R(21,23) 1.0782 estimate D2E/DX2 ! ! A1 A(3,1,8) 110.4258 estimate D2E/DX2 ! ! A2 A(3,1,12) 106.0017 estimate D2E/DX2 ! ! A3 A(3,1,20) 108.9465 estimate D2E/DX2 ! ! A4 A(8,1,12) 111.7085 estimate D2E/DX2 ! ! A5 A(8,1,20) 112.2196 estimate D2E/DX2 ! ! A6 A(12,1,20) 107.2845 estimate D2E/DX2 ! ! A7 A(5,2,7) 110.4257 estimate D2E/DX2 ! ! A8 A(5,2,9) 106.0015 estimate D2E/DX2 ! ! A9 A(5,2,21) 108.9469 estimate D2E/DX2 ! ! A10 A(7,2,9) 111.7087 estimate D2E/DX2 ! ! A11 A(7,2,21) 112.2196 estimate D2E/DX2 ! ! A12 A(9,2,21) 107.2841 estimate D2E/DX2 ! ! A13 A(1,3,4) 112.0273 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.6786 estimate D2E/DX2 ! ! A15 A(1,3,16) 111.704 estimate D2E/DX2 ! ! A16 A(4,3,5) 114.2457 estimate D2E/DX2 ! ! A17 A(4,3,16) 103.8859 estimate D2E/DX2 ! ! A18 A(5,3,16) 104.9715 estimate D2E/DX2 ! ! A19 A(2,5,3) 109.6787 estimate D2E/DX2 ! ! A20 A(2,5,6) 112.0273 estimate D2E/DX2 ! ! A21 A(2,5,15) 111.7042 estimate D2E/DX2 ! ! A22 A(3,5,6) 114.2457 estimate D2E/DX2 ! ! A23 A(3,5,15) 104.9714 estimate D2E/DX2 ! ! A24 A(6,5,15) 103.8858 estimate D2E/DX2 ! ! A25 A(2,9,10) 110.3529 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.2386 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.899 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.1816 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.8291 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.2691 estimate D2E/DX2 ! ! A31 A(1,12,9) 109.8991 estimate D2E/DX2 ! ! A32 A(1,12,13) 110.3528 estimate D2E/DX2 ! ! A33 A(1,12,14) 109.2386 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.829 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.2691 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.1816 estimate D2E/DX2 ! ! A37 A(5,15,17) 108.8905 estimate D2E/DX2 ! ! A38 A(3,16,17) 108.8906 estimate D2E/DX2 ! ! A39 A(15,17,16) 106.2794 estimate D2E/DX2 ! ! A40 A(15,17,18) 107.2961 estimate D2E/DX2 ! ! A41 A(15,17,19) 109.7313 estimate D2E/DX2 ! ! A42 A(16,17,18) 107.2962 estimate D2E/DX2 ! ! A43 A(16,17,19) 109.7311 estimate D2E/DX2 ! ! A44 A(18,17,19) 116.0389 estimate D2E/DX2 ! ! A45 A(1,20,21) 114.6544 estimate D2E/DX2 ! ! A46 A(1,20,22) 119.0069 estimate D2E/DX2 ! ! A47 A(21,20,22) 126.3388 estimate D2E/DX2 ! ! A48 A(2,21,20) 114.6544 estimate D2E/DX2 ! ! A49 A(2,21,23) 119.0067 estimate D2E/DX2 ! ! A50 A(20,21,23) 126.3388 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -54.6002 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 177.4367 estimate D2E/DX2 ! ! D3 D(8,1,3,16) 61.483 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 66.5585 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -61.4047 estimate D2E/DX2 ! ! D6 D(12,1,3,16) -177.3583 estimate D2E/DX2 ! ! D7 D(20,1,3,4) -178.2755 estimate D2E/DX2 ! ! D8 D(20,1,3,5) 53.7614 estimate D2E/DX2 ! ! D9 D(20,1,3,16) -62.1923 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 61.5522 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -60.9694 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -177.3469 estimate D2E/DX2 ! ! D13 D(8,1,12,9) -178.1199 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 59.3584 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -57.0191 estimate D2E/DX2 ! ! D16 D(20,1,12,9) -54.7421 estimate D2E/DX2 ! ! D17 D(20,1,12,13) -177.2638 estimate D2E/DX2 ! ! D18 D(20,1,12,14) 66.3587 estimate D2E/DX2 ! ! D19 D(3,1,20,21) -56.6803 estimate D2E/DX2 ! ! D20 D(3,1,20,22) 123.3115 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -179.283 estimate D2E/DX2 ! ! D22 D(8,1,20,22) 0.7088 estimate D2E/DX2 ! ! D23 D(12,1,20,21) 57.6539 estimate D2E/DX2 ! ! D24 D(12,1,20,22) -122.3543 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -177.4347 estimate D2E/DX2 ! ! D26 D(7,2,5,6) 54.6023 estimate D2E/DX2 ! ! D27 D(7,2,5,15) -61.4809 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 61.4066 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -66.5564 estimate D2E/DX2 ! ! D30 D(9,2,5,15) 177.3604 estimate D2E/DX2 ! ! D31 D(21,2,5,3) -53.7591 estimate D2E/DX2 ! ! D32 D(21,2,5,6) 178.2778 estimate D2E/DX2 ! ! D33 D(21,2,5,15) 62.1946 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 60.9709 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 177.3484 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -61.5509 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -59.3569 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 57.0206 estimate D2E/DX2 ! ! D39 D(7,2,9,12) 178.1214 estimate D2E/DX2 ! ! D40 D(21,2,9,10) 177.2655 estimate D2E/DX2 ! ! D41 D(21,2,9,11) -66.357 estimate D2E/DX2 ! ! D42 D(21,2,9,12) 54.7438 estimate D2E/DX2 ! ! D43 D(5,2,21,20) 56.6804 estimate D2E/DX2 ! ! D44 D(5,2,21,23) -123.3119 estimate D2E/DX2 ! ! D45 D(7,2,21,20) 179.2834 estimate D2E/DX2 ! ! D46 D(7,2,21,23) -0.7089 estimate D2E/DX2 ! ! D47 D(9,2,21,20) -57.6536 estimate D2E/DX2 ! ! D48 D(9,2,21,23) 122.3541 estimate D2E/DX2 ! ! D49 D(1,3,5,2) -0.0016 estimate D2E/DX2 ! ! D50 D(1,3,5,6) 126.719 estimate D2E/DX2 ! ! D51 D(1,3,5,15) -120.1466 estimate D2E/DX2 ! ! D52 D(4,3,5,2) -126.7222 estimate D2E/DX2 ! ! D53 D(4,3,5,6) -0.0016 estimate D2E/DX2 ! ! D54 D(4,3,5,15) 113.1328 estimate D2E/DX2 ! ! D55 D(16,3,5,2) 120.1432 estimate D2E/DX2 ! ! D56 D(16,3,5,6) -113.1363 estimate D2E/DX2 ! ! D57 D(16,3,5,15) -0.0018 estimate D2E/DX2 ! ! D58 D(1,3,16,17) 104.0027 estimate D2E/DX2 ! ! D59 D(4,3,16,17) -135.0522 estimate D2E/DX2 ! ! D60 D(5,3,16,17) -14.7881 estimate D2E/DX2 ! ! D61 D(2,5,15,17) -103.9999 estimate D2E/DX2 ! ! D62 D(3,5,15,17) 14.7911 estimate D2E/DX2 ! ! D63 D(6,5,15,17) 135.055 estimate D2E/DX2 ! ! D64 D(2,9,12,1) -0.0012 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 122.2384 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -120.4811 estimate D2E/DX2 ! ! D67 D(10,9,12,1) -122.2408 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -0.0013 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 117.2793 estimate D2E/DX2 ! ! D70 D(11,9,12,1) 120.4785 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -117.2819 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -0.0013 estimate D2E/DX2 ! ! D73 D(5,15,17,16) -24.2746 estimate D2E/DX2 ! ! D74 D(5,15,17,18) -138.8149 estimate D2E/DX2 ! ! D75 D(5,15,17,19) 94.3055 estimate D2E/DX2 ! ! D76 D(3,16,17,15) 24.2734 estimate D2E/DX2 ! ! D77 D(3,16,17,18) 138.8136 estimate D2E/DX2 ! ! D78 D(3,16,17,19) -94.3068 estimate D2E/DX2 ! ! D79 D(1,20,21,2) -0.0005 estimate D2E/DX2 ! ! D80 D(1,20,21,23) 179.9912 estimate D2E/DX2 ! ! D81 D(22,20,21,2) -179.9916 estimate D2E/DX2 ! ! D82 D(22,20,21,23) 0.0001 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 -0.340557 0.386997 0.000000 2 6 0 -0.340281 -2.217754 0.000517 3 6 0 0.815650 -0.136120 -0.895680 4 1 0 0.797168 0.317921 -1.904152 5 6 0 0.815800 -1.694747 -0.895389 6 1 0 0.797377 -2.149167 -1.903692 7 1 0 -0.323418 -3.323807 0.046487 8 1 0 -0.323932 1.493072 0.045530 9 6 0 -1.653261 -1.688921 -0.642084 10 1 0 -1.763899 -2.081264 -1.666723 11 1 0 -2.517726 -2.071503 -0.070992 12 6 0 -1.653416 -0.142370 -0.642407 13 1 0 -1.764110 0.249521 -1.667213 14 1 0 -2.517971 0.240277 -0.071495 15 8 0 2.108483 -2.067569 -0.370816 16 8 0 2.108246 0.237149 -0.371205 17 6 0 2.710383 -0.915044 0.248678 18 1 0 3.774479 -0.914982 -0.025728 19 1 0 2.489656 -0.914883 1.326013 20 6 0 -0.224312 -0.244416 1.371509 21 6 0 -0.224164 -1.585770 1.371775 22 1 0 -0.150936 0.394653 2.236781 23 1 0 -0.150648 -2.224480 2.237299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604751 0.000000 3 C 1.553290 2.544120 0.000000 4 H 2.219231 3.369154 1.106124 0.000000 5 C 2.544119 1.553289 1.558627 2.251396 0.000000 6 H 3.369134 2.219230 2.251395 2.467088 1.106125 7 H 3.711135 1.107136 3.513759 4.280524 2.199724 8 H 1.107137 3.711135 2.199725 2.537539 3.513760 9 C 2.538681 1.554515 2.927631 3.409521 2.482027 10 H 3.300936 2.196590 3.321470 3.517318 2.720147 11 H 3.284711 2.183522 3.941727 4.478654 3.454558 12 C 1.554514 2.538679 2.482030 2.794500 2.927610 13 H 2.196589 3.300918 2.720137 2.573123 3.321419 14 H 2.183522 3.284728 3.454560 3.788774 3.941719 15 O 3.487147 2.481308 2.382728 3.124297 1.444023 16 O 2.481307 3.487121 1.444025 2.018756 2.382731 17 C 3.326468 3.326438 2.346549 3.132933 2.346544 18 H 4.316171 4.316150 3.180898 3.730001 3.180900 19 H 3.385751 3.385699 2.888717 3.849453 2.888704 20 C 1.514342 2.405646 2.496677 3.477010 2.885155 21 C 2.405644 1.514343 2.885143 3.924138 2.496685 22 H 2.244817 3.444038 3.320892 4.248778 3.887243 23 H 3.444036 2.244816 3.887227 4.951139 3.320899 6 7 8 9 10 6 H 0.000000 7 H 2.537550 0.000000 8 H 4.280503 4.816879 0.000000 9 C 2.794478 2.217085 3.516391 0.000000 10 H 2.573111 2.560076 4.216775 1.102751 0.000000 11 H 3.788764 2.529240 4.187183 1.104452 1.764853 12 C 3.409466 3.516392 2.217083 1.546551 2.195618 13 H 3.517221 4.216756 2.560082 2.195617 2.330785 14 H 4.478607 4.187204 2.529229 2.189772 2.915978 15 O 2.018754 2.768830 4.332222 3.790472 4.083492 16 O 3.124324 4.332189 2.768845 4.234626 4.695414 17 C 3.132946 3.879042 3.879093 4.520369 5.004801 18 H 3.730027 4.753989 4.754027 5.517177 5.892937 19 H 3.849449 3.918353 3.918439 4.651484 5.330070 20 C 3.924139 3.353827 2.187923 2.860603 3.869779 21 C 3.477017 2.187924 3.353826 2.471555 3.442204 22 H 4.951145 4.319037 2.457241 3.858254 4.895831 23 H 4.248792 2.457240 4.319036 3.291734 4.226639 11 12 13 14 15 11 H 0.000000 12 C 2.189772 0.000000 13 H 2.915992 1.102751 0.000000 14 H 2.311780 1.104452 1.764853 0.000000 15 O 4.635916 4.234624 4.695373 5.178786 0.000000 16 O 5.178766 3.790473 4.083495 4.635916 2.304718 17 C 5.364020 4.520376 5.004791 5.364044 1.440267 18 H 6.397768 5.517179 5.892920 6.397784 2.055015 19 H 5.325718 4.651505 5.330081 5.325763 2.086434 20 C 3.267844 2.471560 3.442206 2.752828 3.435333 21 C 2.752806 2.860611 3.869777 3.267878 2.951270 22 H 4.124250 3.291742 4.226649 3.309807 4.238758 23 H 3.309784 3.858264 4.895830 4.124291 3.454064 16 17 18 19 20 16 O 0.000000 17 C 1.440268 0.000000 18 H 2.055016 1.098908 0.000000 19 H 2.086432 1.099714 1.864933 0.000000 20 C 2.951234 3.212931 4.288620 2.795929 0.000000 21 C 3.435280 3.212909 4.288603 2.795890 1.341354 22 H 3.454027 3.722231 4.716246 3.084981 1.078188 23 H 4.238692 3.722195 4.716217 3.084914 2.162330 21 22 23 21 C 0.000000 22 H 2.162330 0.000000 23 H 1.078187 2.619133 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 0.724337 -1.302378 0.099132 2 6 0 0.724311 1.302374 0.099195 3 6 0 -0.427924 -0.779306 -0.801645 4 1 0 -0.405112 -1.233525 -1.809948 5 6 0 -0.427924 0.779321 -0.801626 6 1 0 -0.405084 1.233563 -1.809919 7 1 0 0.707356 2.408436 0.144899 8 1 0 0.707408 -2.408443 0.144782 9 6 0 2.040014 0.773302 -0.537614 10 1 0 2.155133 1.165456 -1.561831 11 1 0 2.902031 1.155901 0.037156 12 6 0 2.040021 -0.773249 -0.537667 13 1 0 2.155121 -1.165329 -1.561915 14 1 0 2.902055 -1.155879 0.037056 15 8 0 -1.722834 1.152359 -0.282729 16 8 0 -1.722818 -1.152359 -0.282716 17 6 0 -2.327527 0.000000 0.334349 18 1 0 -3.390423 -0.000008 0.055331 19 1 0 -2.111474 0.000006 1.412631 20 6 0 0.602206 -0.670714 1.470014 21 6 0 0.602187 0.670640 1.470046 22 1 0 0.525016 -1.309625 2.335071 23 1 0 0.524979 1.309508 2.335132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267791 1.1684681 1.0611011 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.368798913430 -2.461136902301 0.187333064660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.368798913430 -2.461136902301 0.187333064660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.368798913430 -2.461136902301 0.187333064660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.368798913430 -2.461136902301 0.187333064660 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368749351724 2.461129254990 0.187450876645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.368749351724 2.461129254990 0.187450876645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.368749351724 2.461129254990 0.187450876645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368749351724 2.461129254990 0.187450876645 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.808658561163 -1.472674681315 -1.514889182796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.808658561163 -1.472674681315 -1.514889182796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.808658561163 -1.472674681315 -1.514889182796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.808658561163 -1.472674681315 -1.514889182796 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.765550647671 -2.331023721541 -3.420306276009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.765550647671 -2.331023721541 -3.420306276009 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.808659433589 1.472703556762 -1.514853260678 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -0.808659433589 1.472703556762 -1.514853260678 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -0.808659433589 1.472703556762 -1.514853260678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.808659433589 1.472703556762 -1.514853260678 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.765498301124 2.331097041328 -3.420250340206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.765498301124 2.331097041328 -3.420250340206 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.336708657456 4.551284690437 0.273818693751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.336708657456 4.551284690437 0.273818693751 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.336807125403 -4.551297663104 0.273599101642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.336807125403 -4.551297663104 0.273599101642 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.855068628633 1.461329645002 -1.015942515281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.855068628633 1.461329645002 -1.015942515281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.855068628633 1.461329645002 -1.015942515281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.855068628633 1.461329645002 -1.015942515281 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.072611755180 2.202392487423 -2.951433660133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.072611755180 2.202392487423 -2.951433660133 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.484044692828 2.184336343658 0.070214031587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.484044692828 2.184336343658 0.070214031587 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.855081419764 -1.461228272206 -1.016042839822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.855081419764 -1.461228272206 -1.016042839822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.855081419764 -1.461228272206 -1.016042839822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.855081419764 -1.461228272206 -1.016042839822 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.072588354647 -2.202152949719 -2.951591111449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.072588354647 -2.202152949719 -2.951591111449 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.484089123671 -2.184294859496 0.070026040501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.484089123671 -2.184294859496 0.070026040501 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.255684478195 2.177642505094 -0.534280686614 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.255684478195 2.177642505094 -0.534280686614 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.255684478195 2.177642505094 -0.534280686614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.255684478195 2.177642505094 -0.534280686614 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.255654808183 -2.177643413329 -0.534255639758 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.255654808183 -2.177643413329 -0.534255639758 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.255654808183 -2.177643413329 -0.534255639758 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.255654808183 -2.177643413329 -0.534255639758 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.398387966455 -0.000000586445 0.631828308763 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.398387966455 -0.000000586445 0.631828308763 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.398387966455 -0.000000586445 0.631828308763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.398387966455 -0.000000586445 0.631828308763 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.406970070395 -0.000015207643 0.104559764755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.406970070395 -0.000015207643 0.104559764755 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -3.990108072676 0.000010396942 2.669486350203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -3.990108072676 0.000010396942 2.669486350203 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.138004456313 -1.267465912561 2.777924590687 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.138004456313 -1.267465912561 2.777924590687 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.138004456313 -1.267465912561 2.777924590687 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.138004456313 -1.267465912561 2.777924590687 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.137967843473 1.267325858982 2.777984764473 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.137967843473 1.267325858982 2.777984764473 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.137967843473 1.267325858982 2.777984764473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.137967843473 1.267325858982 2.777984764473 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.992136688909 -2.474832629177 4.412645152218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.992136688909 -2.474832629177 4.412645152218 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.992067072015 2.474611571324 4.412760024202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.992067072015 2.474611571324 4.412760024202 0.1612777588D+00 0.1000000000D+01 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 673.3204073302 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=164757679. 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) = -500.580885564 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -- -19.14342 -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 -0.60867 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49639 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46103 -0.43033 -0.42455 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31704 -0.30652 -0.30442 -0.26324 -0.25404 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13777 0.13863 0.14086 0.15927 0.16033 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20294 Alpha virt. eigenvalues -- 0.20966 0.22028 0.22515 0.23251 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28706 0.30590 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41242 0.48272 0.50674 0.52665 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56510 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61545 0.63616 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73108 0.74866 Alpha virt. eigenvalues -- 0.79251 0.80392 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 0.91520 0.93323 Alpha virt. eigenvalues -- 0.94716 0.95287 0.97202 0.98265 1.01669 Alpha virt. eigenvalues -- 1.06267 1.10862 1.11563 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19074 1.21368 1.26268 1.28329 1.30322 Alpha virt. eigenvalues -- 1.39397 1.39411 1.47843 1.49007 1.50906 Alpha virt. eigenvalues -- 1.58488 1.62197 1.64351 1.68467 1.70447 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74883 1.75288 1.76005 Alpha virt. eigenvalues -- 1.80424 1.82672 1.83051 1.86328 1.86750 Alpha virt. eigenvalues -- 1.92178 1.95442 1.96235 1.96547 1.98435 Alpha virt. eigenvalues -- 2.02636 2.03304 2.05961 2.06026 2.10102 Alpha virt. eigenvalues -- 2.10363 2.13484 2.20943 2.21951 2.22763 Alpha virt. eigenvalues -- 2.24034 2.27063 2.28971 2.30037 2.36045 Alpha virt. eigenvalues -- 2.39336 2.40487 2.43587 2.43836 2.46782 Alpha virt. eigenvalues -- 2.47802 2.54196 2.59407 2.61406 2.65755 Alpha virt. eigenvalues -- 2.66275 2.69367 2.69569 2.70079 2.74803 Alpha virt. eigenvalues -- 2.77573 2.84212 2.86888 2.89192 2.92689 Alpha virt. eigenvalues -- 2.97424 3.13486 4.00052 4.17339 4.18038 Alpha virt. eigenvalues -- 4.26846 4.30003 4.42922 4.43127 4.56417 Alpha virt. eigenvalues -- 4.56631 4.71885 4.98219 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14342 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 2 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 3 2PX 0.00004 -0.00005 0.00003 0.00007 -0.00021 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 6 3S -0.00014 -0.00002 -0.00135 0.00342 0.00606 7 3PX -0.00020 0.00034 0.00021 -0.00181 -0.00276 8 3PY 0.00001 -0.00016 -0.00074 0.00048 0.00162 9 3PZ 0.00006 -0.00025 -0.00046 -0.00055 -0.00019 10 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 11 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 12 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 13 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 14 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 17 2S 0.00006 0.00006 0.00020 -0.00023 0.00047 18 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 21 3S 0.00013 -0.00004 -0.00135 0.00343 -0.00606 22 3PX 0.00024 0.00031 0.00021 -0.00181 0.00276 23 3PY 0.00004 0.00016 0.00074 -0.00048 0.00162 24 3PZ -0.00010 -0.00024 -0.00046 -0.00055 0.00019 25 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 26 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 27 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 29 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 31 3 C 1S -0.00001 0.00000 -0.00021 0.70187 0.70296 32 2S -0.00008 0.00014 -0.00042 0.03504 0.03646 33 2PX 0.00023 -0.00021 0.00001 -0.00037 -0.00025 34 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 35 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 36 3S 0.00146 -0.00122 0.00126 -0.01062 -0.02556 37 3PX -0.00127 0.00081 -0.00063 -0.00022 0.00000 38 3PY -0.00024 0.00040 0.00049 0.00073 -0.00484 39 3PZ 0.00039 -0.00008 0.00087 -0.00158 -0.00468 40 4XX -0.00019 0.00015 0.00008 -0.00613 -0.00585 41 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 42 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 43 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 44 4XZ 0.00005 -0.00005 -0.00013 -0.00006 -0.00004 45 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 46 4 H 1S -0.00007 0.00009 0.00005 -0.00019 0.00013 47 2S 0.00001 0.00010 0.00024 0.00150 0.00098 48 5 C 1S 0.00001 -0.00001 -0.00021 0.70260 -0.70222 49 2S 0.00010 0.00013 -0.00042 0.03508 -0.03642 50 2PX -0.00025 -0.00018 0.00001 -0.00037 0.00025 51 2PY 0.00010 0.00009 0.00015 -0.00010 -0.00003 52 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 53 3S -0.00162 -0.00100 0.00126 -0.01065 0.02555 54 3PX 0.00137 0.00062 -0.00063 -0.00022 0.00000 55 3PY -0.00030 -0.00036 -0.00049 -0.00072 -0.00484 56 3PZ -0.00040 -0.00003 0.00087 -0.00158 0.00468 57 4XX 0.00021 0.00012 0.00008 -0.00613 0.00585 58 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 59 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 60 4XY -0.00007 -0.00007 0.00004 -0.00005 -0.00001 61 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 62 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 63 6 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 64 2S 0.00000 0.00010 0.00024 0.00151 -0.00098 65 7 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 66 2S -0.00003 -0.00006 -0.00021 0.00004 -0.00002 67 8 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 68 2S 0.00003 -0.00006 -0.00021 0.00004 0.00002 69 9 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 70 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 71 2PX -0.00003 -0.00002 0.00000 0.00010 -0.00014 72 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 73 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 74 3S -0.00069 -0.00043 0.00020 0.00045 -0.00043 75 3PX 0.00045 0.00023 -0.00024 -0.00041 0.00083 76 3PY 0.00008 -0.00008 -0.00011 0.00009 -0.00040 77 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 78 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 79 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 80 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 81 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 82 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 84 10 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 85 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 86 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 87 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 88 12 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 89 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 90 2PX 0.00003 -0.00003 0.00000 0.00010 0.00014 91 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 92 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 93 3S 0.00063 -0.00053 0.00020 0.00045 0.00043 94 3PX -0.00041 0.00029 -0.00024 -0.00041 -0.00083 95 3PY 0.00009 0.00007 0.00011 -0.00009 -0.00040 96 3PZ -0.00011 0.00002 -0.00002 -0.00039 -0.00080 97 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 98 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 99 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 100 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 101 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 104 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00013 -0.00007 0.00009 0.00041 0.00059 107 15 O 1S 0.75016 0.65018 -0.00010 -0.00007 0.00018 108 2S 0.01940 0.01687 -0.00015 -0.00012 0.00066 109 2PX 0.00026 0.00022 0.00009 -0.00008 0.00006 110 2PY -0.00061 -0.00050 0.00002 0.00000 -0.00002 111 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 112 3S 0.00993 0.00858 0.00201 0.00123 -0.00547 113 3PX 0.00037 0.00016 -0.00064 0.00060 -0.00151 114 3PY -0.00024 -0.00038 -0.00003 0.00034 0.00063 115 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 116 4XX -0.00623 -0.00537 -0.00025 -0.00036 0.00055 117 4YY -0.00622 -0.00546 -0.00052 -0.00004 0.00048 118 4ZZ -0.00620 -0.00537 -0.00010 -0.00017 0.00041 119 4XY -0.00001 0.00001 -0.00016 0.00008 -0.00009 120 4XZ 0.00001 0.00004 0.00016 0.00020 -0.00026 121 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 122 16 O 1S -0.65018 0.75017 -0.00010 -0.00007 -0.00018 123 2S -0.01680 0.01945 -0.00015 -0.00012 -0.00066 124 2PX -0.00022 0.00026 0.00009 -0.00008 -0.00006 125 2PY -0.00053 0.00058 -0.00002 0.00000 -0.00002 126 2PZ -0.00006 0.00009 -0.00005 0.00006 -0.00001 127 3S -0.00861 0.00990 0.00201 0.00122 0.00548 128 3PX -0.00035 0.00021 -0.00064 0.00060 0.00151 129 3PY -0.00018 0.00041 0.00003 -0.00034 0.00063 130 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 131 4XX 0.00540 -0.00620 -0.00025 -0.00036 -0.00056 132 4YY 0.00538 -0.00629 -0.00052 -0.00004 -0.00048 133 4ZZ 0.00538 -0.00619 -0.00010 -0.00017 -0.00041 134 4XY -0.00001 -0.00001 0.00016 -0.00008 -0.00009 135 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 136 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 137 17 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 138 2S 0.00002 0.00033 0.04860 -0.00070 0.00000 139 2PX 0.00001 0.00017 0.00070 -0.00006 0.00000 140 2PY 0.00041 -0.00003 0.00000 0.00000 0.00018 141 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00021 -0.00293 -0.01440 0.00286 0.00000 143 3PX -0.00004 -0.00057 -0.00115 0.00175 0.00000 144 3PY -0.00110 0.00008 0.00000 0.00000 0.00002 145 3PZ 0.00006 0.00078 0.00023 -0.00023 0.00000 146 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 147 4YY 0.00003 0.00041 -0.00876 -0.00007 0.00000 148 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 149 4XY 0.00014 -0.00001 0.00000 0.00000 0.00001 150 4XZ -0.00001 -0.00009 0.00003 -0.00019 0.00000 151 4YZ -0.00018 0.00001 0.00000 0.00000 0.00002 152 18 H 1S 0.00001 0.00018 -0.00020 0.00000 0.00000 153 2S 0.00001 0.00011 0.00232 0.00037 0.00000 154 19 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 155 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 156 20 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 157 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 158 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 159 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 160 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 161 3S 0.00019 0.00023 0.00100 -0.00004 0.00294 162 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 163 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 164 3PZ -0.00005 -0.00019 -0.00052 -0.00039 -0.00102 165 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 166 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 167 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 168 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 169 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 170 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 171 21 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 172 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 173 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 174 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 175 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 176 3S -0.00015 0.00025 0.00100 -0.00004 -0.00294 177 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 178 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 179 3PZ 0.00003 -0.00019 -0.00052 -0.00039 0.00102 180 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 181 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 182 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 183 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 184 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 185 4YZ 0.00000 -0.00001 -0.00003 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-0.001910 -0.000145 0.360644 0.608048 -0.037340 -0.033266 11 H -0.002446 -0.000131 0.365786 -0.037340 0.590313 -0.031498 12 C 0.005141 -0.035481 0.350681 -0.033266 -0.031498 5.119544 13 H -0.000145 -0.001910 -0.033266 -0.008949 0.004490 0.360644 14 H -0.000131 -0.002446 -0.031498 0.004490 -0.010913 0.365787 15 O 0.000559 -0.000059 0.002981 0.000057 -0.000063 0.000216 16 O -0.000059 0.000559 0.000216 0.000001 0.000001 0.002981 17 C -0.000357 -0.000357 -0.000066 -0.000004 0.000002 -0.000066 18 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H 0.000105 0.000105 -0.000108 -0.000003 0.000002 -0.000108 20 C 0.005949 -0.036213 -0.031481 0.000989 0.002186 -0.031744 21 C -0.036213 0.005949 -0.031745 0.005331 -0.004828 -0.031481 22 H -0.000128 -0.005897 -0.000074 0.000019 -0.000019 0.003128 23 H -0.005897 -0.000128 0.003128 -0.000189 0.000595 -0.000074 13 14 15 16 17 18 1 C -0.035468 -0.025619 0.000027 -0.050776 -0.000411 -0.000392 2 C 0.001162 0.001585 -0.050775 0.000026 -0.000412 -0.000392 3 C -0.004648 0.003855 -0.036054 0.239077 -0.054726 0.003479 4 H 0.005115 -0.000217 0.002221 -0.043021 0.006333 0.000141 5 C 0.001406 0.000212 0.239078 -0.036053 -0.054726 0.003480 6 H -0.000351 0.000020 -0.043021 0.002221 0.006333 0.000141 7 H -0.000145 -0.000131 0.000559 -0.000059 -0.000357 -0.000002 8 H -0.001910 -0.002446 -0.000059 0.000559 -0.000357 -0.000002 9 C -0.033266 -0.031498 0.002981 0.000216 -0.000066 0.000013 10 H -0.008949 0.004490 0.000057 0.000001 -0.000004 0.000000 11 H 0.004490 -0.010913 -0.000063 0.000001 0.000002 0.000000 12 C 0.360644 0.365787 0.000216 0.002981 -0.000066 0.000013 13 H 0.608049 -0.037340 0.000001 0.000057 -0.000004 0.000000 14 H -0.037340 0.590312 0.000001 -0.000063 0.000002 0.000000 15 O 0.000001 0.000001 8.276424 -0.048455 0.254463 -0.033403 16 O 0.000057 -0.000063 -0.048455 8.276428 0.254462 -0.033403 17 C -0.000004 0.000002 0.254463 0.254462 4.665258 0.363571 18 H 0.000000 0.000000 -0.033403 -0.033403 0.363571 0.608390 19 H -0.000003 0.000002 -0.049020 -0.049020 0.353237 -0.057976 20 C 0.005331 -0.004828 -0.001078 0.005841 -0.000385 0.000430 21 C 0.000989 0.002185 0.005840 -0.001078 -0.000385 0.000430 22 H -0.000189 0.000595 -0.000030 0.000196 -0.000153 -0.000003 23 H 0.000019 -0.000019 0.000196 -0.000030 -0.000153 -0.000003 19 20 21 22 23 1 C 0.002860 0.358561 -0.042519 -0.044150 0.005174 2 C 0.002860 -0.042519 0.358563 0.005174 -0.044150 3 C 0.000804 -0.026581 -0.027332 0.002319 0.000099 4 H -0.000474 0.005474 0.000678 -0.000168 0.000017 5 C 0.000804 -0.027333 -0.026580 0.000099 0.002319 6 H -0.000474 0.000678 0.005474 0.000017 -0.000168 7 H 0.000105 0.005949 -0.036213 -0.000128 -0.005897 8 H 0.000105 -0.036213 0.005949 -0.005897 -0.000128 9 C -0.000108 -0.031481 -0.031745 -0.000074 0.003128 10 H -0.000003 0.000989 0.005331 0.000019 -0.000189 11 H 0.000002 0.002186 -0.004828 -0.000019 0.000595 12 C -0.000108 -0.031744 -0.031481 0.003128 -0.000074 13 H -0.000003 0.005331 0.000989 -0.000189 0.000019 14 H 0.000002 -0.004828 0.002185 0.000595 -0.000019 15 O -0.049020 -0.001078 0.005840 -0.000030 0.000196 16 O -0.049020 0.005841 -0.001078 0.000196 -0.000030 17 C 0.353237 -0.000385 -0.000385 -0.000153 -0.000153 18 H -0.057976 0.000430 0.000430 -0.000003 -0.000003 19 H 0.656666 0.001984 0.001985 0.000412 0.000413 20 C 0.001984 4.947408 0.660139 0.369096 -0.046759 21 C 0.001985 0.660139 4.947410 -0.046759 0.369096 22 H 0.000412 0.369096 -0.046759 0.589154 -0.006060 23 H 0.000413 -0.046759 0.369096 -0.006060 0.589155 Mulliken charges: 1 1 C -0.144004 2 C -0.144004 3 C 0.128073 4 H 0.137233 5 C 0.128072 6 H 0.137233 7 H 0.131512 8 H 0.131511 9 C -0.274509 10 H 0.135011 11 H 0.144028 12 C -0.274509 13 H 0.135012 14 H 0.144028 15 O -0.520107 16 O -0.520108 17 C 0.208548 18 H 0.145488 19 H 0.134947 20 C -0.115146 21 C -0.115150 22 H 0.133421 23 H 0.133421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012493 2 C -0.012492 3 C 0.265306 5 C 0.265305 9 C 0.004531 12 C 0.004530 15 O -0.520107 16 O -0.520108 17 C 0.488983 20 C 0.018275 21 C 0.018270 Electronic spatial extent (au): = 1341.9986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7044 Y= 0.0000 Z= 0.1951 Tot= 1.7155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1383 YY= -66.7185 ZZ= -62.0009 XY= 0.0000 XZ= -2.0634 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1857 YY= -1.7659 ZZ= 2.9516 XY= 0.0000 XZ= -2.0634 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8301 YYY= -0.0002 ZZZ= -1.9675 XYY= 6.9997 XXY= -0.0002 XXZ= 3.5812 XZZ= -5.4048 YZZ= 0.0001 YYZ= 1.8703 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.2150 YYYY= -449.9170 ZZZZ= -349.9129 XXXY= 0.0002 XXXZ= -5.2998 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= 2.1535 ZZZY= 0.0001 XXYY= -251.5298 XXZZ= -221.4220 YYZZ= -127.8591 XXYZ= 0.0002 YYXZ= 1.2668 ZZXY= 0.0001 N-N= 6.733204073302D+02 E-N=-2.511856898428D+03 KE= 4.957985128157D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143416 29.027000 2 O -19.143412 29.026838 3 O -10.270841 15.889647 4 O -10.239838 15.887613 5 O -10.239659 15.895888 6 O -10.194631 15.894948 7 O -10.194603 15.886115 8 O -10.189207 15.882905 9 O -10.189016 15.889561 10 O -10.184168 15.875327 11 O -10.183332 15.888556 12 O -1.062127 2.255871 13 O -0.974972 2.721627 14 O -0.862049 1.367202 15 O -0.749313 1.502916 16 O -0.748979 1.588036 17 O -0.740835 1.500584 18 O -0.635631 1.702713 19 O -0.608667 1.633340 20 O -0.593039 1.371619 21 O -0.591981 1.505065 22 O -0.525668 0.966310 23 O -0.496394 1.162377 24 O -0.496062 1.535581 25 O -0.476892 1.403848 26 O -0.461035 1.154469 27 O -0.430334 1.515920 28 O -0.424555 1.176027 29 O -0.412448 1.269259 30 O -0.399776 1.304821 31 O -0.388171 1.491248 32 O -0.379996 1.268884 33 O -0.375255 1.496559 34 O -0.349127 1.575307 35 O -0.341635 1.546017 36 O -0.317039 2.238316 37 O -0.306519 1.453865 38 O -0.304423 1.567203 39 O -0.263240 1.625224 40 O -0.254036 2.189009 41 O -0.232355 1.765641 42 V 0.014683 1.386291 43 V 0.076394 0.914493 44 V 0.090352 1.350488 45 V 0.118441 0.915296 46 V 0.120766 1.821613 47 V 0.137767 1.088349 48 V 0.138632 1.096872 49 V 0.140858 1.171684 50 V 0.159274 1.440614 51 V 0.160325 1.267759 52 V 0.164307 1.639881 53 V 0.181132 1.309292 54 V 0.183300 1.196105 55 V 0.193308 1.293963 56 V 0.202935 1.870116 57 V 0.209662 1.605564 58 V 0.220282 1.616528 59 V 0.225153 1.276191 60 V 0.232505 2.126394 61 V 0.239159 1.404222 62 V 0.253662 1.723339 63 V 0.287056 2.017991 64 V 0.305899 2.091589 65 V 0.343176 1.933512 66 V 0.408022 2.416238 67 V 0.412416 1.911663 68 V 0.482718 1.607344 69 V 0.506740 2.121681 70 V 0.526649 1.947195 71 V 0.533417 1.863044 72 V 0.535119 2.535343 73 V 0.560435 2.154676 74 V 0.565105 2.154875 75 V 0.580596 1.928903 76 V 0.598597 2.466223 77 V 0.604595 2.212323 78 V 0.615455 2.524623 79 V 0.636158 2.135998 80 V 0.642320 2.752017 81 V 0.655566 2.566300 82 V 0.685527 2.595558 83 V 0.686638 2.198879 84 V 0.706766 2.311192 85 V 0.731075 2.093505 86 V 0.748664 2.238925 87 V 0.792505 2.422564 88 V 0.803918 2.457593 89 V 0.819094 2.390774 90 V 0.821416 2.793025 91 V 0.840618 2.596758 92 V 0.842303 2.616336 93 V 0.850328 2.702625 94 V 0.852478 2.618621 95 V 0.859729 2.394035 96 V 0.867711 2.727282 97 V 0.885331 2.434811 98 V 0.891049 2.855254 99 V 0.900732 2.621235 100 V 0.915195 2.574286 101 V 0.933226 2.635399 102 V 0.947161 2.713716 103 V 0.952872 2.742767 104 V 0.972017 2.645120 105 V 0.982654 2.469324 106 V 1.016692 2.588724 107 V 1.062666 2.432883 108 V 1.108616 2.952031 109 V 1.115628 2.581682 110 V 1.144252 2.618696 111 V 1.173037 2.461279 112 V 1.190736 2.701623 113 V 1.213676 2.297557 114 V 1.262680 2.376064 115 V 1.283289 2.652791 116 V 1.303219 2.448309 117 V 1.393967 2.986947 118 V 1.394114 2.855734 119 V 1.478434 2.625401 120 V 1.490066 2.640738 121 V 1.509060 2.692634 122 V 1.584881 2.838631 123 V 1.621971 2.817003 124 V 1.643514 2.806505 125 V 1.684669 2.915537 126 V 1.704471 2.921912 127 V 1.708141 3.022712 128 V 1.710690 3.001193 129 V 1.748826 3.081485 130 V 1.752883 3.012141 131 V 1.760051 3.011702 132 V 1.804243 3.119304 133 V 1.826719 3.127446 134 V 1.830512 3.007664 135 V 1.863277 3.133252 136 V 1.867495 3.529144 137 V 1.921780 3.403379 138 V 1.954424 3.383195 139 V 1.962346 3.270906 140 V 1.965470 3.699613 141 V 1.984354 3.633280 142 V 2.026359 3.627994 143 V 2.033040 3.576807 144 V 2.059611 3.697473 145 V 2.060261 3.434489 146 V 2.101024 3.471307 147 V 2.103629 3.448322 148 V 2.134842 3.675258 149 V 2.209431 3.850083 150 V 2.219507 3.607671 151 V 2.227631 3.692538 152 V 2.240343 3.931002 153 V 2.270628 3.665513 154 V 2.289712 3.602941 155 V 2.300367 3.684705 156 V 2.360452 3.795261 157 V 2.393363 3.830149 158 V 2.404868 3.767203 159 V 2.435870 3.868680 160 V 2.438355 3.879778 161 V 2.467824 3.905096 162 V 2.478022 3.933679 163 V 2.541960 4.019337 164 V 2.594071 4.087160 165 V 2.614057 4.250093 166 V 2.657547 4.208804 167 V 2.662752 4.128861 168 V 2.693671 4.168520 169 V 2.695693 4.199954 170 V 2.700792 4.188553 171 V 2.748032 4.371918 172 V 2.775728 4.305841 173 V 2.842123 4.449101 174 V 2.868881 4.656521 175 V 2.891917 4.604198 176 V 2.926889 4.639926 177 V 2.974245 4.520291 178 V 3.134861 5.057245 179 V 4.000517 10.710913 180 V 4.173385 10.587019 181 V 4.180377 10.209340 182 V 4.268460 10.215683 183 V 4.300031 10.339178 184 V 4.429219 10.538425 185 V 4.431268 10.744923 186 V 4.564167 10.571500 187 V 4.566311 10.657664 188 V 4.718850 11.135252 189 V 4.982193 11.914210 Total kinetic energy from orbitals= 4.957985128157D+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 -0.001072223 0.001548564 -0.004351960 2 6 -0.001072767 -0.001549779 -0.004351268 3 6 0.013447193 0.006347194 0.003676479 4 1 -0.006685954 -0.005534011 0.005086398 5 6 0.013449152 -0.006342951 0.003678215 6 1 -0.006686804 0.005534504 0.005085086 7 1 0.000216200 0.008752788 -0.001315145 8 1 0.000218178 -0.008753338 -0.001311552 9 6 -0.008716383 -0.008357425 -0.000723392 10 1 0.001648107 0.000836545 0.002920938 11 1 0.005099544 0.001276998 -0.003059130 12 6 -0.008718321 0.008354953 -0.000727034 13 1 0.001648228 -0.000834766 0.002921425 14 1 0.005099770 -0.001277216 -0.003058514 15 8 0.002149766 0.012207327 0.005521287 16 8 0.002151532 -0.012205306 0.005525086 17 6 -0.020045642 -0.000005816 -0.023093036 18 1 -0.001968188 0.000001148 0.008360439 19 1 0.007802337 0.000000433 -0.001887564 20 6 0.000533752 -0.002991463 -0.006783992 21 6 0.000532939 0.002988930 -0.006786139 22 1 0.000484826 -0.000148868 0.007336397 23 1 0.000484757 0.000151556 0.007336974 ------------------------------------------------------------------- Cartesian Forces: Max 0.023093036 RMS 0.006510044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014185144 RMS 0.002981927 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 0.04911 Eigenvalues --- 0.04916 0.05036 0.05513 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 --- 0.11379 0.11857 0.12319 0.16000 0.16000 Eigenvalues --- 0.16730 0.18437 0.20530 0.23541 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28076 Eigenvalues --- 0.30089 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33803 0.35840 0.36013 0.36214 0.36214 Eigenvalues --- 0.38975 0.39093 0.50961 RFO step: Lambda=-7.61268399D-03 EMin= 3.63877201D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03090778 RMS(Int)= 0.00077138 Iteration 2 RMS(Cart)= 0.00073308 RMS(Int)= 0.00031005 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93529 -0.00288 0.00000 -0.01036 -0.01025 2.92504 R2 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R3 2.93761 0.00090 0.00000 0.00457 0.00457 2.94217 R4 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R5 2.93529 -0.00288 0.00000 -0.01036 -0.01025 2.92504 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93761 0.00090 0.00000 0.00457 0.00457 2.94217 R8 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R9 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07015 R10 2.94538 -0.00415 0.00000 -0.01626 -0.01611 2.92927 R11 2.72881 -0.00613 0.00000 -0.01557 -0.01562 2.71319 R12 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07015 R13 2.72881 -0.00613 0.00000 -0.01557 -0.01562 2.71319 R14 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R15 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R16 2.92256 0.00294 0.00000 0.01419 0.01417 2.93673 R17 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R18 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R19 2.72171 -0.01419 0.00000 -0.03471 -0.03456 2.68715 R20 2.72171 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R21 2.07664 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R22 2.07816 -0.00341 0.00000 -0.00991 -0.00991 2.06825 R23 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52448 R24 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R25 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 A1 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91470 A2 1.85008 0.00148 0.00000 0.00714 0.00703 1.85711 A3 1.90147 -0.00123 0.00000 0.00056 0.00062 1.90209 A4 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A5 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A6 1.87247 0.00146 0.00000 0.01384 0.01385 1.88632 A7 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A8 1.85008 0.00148 0.00000 0.00714 0.00703 1.85711 A9 1.90148 -0.00123 0.00000 0.00056 0.00062 1.90210 A10 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A11 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A12 1.87246 0.00146 0.00000 0.01384 0.01385 1.88631 A13 1.95525 -0.00289 0.00000 -0.03930 -0.04073 1.91452 A14 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A15 1.94960 0.00283 0.00000 0.03559 0.03550 1.98510 A16 1.99396 -0.00026 0.00000 -0.02957 -0.03086 1.96311 A17 1.81315 0.00200 0.00000 0.04194 0.04271 1.85586 A18 1.83210 -0.00146 0.00000 0.00228 0.00205 1.83414 A19 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A20 1.95524 -0.00289 0.00000 -0.03930 -0.04073 1.91451 A21 1.94961 0.00283 0.00000 0.03559 0.03550 1.98511 A22 1.99396 -0.00026 0.00000 -0.02956 -0.03086 1.96311 A23 1.83210 -0.00146 0.00000 0.00228 0.00205 1.83414 A24 1.81315 0.00200 0.00000 0.04194 0.04271 1.85586 A25 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A26 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A27 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A28 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A29 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A30 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A31 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A32 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A33 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A34 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A35 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A36 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A37 1.90050 -0.00080 0.00000 -0.01097 -0.01073 1.88976 A38 1.90050 -0.00080 0.00000 -0.01097 -0.01073 1.88977 A39 1.85493 0.00470 0.00000 0.02650 0.02619 1.88112 A40 1.87267 0.00099 0.00000 0.01703 0.01635 1.88902 A41 1.91517 0.00086 0.00000 0.00919 0.00890 1.92407 A42 1.87267 0.00099 0.00000 0.01703 0.01635 1.88902 A43 1.91517 0.00086 0.00000 0.00919 0.00890 1.92406 A44 2.02526 -0.00737 0.00000 -0.07076 -0.07074 1.95452 A45 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A46 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A47 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A48 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A49 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A50 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 D1 -0.95295 -0.00202 0.00000 -0.06692 -0.06636 -1.01931 D2 3.09685 0.00043 0.00000 0.00520 0.00509 3.10194 D3 1.07308 0.00046 0.00000 -0.01653 -0.01672 1.05636 D4 1.16166 -0.00344 0.00000 -0.08265 -0.08211 1.07955 D5 -1.07171 -0.00099 0.00000 -0.01052 -0.01067 -1.08238 D6 -3.09549 -0.00096 0.00000 -0.03225 -0.03248 -3.12796 D7 -3.11149 -0.00158 0.00000 -0.06265 -0.06201 3.10968 D8 0.93831 0.00087 0.00000 0.00948 0.00944 0.94775 D9 -1.08546 0.00091 0.00000 -0.01225 -0.01237 -1.09783 D10 1.07429 -0.00017 0.00000 0.00565 0.00587 1.08016 D11 -1.06412 0.00030 0.00000 0.01718 0.01728 -1.04684 D12 -3.09529 0.00046 0.00000 0.01602 0.01616 -3.07912 D13 -3.10878 -0.00081 0.00000 -0.01121 -0.01109 -3.11987 D14 1.03600 -0.00034 0.00000 0.00032 0.00032 1.03632 D15 -0.99517 -0.00018 0.00000 -0.00084 -0.00079 -0.99596 D16 -0.95543 -0.00017 0.00000 -0.00504 -0.00509 -0.96052 D17 -3.09384 0.00030 0.00000 0.00649 0.00632 -3.08752 D18 1.15818 0.00046 0.00000 0.00533 0.00520 1.16338 D19 -0.98926 -0.00083 0.00000 -0.00830 -0.00832 -0.99758 D20 2.15219 -0.00089 0.00000 -0.00607 -0.00610 2.14609 D21 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D22 0.01237 0.00023 0.00000 0.00752 0.00760 0.01997 D23 1.00625 0.00104 0.00000 0.00748 0.00753 1.01378 D24 -2.13548 0.00098 0.00000 0.00971 0.00975 -2.12573 D25 -3.09682 -0.00043 0.00000 -0.00521 -0.00510 -3.10192 D26 0.95299 0.00202 0.00000 0.06692 0.06635 1.01934 D27 -1.07304 -0.00046 0.00000 0.01652 0.01671 -1.05633 D28 1.07175 0.00099 0.00000 0.01051 0.01066 1.08241 D29 -1.16163 0.00344 0.00000 0.08264 0.08211 -1.07952 D30 3.09552 0.00096 0.00000 0.03225 0.03247 3.12799 D31 -0.93827 -0.00087 0.00000 -0.00949 -0.00945 -0.94772 D32 3.11154 0.00158 0.00000 0.06264 0.06200 -3.10965 D33 1.08550 -0.00091 0.00000 0.01224 0.01237 1.09787 D34 1.06414 -0.00030 0.00000 -0.01719 -0.01728 1.04686 D35 3.09531 -0.00046 0.00000 -0.01602 -0.01617 3.07915 D36 -1.07427 0.00017 0.00000 -0.00565 -0.00587 -1.08014 D37 -1.03597 0.00034 0.00000 -0.00033 -0.00033 -1.03630 D38 0.99520 0.00018 0.00000 0.00084 0.00079 0.99599 D39 3.10880 0.00081 0.00000 0.01121 0.01108 3.11989 D40 3.09387 -0.00030 0.00000 -0.00650 -0.00632 3.08755 D41 -1.15815 -0.00046 0.00000 -0.00533 -0.00521 -1.16335 D42 0.95546 0.00017 0.00000 0.00504 0.00509 0.96055 D43 0.98926 0.00083 0.00000 0.00830 0.00832 0.99758 D44 -2.15220 0.00089 0.00000 0.00607 0.00610 -2.14610 D45 3.12909 -0.00029 0.00000 -0.00530 -0.00537 3.12371 D46 -0.01237 -0.00023 0.00000 -0.00752 -0.00760 -0.01997 D47 -1.00625 -0.00104 0.00000 -0.00749 -0.00753 -1.01378 D48 2.13548 -0.00098 0.00000 -0.00971 -0.00976 2.12572 D49 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D50 2.21166 -0.00398 0.00000 -0.07890 -0.07856 2.13310 D51 -2.09695 -0.00259 0.00000 -0.04155 -0.04143 -2.13838 D52 -2.21172 0.00398 0.00000 0.07892 0.07857 -2.13315 D53 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D54 1.97454 0.00139 0.00000 0.03736 0.03714 2.01168 D55 2.09689 0.00259 0.00000 0.04156 0.04144 2.13833 D56 -1.97460 -0.00139 0.00000 -0.03735 -0.03713 -2.01173 D57 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D58 1.81519 0.00150 0.00000 0.02962 0.02972 1.84490 D59 -2.35711 0.00076 0.00000 0.02696 0.02770 -2.32940 D60 -0.25810 0.00073 0.00000 0.01372 0.01346 -0.24464 D61 -1.81514 -0.00150 0.00000 -0.02963 -0.02972 -1.84486 D62 0.25815 -0.00073 0.00000 -0.01373 -0.01347 0.24468 D63 2.35716 -0.00076 0.00000 -0.02696 -0.02771 2.32945 D64 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D65 2.13346 -0.00110 0.00000 -0.01918 -0.01917 2.11429 D66 -2.10279 -0.00001 0.00000 -0.00341 -0.00335 -2.10614 D67 -2.13350 0.00110 0.00000 0.01919 0.01918 -2.11433 D68 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D69 2.04691 0.00109 0.00000 0.01578 0.01583 2.06274 D70 2.10275 0.00001 0.00000 0.00341 0.00335 2.10610 D71 -2.04696 -0.00109 0.00000 -0.01578 -0.01583 -2.06278 D72 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D73 -0.42367 -0.00035 0.00000 0.01575 0.01559 -0.40809 D74 -2.42278 -0.00418 0.00000 -0.02424 -0.02465 -2.44743 D75 1.64594 0.00378 0.00000 0.04654 0.04671 1.69265 D76 0.42365 0.00035 0.00000 -0.01574 -0.01558 0.40807 D77 2.42275 0.00418 0.00000 0.02424 0.02465 2.44741 D78 -1.64596 -0.00378 0.00000 -0.04653 -0.04670 -1.69267 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14144 -0.00007 0.00000 0.00243 0.00234 -3.13941 D81 -3.14145 0.00007 0.00000 -0.00242 -0.00234 3.13940 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014185 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.169536 0.001800 NO RMS Displacement 0.030959 0.001200 NO Predicted change in Energy=-4.140710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345695 0.375747 0.010781 2 6 0 -0.345425 -2.206502 0.011293 3 6 0 0.822937 -0.140377 -0.863179 4 1 0 0.742136 0.278252 -1.872281 5 6 0 0.823089 -1.690480 -0.862886 6 1 0 0.742345 -2.109507 -1.871826 7 1 0 -0.324566 -3.299033 0.046960 8 1 0 -0.325067 1.468295 0.046015 9 6 0 -1.654537 -1.692674 -0.656722 10 1 0 -1.727969 -2.085364 -1.679280 11 1 0 -2.518599 -2.085318 -0.110443 12 6 0 -1.654692 -0.138622 -0.657042 13 1 0 -1.728182 0.253631 -1.679765 14 1 0 -2.518844 0.254077 -0.110945 15 8 0 2.120026 -2.064009 -0.373158 16 8 0 2.119788 0.233591 -0.373556 17 6 0 2.726201 -0.915046 0.205170 18 1 0 3.785249 -0.914986 -0.064302 19 1 0 2.579370 -0.914872 1.289749 20 6 0 -0.244117 -0.247147 1.386316 21 6 0 -0.243974 -1.583042 1.386580 22 1 0 -0.180572 0.375451 2.274512 23 1 0 -0.180298 -2.205274 2.275023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582249 0.000000 3 C 1.547867 2.529554 0.000000 4 H 2.176879 3.302217 1.095474 0.000000 5 C 2.529554 1.547867 1.550103 2.213896 0.000000 6 H 3.302200 2.176876 2.213896 2.387758 1.095474 7 H 3.675018 1.093311 3.481698 4.197416 2.175401 8 H 1.093311 3.675018 2.175402 2.496995 3.481699 9 C 2.537122 1.556932 2.930892 3.332592 2.486189 10 H 3.289993 2.187267 3.310003 3.424230 2.707459 11 H 3.285277 2.179952 3.938943 4.395785 3.448035 12 C 1.556931 2.537121 2.486190 2.719443 2.930876 13 H 2.187265 3.289977 2.707446 2.477931 3.309961 14 H 2.179954 3.285292 3.448036 3.706330 3.938938 15 O 3.489928 2.499310 2.371270 3.103568 1.435758 16 O 2.499306 3.489906 1.435759 2.036196 2.371271 17 C 3.337736 3.337714 2.316009 3.110671 2.316005 18 H 4.328548 4.328533 3.164414 3.735390 3.164415 19 H 3.443467 3.443427 2.884441 3.846739 2.884429 20 C 1.513410 2.395835 2.492034 3.444879 2.877681 21 C 2.395834 1.513411 2.877673 3.880335 2.492040 22 H 2.269745 3.437414 3.334399 4.249321 3.888274 23 H 3.437414 2.269745 3.888263 4.921271 3.334407 6 7 8 9 10 6 H 0.000000 7 H 2.497000 0.000000 8 H 4.197398 4.767328 0.000000 9 C 2.719425 2.200995 3.500436 0.000000 10 H 2.477925 2.534253 4.192049 1.097827 0.000000 11 H 3.706320 2.512302 4.179022 1.095077 1.756799 12 C 3.332547 3.500436 2.200994 1.554052 2.200033 13 H 3.424151 4.192032 2.534256 2.200032 2.338995 14 H 4.395746 4.179040 2.512294 2.198803 2.925430 15 O 2.036193 2.770886 4.316406 3.803369 4.063678 16 O 3.103590 4.316379 2.770893 4.246905 4.678430 17 C 3.110681 3.874997 3.875034 4.531934 4.975985 18 H 3.735411 4.752540 4.752568 5.526937 5.862894 19 H 3.846736 3.957473 3.957540 4.724372 5.360817 20 C 3.880333 3.333820 2.178463 2.872774 3.870237 21 C 3.444881 2.178464 3.333819 2.485314 3.442974 22 H 4.921271 4.299366 2.486240 3.878381 4.907394 23 H 4.249329 2.486239 4.299366 3.321335 4.248079 11 12 13 14 15 11 H 0.000000 12 C 2.198803 0.000000 13 H 2.925442 1.097827 0.000000 14 H 2.339394 1.095077 1.756799 0.000000 15 O 4.646107 4.246905 4.678395 5.192436 0.000000 16 O 5.192418 3.803367 4.063675 4.646105 2.297601 17 C 5.383036 4.531939 4.975974 5.383055 1.421980 18 H 6.411732 5.526938 5.862876 6.411745 2.046611 19 H 5.414774 4.724388 5.360823 5.414811 2.072866 20 C 3.285183 2.485319 3.442975 2.769007 3.462067 21 C 2.768985 2.872780 3.870234 3.285212 2.986051 22 H 4.148465 3.321341 4.248086 3.342552 4.272455 23 H 3.342528 3.878388 4.907393 4.148499 3.510598 16 17 18 19 20 16 O 0.000000 17 C 1.421981 0.000000 18 H 2.046614 1.092794 0.000000 19 H 2.072865 1.094473 1.813173 0.000000 20 C 2.986018 3.265575 4.334292 2.902975 0.000000 21 C 3.462024 3.265561 4.334282 2.902947 1.335895 22 H 3.510562 3.794323 4.781528 3.201870 1.086535 23 H 4.272403 3.794300 4.781511 3.201823 2.151310 21 22 23 21 C 0.000000 22 H 2.151310 0.000000 23 H 1.086535 2.580725 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 0.730630 -1.291127 0.103785 2 6 0 0.730611 1.291123 0.103837 3 6 0 -0.438841 -0.775045 -0.769078 4 1 0 -0.359108 -1.193860 -1.778186 5 6 0 -0.438842 0.775059 -0.769060 6 1 0 -0.359084 1.193898 -1.778157 7 1 0 0.709894 2.383661 0.139331 8 1 0 0.709932 -2.383667 0.139233 9 6 0 2.038992 0.777048 -0.565417 10 1 0 2.111422 1.169550 -1.588120 11 1 0 2.903648 1.169705 -0.020088 12 6 0 2.038996 -0.777004 -0.565462 13 1 0 2.111408 -1.169445 -1.588189 14 1 0 2.903666 -1.169689 -0.020174 15 8 0 -1.735244 1.148801 -0.278079 16 8 0 -1.735229 -1.148800 -0.278069 17 6 0 -2.340942 -0.000001 0.301070 18 1 0 -3.400264 -0.000007 0.032676 19 1 0 -2.193008 0.000003 1.385499 20 6 0 0.630512 -0.667979 1.479311 21 6 0 0.630499 0.667916 1.479338 22 1 0 0.567811 -1.290412 2.367682 23 1 0 0.567787 1.290313 2.367734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391739 1.1593101 1.0568992 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 674.1821211134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 -0.002821 0.000000 Ang= 0.32 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=164757679. 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) = -500.585297902 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 -0.000157832 0.000402423 0.000860133 2 6 -0.000158031 -0.000402090 0.000860444 3 6 0.005305942 0.002359064 0.001647312 4 1 -0.001164451 -0.000408870 -0.000773106 5 6 0.005306225 -0.002357312 0.001647587 6 1 -0.001164345 0.000408294 -0.000773211 7 1 -0.000082877 -0.000378364 -0.000031310 8 1 -0.000082817 0.000378268 -0.000031422 9 6 -0.000740684 -0.001055725 -0.000600062 10 1 0.000554784 0.000226083 0.000034556 11 1 0.000685303 0.000214896 0.000188068 12 6 -0.000741055 0.001055296 -0.000600576 13 1 0.000554733 -0.000225893 0.000034667 14 1 0.000685372 -0.000214722 0.000188238 15 8 -0.003023703 0.005487790 0.001020227 16 8 -0.003022346 -0.005488123 0.001021729 17 6 -0.007183730 -0.000002060 -0.008436692 18 1 0.002186164 0.000000627 0.002047891 19 1 0.002029275 0.000000632 0.002513898 20 6 0.000017890 0.003864361 -0.001268244 21 6 0.000018942 -0.003864990 -0.001266874 22 1 0.000088738 -0.001079893 0.000858562 23 1 0.000088503 0.001080307 0.000858184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436692 RMS 0.002235502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004984514 RMS 0.000909723 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= 3.09D-01 DXNew= 5.0454D-01 9.2797D-01 Trust test= 1.07D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01308 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 0.05475 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08334 Eigenvalues --- 0.08371 0.08819 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12083 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20646 0.23440 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32014 0.32905 0.32975 0.33014 Eigenvalues --- 0.33176 0.33195 0.33358 0.33380 0.33766 Eigenvalues --- 0.34311 0.34766 0.35897 0.36214 0.36248 Eigenvalues --- 0.38948 0.39005 0.51771 RFO step: Lambda=-4.96328209D-04 EMin= 3.65828838D-03 Quartic linear search produced a step of 0.17050. Iteration 1 RMS(Cart)= 0.00715018 RMS(Int)= 0.00008100 Iteration 2 RMS(Cart)= 0.00004991 RMS(Int)= 0.00006249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92504 -0.00009 -0.00175 0.00100 -0.00073 2.92432 R2 2.06606 0.00038 -0.00445 0.00416 -0.00030 2.06576 R3 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R4 2.85993 -0.00046 -0.00030 -0.00164 -0.00197 2.85796 R5 2.92504 -0.00009 -0.00175 0.00100 -0.00073 2.92432 R6 2.06606 0.00038 -0.00445 0.00416 -0.00030 2.06576 R7 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R8 2.85993 -0.00046 -0.00030 -0.00164 -0.00197 2.85796 R9 2.07015 0.00064 -0.00343 0.00445 0.00101 2.07116 R10 2.92927 0.00013 -0.00275 0.00526 0.00252 2.93179 R11 2.71319 -0.00498 -0.00266 -0.01287 -0.01555 2.69764 R12 2.07015 0.00064 -0.00343 0.00445 0.00101 2.07116 R13 2.71319 -0.00498 -0.00266 -0.01287 -0.01555 2.69764 R14 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R15 2.06940 -0.00053 -0.00302 0.00007 -0.00295 2.06644 R16 2.93673 0.00115 0.00242 0.00265 0.00507 2.94180 R17 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R18 2.06940 -0.00053 -0.00302 0.00007 -0.00295 2.06644 R19 2.68715 -0.00398 -0.00589 -0.00924 -0.01508 2.67207 R20 2.68716 -0.00399 -0.00589 -0.00924 -0.01508 2.67207 R21 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06994 R22 2.06825 0.00222 -0.00169 0.00877 0.00708 2.07533 R23 2.52448 0.00254 -0.00176 0.00619 0.00438 2.52885 R24 2.05325 0.00009 0.00269 -0.00141 0.00127 2.05453 R25 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 A1 1.91470 0.00034 -0.00215 0.00405 0.00188 1.91658 A2 1.85711 -0.00083 0.00120 -0.00779 -0.00662 1.85049 A3 1.90209 -0.00001 0.00011 -0.00128 -0.00116 1.90093 A4 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A5 1.96139 -0.00001 0.00048 0.00274 0.00319 1.96458 A6 1.88632 0.00026 0.00236 -0.00014 0.00221 1.88853 A7 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A8 1.85711 -0.00083 0.00120 -0.00779 -0.00662 1.85049 A9 1.90210 -0.00001 0.00011 -0.00128 -0.00116 1.90094 A10 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A11 1.96139 -0.00001 0.00048 0.00274 0.00319 1.96458 A12 1.88631 0.00026 0.00236 -0.00014 0.00221 1.88853 A13 1.91452 -0.00038 -0.00694 0.00025 -0.00697 1.90755 A14 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A15 1.98510 0.00010 0.00605 -0.00542 0.00063 1.98573 A16 1.96311 -0.00018 -0.00526 -0.00184 -0.00733 1.95578 A17 1.85586 0.00076 0.00728 0.00706 0.01449 1.87035 A18 1.83414 -0.00067 0.00035 -0.00270 -0.00240 1.83174 A19 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A20 1.91451 -0.00038 -0.00694 0.00026 -0.00696 1.90755 A21 1.98511 0.00010 0.00605 -0.00542 0.00063 1.98573 A22 1.96311 -0.00018 -0.00526 -0.00183 -0.00733 1.95578 A23 1.83414 -0.00067 0.00035 -0.00270 -0.00240 1.83174 A24 1.85586 0.00076 0.00728 0.00706 0.01449 1.87035 A25 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A26 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90492 A27 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A28 1.85836 0.00031 0.00088 0.00496 0.00583 1.86419 A29 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A30 1.93754 -0.00001 0.00221 -0.00108 0.00113 1.93867 A31 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A32 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A33 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90493 A34 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A35 1.93754 -0.00001 0.00221 -0.00108 0.00113 1.93867 A36 1.85836 0.00031 0.00088 0.00496 0.00583 1.86418 A37 1.88976 0.00056 -0.00183 0.00381 0.00203 1.89179 A38 1.88977 0.00056 -0.00183 0.00381 0.00203 1.89180 A39 1.88112 0.00030 0.00447 -0.00040 0.00399 1.88510 A40 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A41 1.92407 0.00047 0.00152 0.00385 0.00527 1.92934 A42 1.88902 0.00064 0.00279 0.00636 0.00896 1.89799 A43 1.92406 0.00047 0.00152 0.00385 0.00527 1.92934 A44 1.95452 -0.00241 -0.01206 -0.01929 -0.03133 1.92319 A45 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A46 2.10722 0.00143 0.00514 0.00584 0.01098 2.11821 A47 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A48 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A49 2.10722 0.00143 0.00514 0.00584 0.01098 2.11821 A50 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 D1 -1.01931 -0.00024 -0.01131 0.00039 -0.01081 -1.03012 D2 3.10194 0.00000 0.00087 0.00090 0.00174 3.10368 D3 1.05636 0.00053 -0.00285 0.00602 0.00314 1.05950 D4 1.07955 -0.00031 -0.01400 0.00013 -0.01377 1.06578 D5 -1.08238 -0.00007 -0.00182 0.00063 -0.00122 -1.08360 D6 -3.12796 0.00046 -0.00554 0.00575 0.00018 -3.12778 D7 3.10968 -0.00044 -0.01057 -0.00480 -0.01525 3.09443 D8 0.94775 -0.00021 0.00161 -0.00429 -0.00269 0.94505 D9 -1.09783 0.00033 -0.00211 0.00083 -0.00130 -1.09913 D10 1.08016 -0.00005 0.00100 -0.00020 0.00084 1.08100 D11 -1.04684 0.00000 0.00295 0.00092 0.00388 -1.04296 D12 -3.07912 -0.00011 0.00276 -0.00183 0.00095 -3.07817 D13 -3.11987 -0.00004 -0.00189 0.00091 -0.00095 -3.12082 D14 1.03632 0.00001 0.00006 0.00203 0.00209 1.03841 D15 -0.99596 -0.00010 -0.00013 -0.00071 -0.00084 -0.99680 D16 -0.96052 0.00025 -0.00087 0.00538 0.00450 -0.95602 D17 -3.08752 0.00031 0.00108 0.00649 0.00754 -3.07998 D18 1.16338 0.00019 0.00089 0.00375 0.00461 1.16800 D19 -0.99758 0.00044 -0.00142 0.00416 0.00274 -0.99484 D20 2.14609 0.00042 -0.00104 0.00287 0.00182 2.14792 D21 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D22 0.01997 0.00000 0.00130 -0.00317 -0.00187 0.01810 D23 1.01378 -0.00040 0.00128 -0.00578 -0.00449 1.00929 D24 -2.12573 -0.00042 0.00166 -0.00707 -0.00541 -2.13114 D25 -3.10192 0.00000 -0.00087 -0.00090 -0.00175 -3.10367 D26 1.01934 0.00024 0.01131 -0.00040 0.01080 1.03014 D27 -1.05633 -0.00053 0.00285 -0.00603 -0.00315 -1.05948 D28 1.08241 0.00007 0.00182 -0.00064 0.00121 1.08361 D29 -1.07952 0.00031 0.01400 -0.00014 0.01376 -1.06576 D30 3.12799 -0.00046 0.00554 -0.00576 -0.00019 3.12780 D31 -0.94772 0.00021 -0.00161 0.00428 0.00268 -0.94504 D32 -3.10965 0.00044 0.01057 0.00479 0.01524 -3.09441 D33 1.09787 -0.00033 0.00211 -0.00084 0.00128 1.09915 D34 1.04686 0.00000 -0.00295 -0.00092 -0.00389 1.04297 D35 3.07915 0.00011 -0.00276 0.00182 -0.00096 3.07819 D36 -1.08014 0.00005 -0.00100 0.00019 -0.00085 -1.08099 D37 -1.03630 -0.00001 -0.00006 -0.00204 -0.00210 -1.03839 D38 0.99599 0.00010 0.00013 0.00071 0.00083 0.99682 D39 3.11989 0.00004 0.00189 -0.00092 0.00094 3.12083 D40 3.08755 -0.00031 -0.00108 -0.00650 -0.00755 3.08000 D41 -1.16335 -0.00019 -0.00089 -0.00376 -0.00462 -1.16798 D42 0.96055 -0.00025 0.00087 -0.00539 -0.00451 0.95603 D43 0.99758 -0.00044 0.00142 -0.00416 -0.00274 0.99484 D44 -2.14610 -0.00042 0.00104 -0.00287 -0.00182 -2.14792 D45 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D46 -0.01997 0.00000 -0.00130 0.00317 0.00187 -0.01810 D47 -1.01378 0.00040 -0.00128 0.00578 0.00449 -1.00929 D48 2.12572 0.00042 -0.00166 0.00707 0.00541 2.13113 D49 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D50 2.13310 -0.00035 -0.01339 0.00082 -0.01250 2.12060 D51 -2.13838 0.00007 -0.00706 0.00673 -0.00031 -2.13869 D52 -2.13315 0.00035 0.01340 -0.00081 0.01252 -2.12063 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D54 2.01168 0.00042 0.00633 0.00592 0.01220 2.02388 D55 2.13833 -0.00007 0.00707 -0.00672 0.00033 2.13866 D56 -2.01173 -0.00042 -0.00633 -0.00590 -0.01218 -2.02391 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D58 1.84490 0.00018 0.00507 0.00032 0.00539 1.85030 D59 -2.32940 0.00030 0.00472 0.00221 0.00709 -2.32232 D60 -0.24464 0.00013 0.00230 0.00215 0.00439 -0.24025 D61 -1.84486 -0.00018 -0.00507 -0.00033 -0.00540 -1.85027 D62 0.24468 -0.00013 -0.00230 -0.00216 -0.00440 0.24028 D63 2.32945 -0.00030 -0.00472 -0.00222 -0.00710 2.32235 D64 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D65 2.11429 -0.00015 -0.00327 -0.00141 -0.00468 2.10961 D66 -2.10614 0.00020 -0.00057 0.00314 0.00259 -2.10355 D67 -2.11433 0.00015 0.00327 0.00142 0.00469 -2.10963 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.06274 0.00035 0.00270 0.00456 0.00727 2.07001 D70 2.10610 -0.00020 0.00057 -0.00313 -0.00257 2.10353 D71 -2.06278 -0.00035 -0.00270 -0.00455 -0.00726 -2.07004 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D73 -0.40809 0.00005 0.00266 0.00353 0.00617 -0.40191 D74 -2.44743 -0.00119 -0.00420 -0.00708 -0.01140 -2.45883 D75 1.69265 0.00108 0.00796 0.01023 0.01826 1.71091 D76 0.40807 -0.00005 -0.00266 -0.00353 -0.00617 0.40190 D77 2.44741 0.00119 0.00420 0.00709 0.01141 2.45881 D78 -1.69267 -0.00108 -0.00796 -0.01023 -0.01825 -1.71092 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.13941 -0.00003 0.00040 -0.00137 -0.00098 -3.14039 D81 3.13940 0.00003 -0.00040 0.00137 0.00098 3.14038 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004985 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028763 0.001800 NO RMS Displacement 0.007164 0.001200 NO Predicted change in Energy=-3.522376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345522 0.378936 0.014187 2 6 0 -0.345256 -2.209692 0.014699 3 6 0 0.821416 -0.139714 -0.859861 4 1 0 0.726916 0.271681 -1.871327 5 6 0 0.821569 -1.691149 -0.859563 6 1 0 0.727133 -2.102951 -1.870869 7 1 0 -0.325507 -3.302133 0.048917 8 1 0 -0.326000 1.471394 0.047973 9 6 0 -1.649997 -1.694013 -0.660079 10 1 0 -1.713051 -2.085312 -1.683237 11 1 0 -2.514017 -2.087249 -0.117301 12 6 0 -1.650153 -0.137280 -0.660395 13 1 0 -1.713270 0.253591 -1.683713 14 1 0 -2.514259 0.256005 -0.117789 15 8 0 2.112419 -2.059222 -0.373690 16 8 0 2.112184 0.228803 -0.374104 17 6 0 2.717922 -0.915045 0.195188 18 1 0 3.782427 -0.914984 -0.062976 19 1 0 2.592489 -0.914859 1.286221 20 6 0 -0.244646 -0.245991 1.387704 21 6 0 -0.244506 -1.584201 1.387968 22 1 0 -0.179976 0.365565 2.284276 23 1 0 -0.179710 -2.195390 2.284782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588628 0.000000 3 C 1.547482 2.531954 0.000000 4 H 2.171818 3.296037 1.096011 0.000000 5 C 2.531954 1.547482 1.551435 2.210277 0.000000 6 H 3.296026 2.171815 2.210278 2.374632 1.096011 7 H 3.681287 1.093155 3.484567 4.191310 2.176325 8 H 1.093155 3.681287 2.176325 2.496328 3.484567 9 C 2.540355 1.556792 2.926370 3.313727 2.479605 10 H 3.289970 2.183877 3.299518 3.397680 2.694086 11 H 3.286597 2.176221 3.933115 4.375477 3.440055 12 C 1.556792 2.540355 2.479606 2.698900 2.926360 13 H 2.183875 3.289959 2.694077 2.447454 3.299492 14 H 2.176223 3.286608 3.440056 3.685153 3.933113 15 O 3.483753 2.492720 2.363803 3.097684 1.427531 16 O 2.492715 3.483739 1.427532 2.040217 2.363804 17 C 3.330441 3.330428 2.304561 3.105303 2.304559 18 H 4.326679 4.326670 3.162856 3.743589 3.162857 19 H 3.453098 3.453072 2.888463 3.854653 2.888455 20 C 1.512368 2.398205 2.489845 3.439942 2.876717 21 C 2.398205 1.512368 2.876712 3.874399 2.489849 22 H 2.276156 3.436604 3.338216 4.254445 3.888044 23 H 3.436604 2.276156 3.888037 4.917484 3.338221 6 7 8 9 10 6 H 0.000000 7 H 2.496331 0.000000 8 H 4.191299 4.773527 0.000000 9 C 2.698888 2.200682 3.503442 0.000000 10 H 2.447451 2.531064 4.191796 1.097243 0.000000 11 H 3.685146 2.508614 4.180750 1.093514 1.758893 12 C 3.313699 3.503442 2.200681 1.556733 2.201134 13 H 3.397630 4.191786 2.531066 2.201134 2.338904 14 H 4.375452 4.180762 2.508610 2.200817 2.928195 15 O 2.040214 2.768918 4.311488 3.790933 4.043490 16 O 3.097700 4.311472 2.768920 4.234738 4.658473 17 C 3.105310 3.870665 3.870687 4.518517 4.952931 18 H 3.743603 4.752486 4.752502 5.520385 5.847665 19 H 3.854651 3.967959 3.968001 4.732215 5.359600 20 C 3.874397 3.337498 2.179658 2.874925 3.869107 21 C 3.439943 2.179658 3.337498 2.486355 3.440935 22 H 4.917484 4.297676 2.499046 3.882273 4.908999 23 H 4.254450 2.499046 4.297676 3.329464 4.255399 11 12 13 14 15 11 H 0.000000 12 C 2.200816 0.000000 13 H 2.928203 1.097244 0.000000 14 H 2.343254 1.093514 1.758893 0.000000 15 O 4.633619 4.234738 4.658450 5.179952 0.000000 16 O 5.179939 3.790931 4.043487 4.633617 2.288025 17 C 5.370744 4.518520 4.952923 5.370757 1.414001 18 H 6.404870 5.520386 5.847653 6.404879 2.048110 19 H 5.424092 4.732225 5.359603 5.424117 2.072520 20 C 3.287143 2.486358 3.440936 2.769414 3.456309 21 C 2.769399 2.874929 3.869105 3.287163 2.980634 22 H 4.151098 3.329468 4.255404 3.351238 4.266081 23 H 3.351221 3.882279 4.908999 4.151121 3.512815 16 17 18 19 20 16 O 0.000000 17 C 1.414001 0.000000 18 H 2.048112 1.095363 0.000000 19 H 2.072519 1.098220 1.798968 0.000000 20 C 2.980611 3.262903 4.332360 2.916679 0.000000 21 C 3.456280 3.262894 4.332353 2.916662 1.338211 22 H 3.512788 3.795005 4.780171 3.212812 1.087209 23 H 4.266047 3.794991 4.780161 3.212782 2.146886 21 22 23 21 C 0.000000 22 H 2.146886 0.000000 23 H 1.087210 2.560955 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 0.729011 -1.294315 0.107107 2 6 0 0.728999 1.294313 0.107143 3 6 0 -0.439021 -0.775712 -0.765505 4 1 0 -0.345888 -1.187302 -1.777019 5 6 0 -0.439022 0.775723 -0.765492 6 1 0 -0.345873 1.187330 -1.776997 7 1 0 0.709402 2.386762 0.141186 8 1 0 0.709426 -2.386765 0.141119 9 6 0 2.032804 0.778381 -0.569251 10 1 0 2.094554 1.169486 -1.592562 11 1 0 2.897573 1.171632 -0.027679 12 6 0 2.032807 -0.778352 -0.569281 13 1 0 2.094543 -1.169418 -1.592609 14 1 0 2.897585 -1.171622 -0.027737 15 8 0 -1.729198 1.144012 -0.277995 16 8 0 -1.729187 -1.144012 -0.277988 17 6 0 -2.334066 -0.000001 0.291887 18 1 0 -3.398909 -0.000005 0.035120 19 1 0 -2.207202 0.000001 1.382755 20 6 0 0.629998 -0.669126 1.480640 21 6 0 0.629990 0.669084 1.480658 22 1 0 0.566444 -1.280511 2.377408 23 1 0 0.566429 1.280444 2.377444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388956 1.1640776 1.0613158 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 675.1157377771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000005 0.000001 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=164757679. 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) = -500.585672150 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 -0.000281791 -0.000616520 0.000751886 2 6 -0.000281937 0.000616694 0.000751676 3 6 0.001299805 0.001203447 0.000423165 4 1 0.000084384 0.000147302 -0.000557265 5 6 0.001300000 -0.001202886 0.000423336 6 1 0.000084499 -0.000147419 -0.000557302 7 1 0.000008168 -0.000466734 0.000034024 8 1 0.000008142 0.000466763 0.000033838 9 6 0.000021157 0.000300575 -0.000040570 10 1 -0.000017089 0.000060568 -0.000162546 11 1 -0.000444978 0.000082781 0.000168863 12 6 0.000021218 -0.000300566 -0.000040588 13 1 -0.000017175 -0.000060663 -0.000162514 14 1 -0.000444892 -0.000082827 0.000168991 15 8 -0.001052207 0.000974318 -0.000153428 16 8 -0.001051913 -0.000974743 -0.000153571 17 6 0.000157700 -0.000000056 -0.000789968 18 1 0.000714922 0.000000084 -0.000114740 19 1 0.000115627 0.000000081 0.000784069 20 6 -0.000136724 0.001016207 -0.000235618 21 6 -0.000136384 -0.001016386 -0.000235197 22 1 0.000024771 -0.000407762 -0.000168174 23 1 0.000024699 0.000407742 -0.000168369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300000 RMS 0.000525822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798725 RMS 0.000249959 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= -3.74D-04 DEPred=-3.52D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5568D-01 Trust test= 1.06D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01267 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 0.08289 Eigenvalues --- 0.08389 0.08812 0.09081 0.09849 0.10131 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20474 0.23426 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27634 0.28068 Eigenvalues --- 0.30093 0.32524 0.32905 0.33014 0.33074 Eigenvalues --- 0.33178 0.33195 0.33353 0.33380 0.33765 Eigenvalues --- 0.34048 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37857 0.39017 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12661618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08164 -0.08164 Iteration 1 RMS(Cart)= 0.00555417 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92432 0.00080 -0.00006 0.00315 0.00309 2.92741 R2 2.06576 0.00047 -0.00002 0.00121 0.00118 2.06695 R3 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R4 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R5 2.92432 0.00080 -0.00006 0.00315 0.00309 2.92741 R6 2.06576 0.00047 -0.00002 0.00121 0.00118 2.06695 R7 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R8 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R9 2.07116 0.00056 0.00008 0.00155 0.00164 2.07280 R10 2.93179 0.00064 0.00021 0.00274 0.00294 2.93473 R11 2.69764 -0.00075 -0.00127 -0.00195 -0.00322 2.69443 R12 2.07116 0.00056 0.00008 0.00155 0.00164 2.07280 R13 2.69764 -0.00075 -0.00127 -0.00195 -0.00322 2.69443 R14 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R15 2.06644 0.00040 -0.00024 0.00114 0.00090 2.06734 R16 2.94180 -0.00027 0.00041 -0.00137 -0.00095 2.94085 R17 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R18 2.06644 0.00040 -0.00024 0.00114 0.00090 2.06734 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 2.06994 0.00072 0.00040 0.00205 0.00245 2.07238 R22 2.07533 0.00077 0.00058 0.00218 0.00276 2.07810 R23 2.52885 0.00034 0.00036 0.00042 0.00078 2.52963 R24 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R25 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 A1 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A2 1.85049 0.00010 -0.00054 0.00116 0.00062 1.85111 A3 1.90093 0.00009 -0.00009 0.00039 0.00030 1.90124 A4 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A5 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A6 1.88853 -0.00016 0.00018 -0.00047 -0.00029 1.88824 A7 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A8 1.85049 0.00010 -0.00054 0.00116 0.00062 1.85111 A9 1.90094 0.00009 -0.00009 0.00039 0.00030 1.90124 A10 1.93878 0.00006 -0.00001 -0.00022 -0.00022 1.93856 A11 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A12 1.88853 -0.00016 0.00018 -0.00047 -0.00029 1.88823 A13 1.90755 0.00001 -0.00057 0.00030 -0.00028 1.90727 A14 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A15 1.98573 0.00042 0.00005 0.00308 0.00313 1.98886 A16 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A17 1.87035 -0.00009 0.00118 -0.00089 0.00030 1.87064 A18 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A19 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A20 1.90755 0.00001 -0.00057 0.00030 -0.00028 1.90727 A21 1.98573 0.00042 0.00005 0.00308 0.00313 1.98887 A22 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A23 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A24 1.87035 -0.00009 0.00118 -0.00089 0.00030 1.87064 A25 1.91156 0.00001 -0.00031 0.00052 0.00021 1.91177 A26 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A27 1.90860 0.00005 0.00011 -0.00006 0.00005 1.90865 A28 1.86419 0.00004 0.00048 0.00044 0.00092 1.86510 A29 1.93524 -0.00003 -0.00009 -0.00095 -0.00105 1.93419 A30 1.93867 -0.00022 0.00009 -0.00194 -0.00184 1.93682 A31 1.90860 0.00005 0.00011 -0.00006 0.00004 1.90865 A32 1.91156 0.00001 -0.00031 0.00052 0.00021 1.91177 A33 1.90493 0.00015 -0.00027 0.00207 0.00179 1.90672 A34 1.93524 -0.00003 -0.00009 -0.00095 -0.00105 1.93419 A35 1.93867 -0.00022 0.00009 -0.00194 -0.00184 1.93682 A36 1.86418 0.00004 0.00048 0.00044 0.00092 1.86510 A37 1.89179 0.00060 0.00017 0.00420 0.00434 1.89613 A38 1.89180 0.00060 0.00017 0.00420 0.00434 1.89613 A39 1.88510 -0.00059 0.00033 -0.00109 -0.00079 1.88431 A40 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A41 1.92934 0.00011 0.00043 0.00013 0.00057 1.92991 A42 1.89799 0.00025 0.00073 0.00115 0.00187 1.89986 A43 1.92934 0.00011 0.00043 0.00013 0.00057 1.92991 A44 1.92319 -0.00014 -0.00256 -0.00142 -0.00397 1.91921 A45 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A46 2.11821 0.00021 0.00090 0.00175 0.00265 2.12085 A47 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A48 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A49 2.11821 0.00021 0.00090 0.00175 0.00265 2.12085 A50 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 D1 -1.03012 -0.00005 -0.00088 -0.00154 -0.00242 -1.03255 D2 3.10368 -0.00004 0.00014 -0.00016 -0.00002 3.10367 D3 1.05950 0.00012 0.00026 -0.00045 -0.00019 1.05931 D4 1.06578 0.00002 -0.00112 -0.00132 -0.00244 1.06334 D5 -1.08360 0.00004 -0.00010 0.00006 -0.00004 -1.08364 D6 -3.12778 0.00019 0.00001 -0.00023 -0.00021 -3.12799 D7 3.09443 -0.00006 -0.00124 -0.00107 -0.00231 3.09212 D8 0.94505 -0.00005 -0.00022 0.00031 0.00009 0.94515 D9 -1.09913 0.00010 -0.00011 0.00002 -0.00008 -1.09921 D10 1.08100 0.00010 0.00007 0.00055 0.00062 1.08162 D11 -1.04296 0.00010 0.00032 0.00144 0.00175 -1.04121 D12 -3.07817 -0.00003 0.00008 -0.00057 -0.00049 -3.07866 D13 -3.12082 0.00008 -0.00008 0.00069 0.00061 -3.12020 D14 1.03841 0.00008 0.00017 0.00157 0.00174 1.04016 D15 -0.99680 -0.00006 -0.00007 -0.00043 -0.00050 -0.99730 D16 -0.95602 0.00002 0.00037 -0.00027 0.00010 -0.95592 D17 -3.07998 0.00002 0.00062 0.00061 0.00123 -3.07875 D18 1.16800 -0.00012 0.00038 -0.00139 -0.00102 1.16698 D19 -0.99484 -0.00008 0.00022 -0.00094 -0.00072 -0.99556 D20 2.14792 -0.00007 0.00015 -0.00211 -0.00196 2.14595 D21 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D22 0.01810 -0.00002 -0.00015 -0.00166 -0.00181 0.01629 D23 1.00929 0.00000 -0.00037 0.00038 0.00001 1.00930 D24 -2.13114 0.00001 -0.00044 -0.00079 -0.00123 -2.13237 D25 -3.10367 0.00004 -0.00014 0.00015 0.00001 -3.10366 D26 1.03014 0.00005 0.00088 0.00153 0.00241 1.03256 D27 -1.05948 -0.00012 -0.00026 0.00044 0.00018 -1.05930 D28 1.08361 -0.00004 0.00010 -0.00007 0.00003 1.08365 D29 -1.06576 -0.00002 0.00112 0.00131 0.00243 -1.06333 D30 3.12780 -0.00019 -0.00002 0.00022 0.00020 3.12800 D31 -0.94504 0.00005 0.00022 -0.00032 -0.00010 -0.94513 D32 -3.09441 0.00006 0.00124 0.00106 0.00230 -3.09211 D33 1.09915 -0.00010 0.00010 -0.00003 0.00007 1.09922 D34 1.04297 -0.00010 -0.00032 -0.00144 -0.00176 1.04122 D35 3.07819 0.00003 -0.00008 0.00057 0.00049 3.07867 D36 -1.08099 -0.00010 -0.00007 -0.00056 -0.00063 -1.08161 D37 -1.03839 -0.00008 -0.00017 -0.00158 -0.00175 -1.04015 D38 0.99682 0.00006 0.00007 0.00043 0.00049 0.99731 D39 3.12083 -0.00008 0.00008 -0.00070 -0.00062 3.12021 D40 3.08000 -0.00002 -0.00062 -0.00062 -0.00124 3.07876 D41 -1.16798 0.00012 -0.00038 0.00139 0.00101 -1.16697 D42 0.95603 -0.00002 -0.00037 0.00026 -0.00011 0.95593 D43 0.99484 0.00008 -0.00022 0.00094 0.00072 0.99556 D44 -2.14792 0.00007 -0.00015 0.00211 0.00197 -2.14595 D45 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D46 -0.01810 0.00002 0.00015 0.00166 0.00181 -0.01629 D47 -1.00929 0.00000 0.00037 -0.00038 -0.00001 -1.00930 D48 2.13113 -0.00001 0.00044 0.00079 0.00123 2.13237 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D50 2.12060 -0.00005 -0.00102 -0.00080 -0.00182 2.11877 D51 -2.13869 -0.00027 -0.00003 -0.00267 -0.00270 -2.14139 D52 -2.12063 0.00005 0.00102 0.00081 0.00184 -2.11879 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 2.02388 -0.00022 0.00100 -0.00186 -0.00087 2.02301 D55 2.13866 0.00027 0.00003 0.00268 0.00271 2.14137 D56 -2.02391 0.00022 -0.00099 0.00187 0.00088 -2.02303 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 1.85030 -0.00005 0.00044 0.00704 0.00749 1.85778 D59 -2.32232 0.00016 0.00058 0.00871 0.00930 -2.31302 D60 -0.24025 0.00007 0.00036 0.00704 0.00741 -0.23284 D61 -1.85027 0.00005 -0.00044 -0.00705 -0.00750 -1.85776 D62 0.24028 -0.00007 -0.00036 -0.00705 -0.00742 0.23286 D63 2.32235 -0.00016 -0.00058 -0.00872 -0.00931 2.31304 D64 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D65 2.10961 0.00003 -0.00038 0.00001 -0.00037 2.10924 D66 -2.10355 -0.00009 0.00021 -0.00130 -0.00109 -2.10464 D67 -2.10963 -0.00003 0.00038 0.00000 0.00038 -2.10925 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.07001 -0.00011 0.00059 -0.00131 -0.00071 2.06930 D70 2.10353 0.00009 -0.00021 0.00131 0.00110 2.10463 D71 -2.07004 0.00011 -0.00059 0.00132 0.00072 -2.06932 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -0.40191 0.00026 0.00050 0.01245 0.01295 -0.38896 D74 -2.45883 0.00015 -0.00093 0.01107 0.01014 -2.44869 D75 1.71091 0.00009 0.00149 0.01201 0.01349 1.72440 D76 0.40190 -0.00026 -0.00050 -0.01245 -0.01295 0.38895 D77 2.45881 -0.00015 0.00093 -0.01107 -0.01013 2.44868 D78 -1.71092 -0.00009 -0.00149 -0.01200 -0.01349 -1.72441 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.14039 0.00001 -0.00008 -0.00121 -0.00129 3.14151 D81 3.14038 -0.00001 0.00008 0.00121 0.00129 -3.14151 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043939 0.001800 NO RMS Displacement 0.005554 0.001200 NO Predicted change in Energy=-2.948456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347896 0.379036 0.016235 2 6 0 -0.347632 -2.209793 0.016747 3 6 0 0.822907 -0.138935 -0.855945 4 1 0 0.729071 0.271414 -1.868836 5 6 0 0.823062 -1.691929 -0.855643 6 1 0 0.729296 -2.102690 -1.868374 7 1 0 -0.328499 -3.302856 0.051457 8 1 0 -0.328986 1.472116 0.050514 9 6 0 -1.651507 -1.693761 -0.661417 10 1 0 -1.711832 -2.084031 -1.685269 11 1 0 -2.518365 -2.085287 -0.120975 12 6 0 -1.651663 -0.137530 -0.661729 13 1 0 -1.712057 0.252317 -1.685738 14 1 0 -2.518604 0.254039 -0.121452 15 8 0 2.112748 -2.058226 -0.370338 16 8 0 2.112515 0.227807 -0.370765 17 6 0 2.725835 -0.915042 0.190310 18 1 0 3.788904 -0.914986 -0.079024 19 1 0 2.615741 -0.914848 1.284466 20 6 0 -0.250544 -0.245787 1.388986 21 6 0 -0.250407 -1.584408 1.389250 22 1 0 -0.186873 0.362955 2.287024 23 1 0 -0.186612 -2.192782 2.287529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588829 0.000000 3 C 1.549120 2.533812 0.000000 4 H 2.173691 3.297135 1.096878 0.000000 5 C 2.533813 1.549120 1.552993 2.211358 0.000000 6 H 3.297129 2.173689 2.211359 2.374104 1.096878 7 H 3.682111 1.093781 3.487048 4.193016 2.178075 8 H 1.093781 3.682111 2.178075 2.499014 3.487049 9 C 2.540689 1.557654 2.928831 3.314653 2.482180 10 H 3.289701 2.184883 3.300921 3.397032 2.695869 11 H 3.286738 2.178657 3.936059 4.376630 3.443777 12 C 1.557653 2.540689 2.482180 2.700414 2.928825 13 H 2.184881 3.289696 2.695864 2.448060 3.300905 14 H 2.178659 3.286744 3.443778 3.687959 3.936058 15 O 3.484889 2.495251 2.362875 3.096333 1.425828 16 O 2.495248 3.484880 1.425829 2.039617 2.362876 17 C 3.339575 3.339566 2.306106 3.104002 2.306104 18 H 4.335514 4.335508 3.162751 3.738121 3.162752 19 H 3.473570 3.473554 2.897870 3.861354 2.897865 20 C 1.511398 2.397871 2.490668 3.441009 2.877901 21 C 2.397871 1.511398 2.877898 3.875381 2.490671 22 H 2.276547 3.434972 3.339132 4.256584 3.888299 23 H 3.434972 2.276547 3.888295 4.917937 3.339135 6 7 8 9 10 6 H 0.000000 7 H 2.499016 0.000000 8 H 4.193009 4.774971 0.000000 9 C 2.700406 2.201755 3.504095 0.000000 10 H 2.448057 2.532856 4.191824 1.097370 0.000000 11 H 3.687954 2.511517 4.180658 1.093989 1.759975 12 C 3.314636 3.504095 2.201755 1.556230 2.200027 13 H 3.397002 4.191817 2.532857 2.200027 2.336348 14 H 4.376615 4.180665 2.511515 2.199396 2.926256 15 O 2.039615 2.772490 4.313060 3.793044 4.044394 16 O 3.096344 4.313050 2.772491 4.236126 4.658127 17 C 3.104006 3.879418 3.879432 4.526915 4.957542 18 H 3.738130 4.761508 4.761517 5.526639 5.848486 19 H 3.861352 3.986407 3.986433 4.754216 5.377192 20 C 3.875380 3.337773 2.179185 2.874626 3.868532 21 C 3.441010 2.179186 3.337773 2.486016 3.440647 22 H 4.917937 4.296043 2.500482 3.881821 4.908395 23 H 4.256587 2.500482 4.296043 3.330349 4.256905 11 12 13 14 15 11 H 0.000000 12 C 2.199396 0.000000 13 H 2.926261 1.097371 0.000000 14 H 2.339326 1.093989 1.759974 0.000000 15 O 4.637901 4.236127 4.658114 5.182464 0.000000 16 O 5.182456 3.793042 4.044393 4.637899 2.286033 17 C 5.382193 4.526918 4.957537 5.382201 1.413177 18 H 6.415061 5.526640 5.848479 6.415066 2.049722 19 H 5.450159 4.754223 5.377195 5.450174 2.073328 20 C 3.287362 2.486018 3.440647 2.770441 3.459090 21 C 2.770431 2.874629 3.868531 3.287374 2.984151 22 H 4.150686 3.330351 4.256908 3.354040 4.267546 23 H 3.354030 3.881824 4.908395 4.150700 3.517018 16 17 18 19 20 16 O 0.000000 17 C 1.413178 0.000000 18 H 2.049724 1.096657 0.000000 19 H 2.073327 1.099681 1.798726 0.000000 20 C 2.984135 3.277737 4.349715 2.945193 0.000000 21 C 3.459072 3.277731 4.349711 2.945181 1.338621 22 H 3.517000 3.809640 4.799804 3.239221 1.086781 23 H 4.267524 3.809631 4.799798 3.239202 2.145287 21 22 23 21 C 0.000000 22 H 2.145287 0.000000 23 H 1.086781 2.555737 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 0.730996 -1.294415 0.107604 2 6 0 0.730988 1.294414 0.107628 3 6 0 -0.441565 -0.776493 -0.762240 4 1 0 -0.349873 -1.187042 -1.775247 5 6 0 -0.441566 0.776500 -0.762231 6 1 0 -0.349863 1.187062 -1.775232 7 1 0 0.712034 2.387485 0.142172 8 1 0 0.712049 -2.387487 0.142129 9 6 0 2.033401 0.778125 -0.573144 10 1 0 2.091638 1.168196 -1.597192 11 1 0 2.901417 1.169667 -0.034577 12 6 0 2.033403 -0.778106 -0.573163 13 1 0 2.091633 -1.168152 -1.597221 14 1 0 2.901425 -1.169659 -0.034613 15 8 0 -1.730206 1.143016 -0.274318 16 8 0 -1.730199 -1.143016 -0.274314 17 6 0 -2.342240 -0.000001 0.287818 18 1 0 -3.405866 -0.000003 0.020692 19 1 0 -2.229874 0.000000 1.381743 20 6 0 0.636557 -0.669324 1.480436 21 6 0 0.636551 0.669297 1.480449 22 1 0 0.574690 -1.277891 2.378719 23 1 0 0.574681 1.277847 2.378743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401517 1.1612347 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 674.8146722738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000637 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=164757679. 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) = -500.585701512 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 -0.000093550 0.000005689 0.000335685 2 6 -0.000093573 -0.000005638 0.000335686 3 6 0.000250546 0.000268435 -0.000230144 4 1 0.000013595 0.000033130 -0.000066793 5 6 0.000250508 -0.000268420 -0.000230230 6 1 0.000013637 -0.000033072 -0.000066854 7 1 -0.000004976 -0.000091497 -0.000028662 8 1 -0.000004962 0.000091490 -0.000028715 9 6 0.000245418 0.000130185 -0.000055615 10 1 -0.000034489 -0.000047459 -0.000021930 11 1 -0.000016106 -0.000070474 0.000043703 12 6 0.000245461 -0.000130159 -0.000055681 13 1 -0.000034557 0.000047415 -0.000021935 14 1 -0.000016077 0.000070485 0.000043749 15 8 -0.000524011 -0.000179549 0.000149194 16 8 -0.000523891 0.000179382 0.000148809 17 6 0.000246733 0.000000130 0.000246978 18 1 -0.000051059 0.000000004 -0.000257379 19 1 -0.000110150 -0.000000034 0.000057557 20 6 0.000122328 0.000151849 -0.000075581 21 6 0.000122460 -0.000151874 -0.000075515 22 1 -0.000001646 -0.000024995 -0.000073150 23 1 -0.000001639 0.000024978 -0.000073177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524011 RMS 0.000161275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385245 RMS 0.000086286 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= -2.94D-05 DEPred=-2.95D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4853D-01 1.2123D-01 Trust test= 9.96D-01 RLast= 4.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01840 0.01966 0.03031 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05002 0.05534 0.06534 0.06855 Eigenvalues --- 0.07466 0.07565 0.07737 0.07818 0.08201 Eigenvalues --- 0.08376 0.08838 0.09659 0.10132 0.10207 Eigenvalues --- 0.11743 0.12147 0.12391 0.15062 0.16000 Eigenvalues --- 0.16865 0.18519 0.21652 0.23569 0.24233 Eigenvalues --- 0.25341 0.25535 0.27275 0.28069 0.28763 Eigenvalues --- 0.29800 0.32438 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33342 0.33380 0.33700 Eigenvalues --- 0.33875 0.34851 0.35908 0.36214 0.36232 Eigenvalues --- 0.37164 0.39043 0.51346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.85788685D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98697 0.03292 -0.01989 Iteration 1 RMS(Cart)= 0.00121112 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R2 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R3 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94324 R4 2.85613 -0.00012 -0.00002 -0.00063 -0.00064 2.85548 R5 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94324 R8 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R9 2.07280 0.00007 0.00000 0.00036 0.00035 2.07315 R10 2.93473 0.00025 0.00001 0.00176 0.00177 2.93650 R11 2.69443 -0.00039 -0.00027 -0.00112 -0.00139 2.69304 R12 2.07280 0.00007 0.00000 0.00036 0.00035 2.07315 R13 2.69443 -0.00039 -0.00027 -0.00112 -0.00138 2.69304 R14 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07384 R15 2.06734 0.00006 -0.00007 0.00030 0.00023 2.06757 R16 2.94085 0.00008 0.00011 -0.00031 -0.00019 2.94065 R17 2.07373 0.00004 -0.00003 0.00014 0.00011 2.07384 R18 2.06734 0.00006 -0.00007 0.00030 0.00023 2.06757 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 2.07238 0.00001 0.00006 0.00025 0.00032 2.07270 R22 2.07810 0.00007 0.00010 0.00041 0.00052 2.07861 R23 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R24 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R25 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 A1 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A2 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85088 A3 1.90124 -0.00006 -0.00003 -0.00079 -0.00082 1.90041 A4 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A5 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A6 1.88824 0.00005 0.00005 0.00068 0.00073 1.88897 A7 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A8 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A9 1.90124 -0.00006 -0.00003 -0.00080 -0.00082 1.90042 A10 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A11 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A12 1.88823 0.00005 0.00005 0.00069 0.00073 1.88897 A13 1.90727 0.00009 -0.00013 0.00089 0.00075 1.90803 A14 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A15 1.98886 -0.00023 -0.00003 -0.00200 -0.00202 1.98684 A16 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A17 1.87064 0.00007 0.00028 0.00065 0.00093 1.87158 A18 1.83077 0.00008 -0.00004 0.00005 0.00002 1.83079 A19 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A20 1.90727 0.00009 -0.00013 0.00089 0.00076 1.90802 A21 1.98887 -0.00023 -0.00003 -0.00200 -0.00203 1.98684 A22 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A23 1.83077 0.00008 -0.00004 0.00005 0.00002 1.83079 A24 1.87064 0.00007 0.00028 0.00065 0.00093 1.87158 A25 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A26 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A27 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A28 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A29 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A30 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93679 A31 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A32 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A33 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A34 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A35 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93679 A36 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A37 1.89613 -0.00011 -0.00002 0.00090 0.00088 1.89701 A38 1.89613 -0.00011 -0.00002 0.00090 0.00088 1.89701 A39 1.88431 0.00009 0.00009 0.00050 0.00059 1.88490 A40 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A41 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A42 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A43 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A44 1.91921 0.00018 -0.00057 0.00138 0.00081 1.92002 A45 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A46 2.12085 -0.00003 0.00018 0.00003 0.00022 2.12107 A47 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A48 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A49 2.12085 -0.00003 0.00018 0.00004 0.00022 2.12107 A50 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 D1 -1.03255 0.00003 -0.00018 0.00139 0.00120 -1.03134 D2 3.10367 0.00000 0.00003 0.00021 0.00024 3.10391 D3 1.05931 0.00004 0.00006 0.00154 0.00160 1.06091 D4 1.06334 0.00004 -0.00024 0.00127 0.00103 1.06436 D5 -1.08364 0.00001 -0.00002 0.00009 0.00006 -1.08358 D6 -3.12799 0.00005 0.00001 0.00142 0.00142 -3.12657 D7 3.09212 0.00004 -0.00027 0.00162 0.00135 3.09347 D8 0.94515 0.00001 -0.00005 0.00044 0.00039 0.94553 D9 -1.09921 0.00005 -0.00002 0.00177 0.00175 -1.09746 D10 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D11 -1.04121 -0.00004 0.00005 -0.00034 -0.00029 -1.04149 D12 -3.07866 0.00000 0.00003 0.00003 0.00006 -3.07861 D13 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D14 1.04016 -0.00004 0.00002 -0.00051 -0.00049 1.03966 D15 -0.99730 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D16 -0.95592 0.00009 0.00009 0.00084 0.00093 -0.95499 D17 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07832 D18 1.16698 0.00008 0.00011 0.00067 0.00078 1.16775 D19 -0.99556 -0.00003 0.00006 -0.00075 -0.00069 -0.99625 D20 2.14595 0.00001 0.00006 -0.00074 -0.00068 2.14527 D21 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D22 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D23 1.00930 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D24 -2.13237 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D25 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D26 1.03256 -0.00003 0.00018 -0.00139 -0.00121 1.03135 D27 -1.05930 -0.00004 -0.00007 -0.00154 -0.00160 -1.06091 D28 1.08365 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D29 -1.06333 -0.00004 0.00024 -0.00127 -0.00103 -1.06436 D30 3.12800 -0.00005 -0.00001 -0.00142 -0.00143 3.12658 D31 -0.94513 -0.00001 0.00005 -0.00045 -0.00039 -0.94553 D32 -3.09211 -0.00004 0.00027 -0.00163 -0.00135 -3.09346 D33 1.09922 -0.00005 0.00002 -0.00178 -0.00175 1.09747 D34 1.04122 0.00004 -0.00005 0.00034 0.00028 1.04150 D35 3.07867 0.00000 -0.00003 -0.00003 -0.00006 3.07861 D36 -1.08161 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D37 -1.04015 0.00004 -0.00002 0.00051 0.00049 -1.03966 D38 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D39 3.12021 -0.00002 0.00003 -0.00003 0.00000 3.12021 D40 3.07876 -0.00003 -0.00013 -0.00030 -0.00044 3.07832 D41 -1.16697 -0.00008 -0.00011 -0.00067 -0.00078 -1.16775 D42 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D43 0.99556 0.00003 -0.00006 0.00075 0.00069 0.99625 D44 -2.14595 -0.00001 -0.00006 0.00074 0.00068 -2.14528 D45 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D46 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D47 -1.00930 0.00010 0.00009 0.00092 0.00101 -1.00829 D48 2.13237 0.00006 0.00009 0.00091 0.00100 2.13337 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.11877 0.00010 -0.00022 0.00138 0.00115 2.11992 D51 -2.14139 0.00022 0.00003 0.00247 0.00250 -2.13889 D52 -2.11879 -0.00010 0.00023 -0.00137 -0.00114 -2.11994 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 2.02301 0.00012 0.00025 0.00110 0.00135 2.02436 D55 2.14137 -0.00022 -0.00003 -0.00246 -0.00249 2.13888 D56 -2.02303 -0.00012 -0.00025 -0.00109 -0.00134 -2.02438 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 1.85778 -0.00004 0.00001 0.00179 0.00180 1.85958 D59 -2.31302 -0.00001 0.00002 0.00212 0.00214 -2.31088 D60 -0.23284 0.00004 -0.00001 0.00314 0.00313 -0.22971 D61 -1.85776 0.00004 -0.00001 -0.00180 -0.00181 -1.85957 D62 0.23286 -0.00004 0.00001 -0.00315 -0.00314 0.22972 D63 2.31304 0.00001 -0.00002 -0.00213 -0.00215 2.31089 D64 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10924 0.00004 -0.00009 0.00054 0.00046 2.10969 D66 -2.10464 0.00005 0.00007 0.00031 0.00038 -2.10426 D67 -2.10925 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06930 0.00001 0.00015 -0.00023 -0.00007 2.06923 D70 2.10463 -0.00005 -0.00007 -0.00031 -0.00037 2.10425 D71 -2.06932 -0.00001 -0.00015 0.00024 0.00008 -2.06924 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 -0.38896 0.00005 -0.00005 0.00531 0.00526 -0.38370 D74 -2.44869 0.00015 -0.00036 0.00644 0.00609 -2.44260 D75 1.72440 0.00001 0.00019 0.00535 0.00554 1.72994 D76 0.38895 -0.00005 0.00005 -0.00530 -0.00526 0.38369 D77 2.44868 -0.00015 0.00036 -0.00644 -0.00608 2.44260 D78 -1.72441 -0.00001 -0.00019 -0.00535 -0.00554 -1.72994 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D81 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005538 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-4.766238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348314 0.379285 0.016142 2 6 0 -0.348052 -2.210044 0.016653 3 6 0 0.822685 -0.138469 -0.856078 4 1 0 0.730071 0.272428 -1.869063 5 6 0 0.822840 -1.692397 -0.855775 6 1 0 0.730301 -2.103708 -1.868599 7 1 0 -0.329171 -3.303286 0.051249 8 1 0 -0.329654 1.472545 0.050307 9 6 0 -1.651477 -1.693709 -0.661787 10 1 0 -1.711948 -2.084215 -1.685605 11 1 0 -2.518410 -2.085241 -0.121219 12 6 0 -1.651633 -0.137581 -0.662097 13 1 0 -1.712177 0.252505 -1.686071 14 1 0 -2.518647 0.253993 -0.121690 15 8 0 2.110614 -2.058528 -0.367426 16 8 0 2.110382 0.228109 -0.367861 17 6 0 2.724996 -0.915041 0.191364 18 1 0 3.787220 -0.914986 -0.081955 19 1 0 2.618048 -0.914842 1.286107 20 6 0 -0.249645 -0.245714 1.388342 21 6 0 -0.249509 -1.584483 1.388606 22 1 0 -0.185088 0.362547 2.286481 23 1 0 -0.184828 -2.192376 2.286985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589330 0.000000 3 C 1.549218 2.534504 0.000000 4 H 2.174473 3.298627 1.097065 0.000000 5 C 2.534504 1.549218 1.553929 2.212668 0.000000 6 H 3.298623 2.174471 2.212668 2.376136 1.097065 7 H 3.682788 1.093952 3.487992 4.194678 2.178253 8 H 1.093952 3.682788 2.178253 2.499456 3.487992 9 C 2.540694 1.557498 2.928822 3.315868 2.481910 10 H 3.290027 2.184886 3.301274 3.398659 2.695791 11 H 3.286651 2.178311 3.936097 4.377921 3.443523 12 C 1.557498 2.540694 2.481910 2.701368 2.928819 13 H 2.184885 3.290023 2.695788 2.449175 3.301265 14 H 2.178312 3.286655 3.443523 3.688878 3.936096 15 O 3.483731 2.493092 2.363084 3.097445 1.425096 16 O 2.493090 3.483725 1.425096 2.039811 2.363085 17 C 3.339344 3.339338 2.306293 3.104057 2.306292 18 H 4.334444 4.334440 3.160809 3.734952 3.160809 19 H 3.476619 3.476609 2.900870 3.863828 2.900866 20 C 1.511057 2.397875 2.489742 3.440785 2.877356 21 C 2.397875 1.511057 2.877354 3.875578 2.489744 22 H 2.276260 3.434662 3.338008 4.256076 3.887478 23 H 3.434662 2.276260 3.887476 4.917829 3.338011 6 7 8 9 10 6 H 0.000000 7 H 2.499457 0.000000 8 H 4.194674 4.775831 0.000000 9 C 2.701363 2.201738 3.504205 0.000000 10 H 2.449173 2.532759 4.192215 1.097431 0.000000 11 H 3.688875 2.511204 4.180659 1.094113 1.760024 12 C 3.315857 3.504205 2.201738 1.556127 2.200134 13 H 3.398640 4.192211 2.532760 2.200134 2.336721 14 H 4.377911 4.180663 2.511203 2.199371 2.926399 15 O 2.039810 2.770787 4.312526 3.791183 4.043542 16 O 3.097452 4.312519 2.770787 4.234543 4.657628 17 C 3.104060 3.879599 3.879607 4.526335 4.957464 18 H 3.734958 4.760924 4.760930 5.524675 5.846336 19 H 3.863827 3.989441 3.989457 4.757076 5.380276 20 C 3.875577 3.338096 2.179255 2.874865 3.868794 21 C 3.440786 2.179255 3.338096 2.486273 3.440819 22 H 4.917829 4.295969 2.500693 3.882108 4.908708 23 H 4.256078 2.500693 4.295969 3.330913 4.257377 11 12 13 14 15 11 H 0.000000 12 C 2.199371 0.000000 13 H 2.926402 1.097431 0.000000 14 H 2.339235 1.094113 1.760024 0.000000 15 O 4.635643 4.234544 4.657620 5.180559 0.000000 16 O 5.180553 3.791182 4.043542 4.635642 2.286637 17 C 5.381485 4.526336 4.957462 5.381490 1.413249 18 H 6.413424 5.524676 5.846331 6.413427 2.049437 19 H 5.452853 4.757080 5.380278 5.452862 2.073566 20 C 3.287845 2.486274 3.440819 2.770969 3.455406 21 C 2.770964 2.874866 3.868793 3.287852 2.979689 22 H 4.151274 3.330914 4.257379 3.355080 4.263223 23 H 3.355075 3.882110 4.908708 4.151282 3.511818 16 17 18 19 20 16 O 0.000000 17 C 1.413250 0.000000 18 H 2.049438 1.096824 0.000000 19 H 2.073566 1.099955 1.799599 0.000000 20 C 2.979679 3.275553 4.348100 2.946498 0.000000 21 C 3.455394 3.275549 4.348098 2.946491 1.338768 22 H 3.511807 3.806617 4.798001 3.238834 1.086648 23 H 4.263209 3.806612 4.797997 3.238822 2.145053 21 22 23 21 C 0.000000 22 H 2.145053 0.000000 23 H 1.086648 2.554924 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 0.730911 -1.294665 0.107928 2 6 0 0.730906 1.294664 0.107943 3 6 0 -0.440866 -0.776962 -0.763277 4 1 0 -0.349257 -1.188062 -1.776271 5 6 0 -0.440867 0.776967 -0.763271 6 1 0 -0.349251 1.188075 -1.776261 7 1 0 0.712166 2.387915 0.142348 8 1 0 0.712176 -2.387916 0.142320 9 6 0 2.033633 0.778070 -0.571638 10 1 0 2.093169 1.168375 -1.595588 11 1 0 2.901119 1.169620 -0.031970 12 6 0 2.033635 -0.778058 -0.571650 13 1 0 2.093166 -1.168346 -1.595606 14 1 0 2.901124 -1.169615 -0.031993 15 8 0 -1.728139 1.143318 -0.273767 16 8 0 -1.728134 -1.143318 -0.273764 17 6 0 -2.342103 -0.000001 0.285826 18 1 0 -3.404586 -0.000002 0.013519 19 1 0 -2.234113 0.000000 1.380468 20 6 0 0.633610 -0.669393 1.480101 21 6 0 0.633606 0.669375 1.480109 22 1 0 0.569847 -1.277476 2.378417 23 1 0 0.569841 1.277447 2.378433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401149 1.1622267 1.0594495 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 674.9048212879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000418 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585707410 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 -0.000075192 0.000024144 -0.000001220 2 6 -0.000075208 -0.000024197 -0.000001211 3 6 -0.000021900 -0.000050087 -0.000160239 4 1 0.000003096 -0.000041873 0.000021211 5 6 -0.000021955 0.000050067 -0.000160358 6 1 0.000003111 0.000041936 0.000021151 7 1 0.000004386 0.000021669 -0.000016585 8 1 0.000004398 -0.000021667 -0.000016583 9 6 0.000055208 0.000033891 0.000040557 10 1 -0.000009662 -0.000024937 0.000013889 11 1 0.000005480 -0.000021709 -0.000016338 12 6 0.000055210 -0.000033880 0.000040498 13 1 -0.000009695 0.000024927 0.000013889 14 1 0.000005496 0.000021709 -0.000016303 15 8 -0.000124193 -0.000126290 0.000138349 16 8 -0.000124118 0.000126228 0.000138089 17 6 0.000413836 0.000000125 0.000187422 18 1 -0.000081646 0.000000010 -0.000076346 19 1 -0.000071772 -0.000000064 -0.000135477 20 6 0.000020570 -0.000092540 0.000004325 21 6 0.000020598 0.000092530 0.000004278 22 1 0.000011969 0.000043418 -0.000011501 23 1 0.000011983 -0.000043410 -0.000011496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413836 RMS 0.000081336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131019 RMS 0.000031635 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= -5.90D-06 DEPred=-4.77D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2694D-02 Trust test= 1.24D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00731 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 0.05015 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07894 0.08384 Eigenvalues --- 0.08466 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12552 0.15298 0.16000 Eigenvalues --- 0.16852 0.18524 0.21763 0.23887 0.24230 Eigenvalues --- 0.25536 0.25929 0.27232 0.28070 0.28840 Eigenvalues --- 0.29989 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34444 0.35569 0.35919 0.36214 0.37148 Eigenvalues --- 0.39053 0.39380 0.52175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.02297616D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37497 -0.33289 -0.06615 0.02408 Iteration 1 RMS(Cart)= 0.00116936 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R2 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R3 2.94324 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R4 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R5 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.94324 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R8 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R9 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R10 2.93650 -0.00006 0.00073 -0.00053 0.00019 2.93669 R11 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R12 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R13 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R14 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.94065 0.00001 -0.00023 0.00005 -0.00019 2.94047 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R18 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 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 2.07270 -0.00006 0.00010 -0.00014 -0.00003 2.07266 R22 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R23 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R24 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R25 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 A1 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A2 1.85088 0.00002 0.00010 0.00016 0.00026 1.85113 A3 1.90041 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A4 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88897 0.00001 0.00021 0.00014 0.00035 1.88931 A7 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A8 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A9 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A10 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88897 0.00001 0.00021 0.00014 0.00035 1.88931 A13 1.90803 0.00003 0.00044 0.00003 0.00047 1.90850 A14 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A15 1.98684 -0.00006 -0.00064 -0.00044 -0.00108 1.98576 A16 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A17 1.87158 0.00002 0.00001 0.00056 0.00057 1.87215 A18 1.83079 0.00003 0.00002 0.00015 0.00018 1.83096 A19 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A20 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A21 1.98684 -0.00006 -0.00064 -0.00044 -0.00108 1.98576 A22 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A23 1.83079 0.00003 0.00002 0.00015 0.00018 1.83096 A24 1.87158 0.00002 0.00001 0.00056 0.00057 1.87215 A25 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A26 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A27 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A28 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A29 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A30 1.93679 0.00002 -0.00012 0.00027 0.00015 1.93693 A31 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A32 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A33 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A34 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A35 1.93679 0.00002 -0.00012 0.00027 0.00015 1.93693 A36 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A37 1.89701 0.00001 0.00046 0.00058 0.00103 1.89804 A38 1.89701 0.00001 0.00046 0.00058 0.00103 1.89804 A39 1.88490 -0.00005 0.00009 0.00010 0.00018 1.88508 A40 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A41 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A42 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A43 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A44 1.92002 0.00009 0.00089 0.00018 0.00107 1.92109 A45 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A46 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A47 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A48 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A49 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A50 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 D1 -1.03134 0.00000 0.00061 -0.00029 0.00032 -1.03102 D2 3.10391 0.00001 0.00005 0.00012 0.00017 3.10407 D3 1.06091 0.00000 0.00052 0.00015 0.00067 1.06158 D4 1.06436 0.00000 0.00061 -0.00029 0.00032 1.06469 D5 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D6 -3.12657 0.00001 0.00052 0.00015 0.00067 -3.12589 D7 3.09347 0.00001 0.00078 -0.00019 0.00059 3.09406 D8 0.94553 0.00002 0.00021 0.00022 0.00043 0.94596 D9 -1.09746 0.00002 0.00068 0.00025 0.00093 -1.09652 D10 1.08183 -0.00001 0.00008 -0.00017 -0.00008 1.08175 D11 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D12 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D13 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D14 1.03966 -0.00002 -0.00016 -0.00027 -0.00043 1.03923 D15 -0.99746 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D16 -0.95499 0.00001 0.00024 0.00003 0.00027 -0.95472 D17 -3.07832 0.00000 0.00003 -0.00002 0.00002 -3.07830 D18 1.16775 0.00002 0.00014 0.00031 0.00044 1.16820 D19 -0.99625 -0.00002 -0.00035 -0.00017 -0.00053 -0.99677 D20 2.14527 -0.00002 -0.00038 -0.00072 -0.00110 2.14417 D21 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D22 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D23 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00796 D24 -2.13337 0.00000 -0.00030 -0.00062 -0.00091 -2.13428 D25 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D26 1.03135 0.00000 -0.00061 0.00029 -0.00032 1.03102 D27 -1.06091 0.00000 -0.00052 -0.00016 -0.00067 -1.06158 D28 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08341 D29 -1.06436 0.00000 -0.00061 0.00029 -0.00033 -1.06468 D30 3.12658 -0.00001 -0.00052 -0.00015 -0.00068 3.12590 D31 -0.94553 -0.00002 -0.00022 -0.00022 -0.00043 -0.94596 D32 -3.09346 -0.00001 -0.00078 0.00019 -0.00059 -3.09405 D33 1.09747 -0.00002 -0.00068 -0.00025 -0.00094 1.09653 D34 1.04150 0.00002 0.00013 0.00021 0.00034 1.04183 D35 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D36 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D37 -1.03966 0.00002 0.00016 0.00027 0.00043 -1.03922 D38 0.99746 -0.00001 0.00006 -0.00005 0.00000 0.99746 D39 3.12021 0.00001 -0.00005 0.00023 0.00018 3.12038 D40 3.07832 0.00000 -0.00003 0.00001 -0.00002 3.07830 D41 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16819 D42 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D43 0.99625 0.00002 0.00035 0.00017 0.00053 0.99677 D44 -2.14528 0.00002 0.00038 0.00072 0.00111 -2.14417 D45 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D46 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D47 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00796 D48 2.13337 0.00000 0.00030 0.00062 0.00092 2.13428 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.11992 0.00002 0.00066 -0.00016 0.00049 2.12042 D51 -2.13889 0.00005 0.00083 0.00040 0.00123 -2.13766 D52 -2.11994 -0.00002 -0.00065 0.00017 -0.00049 -2.12042 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02436 0.00003 0.00018 0.00056 0.00074 2.02510 D55 2.13888 -0.00005 -0.00083 -0.00039 -0.00122 2.13766 D56 -2.02438 -0.00003 -0.00017 -0.00056 -0.00073 -2.02511 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.85958 0.00002 0.00086 0.00200 0.00286 1.86244 D59 -2.31088 0.00003 0.00102 0.00215 0.00317 -2.30770 D60 -0.22971 0.00003 0.00138 0.00206 0.00344 -0.22627 D61 -1.85957 -0.00002 -0.00086 -0.00200 -0.00287 -1.86244 D62 0.22972 -0.00003 -0.00138 -0.00206 -0.00345 0.22627 D63 2.31089 -0.00003 -0.00103 -0.00215 -0.00318 2.30771 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10969 0.00000 0.00027 -0.00021 0.00006 2.10975 D66 -2.10426 0.00000 0.00003 -0.00007 -0.00003 -2.10430 D67 -2.10970 0.00000 -0.00027 0.00021 -0.00006 -2.10976 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06923 0.00000 -0.00023 0.00014 -0.00009 2.06913 D70 2.10425 0.00000 -0.00003 0.00007 0.00004 2.10429 D71 -2.06924 0.00000 0.00024 -0.00014 0.00010 -2.06914 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.38370 0.00007 0.00237 0.00354 0.00591 -0.37779 D74 -2.44260 0.00007 0.00298 0.00270 0.00568 -2.43692 D75 1.72994 -0.00003 0.00221 0.00254 0.00475 1.73468 D76 0.38369 -0.00007 -0.00237 -0.00354 -0.00591 0.37779 D77 2.44260 -0.00007 -0.00298 -0.00269 -0.00568 2.43692 D78 -1.72994 0.00003 -0.00220 -0.00254 -0.00474 -1.73469 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14152 0.00000 -0.00003 -0.00057 -0.00059 3.14093 D81 -3.14152 0.00000 0.00003 0.00057 0.00059 -3.14093 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008036 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy=-1.391704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349013 0.379262 0.016084 2 6 0 -0.348753 -2.210022 0.016594 3 6 0 0.822579 -0.138418 -0.855571 4 1 0 0.731014 0.272398 -1.868700 5 6 0 0.822734 -1.692450 -0.855266 6 1 0 0.731249 -2.103682 -1.868233 7 1 0 -0.329891 -3.303302 0.050989 8 1 0 -0.330371 1.472560 0.050047 9 6 0 -1.651827 -1.693659 -0.662088 10 1 0 -1.712089 -2.084405 -1.685844 11 1 0 -2.518902 -2.085358 -0.121788 12 6 0 -1.651983 -0.137630 -0.662396 13 1 0 -1.712322 0.252698 -1.686307 14 1 0 -2.519138 0.254109 -0.122253 15 8 0 2.109451 -2.058785 -0.364693 16 8 0 2.109221 0.228367 -0.365137 17 6 0 2.726150 -0.915039 0.191581 18 1 0 3.787286 -0.914986 -0.085861 19 1 0 2.622301 -0.914837 1.286495 20 6 0 -0.250021 -0.245701 1.388165 21 6 0 -0.249886 -1.584497 1.388429 22 1 0 -0.184721 0.362691 2.286133 23 1 0 -0.184464 -2.192523 2.286636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589284 0.000000 3 C 1.549323 2.534607 0.000000 4 H 2.174922 3.298885 1.097080 0.000000 5 C 2.534607 1.549323 1.554032 2.212711 0.000000 6 H 3.298883 2.174922 2.212711 2.376081 1.097080 7 H 3.682779 1.093984 3.488055 4.194801 2.178230 8 H 1.093984 3.682779 2.178230 2.499703 3.488055 9 C 2.540520 1.557319 2.928975 3.316508 2.482090 10 H 3.290014 2.184665 3.301630 3.399517 2.696074 11 H 3.286606 2.178128 3.936306 4.378661 3.443675 12 C 1.557319 2.540520 2.482090 2.702215 2.928974 13 H 2.184665 3.290013 2.696074 2.450213 3.301626 14 H 2.178128 3.286608 3.443676 3.689702 3.936306 15 O 3.483262 2.492192 2.363220 3.097828 1.424958 16 O 2.492191 3.483259 1.424958 2.040121 2.363220 17 C 3.341055 3.341052 2.307218 3.104083 2.307217 18 H 4.335256 4.335254 3.159905 3.732183 3.159906 19 H 3.480998 3.480993 2.903493 3.865455 2.903492 20 C 1.510955 2.397813 2.489243 3.440643 2.876954 21 C 2.397813 1.510955 2.876953 3.875450 2.489243 22 H 2.276047 3.434613 3.337074 4.255509 3.886767 23 H 3.434613 2.276047 3.886766 4.917393 3.337075 6 7 8 9 10 6 H 0.000000 7 H 2.499703 0.000000 8 H 4.194800 4.775862 0.000000 9 C 2.702213 2.201578 3.504044 0.000000 10 H 2.450212 2.532345 4.192191 1.097447 0.000000 11 H 3.689700 2.510978 4.180667 1.094154 1.759892 12 C 3.316504 3.504044 2.201578 1.556029 2.200225 13 H 3.399509 4.192189 2.532346 2.200225 2.337104 14 H 4.378657 4.180668 2.510978 2.199421 2.926567 15 O 2.040120 2.769838 4.312208 3.790643 4.043546 16 O 3.097831 4.312205 2.769838 4.234129 4.657853 17 C 3.104085 3.881102 3.881106 4.527879 4.958842 18 H 3.732186 4.761715 4.761717 5.524701 5.845564 19 H 3.865455 3.993329 3.993337 4.761482 5.384202 20 C 3.875449 3.338165 2.179320 2.874923 3.868851 21 C 3.440643 2.179320 3.338165 2.486358 3.440799 22 H 4.917393 4.296097 2.500620 3.882394 4.908944 23 H 4.255510 2.500620 4.296097 3.331216 4.257456 11 12 13 14 15 11 H 0.000000 12 C 2.199420 0.000000 13 H 2.926568 1.097447 0.000000 14 H 2.339467 1.094154 1.759892 0.000000 15 O 4.634799 4.234129 4.657850 5.179970 0.000000 16 O 5.179968 3.790643 4.043547 4.634799 2.287151 17 C 5.383161 4.527880 4.958841 5.383163 1.413476 18 H 6.413975 5.524701 5.845562 6.413976 2.049671 19 H 5.457596 4.761484 5.384203 5.457600 2.073175 20 C 3.288179 2.486358 3.440800 2.771293 3.453533 21 C 2.771291 2.874923 3.868851 3.288181 2.977391 22 H 4.152039 3.331216 4.257457 3.355832 4.260710 23 H 3.355830 3.882395 4.908945 4.152042 3.508487 16 17 18 19 20 16 O 0.000000 17 C 1.413476 0.000000 18 H 2.049672 1.096806 0.000000 19 H 2.073175 1.099827 1.800153 0.000000 20 C 2.977386 3.276800 4.349775 2.950985 0.000000 21 C 3.453528 3.276799 4.349774 2.950982 1.338796 22 H 3.508482 3.806956 4.799547 3.242025 1.086624 23 H 4.260704 3.806953 4.799546 3.242020 2.145149 21 22 23 21 C 0.000000 22 H 2.145149 0.000000 23 H 1.086624 2.555214 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 0.731216 -1.294642 0.107931 2 6 0 0.731213 1.294642 0.107938 3 6 0 -0.440519 -0.777015 -0.763564 4 1 0 -0.349221 -1.188037 -1.776633 5 6 0 -0.440519 0.777017 -0.763561 6 1 0 -0.349218 1.188043 -1.776629 7 1 0 0.712468 2.387931 0.142124 8 1 0 0.712472 -2.387931 0.142111 9 6 0 2.034085 0.778017 -0.570935 10 1 0 2.094158 1.168558 -1.594780 11 1 0 2.901320 1.169735 -0.030904 12 6 0 2.034086 -0.778012 -0.570940 13 1 0 2.094157 -1.168545 -1.594788 14 1 0 2.901322 -1.169732 -0.030913 15 8 0 -1.727091 1.143576 -0.272773 16 8 0 -1.727088 -1.143576 -0.272772 17 6 0 -2.343780 0.000000 0.283861 18 1 0 -3.404977 -0.000001 0.006655 19 1 0 -2.239687 0.000000 1.378751 20 6 0 0.632591 -0.669402 1.479912 21 6 0 0.632589 0.669394 1.479915 22 1 0 0.567431 -1.277614 2.378013 23 1 0 0.567428 1.277601 2.378020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404776 1.1623215 1.0593410 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 674.9081882796 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000214 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709214 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000010034 0.000039479 -0.000097049 2 6 -0.000010052 -0.000039531 -0.000097058 3 6 -0.000042825 -0.000161569 -0.000033849 4 1 -0.000002020 -0.000024274 0.000024798 5 6 -0.000042867 0.000161573 -0.000033961 6 1 -0.000002017 0.000024303 0.000024768 7 1 0.000002849 0.000041991 0.000003722 8 1 0.000002853 -0.000041993 0.000003736 9 6 -0.000018967 -0.000024162 0.000026964 10 1 -0.000003260 0.000002503 0.000006914 11 1 0.000014125 0.000007175 -0.000018393 12 6 -0.000018977 0.000024155 0.000026930 13 1 -0.000003266 -0.000002502 0.000006918 14 1 0.000014136 -0.000007180 -0.000018379 15 8 0.000061401 -0.000089518 0.000070927 16 8 0.000061424 0.000089504 0.000070792 17 6 -0.000021099 0.000000034 -0.000000268 18 1 -0.000045230 0.000000006 -0.000008629 19 1 0.000025912 -0.000000027 -0.000056461 20 6 0.000015055 -0.000118843 0.000035597 21 6 0.000015056 0.000118877 0.000035545 22 1 0.000003898 0.000032633 0.000013208 23 1 0.000003905 -0.000032634 0.000013228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161573 RMS 0.000048865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108291 RMS 0.000020738 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= -1.80D-06 DEPred=-1.39D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9057D-02 Trust test= 1.30D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 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 0.05500 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08389 Eigenvalues --- 0.08429 0.08788 0.09269 0.10145 0.10595 Eigenvalues --- 0.11746 0.12149 0.12701 0.15068 0.16000 Eigenvalues --- 0.16847 0.18526 0.21789 0.24079 0.24229 Eigenvalues --- 0.25535 0.25909 0.27388 0.28070 0.28694 Eigenvalues --- 0.30306 0.32825 0.32905 0.33014 0.33128 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33821 Eigenvalues --- 0.34203 0.35748 0.35932 0.36214 0.37058 Eigenvalues --- 0.39065 0.39537 0.52416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.49564018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36491 -0.41618 0.03710 0.01453 -0.00036 Iteration 1 RMS(Cart)= 0.00070934 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 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R2 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R3 2.94291 -0.00001 -0.00013 0.00004 -0.00010 2.94281 R4 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R5 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R9 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R10 2.93669 -0.00011 -0.00006 -0.00037 -0.00043 2.93626 R11 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R12 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R13 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R14 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R15 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R16 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R17 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 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 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R22 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R23 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R24 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R25 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 A1 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A2 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A3 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A4 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A6 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A9 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A12 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A13 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A14 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A15 1.98576 -0.00002 -0.00033 -0.00010 -0.00044 1.98532 A16 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A17 1.87215 0.00000 0.00016 -0.00001 0.00015 1.87229 A18 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A21 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A22 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A23 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A24 1.87215 0.00000 0.00016 -0.00001 0.00015 1.87229 A25 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A26 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A28 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A29 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A30 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A31 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A32 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A33 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A34 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A35 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A36 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A37 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A38 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A39 1.88508 0.00004 0.00005 0.00044 0.00049 1.88556 A40 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A41 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A42 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A43 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A44 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A45 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A46 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A47 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A48 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A49 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A50 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 D1 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D2 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D3 1.06158 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D4 1.06469 -0.00001 0.00010 -0.00003 0.00006 1.06475 D5 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D6 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D7 3.09406 0.00001 0.00017 0.00007 0.00024 3.09430 D8 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D9 -1.09652 0.00000 0.00025 -0.00003 0.00022 -1.09630 D10 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D11 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D12 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D13 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D14 1.03923 0.00000 -0.00016 0.00011 -0.00004 1.03918 D15 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 D16 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D17 -3.07830 0.00000 -0.00003 0.00006 0.00002 -3.07828 D18 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D19 -0.99677 -0.00001 -0.00015 -0.00013 -0.00027 -0.99705 D20 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D21 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D22 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D23 1.00796 0.00001 -0.00007 0.00003 -0.00005 1.00791 D24 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D25 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D26 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D27 -1.06158 0.00002 -0.00017 0.00025 0.00008 -1.06150 D28 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D29 -1.06468 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D30 3.12590 0.00002 -0.00018 0.00013 -0.00005 3.12585 D31 -0.94596 -0.00002 -0.00014 -0.00016 -0.00030 -0.94626 D32 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D33 1.09653 0.00000 -0.00025 0.00003 -0.00023 1.09630 D34 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D35 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D36 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D37 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D38 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D39 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D40 3.07830 0.00000 0.00003 -0.00006 -0.00003 3.07828 D41 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D42 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D43 0.99677 0.00001 0.00015 0.00013 0.00027 0.99705 D44 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D45 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D46 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D47 -1.00796 -0.00001 0.00007 -0.00003 0.00005 -1.00791 D48 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12042 0.00000 0.00014 -0.00005 0.00009 2.12050 D51 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13731 D52 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12050 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02510 0.00001 0.00022 0.00005 0.00027 2.02538 D55 2.13766 -0.00001 -0.00036 0.00000 -0.00035 2.13730 D56 -2.02511 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.86244 0.00002 0.00085 0.00087 0.00172 1.86416 D59 -2.30770 0.00001 0.00092 0.00078 0.00169 -2.30601 D60 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D61 -1.86244 -0.00002 -0.00085 -0.00087 -0.00172 -1.86416 D62 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D63 2.30771 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10975 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D66 -2.10430 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D67 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06913 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D70 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D71 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.37779 0.00001 0.00171 0.00124 0.00294 -0.37484 D74 -2.43692 0.00001 0.00161 0.00143 0.00305 -2.43387 D75 1.73468 0.00002 0.00126 0.00182 0.00308 1.73776 D76 0.37779 -0.00001 -0.00170 -0.00124 -0.00294 0.37484 D77 2.43692 -0.00001 -0.00161 -0.00143 -0.00305 2.43387 D78 -1.73469 -0.00002 -0.00126 -0.00181 -0.00308 -1.73776 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D81 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005447 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-3.033910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349363 0.379174 0.016019 2 6 0 -0.349103 -2.209934 0.016529 3 6 0 0.822584 -0.138533 -0.855130 4 1 0 0.731533 0.272158 -1.868330 5 6 0 0.822739 -1.692335 -0.854824 6 1 0 0.731770 -2.103444 -1.867862 7 1 0 -0.330183 -3.303173 0.050893 8 1 0 -0.330661 1.472430 0.049952 9 6 0 -1.652067 -1.693634 -0.662296 10 1 0 -1.712199 -2.084381 -1.686061 11 1 0 -2.519239 -2.085361 -0.122205 12 6 0 -1.652223 -0.137654 -0.662603 13 1 0 -1.712432 0.252676 -1.686522 14 1 0 -2.519473 0.254112 -0.122667 15 8 0 2.108996 -2.059034 -0.363276 16 8 0 2.108767 0.228616 -0.363724 17 6 0 2.726673 -0.915038 0.191545 18 1 0 3.787127 -0.914987 -0.088307 19 1 0 2.625183 -0.914834 1.286596 20 6 0 -0.250311 -0.245726 1.388200 21 6 0 -0.250177 -1.584474 1.388464 22 1 0 -0.184796 0.362850 2.286060 23 1 0 -0.184540 -2.192682 2.286563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589109 0.000000 3 C 1.549317 2.534432 0.000000 4 H 2.174985 3.298674 1.097056 0.000000 5 C 2.534432 1.549317 1.553802 2.212407 0.000000 6 H 3.298674 2.174985 2.212407 2.375602 1.097056 7 H 3.682562 1.093942 3.487792 4.194479 2.178153 8 H 1.093942 3.682562 2.178153 2.499743 3.487792 9 C 2.540411 1.557268 2.929065 3.316686 2.482285 10 H 3.289909 2.184630 3.301802 3.399753 2.696399 11 H 3.286549 2.178130 3.936381 4.378854 3.443838 12 C 1.557268 2.540411 2.482285 2.702594 2.929065 13 H 2.184630 3.289909 2.696399 2.450796 3.301801 14 H 2.178130 3.286549 3.443838 3.690082 3.936381 15 O 3.483139 2.491842 2.363281 3.097910 1.424971 16 O 2.491841 3.483138 1.424971 2.040222 2.363282 17 C 3.341825 3.341824 2.307389 3.103724 2.307389 18 H 4.335469 4.335468 3.159021 3.730208 3.159021 19 H 3.483784 3.483782 2.904995 3.866318 2.904994 20 C 1.511023 2.397781 2.489000 3.440524 2.876677 21 C 2.397781 1.511023 2.876677 3.875247 2.489000 22 H 2.276056 3.434674 3.336656 4.255213 3.886395 23 H 3.434674 2.276056 3.886395 4.917089 3.336656 6 7 8 9 10 6 H 0.000000 7 H 2.499744 0.000000 8 H 4.194478 4.775603 0.000000 9 C 2.702594 2.201507 3.503909 0.000000 10 H 2.450795 2.532278 4.192051 1.097449 0.000000 11 H 3.690081 2.510975 4.180597 1.094136 1.759818 12 C 3.316685 3.503909 2.201507 1.555980 2.200184 13 H 3.399751 4.192051 2.532279 2.200184 2.337057 14 H 4.378853 4.180597 2.510975 2.199388 2.926507 15 O 2.040222 2.769298 4.312067 3.790584 4.043752 16 O 3.097911 4.312067 2.769298 4.234155 4.658144 17 C 3.103724 3.881667 3.881668 4.528645 4.959471 18 H 3.730209 4.761833 4.761833 5.524544 5.844903 19 H 3.866318 3.995662 3.995664 4.764408 5.386782 20 C 3.875247 3.338076 2.179317 2.875047 3.868960 21 C 3.440524 2.179317 3.338076 2.486530 3.440948 22 H 4.917089 4.296141 2.500524 3.882630 4.909139 23 H 4.255213 2.500524 4.296141 3.331435 4.257607 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 O 4.634583 4.234155 4.658143 5.179890 0.000000 16 O 5.179890 3.790584 4.043752 4.634583 2.287651 17 C 5.384021 4.528645 4.959471 5.384022 1.413534 18 H 6.414139 5.524545 5.844902 6.414139 2.049531 19 H 5.460763 4.764409 5.386782 5.460764 2.073095 20 C 3.288406 2.486530 3.440948 2.771580 3.452837 21 C 2.771579 2.875047 3.868960 3.288407 2.976490 22 H 4.152481 3.331435 4.257607 3.356263 4.259810 23 H 3.356263 3.882630 4.909139 4.152482 3.507110 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 H 2.049531 1.096759 0.000000 19 H 2.073095 1.099744 1.800131 0.000000 20 C 2.976489 3.277560 4.350734 2.954064 0.000000 21 C 3.452835 3.277559 4.350734 2.954063 1.338748 22 H 3.507108 3.807446 4.800694 3.244594 1.086650 23 H 4.259809 3.807445 4.800693 3.244592 2.145233 21 22 23 21 C 0.000000 22 H 2.145233 0.000000 23 H 1.086650 2.555532 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 0.731375 -1.294554 0.107856 2 6 0 0.731375 1.294554 0.107858 3 6 0 -0.440414 -0.776901 -0.763538 4 1 0 -0.349280 -1.187800 -1.776646 5 6 0 -0.440414 0.776901 -0.763537 6 1 0 -0.349279 1.187802 -1.776645 7 1 0 0.712559 2.387802 0.142006 8 1 0 0.712560 -2.387802 0.142001 9 6 0 2.034370 0.777991 -0.570707 10 1 0 2.094665 1.168531 -1.594542 11 1 0 2.901514 1.169737 -0.030587 12 6 0 2.034370 -0.777989 -0.570709 13 1 0 2.094665 -1.168527 -1.594544 14 1 0 2.901515 -1.169736 -0.030590 15 8 0 -1.726693 1.143825 -0.272217 16 8 0 -1.726693 -1.143825 -0.272217 17 6 0 -2.344553 0.000000 0.282752 18 1 0 -3.404973 0.000000 0.002771 19 1 0 -2.243197 0.000000 1.377816 20 6 0 0.632218 -0.669375 1.479902 21 6 0 0.632218 0.669373 1.479903 22 1 0 0.566533 -1.277768 2.377873 23 1 0 0.566532 1.277764 2.377876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622965 1.0592403 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 674.9065898902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000091 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709605 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 0.000002380 0.000023914 -0.000057359 2 6 0.000002374 -0.000023941 -0.000057362 3 6 -0.000054372 -0.000080599 -0.000014164 4 1 -0.000007937 -0.000006578 0.000004853 5 6 -0.000054390 0.000080591 -0.000014210 6 1 -0.000007934 0.000006585 0.000004845 7 1 0.000002294 0.000014717 0.000005204 8 1 0.000002294 -0.000014714 0.000005207 9 6 -0.000011507 -0.000031189 0.000010943 10 1 0.000003089 0.000002540 0.000004371 11 1 0.000009518 0.000003081 -0.000003358 12 6 -0.000011520 0.000031184 0.000010922 13 1 0.000003091 -0.000002536 0.000004372 14 1 0.000009519 -0.000003080 -0.000003356 15 8 0.000044489 0.000011945 0.000043179 16 8 0.000044509 -0.000011944 0.000043156 17 6 -0.000005869 0.000000005 -0.000061296 18 1 0.000015308 0.000000011 0.000024344 19 1 0.000010376 -0.000000005 -0.000002521 20 6 0.000000979 -0.000042615 0.000020865 21 6 0.000000973 0.000042627 0.000020850 22 1 0.000001166 0.000010593 0.000005255 23 1 0.000001167 -0.000010592 0.000005259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080599 RMS 0.000026386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065122 RMS 0.000011319 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= -3.91D-07 DEPred=-3.03D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05008 0.05536 0.06535 0.06860 Eigenvalues --- 0.07555 0.07568 0.07741 0.07969 0.08391 Eigenvalues --- 0.08435 0.08779 0.09683 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12475 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20192 0.24229 0.24739 Eigenvalues --- 0.25535 0.25778 0.27418 0.28070 0.28625 Eigenvalues --- 0.30134 0.32893 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33232 0.33337 0.33380 0.33825 Eigenvalues --- 0.34528 0.35058 0.35939 0.36214 0.36342 Eigenvalues --- 0.39071 0.39365 0.51288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.98262745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12534 -0.03237 -0.17701 0.07832 0.00571 Iteration 1 RMS(Cart)= 0.00014126 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 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R2 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R3 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R4 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R5 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R8 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R9 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R10 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R11 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R12 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R13 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R14 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R16 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 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 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R22 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R23 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R24 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R25 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 A1 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A2 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A3 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A4 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A5 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A14 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A15 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A16 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A17 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A18 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A19 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A20 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A23 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A24 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A25 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A26 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A27 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A28 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A31 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A32 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A33 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A34 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A35 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A36 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A37 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A38 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A39 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A40 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A41 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A42 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A43 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A44 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A45 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A46 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A47 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A48 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A49 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A50 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 D1 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D2 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D3 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D4 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D5 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D6 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D7 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D8 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D9 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D10 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D11 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D12 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D13 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D14 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D15 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D16 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D17 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D18 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D19 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D20 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D21 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D22 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D23 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D24 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D25 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D26 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D27 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D28 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D29 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D30 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D31 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D32 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D33 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D34 1.04197 0.00000 0.00003 0.00002 0.00006 1.04203 D35 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D36 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D37 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D38 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D40 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D41 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D42 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D43 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D44 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D45 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D46 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D47 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D48 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D51 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D52 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12048 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02538 0.00000 -0.00001 0.00010 0.00010 2.02547 D55 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D56 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.86416 0.00001 0.00029 0.00015 0.00044 1.86460 D59 -2.30601 0.00001 0.00027 0.00011 0.00039 -2.30562 D60 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D61 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D62 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D63 2.30601 -0.00001 -0.00028 -0.00011 -0.00039 2.30562 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D66 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D67 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D70 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D71 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D74 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43346 D75 1.73776 0.00000 0.00028 0.00028 0.00057 1.73833 D76 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D77 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43346 D78 -1.73776 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14072 0.00000 -0.00007 0.00005 -0.00003 3.14069 D81 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.739592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,20) 1.511 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(2,21) 1.511 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5538 -DE/DX = -0.0001 ! ! R11 R(3,16) 1.425 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,15) 1.425 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(9,12) 1.556 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4135 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0968 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0997 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3387 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0867 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0867 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.7826 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0767 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.8345 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.0691 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.5824 -DE/DX = 0.0 ! ! A6 A(12,1,20) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0767 -DE/DX = 0.0 ! ! A9 A(5,2,21) 108.8345 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0691 -DE/DX = 0.0 ! ! A11 A(7,2,21) 112.5824 -DE/DX = 0.0 ! ! A12 A(9,2,21) 108.2598 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3554 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5189 -DE/DX = 0.0 ! ! A15 A(1,3,16) 113.7505 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.9964 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.2745 -DE/DX = 0.0 ! ! A18 A(5,3,16) 104.9215 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5189 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.3554 -DE/DX = 0.0 ! ! A21 A(2,5,15) 113.7505 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9964 -DE/DX = 0.0 ! ! A23 A(3,5,15) 104.9215 -DE/DX = 0.0 ! ! A24 A(6,5,15) 107.2745 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5385 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.2239 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3727 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3727 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.5385 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.224 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.98 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A37 A(5,15,17) 108.7576 -DE/DX = 0.0 ! ! A38 A(3,16,17) 108.7576 -DE/DX = 0.0 ! ! A39 A(15,17,16) 108.0348 -DE/DX = 0.0 ! ! A40 A(15,17,18) 108.8078 -DE/DX = 0.0 ! ! A41 A(15,17,19) 110.5274 -DE/DX = 0.0 ! ! A42 A(16,17,18) 108.8078 -DE/DX = 0.0 ! ! A43 A(16,17,19) 110.5274 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.0783 -DE/DX = 0.0 ! ! A45 A(1,20,21) 114.4404 -DE/DX = 0.0 ! ! A46 A(1,20,22) 121.5122 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0474 -DE/DX = 0.0 ! ! A48 A(2,21,20) 114.4404 -DE/DX = 0.0 ! ! A49 A(2,21,23) 121.5122 -DE/DX = 0.0 ! ! A50 A(20,21,23) 124.0474 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.0769 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8495 -DE/DX = 0.0 ! ! D3 D(8,1,3,16) 60.8194 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.0056 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.068 -DE/DX = 0.0 ! ! D6 D(12,1,3,16) -179.098 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 177.2901 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.2165 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) -62.8135 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.9709 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.7006 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3908 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7878 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5407 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1495 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -54.7007 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.3722 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 66.9376 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) -57.1265 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) 122.8248 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -179.0751 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 0.8762 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) 57.749 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) -122.2997 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8494 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.077 -DE/DX = 0.0 ! ! D27 D(7,2,5,15) -60.8194 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.068 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.0055 -DE/DX = 0.0 ! ! D30 D(9,2,5,15) 179.0981 -DE/DX = 0.0 ! ! D31 D(21,2,5,3) -54.2165 -DE/DX = 0.0 ! ! D32 D(21,2,5,6) -177.2901 -DE/DX = 0.0 ! ! D33 D(21,2,5,15) 62.8136 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 59.7006 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3908 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9709 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.5407 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1495 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7878 -DE/DX = 0.0 ! ! D40 D(21,2,9,10) 176.3722 -DE/DX = 0.0 ! ! D41 D(21,2,9,11) -66.9376 -DE/DX = 0.0 ! ! D42 D(21,2,9,12) 54.7007 -DE/DX = 0.0 ! ! D43 D(5,2,21,20) 57.1265 -DE/DX = 0.0 ! ! D44 D(5,2,21,23) -122.8248 -DE/DX = 0.0 ! ! D45 D(7,2,21,20) 179.0751 -DE/DX = 0.0 ! ! D46 D(7,2,21,23) -0.8762 -DE/DX = 0.0 ! ! D47 D(9,2,21,20) -57.749 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) 122.2997 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.4959 -DE/DX = 0.0 ! ! D51 D(1,3,5,15) -122.4586 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.496 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D54 D(4,3,5,15) 116.0455 -DE/DX = 0.0 ! ! D55 D(16,3,5,2) 122.4585 -DE/DX = 0.0 ! ! D56 D(16,3,5,6) -116.0456 -DE/DX = 0.0 ! ! D57 D(16,3,5,15) -0.0001 -DE/DX = 0.0 ! ! D58 D(1,3,16,17) 106.8087 -DE/DX = 0.0 ! ! D59 D(4,3,16,17) -132.1246 -DE/DX = 0.0 ! ! D60 D(5,3,16,17) -12.863 -DE/DX = 0.0 ! ! D61 D(2,5,15,17) -106.8086 -DE/DX = 0.0 ! ! D62 D(3,5,15,17) 12.8631 -DE/DX = 0.0 ! ! D63 D(6,5,15,17) 132.1247 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) 0.0 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.8796 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5731 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8797 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5472 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5731 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5473 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D73 D(5,15,17,16) -21.477 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) -139.4507 -DE/DX = 0.0 ! ! D75 D(5,15,17,19) 99.5665 -DE/DX = 0.0 ! ! D76 D(3,16,17,15) 21.4769 -DE/DX = 0.0 ! ! D77 D(3,16,17,18) 139.4507 -DE/DX = 0.0 ! ! D78 D(3,16,17,19) -99.5666 -DE/DX = 0.0 ! ! D79 D(1,20,21,2) 0.0 -DE/DX = 0.0 ! ! D80 D(1,20,21,23) 179.9499 -DE/DX = 0.0 ! ! D81 D(22,20,21,2) -179.9499 -DE/DX = 0.0 ! ! D82 D(22,20,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349363 0.379174 0.016019 2 6 0 -0.349103 -2.209934 0.016529 3 6 0 0.822584 -0.138533 -0.855130 4 1 0 0.731533 0.272158 -1.868330 5 6 0 0.822739 -1.692335 -0.854824 6 1 0 0.731770 -2.103444 -1.867862 7 1 0 -0.330183 -3.303173 0.050893 8 1 0 -0.330661 1.472430 0.049952 9 6 0 -1.652067 -1.693634 -0.662296 10 1 0 -1.712199 -2.084381 -1.686061 11 1 0 -2.519239 -2.085361 -0.122205 12 6 0 -1.652223 -0.137654 -0.662603 13 1 0 -1.712432 0.252676 -1.686522 14 1 0 -2.519473 0.254112 -0.122667 15 8 0 2.108996 -2.059034 -0.363276 16 8 0 2.108767 0.228616 -0.363724 17 6 0 2.726673 -0.915038 0.191545 18 1 0 3.787127 -0.914987 -0.088307 19 1 0 2.625183 -0.914834 1.286596 20 6 0 -0.250311 -0.245726 1.388200 21 6 0 -0.250177 -1.584474 1.388464 22 1 0 -0.184796 0.362850 2.286060 23 1 0 -0.184540 -2.192682 2.286563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589109 0.000000 3 C 1.549317 2.534432 0.000000 4 H 2.174985 3.298674 1.097056 0.000000 5 C 2.534432 1.549317 1.553802 2.212407 0.000000 6 H 3.298674 2.174985 2.212407 2.375602 1.097056 7 H 3.682562 1.093942 3.487792 4.194479 2.178153 8 H 1.093942 3.682562 2.178153 2.499743 3.487792 9 C 2.540411 1.557268 2.929065 3.316686 2.482285 10 H 3.289909 2.184630 3.301802 3.399753 2.696399 11 H 3.286549 2.178130 3.936381 4.378854 3.443838 12 C 1.557268 2.540411 2.482285 2.702594 2.929065 13 H 2.184630 3.289909 2.696399 2.450796 3.301801 14 H 2.178130 3.286549 3.443838 3.690082 3.936381 15 O 3.483139 2.491842 2.363281 3.097910 1.424971 16 O 2.491841 3.483138 1.424971 2.040222 2.363282 17 C 3.341825 3.341824 2.307389 3.103724 2.307389 18 H 4.335469 4.335468 3.159021 3.730208 3.159021 19 H 3.483784 3.483782 2.904995 3.866318 2.904994 20 C 1.511023 2.397781 2.489000 3.440524 2.876677 21 C 2.397781 1.511023 2.876677 3.875247 2.489000 22 H 2.276056 3.434674 3.336656 4.255213 3.886395 23 H 3.434674 2.276056 3.886395 4.917089 3.336656 6 7 8 9 10 6 H 0.000000 7 H 2.499744 0.000000 8 H 4.194478 4.775603 0.000000 9 C 2.702594 2.201507 3.503909 0.000000 10 H 2.450795 2.532278 4.192051 1.097449 0.000000 11 H 3.690081 2.510975 4.180597 1.094136 1.759818 12 C 3.316685 3.503909 2.201507 1.555980 2.200184 13 H 3.399751 4.192051 2.532279 2.200184 2.337057 14 H 4.378853 4.180597 2.510975 2.199388 2.926507 15 O 2.040222 2.769298 4.312067 3.790584 4.043752 16 O 3.097911 4.312067 2.769298 4.234155 4.658144 17 C 3.103724 3.881667 3.881668 4.528645 4.959471 18 H 3.730209 4.761833 4.761833 5.524544 5.844903 19 H 3.866318 3.995662 3.995664 4.764408 5.386782 20 C 3.875247 3.338076 2.179317 2.875047 3.868960 21 C 3.440524 2.179317 3.338076 2.486530 3.440948 22 H 4.917089 4.296141 2.500524 3.882630 4.909139 23 H 4.255213 2.500524 4.296141 3.331435 4.257607 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 O 4.634583 4.234155 4.658143 5.179890 0.000000 16 O 5.179890 3.790584 4.043752 4.634583 2.287651 17 C 5.384021 4.528645 4.959471 5.384022 1.413534 18 H 6.414139 5.524545 5.844902 6.414139 2.049531 19 H 5.460763 4.764409 5.386782 5.460764 2.073095 20 C 3.288406 2.486530 3.440948 2.771580 3.452837 21 C 2.771579 2.875047 3.868960 3.288407 2.976490 22 H 4.152481 3.331435 4.257607 3.356263 4.259810 23 H 3.356263 3.882630 4.909139 4.152482 3.507110 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 H 2.049531 1.096759 0.000000 19 H 2.073095 1.099744 1.800131 0.000000 20 C 2.976489 3.277560 4.350734 2.954064 0.000000 21 C 3.452835 3.277559 4.350734 2.954063 1.338748 22 H 3.507108 3.807446 4.800694 3.244594 1.086650 23 H 4.259809 3.807445 4.800693 3.244592 2.145233 21 22 23 21 C 0.000000 22 H 2.145233 0.000000 23 H 1.086650 2.555532 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 0.731375 -1.294554 0.107856 2 6 0 0.731375 1.294554 0.107858 3 6 0 -0.440414 -0.776901 -0.763538 4 1 0 -0.349280 -1.187800 -1.776646 5 6 0 -0.440414 0.776901 -0.763537 6 1 0 -0.349279 1.187802 -1.776645 7 1 0 0.712559 2.387802 0.142006 8 1 0 0.712560 -2.387802 0.142001 9 6 0 2.034370 0.777991 -0.570707 10 1 0 2.094665 1.168531 -1.594542 11 1 0 2.901514 1.169737 -0.030587 12 6 0 2.034370 -0.777989 -0.570709 13 1 0 2.094665 -1.168527 -1.594544 14 1 0 2.901515 -1.169736 -0.030590 15 8 0 -1.726693 1.143825 -0.272217 16 8 0 -1.726693 -1.143825 -0.272217 17 6 0 -2.344553 0.000000 0.282752 18 1 0 -3.404973 0.000000 0.002771 19 1 0 -2.243197 0.000000 1.377816 20 6 0 0.632218 -0.669375 1.479902 21 6 0 0.632218 0.669373 1.479903 22 1 0 0.566533 -1.277768 2.377873 23 1 0 0.566532 1.277764 2.377876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622965 1.0592403 ********************************************************************** 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 0.23840 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 -- 1.56646 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 1.95744 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 7 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 13 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 14 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 17 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 18 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 22 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 23 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 24 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 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0.00019 47 2S 0.00002 0.00010 0.00025 0.00155 0.00120 48 5 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 49 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 50 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 51 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 52 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 53 3S -0.00158 -0.00120 0.00121 -0.01053 0.02515 54 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 55 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 56 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 57 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 58 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 59 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 60 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 61 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 62 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 63 6 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 64 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 65 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 66 2S -0.00003 -0.00006 -0.00021 0.00006 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-0.034798 -0.005568 0.365725 0.627300 7 H 0.000148 0.369219 0.005480 -0.000193 -0.037270 -0.003932 8 H 0.369219 0.000148 -0.037270 -0.003932 0.005480 -0.000193 9 C -0.043914 0.327552 -0.016249 0.000491 -0.033795 0.000160 10 H 0.001133 -0.036319 0.001435 -0.000441 -0.005205 0.006535 11 H 0.001518 -0.025572 0.000220 0.000020 0.003783 -0.000230 12 C 0.327552 -0.043914 -0.033795 0.000160 -0.016249 0.000491 13 H -0.036319 0.001133 -0.005205 0.006535 0.001435 -0.000441 14 H -0.025572 0.001518 0.003783 -0.000230 0.000220 0.000020 15 O 0.000024 -0.049861 -0.036360 0.002296 0.246286 -0.041649 16 O -0.049861 0.000024 0.246286 -0.041649 -0.036360 0.002296 17 C 0.000408 0.000408 -0.059601 0.006308 -0.059601 0.006308 18 H -0.000444 -0.000444 0.003252 0.000260 0.003252 0.000260 19 H 0.002649 0.002649 0.001235 -0.000527 0.001235 -0.000527 20 C 0.360505 -0.045469 -0.026687 0.005960 -0.028431 0.000872 21 C -0.045469 0.360505 -0.028431 0.000872 -0.026687 0.005960 22 H -0.042708 0.005446 0.002309 -0.000173 0.000063 0.000019 23 H 0.005446 -0.042708 0.000063 0.000019 0.002309 -0.000173 7 8 9 10 11 12 1 C 0.000148 0.369219 -0.043914 0.001133 0.001518 0.327552 2 C 0.369219 0.000148 0.327552 -0.036319 -0.025572 -0.043914 3 C 0.005480 -0.037270 -0.016249 0.001435 0.000220 -0.033795 4 H -0.000193 -0.003932 0.000491 -0.000441 0.000020 0.000160 5 C -0.037270 0.005480 -0.033795 -0.005205 0.003783 -0.016249 6 H -0.003932 -0.000193 0.000160 0.006535 -0.000230 0.000491 7 H 0.606830 0.000001 -0.036562 -0.001858 -0.002562 0.005288 8 H 0.000001 0.606830 0.005288 -0.000157 -0.000133 -0.036562 9 C -0.036562 0.005288 5.111681 0.360620 0.367223 0.351543 10 H -0.001858 -0.000157 0.360620 0.605968 -0.036783 -0.032473 11 H -0.002562 -0.000133 0.367223 -0.036783 0.583397 -0.030269 12 C 0.005288 -0.036562 0.351543 -0.032473 -0.030269 5.111681 13 H -0.000157 -0.001858 -0.032473 -0.008683 0.004279 0.360620 14 H -0.000133 -0.002562 -0.030269 0.004279 -0.009863 0.367223 15 O 0.000432 -0.000065 0.002811 0.000069 -0.000061 0.000215 16 O -0.000065 0.000432 0.000215 0.000001 0.000001 0.002811 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 20 C 0.006232 -0.036686 -0.030771 0.000968 0.002201 -0.029883 21 C -0.036686 0.006232 -0.029883 0.005205 -0.004543 -0.030771 22 H -0.000137 -0.005661 -0.000116 0.000018 -0.000009 0.003026 23 H -0.005661 -0.000137 0.003026 -0.000170 0.000506 -0.000116 13 14 15 16 17 18 1 C -0.036319 -0.025572 0.000024 -0.049861 0.000408 -0.000444 2 C 0.001133 0.001518 -0.049861 0.000024 0.000408 -0.000444 3 C -0.005205 0.003783 -0.036360 0.246286 -0.059601 0.003252 4 H 0.006535 -0.000230 0.002296 -0.041649 0.006308 0.000260 5 C 0.001435 0.000220 0.246286 -0.036360 -0.059601 0.003252 6 H -0.000441 0.000020 -0.041649 0.002296 0.006308 0.000260 7 H -0.000157 -0.000133 0.000432 -0.000065 -0.000365 -0.000004 8 H -0.001858 -0.002562 -0.000065 0.000432 -0.000365 -0.000004 9 C -0.032473 -0.030269 0.002811 0.000215 -0.000047 0.000014 10 H -0.008683 0.004279 0.000069 0.000001 -0.000008 0.000000 11 H 0.004279 -0.009863 -0.000061 0.000001 0.000002 0.000000 12 C 0.360620 0.367223 0.000215 0.002811 -0.000047 0.000014 13 H 0.605968 -0.036783 0.000001 0.000069 -0.000008 0.000000 14 H -0.036783 0.583397 0.000001 -0.000061 0.000002 0.000000 15 O 0.000001 0.000001 8.247639 -0.048661 0.264797 -0.034085 16 O 0.000069 -0.000061 -0.048661 8.247639 0.264797 -0.034085 17 C -0.000008 0.000002 0.264797 0.264797 4.639604 0.364983 18 H 0.000000 0.000000 -0.034085 -0.034085 0.364983 0.627352 19 H -0.000003 0.000001 -0.049626 -0.049626 0.358833 -0.069858 20 C 0.005205 -0.004543 -0.000935 0.005344 0.001171 0.000368 21 C 0.000968 0.002201 0.005344 -0.000935 0.001171 0.000368 22 H -0.000170 0.000506 -0.000027 0.000132 -0.000082 -0.000003 23 H 0.000018 -0.000009 0.000132 -0.000027 -0.000082 -0.000003 19 20 21 22 23 1 C 0.002649 0.360505 -0.045469 -0.042708 0.005446 2 C 0.002649 -0.045469 0.360505 0.005446 -0.042708 3 C 0.001235 -0.026687 -0.028431 0.002309 0.000063 4 H -0.000527 0.005960 0.000872 -0.000173 0.000019 5 C 0.001235 -0.028431 -0.026687 0.000063 0.002309 6 H -0.000527 0.000872 0.005960 0.000019 -0.000173 7 H 0.000090 0.006232 -0.036686 -0.000137 -0.005661 8 H 0.000090 -0.036686 0.006232 -0.005661 -0.000137 9 C -0.000086 -0.030771 -0.029883 -0.000116 0.003026 10 H -0.000003 0.000968 0.005205 0.000018 -0.000170 11 H 0.000001 0.002201 -0.004543 -0.000009 0.000506 12 C -0.000086 -0.029883 -0.030771 0.003026 -0.000116 13 H -0.000003 0.005205 0.000968 -0.000170 0.000018 14 H 0.000001 -0.004543 0.002201 0.000506 -0.000009 15 O -0.049626 -0.000935 0.005344 -0.000027 0.000132 16 O -0.049626 0.005344 -0.000935 0.000132 -0.000027 17 C 0.358833 0.001171 0.001171 -0.000082 -0.000082 18 H -0.069858 0.000368 0.000368 -0.000003 -0.000003 19 H 0.673620 0.001422 0.001422 0.000313 0.000313 20 C 0.001422 4.941697 0.664726 0.367828 -0.047095 21 C 0.001422 0.664726 4.941697 -0.047095 0.367828 22 H 0.000313 0.367828 -0.047095 0.592201 -0.006758 23 H 0.000313 -0.047095 0.367828 -0.006758 0.592201 Mulliken charges: 1 1 C -0.147984 2 C -0.147984 3 C 0.129725 4 H 0.133402 5 C 0.129725 6 H 0.133402 7 H 0.131865 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 O -0.508717 16 O -0.508717 17 C 0.211413 18 H 0.138806 19 H 0.126466 20 C -0.113997 21 C -0.113997 22 H 0.131078 23 H 0.131078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C -0.016118 3 C 0.263127 5 C 0.263127 9 C 0.006286 12 C 0.006286 15 O -0.508717 16 O -0.508717 17 C 0.476685 20 C 0.017080 21 C 0.017080 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6095 ZZZZ= -349.6684 XXXY= 0.0000 XXXZ= -5.4139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065898902D+02 E-N=-2.515053714020D+03 KE= 4.960199763808D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613843 1.655551 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552675 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567193 35 O -0.344940 1.574090 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261941 1.612200 40 O -0.257652 2.138169 41 O -0.232181 1.732972 42 V 0.017470 1.384897 43 V 0.076171 0.907068 44 V 0.097385 1.288862 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036997 48 V 0.145294 1.227539 49 V 0.145501 1.326037 50 V 0.161939 1.279275 51 V 0.163583 1.437119 52 V 0.165199 1.462190 53 V 0.184129 1.231458 54 V 0.185445 1.244460 55 V 0.195132 1.330531 56 V 0.206792 1.720900 57 V 0.211610 1.642439 58 V 0.224738 1.678887 59 V 0.228396 1.345012 60 V 0.238405 2.262710 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908821 64 V 0.316901 2.134024 65 V 0.344927 1.940992 66 V 0.412314 2.084307 67 V 0.414580 2.306666 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336883 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488710 79 V 0.637086 2.072860 80 V 0.639006 2.727389 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258100 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417484 88 V 0.802982 2.483145 89 V 0.817738 2.356043 90 V 0.825674 2.815878 91 V 0.838850 2.570428 92 V 0.841881 2.706109 93 V 0.854249 2.520568 94 V 0.856024 2.398304 95 V 0.857284 2.699936 96 V 0.876615 2.743624 97 V 0.888611 2.396606 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697231 102 V 0.948393 2.792775 103 V 0.962358 2.762710 104 V 0.964049 2.503741 105 V 0.977223 2.597608 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604107 109 V 1.108402 2.749580 110 V 1.147202 2.600384 111 V 1.178598 2.470605 112 V 1.195584 2.769833 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421370 116 V 1.300879 2.671124 117 V 1.385274 2.960371 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618788 2.806169 124 V 1.636165 2.820494 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707863 2.953002 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038215 132 V 1.798944 3.075329 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147534 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421995 140 V 1.999322 3.447047 141 V 2.013071 3.952854 142 V 2.026601 3.614266 143 V 2.043206 3.410309 144 V 2.045762 3.629205 145 V 2.059921 3.704471 146 V 2.110503 3.472697 147 V 2.117961 3.452025 148 V 2.137189 3.626206 149 V 2.218588 3.817088 150 V 2.222344 3.630894 151 V 2.245368 3.718459 152 V 2.250939 3.954227 153 V 2.282063 3.635584 154 V 2.285166 3.656062 155 V 2.310644 3.676155 156 V 2.364173 3.797309 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454274 3.866002 161 V 2.483783 3.936186 162 V 2.494378 3.967503 163 V 2.546862 4.033793 164 V 2.589886 4.107256 165 V 2.630359 4.334965 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205268 171 V 2.743157 4.380078 172 V 2.819705 4.336331 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145815 5.105370 179 V 4.028667 10.807889 180 V 4.182260 10.211085 181 V 4.204133 10.679778 182 V 4.275298 10.184721 183 V 4.293750 10.399080 184 V 4.418462 10.691719 185 V 4.422059 10.511252 186 V 4.564749 10.565206 187 V 4.570099 10.684286 188 V 4.723817 11.154862 189 V 4.981174 11.893035 Total kinetic energy from orbitals= 4.960199763808D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|VHP115|17- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.3493 630202,0.3791742399,0.0160192315|C,-0.3491034633,-2.2099344491,0.01652 94854|C,0.8225840511,-0.1385334161,-0.8551298481|H,0.7315330196,0.2721 580226,-1.8683299377|C,0.8227394775,-1.6923352638,-0.8548241252|H,0.73 1769692,-2.1034436585,-1.8678623887|H,-0.3301827212,-3.3031730612,0.05 08934901|H,-0.3306614055,1.4724300798,0.0499524045|C,-1.6520672845,-1. 6936344038,-0.6622962411|H,-1.712198577,-2.0843810541,-1.6860614666|H, -2.5192385442,-2.0853614972,-0.1222053778|C,-1.6522231255,-0.137654493 2,-0.6626031172|H,-1.7124323129,0.2526762291,-1.68652242|H,-2.51947305 55,0.2541118996,-0.1226670983|O,2.1089959461,-2.059034249,-0.363275835 2|O,2.1087665503,0.228616381,-0.3637244264|C,2.7266731107,-0.915038187 7,0.1915447792|H,3.7871270734,-0.9149868404,-0.0883068502|H,2.62518342 77,-0.9148335071,1.2865958895|C,-0.2503109875,-0.2457257464,1.38819988 36|C,-0.2501766796,-1.5844738391,1.3884637061|H,-0.1847963637,0.362849 9053,2.2860598201|H,-0.1845400178,-2.1926823918,2.2865634424||Version= EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.089e-009|RMSF=2.639e -005|Dipole=-0.6591728,-0.0000594,0.0345914|Quadrupole=-0.7085046,-1.3 341021,2.0426067,0.0003471,1.4484843,0.0008068|PG=C01 [X(C9H12O2)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 25 minutes 31.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:01:33 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3493630202,0.3791742399,0.0160192315 C,0,-0.3491034633,-2.2099344491,0.0165294854 C,0,0.8225840511,-0.1385334161,-0.8551298481 H,0,0.7315330196,0.2721580226,-1.8683299377 C,0,0.8227394775,-1.6923352638,-0.8548241252 H,0,0.731769692,-2.1034436585,-1.8678623887 H,0,-0.3301827212,-3.3031730612,0.0508934901 H,0,-0.3306614055,1.4724300798,0.0499524045 C,0,-1.6520672845,-1.6936344038,-0.6622962411 H,0,-1.712198577,-2.0843810541,-1.6860614666 H,0,-2.5192385442,-2.0853614972,-0.1222053778 C,0,-1.6522231255,-0.1376544932,-0.6626031172 H,0,-1.7124323129,0.2526762291,-1.68652242 H,0,-2.5194730555,0.2541118996,-0.1226670983 O,0,2.1089959461,-2.059034249,-0.3632758352 O,0,2.1087665503,0.228616381,-0.3637244264 C,0,2.7266731107,-0.9150381877,0.1915447792 H,0,3.7871270734,-0.9149868404,-0.0883068502 H,0,2.6251834277,-0.9148335071,1.2865958895 C,0,-0.2503109875,-0.2457257464,1.3881998836 C,0,-0.2501766796,-1.5844738391,1.3884637061 H,0,-0.1847963637,0.3628499053,2.2860598201 H,0,-0.1845400178,-2.1926823918,2.2865634424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.511 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5538 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.425 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.425 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0968 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0997 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3387 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 109.7826 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 106.0767 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 108.8345 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 111.0691 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 112.5824 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 106.0767 calculate D2E/DX2 analytically ! ! A9 A(5,2,21) 108.8345 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 111.0691 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 112.5824 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 108.2598 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.3554 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.5189 calculate D2E/DX2 analytically ! ! A15 A(1,3,16) 113.7505 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.9964 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 107.2745 calculate D2E/DX2 analytically ! ! A18 A(5,3,16) 104.9215 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.5189 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.3554 calculate D2E/DX2 analytically ! ! A21 A(2,5,15) 113.7505 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(3,5,15) 104.9215 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 107.2745 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.5385 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 109.3727 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 109.3727 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 109.5385 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 109.224 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.8462 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.98 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A37 A(5,15,17) 108.7576 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 108.7576 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 108.0348 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 108.8078 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 110.5274 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 108.8078 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 110.5274 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 110.0783 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 114.4404 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 121.5122 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 124.0474 calculate D2E/DX2 analytically ! ! A48 A(2,21,20) 114.4404 calculate D2E/DX2 analytically ! ! A49 A(2,21,23) 121.5122 calculate D2E/DX2 analytically ! ! A50 A(20,21,23) 124.0474 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -59.0769 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 177.8495 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,16) 60.8194 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 61.0056 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -62.068 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,16) -179.098 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) 177.2901 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 54.2165 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,16) -62.8135 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 61.9709 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -59.7006 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -176.3908 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 59.5407 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.1495 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -176.3722 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 66.9376 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) -57.1265 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) 122.8248 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -179.0751 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) 0.8762 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) 57.749 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) -122.2997 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -177.8494 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 59.077 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,15) -60.8194 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 62.068 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -61.0055 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,15) 179.0981 calculate D2E/DX2 analytically ! ! D31 D(21,2,5,3) -54.2165 calculate D2E/DX2 analytically ! ! D32 D(21,2,5,6) -177.2901 calculate D2E/DX2 analytically ! ! D33 D(21,2,5,15) 62.8136 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 59.7006 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 176.3908 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -61.9709 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -59.5407 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.1495 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.7878 calculate D2E/DX2 analytically ! ! D40 D(21,2,9,10) 176.3722 calculate D2E/DX2 analytically ! ! D41 D(21,2,9,11) -66.9376 calculate D2E/DX2 analytically ! ! D42 D(21,2,9,12) 54.7007 calculate D2E/DX2 analytically ! ! D43 D(5,2,21,20) 57.1265 calculate D2E/DX2 analytically ! ! D44 D(5,2,21,23) -122.8248 calculate D2E/DX2 analytically ! ! D45 D(7,2,21,20) 179.0751 calculate D2E/DX2 analytically ! ! D46 D(7,2,21,23) -0.8762 calculate D2E/DX2 analytically ! ! D47 D(9,2,21,20) -57.749 calculate D2E/DX2 analytically ! ! D48 D(9,2,21,23) 122.2997 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 121.4959 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,15) -122.4586 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -121.496 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,15) 116.0455 calculate D2E/DX2 analytically ! ! D55 D(16,3,5,2) 122.4585 calculate D2E/DX2 analytically ! ! D56 D(16,3,5,6) -116.0456 calculate D2E/DX2 analytically ! ! D57 D(16,3,5,15) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(1,3,16,17) 106.8087 calculate D2E/DX2 analytically ! ! D59 D(4,3,16,17) -132.1246 calculate D2E/DX2 analytically ! ! D60 D(5,3,16,17) -12.863 calculate D2E/DX2 analytically ! ! D61 D(2,5,15,17) -106.8086 calculate D2E/DX2 analytically ! ! D62 D(3,5,15,17) 12.8631 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,17) 132.1247 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) 0.0 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 120.8796 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.5731 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -120.8797 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 118.5472 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.5731 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -118.5473 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,16) -21.477 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,18) -139.4507 calculate D2E/DX2 analytically ! ! D75 D(5,15,17,19) 99.5665 calculate D2E/DX2 analytically ! ! D76 D(3,16,17,15) 21.4769 calculate D2E/DX2 analytically ! ! D77 D(3,16,17,18) 139.4507 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,19) -99.5666 calculate D2E/DX2 analytically ! ! D79 D(1,20,21,2) 0.0 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,23) 179.9499 calculate D2E/DX2 analytically ! ! D81 D(22,20,21,2) -179.9499 calculate D2E/DX2 analytically ! ! D82 D(22,20,21,23) 0.0 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 -0.349363 0.379174 0.016019 2 6 0 -0.349103 -2.209934 0.016529 3 6 0 0.822584 -0.138533 -0.855130 4 1 0 0.731533 0.272158 -1.868330 5 6 0 0.822739 -1.692335 -0.854824 6 1 0 0.731770 -2.103444 -1.867862 7 1 0 -0.330183 -3.303173 0.050893 8 1 0 -0.330661 1.472430 0.049952 9 6 0 -1.652067 -1.693634 -0.662296 10 1 0 -1.712199 -2.084381 -1.686061 11 1 0 -2.519239 -2.085361 -0.122205 12 6 0 -1.652223 -0.137654 -0.662603 13 1 0 -1.712432 0.252676 -1.686522 14 1 0 -2.519473 0.254112 -0.122667 15 8 0 2.108996 -2.059034 -0.363276 16 8 0 2.108767 0.228616 -0.363724 17 6 0 2.726673 -0.915038 0.191545 18 1 0 3.787127 -0.914987 -0.088307 19 1 0 2.625183 -0.914834 1.286596 20 6 0 -0.250311 -0.245726 1.388200 21 6 0 -0.250177 -1.584474 1.388464 22 1 0 -0.184796 0.362850 2.286060 23 1 0 -0.184540 -2.192682 2.286563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589109 0.000000 3 C 1.549317 2.534432 0.000000 4 H 2.174985 3.298674 1.097056 0.000000 5 C 2.534432 1.549317 1.553802 2.212407 0.000000 6 H 3.298674 2.174985 2.212407 2.375602 1.097056 7 H 3.682562 1.093942 3.487792 4.194479 2.178153 8 H 1.093942 3.682562 2.178153 2.499743 3.487792 9 C 2.540411 1.557268 2.929065 3.316686 2.482285 10 H 3.289909 2.184630 3.301802 3.399753 2.696399 11 H 3.286549 2.178130 3.936381 4.378854 3.443838 12 C 1.557268 2.540411 2.482285 2.702594 2.929065 13 H 2.184630 3.289909 2.696399 2.450796 3.301801 14 H 2.178130 3.286549 3.443838 3.690082 3.936381 15 O 3.483139 2.491842 2.363281 3.097910 1.424971 16 O 2.491841 3.483138 1.424971 2.040222 2.363282 17 C 3.341825 3.341824 2.307389 3.103724 2.307389 18 H 4.335469 4.335468 3.159021 3.730208 3.159021 19 H 3.483784 3.483782 2.904995 3.866318 2.904994 20 C 1.511023 2.397781 2.489000 3.440524 2.876677 21 C 2.397781 1.511023 2.876677 3.875247 2.489000 22 H 2.276056 3.434674 3.336656 4.255213 3.886395 23 H 3.434674 2.276056 3.886395 4.917089 3.336656 6 7 8 9 10 6 H 0.000000 7 H 2.499744 0.000000 8 H 4.194478 4.775603 0.000000 9 C 2.702594 2.201507 3.503909 0.000000 10 H 2.450795 2.532278 4.192051 1.097449 0.000000 11 H 3.690081 2.510975 4.180597 1.094136 1.759818 12 C 3.316685 3.503909 2.201507 1.555980 2.200184 13 H 3.399751 4.192051 2.532279 2.200184 2.337057 14 H 4.378853 4.180597 2.510975 2.199388 2.926507 15 O 2.040222 2.769298 4.312067 3.790584 4.043752 16 O 3.097911 4.312067 2.769298 4.234155 4.658144 17 C 3.103724 3.881667 3.881668 4.528645 4.959471 18 H 3.730209 4.761833 4.761833 5.524544 5.844903 19 H 3.866318 3.995662 3.995664 4.764408 5.386782 20 C 3.875247 3.338076 2.179317 2.875047 3.868960 21 C 3.440524 2.179317 3.338076 2.486530 3.440948 22 H 4.917089 4.296141 2.500524 3.882630 4.909139 23 H 4.255213 2.500524 4.296141 3.331435 4.257607 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 O 4.634583 4.234155 4.658143 5.179890 0.000000 16 O 5.179890 3.790584 4.043752 4.634583 2.287651 17 C 5.384021 4.528645 4.959471 5.384022 1.413534 18 H 6.414139 5.524545 5.844902 6.414139 2.049531 19 H 5.460763 4.764409 5.386782 5.460764 2.073095 20 C 3.288406 2.486530 3.440948 2.771580 3.452837 21 C 2.771579 2.875047 3.868960 3.288407 2.976490 22 H 4.152481 3.331435 4.257607 3.356263 4.259810 23 H 3.356263 3.882630 4.909139 4.152482 3.507110 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 H 2.049531 1.096759 0.000000 19 H 2.073095 1.099744 1.800131 0.000000 20 C 2.976489 3.277560 4.350734 2.954064 0.000000 21 C 3.452835 3.277559 4.350734 2.954063 1.338748 22 H 3.507108 3.807446 4.800694 3.244594 1.086650 23 H 4.259809 3.807445 4.800693 3.244592 2.145233 21 22 23 21 C 0.000000 22 H 2.145233 0.000000 23 H 1.086650 2.555532 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 0.731375 -1.294554 0.107856 2 6 0 0.731375 1.294554 0.107858 3 6 0 -0.440414 -0.776901 -0.763538 4 1 0 -0.349280 -1.187800 -1.776646 5 6 0 -0.440414 0.776901 -0.763537 6 1 0 -0.349279 1.187802 -1.776645 7 1 0 0.712559 2.387802 0.142006 8 1 0 0.712560 -2.387802 0.142001 9 6 0 2.034370 0.777991 -0.570707 10 1 0 2.094665 1.168531 -1.594542 11 1 0 2.901514 1.169737 -0.030587 12 6 0 2.034370 -0.777989 -0.570709 13 1 0 2.094665 -1.168527 -1.594544 14 1 0 2.901515 -1.169736 -0.030590 15 8 0 -1.726693 1.143825 -0.272217 16 8 0 -1.726693 -1.143825 -0.272217 17 6 0 -2.344553 0.000000 0.282752 18 1 0 -3.404973 0.000000 0.002771 19 1 0 -2.243197 0.000000 1.377816 20 6 0 0.632218 -0.669375 1.479902 21 6 0 0.632218 0.669373 1.479903 22 1 0 0.566533 -1.277768 2.377873 23 1 0 0.566532 1.277764 2.377876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406886 1.1622965 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382099137472 -2.446353354496 0.203818322804 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.382099137472 -2.446353354496 0.203818322804 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.382099137472 -2.446353354496 0.203818322804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382099137472 -2.446353354496 0.203818322804 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382097744234 2.446353115616 0.203822684034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382097744234 2.446353115616 0.203822684034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382097744234 2.446353115616 0.203822684034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382097744234 2.446353115616 0.203822684034 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.832261092917 -1.468129270854 -1.442877084999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.832261092917 -1.468129270854 -1.442877084999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.832261092917 -1.468129270854 -1.442877084999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.832261092917 -1.468129270854 -1.442877084999 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.660043491271 -2.244616427167 -3.357374467984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.660043491271 -2.244616427167 -3.357374467984 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.832261283621 1.468130757753 -1.442875404516 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -0.832261283621 1.468130757753 -1.442875404516 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -0.832261283621 1.468130757753 -1.442875404516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.832261283621 1.468130757753 -1.442875404516 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.660041971724 2.244620260203 -3.357371651997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.660041971724 2.244620260203 -3.357371651997 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.346541366993 4.512290954531 0.268351596263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.346541366993 4.512290954531 0.268351596263 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346543809170 -4.512291321822 0.268343696014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.346543809170 -4.512291321822 0.268343696014 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844401509656 1.470189647413 -1.078480024858 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.844401509656 1.470189647413 -1.078480024858 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.844401509656 1.470189647413 -1.078480024858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844401509656 1.470189647413 -1.078480024858 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.958343143098 2.208202878929 -3.013246857759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.958343143098 2.208202878929 -3.013246857759 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483067127802 2.210482972449 -0.057801410323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.483067127802 2.210482972449 -0.057801410323 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844402072659 -1.470186323851 -1.078483077112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.844402072659 -1.470186323851 -1.078483077112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.844402072659 -1.470186323851 -1.078483077112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844402072659 -1.470186323851 -1.078483077112 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.958343355892 -2.208195451132 -3.013251499501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.958343355892 -2.208195451132 -3.013251499501 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483068349715 -2.210481151012 -0.057806605828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.483068349715 -2.210481151012 -0.057806605828 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.262977801166 2.161516613023 -0.514416438591 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.262977801166 2.161516613023 -0.514416438591 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.262977801166 2.161516613023 -0.514416438591 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.262977801166 2.161516613023 -0.514416438591 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.262976457412 -2.161516670235 -0.514416036015 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.262976457412 -2.161516670235 -0.514416036015 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.262976457412 -2.161516670235 -0.514416036015 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.262976457412 -2.161516670235 -0.514416036015 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.430562593356 -0.000000211883 0.534324154998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.430562593356 -0.000000211883 0.534324154998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.430562593356 -0.000000211883 0.534324154998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.430562593356 -0.000000211883 0.534324154998 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.434465597525 -0.000000669127 0.005236621587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.434465597525 -0.000000669127 0.005236621587 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.239027497828 -0.000000197965 2.603694287667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.239027497828 -0.000000197965 2.603694287667 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.194719512317 -1.264936118707 2.796609382019 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.194719512317 -1.264936118707 2.796609382019 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.194719512317 -1.264936118707 2.796609382019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.194719512317 -1.264936118707 2.796609382019 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.194718604717 1.264931199278 2.796611610606 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.194718604717 1.264931199278 2.796611610606 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.194718604717 1.264931199278 2.796611610606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.194718604717 1.264931199278 2.796611610606 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.070592737754 -2.414632157556 4.493529216844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 1.070592737754 -2.414632157556 4.493529216844 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.070591069582 2.414624125750 4.493533494005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.070591069582 2.414624125750 4.493533494005 0.1612777588D+00 0.1000000000D+01 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 674.9065898902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\IRC calcs\endo\E2_endo_IRDprodE_vhp115.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=164757679. 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) = -500.585709605 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. 50 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= 3.36D-13 8.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.66D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 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 0.23840 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 -- 1.56646 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 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 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4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.53916 47 2S 0.32744 48 5 C 1S 1.99261 49 2S 0.69756 50 2PX 0.60435 51 2PY 0.70764 52 2PZ 0.71347 53 3S 0.48199 54 3PX 0.13255 55 3PY 0.23491 56 3PZ 0.25930 57 4XX 0.00637 58 4YY -0.00086 59 4ZZ 0.00668 60 4XY 0.01078 61 4XZ 0.01509 62 4YZ 0.00783 63 6 H 1S 0.53916 64 2S 0.32744 65 7 H 1S 0.53453 66 2S 0.33361 67 8 H 1S 0.53453 68 2S 0.33361 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68298 73 2PZ 0.71298 74 3S 0.59657 75 3PX 0.29641 76 3PY 0.27492 77 3PZ 0.31778 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 H 1S 0.53121 85 2S 0.33292 86 11 H 1S 0.53091 87 2S 0.32221 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69711 91 2PY 0.68298 92 2PZ 0.71298 93 3S 0.59657 94 3PX 0.29641 95 3PY 0.27492 96 3PZ 0.31778 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00696 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 O 1S 1.99232 108 2S 0.89334 109 2PX 0.87749 110 2PY 0.96182 111 2PZ 1.07858 112 3S 1.01987 113 3PX 0.47568 114 3PY 0.56538 115 3PZ 0.63507 116 4XX 0.00631 117 4YY -0.00268 118 4ZZ -0.01086 119 4XY 0.00775 120 4XZ 0.00335 121 4YZ 0.00529 122 16 O 1S 1.99232 123 2S 0.89334 124 2PX 0.87749 125 2PY 0.96182 126 2PZ 1.07858 127 3S 1.01987 128 3PX 0.47568 129 3PY 0.56538 130 3PZ 0.63507 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71839 140 2PY 0.53872 141 2PZ 0.73217 142 3S 0.44131 143 3PX 0.23053 144 3PY 0.10518 145 3PZ 0.24303 146 4XX 0.01302 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02011 152 18 H 1S 0.54209 153 2S 0.31911 154 19 H 1S 0.54247 155 2S 0.33106 156 20 C 1S 1.99210 157 2S 0.70555 158 2PX 0.57244 159 2PY 0.76837 160 2PZ 0.71952 161 3S 0.52502 162 3PX 0.42257 163 3PY 0.19649 164 3PZ 0.20269 165 4XX -0.02404 166 4YY 0.00293 167 4ZZ 0.00779 168 4XY 0.00574 169 4XZ 0.00254 170 4YZ 0.01428 171 21 C 1S 1.99210 172 2S 0.70555 173 2PX 0.57244 174 2PY 0.76837 175 2PZ 0.71952 176 3S 0.52502 177 3PX 0.42257 178 3PY 0.19649 179 3PZ 0.20269 180 4XX -0.02404 181 4YY 0.00293 182 4ZZ 0.00779 183 4XY 0.00574 184 4XZ 0.00254 185 4YZ 0.01428 186 22 H 1S 0.53063 187 2S 0.33829 188 23 H 1S 0.53063 189 2S 0.33829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082383 0.008009 0.343219 -0.064674 -0.048107 0.002838 2 C 0.008009 5.082384 -0.048107 0.002838 0.343219 -0.064675 3 C 0.343219 -0.048107 4.892629 0.365725 0.331143 -0.034798 4 H -0.064674 0.002838 0.365725 0.627301 -0.034798 -0.005568 5 C -0.048107 0.343219 0.331143 -0.034798 4.892629 0.365725 6 H 0.002838 -0.064675 -0.034798 -0.005568 0.365725 0.627301 7 H 0.000148 0.369219 0.005480 -0.000193 -0.037270 -0.003932 8 H 0.369219 0.000148 -0.037270 -0.003932 0.005480 -0.000193 9 C -0.043914 0.327552 -0.016249 0.000491 -0.033794 0.000160 10 H 0.001133 -0.036319 0.001435 -0.000441 -0.005205 0.006535 11 H 0.001518 -0.025572 0.000220 0.000020 0.003783 -0.000230 12 C 0.327552 -0.043914 -0.033795 0.000160 -0.016249 0.000491 13 H -0.036319 0.001133 -0.005205 0.006535 0.001435 -0.000441 14 H -0.025572 0.001518 0.003783 -0.000230 0.000220 0.000020 15 O 0.000024 -0.049861 -0.036360 0.002296 0.246286 -0.041649 16 O -0.049861 0.000024 0.246286 -0.041649 -0.036360 0.002296 17 C 0.000408 0.000408 -0.059601 0.006308 -0.059601 0.006308 18 H -0.000444 -0.000444 0.003252 0.000260 0.003252 0.000260 19 H 0.002649 0.002649 0.001235 -0.000527 0.001235 -0.000527 20 C 0.360505 -0.045469 -0.026687 0.005960 -0.028431 0.000872 21 C -0.045469 0.360505 -0.028431 0.000872 -0.026687 0.005960 22 H -0.042708 0.005446 0.002309 -0.000173 0.000063 0.000019 23 H 0.005446 -0.042708 0.000063 0.000019 0.002309 -0.000173 7 8 9 10 11 12 1 C 0.000148 0.369219 -0.043914 0.001133 0.001518 0.327552 2 C 0.369219 0.000148 0.327552 -0.036319 -0.025572 -0.043914 3 C 0.005480 -0.037270 -0.016249 0.001435 0.000220 -0.033795 4 H -0.000193 -0.003932 0.000491 -0.000441 0.000020 0.000160 5 C -0.037270 0.005480 -0.033794 -0.005205 0.003783 -0.016249 6 H -0.003932 -0.000193 0.000160 0.006535 -0.000230 0.000491 7 H 0.606830 0.000001 -0.036562 -0.001858 -0.002562 0.005288 8 H 0.000001 0.606830 0.005288 -0.000157 -0.000133 -0.036562 9 C -0.036562 0.005288 5.111681 0.360620 0.367223 0.351543 10 H -0.001858 -0.000157 0.360620 0.605968 -0.036783 -0.032473 11 H -0.002562 -0.000133 0.367223 -0.036783 0.583397 -0.030269 12 C 0.005288 -0.036562 0.351543 -0.032473 -0.030269 5.111681 13 H -0.000157 -0.001858 -0.032473 -0.008683 0.004279 0.360620 14 H -0.000133 -0.002562 -0.030269 0.004279 -0.009863 0.367223 15 O 0.000432 -0.000065 0.002811 0.000069 -0.000061 0.000215 16 O -0.000065 0.000432 0.000215 0.000001 0.000001 0.002811 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 20 C 0.006232 -0.036686 -0.030771 0.000968 0.002201 -0.029883 21 C -0.036686 0.006232 -0.029883 0.005205 -0.004543 -0.030771 22 H -0.000137 -0.005661 -0.000116 0.000018 -0.000009 0.003026 23 H -0.005661 -0.000137 0.003026 -0.000170 0.000506 -0.000116 13 14 15 16 17 18 1 C -0.036319 -0.025572 0.000024 -0.049861 0.000408 -0.000444 2 C 0.001133 0.001518 -0.049861 0.000024 0.000408 -0.000444 3 C -0.005205 0.003783 -0.036360 0.246286 -0.059601 0.003252 4 H 0.006535 -0.000230 0.002296 -0.041649 0.006308 0.000260 5 C 0.001435 0.000220 0.246286 -0.036360 -0.059601 0.003252 6 H -0.000441 0.000020 -0.041649 0.002296 0.006308 0.000260 7 H -0.000157 -0.000133 0.000432 -0.000065 -0.000365 -0.000004 8 H -0.001858 -0.002562 -0.000065 0.000432 -0.000365 -0.000004 9 C -0.032473 -0.030269 0.002811 0.000215 -0.000047 0.000014 10 H -0.008683 0.004279 0.000069 0.000001 -0.000008 0.000000 11 H 0.004279 -0.009863 -0.000061 0.000001 0.000002 0.000000 12 C 0.360620 0.367223 0.000215 0.002811 -0.000047 0.000014 13 H 0.605968 -0.036783 0.000001 0.000069 -0.000008 0.000000 14 H -0.036783 0.583397 0.000001 -0.000061 0.000002 0.000000 15 O 0.000001 0.000001 8.247639 -0.048661 0.264797 -0.034085 16 O 0.000069 -0.000061 -0.048661 8.247639 0.264797 -0.034085 17 C -0.000008 0.000002 0.264797 0.264797 4.639603 0.364983 18 H 0.000000 0.000000 -0.034085 -0.034085 0.364983 0.627352 19 H -0.000003 0.000001 -0.049626 -0.049626 0.358833 -0.069858 20 C 0.005205 -0.004543 -0.000935 0.005344 0.001171 0.000368 21 C 0.000968 0.002201 0.005344 -0.000935 0.001171 0.000368 22 H -0.000170 0.000506 -0.000027 0.000132 -0.000082 -0.000003 23 H 0.000018 -0.000009 0.000132 -0.000027 -0.000082 -0.000003 19 20 21 22 23 1 C 0.002649 0.360505 -0.045469 -0.042708 0.005446 2 C 0.002649 -0.045469 0.360505 0.005446 -0.042708 3 C 0.001235 -0.026687 -0.028431 0.002309 0.000063 4 H -0.000527 0.005960 0.000872 -0.000173 0.000019 5 C 0.001235 -0.028431 -0.026687 0.000063 0.002309 6 H -0.000527 0.000872 0.005960 0.000019 -0.000173 7 H 0.000090 0.006232 -0.036686 -0.000137 -0.005661 8 H 0.000090 -0.036686 0.006232 -0.005661 -0.000137 9 C -0.000086 -0.030771 -0.029883 -0.000116 0.003026 10 H -0.000003 0.000968 0.005205 0.000018 -0.000170 11 H 0.000001 0.002201 -0.004543 -0.000009 0.000506 12 C -0.000086 -0.029883 -0.030771 0.003026 -0.000116 13 H -0.000003 0.005205 0.000968 -0.000170 0.000018 14 H 0.000001 -0.004543 0.002201 0.000506 -0.000009 15 O -0.049626 -0.000935 0.005344 -0.000027 0.000132 16 O -0.049626 0.005344 -0.000935 0.000132 -0.000027 17 C 0.358833 0.001171 0.001171 -0.000082 -0.000082 18 H -0.069858 0.000368 0.000368 -0.000003 -0.000003 19 H 0.673621 0.001422 0.001422 0.000313 0.000313 20 C 0.001422 4.941697 0.664726 0.367828 -0.047095 21 C 0.001422 0.664726 4.941697 -0.047095 0.367828 22 H 0.000313 0.367828 -0.047095 0.592201 -0.006758 23 H 0.000313 -0.047095 0.367828 -0.006758 0.592201 Mulliken charges: 1 1 C -0.147983 2 C -0.147983 3 C 0.129724 4 H 0.133402 5 C 0.129724 6 H 0.133402 7 H 0.131865 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 O -0.508717 16 O -0.508717 17 C 0.211413 18 H 0.138806 19 H 0.126466 20 C -0.113998 21 C -0.113998 22 H 0.131078 23 H 0.131078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C -0.016118 3 C 0.263126 5 C 0.263126 9 C 0.006286 12 C 0.006286 15 O -0.508717 16 O -0.508717 17 C 0.476685 20 C 0.017080 21 C 0.017080 APT charges: 1 1 C 0.049085 2 C 0.049085 3 C 0.434932 4 H -0.070861 5 C 0.434933 6 H -0.070861 7 H -0.043183 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 O -0.688287 16 O -0.688287 17 C 0.839484 18 H -0.079992 19 H -0.093063 20 C -0.035101 21 C -0.035101 22 H 0.011830 23 H 0.011830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005902 2 C 0.005902 3 C 0.364071 5 C 0.364071 9 C 0.008369 12 C 0.008369 15 O -0.688287 16 O -0.688287 17 C 0.666430 20 C -0.023270 21 C -0.023270 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6095 ZZZZ= -349.6684 XXXY= 0.0000 XXXZ= -5.4139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065898902D+02 E-N=-2.515053711451D+03 KE= 4.960199754763D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271089 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613843 1.655551 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455071 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552675 32 O -0.380534 1.272570 33 O -0.377141 1.418576 34 O -0.348714 1.567193 35 O -0.344940 1.574089 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261941 1.612198 40 O -0.257652 2.138170 41 O -0.232181 1.732974 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288862 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036997 48 V 0.145294 1.227539 49 V 0.145501 1.326038 50 V 0.161939 1.279275 51 V 0.163583 1.437119 52 V 0.165199 1.462191 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720899 57 V 0.211610 1.642440 58 V 0.224738 1.678887 59 V 0.228396 1.345012 60 V 0.238405 2.262711 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908821 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084302 67 V 0.414580 2.306672 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955143 71 V 0.535601 1.884536 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336883 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488710 79 V 0.637086 2.072860 80 V 0.639006 2.727389 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258100 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417484 88 V 0.802982 2.483145 89 V 0.817738 2.356043 90 V 0.825674 2.815878 91 V 0.838850 2.570428 92 V 0.841881 2.706109 93 V 0.854249 2.520568 94 V 0.856024 2.398304 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396606 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697231 102 V 0.948393 2.792775 103 V 0.962358 2.762710 104 V 0.964049 2.503742 105 V 0.977223 2.597608 106 V 1.008643 2.595916 107 V 1.070069 2.655760 108 V 1.107316 2.604107 109 V 1.108402 2.749581 110 V 1.147202 2.600384 111 V 1.178598 2.470605 112 V 1.195584 2.769833 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421370 116 V 1.300879 2.671124 117 V 1.385274 2.960371 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618788 2.806169 124 V 1.636165 2.820494 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707863 2.953002 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038215 132 V 1.798944 3.075329 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147534 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421995 140 V 1.999322 3.447047 141 V 2.013071 3.952855 142 V 2.026601 3.614266 143 V 2.043206 3.410309 144 V 2.045762 3.629205 145 V 2.059921 3.704471 146 V 2.110503 3.472697 147 V 2.117961 3.452025 148 V 2.137189 3.626206 149 V 2.218588 3.817088 150 V 2.222344 3.630894 151 V 2.245368 3.718459 152 V 2.250939 3.954227 153 V 2.282063 3.635584 154 V 2.285166 3.656061 155 V 2.310644 3.676155 156 V 2.364173 3.797309 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454274 3.866002 161 V 2.483783 3.936186 162 V 2.494378 3.967503 163 V 2.546862 4.033793 164 V 2.589886 4.107256 165 V 2.630359 4.334965 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205268 171 V 2.743157 4.380078 172 V 2.819705 4.336331 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145815 5.105370 179 V 4.028667 10.807889 180 V 4.182260 10.211085 181 V 4.204133 10.679778 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418462 10.691719 185 V 4.422059 10.511252 186 V 4.564749 10.565206 187 V 4.570099 10.684286 188 V 4.723817 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199754763D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9005 -0.0006 0.0003 0.0006 8.7639 9.6991 Low frequencies --- 82.0105 179.8707 221.6551 Diagonal vibrational polarizability: 11.8386283 3.6652791 7.4610208 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 -- 82.0103 179.8661 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1522 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 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 3 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 4 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 5 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 6 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 7 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 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 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 16 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 17 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 20 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 21 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 22 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 23 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 4 5 6 A A A Frequencies -- 223.0797 340.8098 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9133 0.1465 1.0231 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 6 0.02 0.00 -0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 3 6 0.00 0.00 -0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 4 1 -0.14 -0.01 -0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 5 6 0.00 0.00 -0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 6 1 -0.14 0.01 -0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 7 1 0.02 0.00 -0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 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 0.15 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 0.15 14 1 0.02 0.00 0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 15 8 0.10 0.02 0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 16 8 0.10 -0.02 0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 17 6 -0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 18 1 0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 19 1 -0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 20 6 -0.20 0.00 -0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 21 6 -0.20 0.00 -0.12 0.04 0.06 0.03 0.12 0.00 -0.07 22 1 -0.44 0.00 -0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 23 1 -0.44 0.00 -0.14 0.09 0.03 0.05 0.37 0.00 -0.05 7 8 9 A A A Frequencies -- 408.3574 482.8103 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 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 3 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 4 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 5 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 6 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 7 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 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 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 16 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 17 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 20 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 21 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 22 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 23 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 10 11 12 A A A Frequencies -- 641.3402 652.8395 733.9168 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7852 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 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 3 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 4 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 5 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 6 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 7 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 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 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 16 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 17 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 19 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 20 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 21 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 22 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 23 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 13 14 15 A A A Frequencies -- 744.3318 791.6772 812.5843 Red. masses -- 7.1262 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8498 4.4204 6.3662 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 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 3 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 4 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 5 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 6 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 7 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 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 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 16 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 17 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 18 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 20 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 21 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 22 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 23 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 16 17 18 A A A Frequencies -- 834.7065 859.3930 865.8226 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 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 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 3 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 4 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 5 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 6 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 7 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 8 1 0.08 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 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 16 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 17 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 18 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 20 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 21 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 22 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 23 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 19 20 21 A A A Frequencies -- 916.2198 959.8030 971.3719 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2341 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 6 0.10 -0.06 0.03 -0.02 -0.11 0.13 -0.02 0.00 0.01 3 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 -0.01 4 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 0.02 -0.02 5 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 0.01 6 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 0.02 0.02 7 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 -0.06 0.00 0.04 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 8 -0.02 0.06 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 16 8 0.02 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 17 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 20 6 0.01 0.02 0.01 0.01 0.04 -0.15 0.11 0.00 0.03 21 6 -0.01 0.02 -0.01 0.01 -0.04 -0.15 -0.11 0.00 -0.03 22 1 -0.08 0.08 0.05 0.00 0.04 -0.17 -0.69 0.04 0.00 23 1 0.08 0.08 -0.05 0.00 -0.04 -0.17 0.69 0.04 0.00 22 23 24 A A A Frequencies -- 997.5409 999.6182 1003.2428 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1182 9.9741 3.6458 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 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 3 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 4 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 5 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 6 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 7 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 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 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 16 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 17 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 18 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 19 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 20 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 21 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 22 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 23 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 25 26 27 A A A Frequencies -- 1035.0224 1050.6228 1055.8834 Red. masses -- 3.8594 2.7359 2.4468 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7099 7.1385 8.9904 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 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 3 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 4 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 5 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 6 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 7 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -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 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 16 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 17 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 20 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 21 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 22 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 23 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 28 29 30 A A A Frequencies -- 1108.6953 1114.8394 1140.4470 Red. masses -- 6.9746 1.7386 2.7905 Frc consts -- 5.0512 1.2732 2.1383 IR Inten -- 18.0135 0.1838 165.7678 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 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 3 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 4 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 5 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 6 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 7 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 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 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 16 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 17 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 18 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 19 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 20 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 21 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 22 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 23 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8837 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5708 14.4130 112.9323 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 6 0.00 -0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.08 -0.02 0.04 4 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 0.03 -0.36 0.18 5 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 0.02 0.04 6 1 0.05 0.15 0.07 -0.02 0.18 0.09 0.03 0.36 0.18 7 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 -0.30 0.01 -0.17 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 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 0.09 0.01 -0.03 16 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 0.09 -0.01 -0.03 17 6 0.00 0.00 0.02 0.12 0.00 0.06 -0.13 0.00 0.00 18 1 0.02 0.00 -0.04 0.27 0.00 -0.45 -0.22 0.00 0.32 19 1 -0.05 0.00 0.02 -0.41 0.00 0.12 0.27 0.00 -0.06 20 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 21 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 22 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 0.03 -0.10 -0.05 23 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 0.03 0.10 -0.05 34 35 36 A A A Frequencies -- 1212.2291 1223.0174 1262.4154 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 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 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 4 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 6 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 7 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 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 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 16 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 17 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 19 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 20 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 23 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 1271.8328 1284.1740 1326.5227 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 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 4 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 5 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 6 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 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 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 16 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 20 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 21 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 22 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 23 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 40 41 42 A A A Frequencies -- 1344.2445 1357.9275 1359.2484 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 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 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 3 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 4 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 5 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 6 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 7 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 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 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 16 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 20 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 21 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 22 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 23 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 43 44 45 A A A Frequencies -- 1369.1221 1377.1700 1416.8259 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 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 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 4 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 5 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 6 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 7 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 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 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 16 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 19 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 20 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 21 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 22 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 23 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 46 47 48 A A A Frequencies -- 1429.9324 1457.1106 1517.7670 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 6 -0.01 -0.04 0.09 0.01 0.00 -0.01 0.01 0.01 -0.01 3 6 -0.04 0.04 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 4 1 0.35 -0.18 0.10 -0.21 -0.08 0.01 -0.04 0.01 -0.01 5 6 0.04 0.04 0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 6 1 -0.35 -0.18 -0.10 0.21 -0.08 -0.01 0.04 0.01 0.01 7 1 0.00 -0.04 -0.23 -0.04 0.00 -0.01 -0.01 0.01 0.01 8 1 0.00 -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 8 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 16 8 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 19 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 20 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 23 1 -0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 49 50 51 A A A Frequencies -- 1536.8570 1580.6858 1693.7288 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5878 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 4 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 6 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 7 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 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 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 19 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 20 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 52 53 54 A A A Frequencies -- 3017.0866 3042.4319 3046.0053 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7853 1.1455 32.8102 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 4 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 5 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 6 1 0.00 0.01 -0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3055.9074 3061.7909 3075.8328 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0185 102.5456 88.4862 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 4 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 5 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 6 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 7 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 8 1 0.00 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 18 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 19 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3093.4935 3098.4098 3100.0051 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4457 68.4002 10.5899 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 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 7 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 8 1 0.00 0.30 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -0.04 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 23 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 61 62 63 A A A Frequencies -- 3113.2512 3185.5506 3207.6969 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 -0.09 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 -0.04 0.05 21 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.04 0.05 22 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 0.04 0.40 -0.58 23 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 0.04 -0.40 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378521552.737321703.80709 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (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 1691.96 1720.61 1744.13 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 2183.73 2211.19 2274.25 2436.89 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 0.150367D-76 -76.822847 -176.891141 Total V=0 0.147907D+16 15.169990 34.930192 Vib (Bot) 0.372520D-90 -90.428851 -208.220123 Vib (Bot) 1 0.251040D+01 0.399743 0.920443 Vib (Bot) 2 0.111672D+01 0.047944 0.110396 Vib (Bot) 3 0.891775D+00 -0.049745 -0.114541 Vib (Bot) 4 0.885544D+00 -0.052790 -0.121553 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366426D+02 1.563986 3.601210 Vib (V=0) 1 0.305971D+01 0.485680 1.118320 Vib (V=0) 2 0.172355D+01 0.236423 0.544383 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 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 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002386 0.000023925 -0.000057381 2 6 0.000002377 -0.000023954 -0.000057394 3 6 -0.000054375 -0.000080580 -0.000014137 4 1 -0.000007940 -0.000006578 0.000004843 5 6 -0.000054391 0.000080574 -0.000014184 6 1 -0.000007938 0.000006584 0.000004835 7 1 0.000002291 0.000014728 0.000005208 8 1 0.000002291 -0.000014729 0.000005211 9 6 -0.000011489 -0.000031215 0.000010947 10 1 0.000003085 0.000002542 0.000004370 11 1 0.000009506 0.000003081 -0.000003353 12 6 -0.000011501 0.000031212 0.000010929 13 1 0.000003086 -0.000002539 0.000004372 14 1 0.000009508 -0.000003081 -0.000003353 15 8 0.000044506 0.000011977 0.000043196 16 8 0.000044525 -0.000011978 0.000043173 17 6 -0.000005910 0.000000007 -0.000061312 18 1 0.000015310 0.000000010 0.000024344 19 1 0.000010385 -0.000000005 -0.000002532 20 6 0.000000976 -0.000042532 0.000020850 21 6 0.000000971 0.000042555 0.000020840 22 1 0.000001169 0.000010584 0.000005260 23 1 0.000001171 -0.000010590 0.000005269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080580 RMS 0.000026385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065110 RMS 0.000011319 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= 64.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014947 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 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R2 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R6 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R9 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R10 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R11 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R12 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R13 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R14 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 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 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R22 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R23 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R24 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R25 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 A1 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A2 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A3 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A4 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A5 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A11 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A14 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A15 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A16 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A17 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A18 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A24 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A25 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A28 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A31 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A32 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A33 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A34 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A35 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A36 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A37 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A38 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A39 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A40 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A41 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A42 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A43 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A44 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A45 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A46 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A47 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A48 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A49 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A50 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 D1 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D2 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D3 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D4 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D5 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D6 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D7 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D8 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D9 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D10 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D11 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D12 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D13 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D14 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D15 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D16 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D17 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D18 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D19 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D20 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D21 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D22 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D23 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D24 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D25 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D26 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D27 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D28 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D29 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D30 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D31 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D32 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D33 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D34 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D35 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D36 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D37 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D38 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D39 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D40 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D41 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D42 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D43 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D44 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D47 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D48 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D51 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D52 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D55 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D56 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D59 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D60 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D61 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D62 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D63 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D66 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D67 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D70 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D71 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D74 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 D75 1.73776 0.00000 0.00000 0.00062 0.00062 1.73839 D76 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D77 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D78 -1.73776 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D81 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.860807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,20) 1.511 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(2,21) 1.511 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5538 -DE/DX = -0.0001 ! ! R11 R(3,16) 1.425 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,15) 1.425 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(9,12) 1.556 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4135 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0968 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0997 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3387 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0867 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0867 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.7826 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0767 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.8345 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.0691 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.5824 -DE/DX = 0.0 ! ! A6 A(12,1,20) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0767 -DE/DX = 0.0 ! ! A9 A(5,2,21) 108.8345 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0691 -DE/DX = 0.0 ! ! A11 A(7,2,21) 112.5824 -DE/DX = 0.0 ! ! A12 A(9,2,21) 108.2598 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3554 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5189 -DE/DX = 0.0 ! ! A15 A(1,3,16) 113.7505 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.9964 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.2745 -DE/DX = 0.0 ! ! A18 A(5,3,16) 104.9215 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5189 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.3554 -DE/DX = 0.0 ! ! A21 A(2,5,15) 113.7505 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9964 -DE/DX = 0.0 ! ! A23 A(3,5,15) 104.9215 -DE/DX = 0.0 ! ! A24 A(6,5,15) 107.2745 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5385 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.2239 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3727 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3727 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.5385 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.224 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.98 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A37 A(5,15,17) 108.7576 -DE/DX = 0.0 ! ! A38 A(3,16,17) 108.7576 -DE/DX = 0.0 ! ! A39 A(15,17,16) 108.0348 -DE/DX = 0.0 ! ! A40 A(15,17,18) 108.8078 -DE/DX = 0.0 ! ! A41 A(15,17,19) 110.5274 -DE/DX = 0.0 ! ! A42 A(16,17,18) 108.8078 -DE/DX = 0.0 ! ! A43 A(16,17,19) 110.5274 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.0783 -DE/DX = 0.0 ! ! A45 A(1,20,21) 114.4404 -DE/DX = 0.0 ! ! A46 A(1,20,22) 121.5122 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0474 -DE/DX = 0.0 ! ! A48 A(2,21,20) 114.4404 -DE/DX = 0.0 ! ! A49 A(2,21,23) 121.5122 -DE/DX = 0.0 ! ! A50 A(20,21,23) 124.0474 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.0769 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8495 -DE/DX = 0.0 ! ! D3 D(8,1,3,16) 60.8194 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.0056 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.068 -DE/DX = 0.0 ! ! D6 D(12,1,3,16) -179.098 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 177.2901 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.2165 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) -62.8135 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.9709 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.7006 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3908 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7878 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5407 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1495 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -54.7007 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.3722 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 66.9376 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) -57.1265 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) 122.8248 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -179.0751 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 0.8762 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) 57.749 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) -122.2997 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8494 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.077 -DE/DX = 0.0 ! ! D27 D(7,2,5,15) -60.8194 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.068 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.0055 -DE/DX = 0.0 ! ! D30 D(9,2,5,15) 179.0981 -DE/DX = 0.0 ! ! D31 D(21,2,5,3) -54.2165 -DE/DX = 0.0 ! ! D32 D(21,2,5,6) -177.2901 -DE/DX = 0.0 ! ! D33 D(21,2,5,15) 62.8136 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 59.7006 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3908 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9709 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.5407 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1495 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7878 -DE/DX = 0.0 ! ! D40 D(21,2,9,10) 176.3722 -DE/DX = 0.0 ! ! D41 D(21,2,9,11) -66.9376 -DE/DX = 0.0 ! ! D42 D(21,2,9,12) 54.7007 -DE/DX = 0.0 ! ! D43 D(5,2,21,20) 57.1265 -DE/DX = 0.0 ! ! D44 D(5,2,21,23) -122.8248 -DE/DX = 0.0 ! ! D45 D(7,2,21,20) 179.0751 -DE/DX = 0.0 ! ! D46 D(7,2,21,23) -0.8762 -DE/DX = 0.0 ! ! D47 D(9,2,21,20) -57.749 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) 122.2997 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.4959 -DE/DX = 0.0 ! ! D51 D(1,3,5,15) -122.4586 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.496 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D54 D(4,3,5,15) 116.0455 -DE/DX = 0.0 ! ! D55 D(16,3,5,2) 122.4585 -DE/DX = 0.0 ! ! D56 D(16,3,5,6) -116.0456 -DE/DX = 0.0 ! ! D57 D(16,3,5,15) -0.0001 -DE/DX = 0.0 ! ! D58 D(1,3,16,17) 106.8087 -DE/DX = 0.0 ! ! D59 D(4,3,16,17) -132.1246 -DE/DX = 0.0 ! ! D60 D(5,3,16,17) -12.863 -DE/DX = 0.0 ! ! D61 D(2,5,15,17) -106.8086 -DE/DX = 0.0 ! ! D62 D(3,5,15,17) 12.8631 -DE/DX = 0.0 ! ! D63 D(6,5,15,17) 132.1247 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) 0.0 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.8796 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5731 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8797 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5472 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5731 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5473 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D73 D(5,15,17,16) -21.477 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) -139.4507 -DE/DX = 0.0 ! ! D75 D(5,15,17,19) 99.5665 -DE/DX = 0.0 ! ! D76 D(3,16,17,15) 21.4769 -DE/DX = 0.0 ! ! D77 D(3,16,17,18) 139.4507 -DE/DX = 0.0 ! ! D78 D(3,16,17,19) -99.5666 -DE/DX = 0.0 ! ! D79 D(1,20,21,2) 0.0 -DE/DX = 0.0 ! ! D80 D(1,20,21,23) 179.9499 -DE/DX = 0.0 ! ! D81 D(22,20,21,2) -179.9499 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 44 minutes 19.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:45:52 2017.