Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5032. 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 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo-correct-lu l-other is exo\B3-opt-products.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72392 1.30238 0.09896 C 0.6003 0.67069 1.4697 C 0.60029 -0.67068 1.46971 C 0.72391 -1.30238 0.09897 H 0.70694 2.40844 0.14462 H 0.52212 1.30959 2.33467 H 0.52212 -1.30957 2.33468 H 0.70693 -2.40844 0.14464 C 2.04029 0.77326 -0.53634 H 2.90164 1.15586 0.03943 H 2.1566 1.16539 -1.56042 C 2.04029 -0.77327 -0.53633 H 2.90163 -1.15586 0.03945 H 2.15661 -1.16541 -1.56041 C -2.32542 0. 0.33502 C -0.42768 -0.77934 -0.80262 C -0.42768 0.77933 -0.80262 H -2.10707 0. 1.41223 H -0.40479 -1.23377 -1.81082 H -0.4048 1.23376 -1.81083 H -3.38831 0. 0.05845 O -1.72243 1.15208 -0.28327 O -1.72243 -1.15208 -0.28327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,5) 1.1071 estimate D2E/DX2 ! ! R3 R(1,9) 1.5545 estimate D2E/DX2 ! ! R4 R(1,17) 1.5533 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,6) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.0782 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,12) 1.5545 estimate D2E/DX2 ! ! R11 R(4,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1044 estimate D2E/DX2 ! ! R13 R(9,11) 1.1027 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1044 estimate D2E/DX2 ! ! R16 R(12,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4398 estimate D2E/DX2 ! ! R20 R(15,23) 1.4398 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.2189 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.2822 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.9301 estimate D2E/DX2 ! ! A4 A(5,1,9) 111.7092 estimate D2E/DX2 ! ! A5 A(5,1,17) 110.4249 estimate D2E/DX2 ! ! A6 A(9,1,17) 106.0218 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A8 A(1,2,6) 119.0068 estimate D2E/DX2 ! ! A9 A(3,2,6) 126.3393 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.6539 estimate D2E/DX2 ! ! A11 A(2,3,7) 126.3393 estimate D2E/DX2 ! ! A12 A(4,3,7) 119.0067 estimate D2E/DX2 ! ! A13 A(3,4,8) 112.2189 estimate D2E/DX2 ! ! A14 A(3,4,12) 107.2821 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.9302 estimate D2E/DX2 ! ! A16 A(8,4,12) 111.7093 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.4249 estimate D2E/DX2 ! ! A18 A(12,4,16) 106.0218 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.236 estimate D2E/DX2 ! ! A20 A(1,9,11) 110.3541 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.9 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1818 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.268 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8302 estimate D2E/DX2 ! ! A25 A(4,12,9) 109.9 estimate D2E/DX2 ! ! A26 A(4,12,13) 109.236 estimate D2E/DX2 ! ! A27 A(4,12,14) 110.3541 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.268 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8302 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1817 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0435 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.734 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7341 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2871 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2871 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.287 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6782 estimate D2E/DX2 ! ! A38 A(4,16,19) 112.048 estimate D2E/DX2 ! ! A39 A(4,16,23) 111.6599 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2569 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9597 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9063 estimate D2E/DX2 ! ! A43 A(1,17,16) 109.6782 estimate D2E/DX2 ! ! A44 A(1,17,20) 112.0482 estimate D2E/DX2 ! ! A45 A(1,17,22) 111.6598 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2568 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9597 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9063 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8693 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8693 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.2837 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.706 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -57.6544 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 122.3559 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 56.6941 estimate D2E/DX2 ! ! D6 D(17,1,2,6) -123.2956 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -66.3544 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 177.2687 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 54.7441 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 57.0214 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -59.3555 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 178.1199 estimate D2E/DX2 ! ! D13 D(17,1,9,10) 177.3613 estimate D2E/DX2 ! ! D14 D(17,1,9,11) 60.9844 estimate D2E/DX2 ! ! D15 D(17,1,9,12) -61.5402 estimate D2E/DX2 ! ! D16 D(2,1,17,16) -53.7728 estimate D2E/DX2 ! ! D17 D(2,1,17,20) 178.2336 estimate D2E/DX2 ! ! D18 D(2,1,17,22) 62.14 estimate D2E/DX2 ! ! D19 D(5,1,17,16) -177.4356 estimate D2E/DX2 ! ! D20 D(5,1,17,20) 54.5708 estimate D2E/DX2 ! ! D21 D(5,1,17,22) -61.5228 estimate D2E/DX2 ! ! D22 D(9,1,17,16) 61.3932 estimate D2E/DX2 ! ! D23 D(9,1,17,20) -66.6004 estimate D2E/DX2 ! ! D24 D(9,1,17,22) 177.306 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -179.9889 estimate D2E/DX2 ! ! D27 D(6,2,3,4) 179.9888 estimate D2E/DX2 ! ! D28 D(6,2,3,7) -0.0001 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -179.2836 estimate D2E/DX2 ! ! D30 D(2,3,4,12) 57.6544 estimate D2E/DX2 ! ! D31 D(2,3,4,16) -56.694 estimate D2E/DX2 ! ! D32 D(7,3,4,8) 0.7061 estimate D2E/DX2 ! ! D33 D(7,3,4,12) -122.3558 estimate D2E/DX2 ! ! D34 D(7,3,4,16) 123.2957 estimate D2E/DX2 ! ! D35 D(3,4,12,9) -54.7445 estimate D2E/DX2 ! ! D36 D(3,4,12,13) 66.354 estimate D2E/DX2 ! ! D37 D(3,4,12,14) -177.2691 estimate D2E/DX2 ! ! D38 D(8,4,12,9) -178.1202 estimate D2E/DX2 ! ! D39 D(8,4,12,13) -57.0217 estimate D2E/DX2 ! ! D40 D(8,4,12,14) 59.3551 estimate D2E/DX2 ! ! D41 D(16,4,12,9) 61.5399 estimate D2E/DX2 ! ! D42 D(16,4,12,13) -177.3616 estimate D2E/DX2 ! ! D43 D(16,4,12,14) -60.9848 estimate D2E/DX2 ! ! D44 D(3,4,16,17) 53.7724 estimate D2E/DX2 ! ! D45 D(3,4,16,19) -178.234 estimate D2E/DX2 ! ! D46 D(3,4,16,23) -62.1404 estimate D2E/DX2 ! ! D47 D(8,4,16,17) 177.4352 estimate D2E/DX2 ! ! D48 D(8,4,16,19) -54.5713 estimate D2E/DX2 ! ! D49 D(8,4,16,23) 61.5224 estimate D2E/DX2 ! ! D50 D(12,4,16,17) -61.3934 estimate D2E/DX2 ! ! D51 D(12,4,16,19) 66.6001 estimate D2E/DX2 ! ! D52 D(12,4,16,23) -177.3063 estimate D2E/DX2 ! ! D53 D(1,9,12,4) 0.0002 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -120.4763 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 122.2429 estimate D2E/DX2 ! ! D56 D(10,9,12,4) 120.4768 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0003 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.2806 estimate D2E/DX2 ! ! D59 D(11,9,12,4) -122.2423 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.2812 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0004 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.1966 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.9224 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.3929 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.1962 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.9226 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.3932 estimate D2E/DX2 ! ! D68 D(4,16,17,1) 0.0002 estimate D2E/DX2 ! ! D69 D(4,16,17,20) 126.7573 estimate D2E/DX2 ! ! D70 D(4,16,17,22) -120.0854 estimate D2E/DX2 ! ! D71 D(19,16,17,1) -126.7567 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0004 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1577 estimate D2E/DX2 ! ! D74 D(23,16,17,1) 120.086 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1569 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0004 estimate D2E/DX2 ! ! D77 D(4,16,23,15) 103.9028 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8574 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.138 estimate D2E/DX2 ! ! D80 D(1,17,22,15) -103.9034 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8568 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.1374 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 0.723917 1.302375 0.098957 2 6 0 0.600295 0.670693 1.469700 3 6 0 0.600293 -0.670680 1.469706 4 6 0 0.723913 -1.302375 0.098968 5 1 0 0.706936 2.408439 0.144616 6 1 0 0.522118 1.309592 2.334672 7 1 0 0.522115 -1.309571 2.334683 8 1 0 0.706927 -2.408437 0.144637 9 6 0 2.040288 0.773258 -0.536340 10 1 0 2.901635 1.155856 0.039426 11 1 0 2.156603 1.165386 -1.560424 12 6 0 2.040287 -0.773267 -0.536330 13 1 0 2.901631 -1.155858 0.039445 14 1 0 2.156608 -1.165409 -1.560408 15 6 0 -2.325420 0.000000 0.335015 16 6 0 -0.427682 -0.779338 -0.802619 17 6 0 -0.427682 0.779334 -0.802623 18 1 0 -2.107073 0.000000 1.412231 19 1 0 -0.404793 -1.233766 -1.810823 20 1 0 -0.404800 1.233757 -1.810831 21 1 0 -3.388312 0.000002 0.058447 22 8 0 -1.722426 1.152080 -0.283265 23 8 0 -1.722430 -1.152080 -0.283268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 C 2.405656 1.341373 0.000000 4 C 2.604750 2.405657 1.514346 0.000000 5 H 1.107136 2.187917 3.353835 3.711134 0.000000 6 H 2.244815 1.078184 2.162349 3.444048 2.457228 7 H 3.444047 2.162349 1.078183 2.244815 4.319045 8 H 3.711132 3.353834 2.187916 1.107135 4.816876 9 C 1.554477 2.471497 2.860553 2.538644 2.217058 10 H 2.183453 2.752677 3.267738 3.284649 2.529176 11 H 2.196566 3.442160 3.869745 3.300913 2.560054 12 C 2.538643 2.860551 2.471495 1.554477 3.516357 13 H 3.284644 3.267731 2.752672 2.183453 4.187118 14 H 3.300917 3.869746 3.442160 2.196566 4.216758 15 C 3.324208 3.208917 3.208914 3.324204 3.877114 16 C 2.544120 2.884919 2.496397 1.553254 3.513764 17 C 1.553254 2.496396 2.884918 2.544121 2.199682 18 H 3.381623 2.789798 2.789793 3.381615 3.914853 19 H 3.369459 3.924156 3.476943 2.219456 4.280811 20 H 2.219460 3.476944 3.924158 3.369464 2.537638 21 H 4.313727 4.283742 4.283741 4.313725 4.751742 22 O 2.480580 2.949517 3.433713 3.486406 2.768270 23 O 3.486411 3.433722 2.949526 2.480582 4.331535 6 7 8 9 10 6 H 0.000000 7 H 2.619163 0.000000 8 H 4.319045 2.457227 0.000000 9 C 3.291687 3.858212 3.516357 0.000000 10 H 3.309666 4.124155 4.187123 1.104448 0.000000 11 H 4.226595 4.895796 4.216753 1.102743 1.764847 12 C 3.858211 3.291684 2.217058 1.546525 2.189733 13 H 4.124148 3.309659 2.529179 2.189733 2.311714 14 H 4.895798 4.226592 2.560053 2.195604 2.915957 15 C 3.717813 3.717809 3.877105 4.518473 5.361481 16 C 3.886945 3.320531 2.199681 2.927855 3.941874 17 C 3.320529 3.886943 3.513762 2.482301 3.454731 18 H 3.078729 3.078721 3.914838 4.647092 5.320503 19 H 4.951057 4.248544 2.537636 3.410407 4.479529 20 H 4.248544 4.951058 4.280814 2.795504 3.789727 21 H 4.710381 4.710379 4.751735 5.515559 6.395295 22 O 3.452011 4.236902 4.331528 3.790194 4.635308 23 O 4.236913 3.452022 2.768269 4.234267 5.178096 11 12 13 14 15 11 H 0.000000 12 C 2.195603 0.000000 13 H 2.915960 1.104448 0.000000 14 H 2.330795 1.102743 1.764846 0.000000 15 C 5.003933 4.518471 5.361477 5.003937 0.000000 16 C 3.321859 2.482301 3.454731 2.720634 2.345845 17 C 2.720630 2.927858 3.941874 3.321870 2.345846 18 H 5.326700 4.647088 5.320495 5.326700 1.099122 19 H 3.518434 2.795498 3.789723 2.574520 3.132987 20 H 2.574522 3.410418 4.479539 3.518454 3.132985 21 H 5.892788 5.515559 6.395292 5.892793 1.098285 22 O 4.083893 4.234266 5.178091 4.695610 1.439847 23 O 4.695601 3.790195 4.635310 4.083895 1.439847 16 17 18 19 20 16 C 0.000000 17 C 1.558672 0.000000 18 H 2.886743 2.886745 0.000000 19 H 1.106121 2.251569 3.848118 0.000000 20 H 2.251570 1.106123 3.848119 2.467523 0.000000 21 H 3.180273 3.180272 1.863949 3.730649 3.730643 22 O 2.382534 1.443965 2.085653 3.124396 2.018977 23 O 1.443965 2.382533 2.085655 2.018976 3.124390 21 22 23 21 H 0.000000 22 O 2.054076 0.000000 23 O 2.054075 2.304160 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 -0.723917 -1.302375 0.098957 2 6 0 -0.600295 -0.670693 1.469700 3 6 0 -0.600293 0.670680 1.469706 4 6 0 -0.723913 1.302375 0.098968 5 1 0 -0.706936 -2.408439 0.144616 6 1 0 -0.522118 -1.309592 2.334672 7 1 0 -0.522115 1.309571 2.334683 8 1 0 -0.706927 2.408437 0.144637 9 6 0 -2.040288 -0.773258 -0.536340 10 1 0 -2.901635 -1.155856 0.039426 11 1 0 -2.156603 -1.165386 -1.560424 12 6 0 -2.040287 0.773267 -0.536330 13 1 0 -2.901631 1.155858 0.039445 14 1 0 -2.156608 1.165409 -1.560408 15 6 0 2.325420 0.000000 0.335015 16 6 0 0.427682 0.779338 -0.802619 17 6 0 0.427682 -0.779334 -0.802623 18 1 0 2.107073 0.000000 1.412231 19 1 0 0.404793 1.233766 -1.810823 20 1 0 0.404800 -1.233757 -1.810831 21 1 0 3.388312 -0.000002 0.058447 22 8 0 1.722426 -1.152080 -0.283265 23 8 0 1.722430 1.152080 -0.283268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270303 1.1691548 1.0616829 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.368004785218 -2.461132315676 0.187001375432 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 -1.368004785218 -2.461132315676 0.187001375432 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 -1.368004785218 -2.461132315676 0.187001375432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.368004785218 -2.461132315676 0.187001375432 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134393092588 -1.267426326463 2.777330244002 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 -1.134393092588 -1.267426326463 2.777330244002 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 -1.134393092588 -1.267426326463 2.777330244002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134393092588 -1.267426326463 2.777330244002 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.134389379749 1.267401285584 2.777341582359 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 -1.134389379749 1.267401285584 2.777341582359 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 -1.134389379749 1.267401285584 2.777341582359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.134389379749 1.267401285584 2.777341582359 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.367997355667 2.461131828958 0.187022162420 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 C4 Shell 14 SP 3 bf 47 - 50 -1.367997355667 2.461131828958 0.187022162420 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 C4 Shell 15 SP 1 bf 51 - 54 -1.367997355667 2.461131828958 0.187022162420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.367997355667 2.461131828958 0.187022162420 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.335915290828 -4.551290360277 0.273284380934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.335915290828 -4.551290360277 0.273284380934 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.986659940970 -2.474770459156 4.411890436617 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 -0.986659940970 -2.474770459156 4.411890436617 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.986654401860 2.474730308232 4.411911223604 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 -0.986654401860 2.474730308232 4.411911223604 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.335898522501 4.551286095793 0.273324065182 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 -1.335898522501 4.551286095793 0.273324065182 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.855585490767 -1.461246158794 -1.013535967612 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 -3.855585490767 -1.461246158794 -1.013535967612 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 -3.855585490767 -1.461246158794 -1.013535967612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.855585490767 -1.461246158794 -1.013535967612 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -5.483295407150 -2.184251640558 0.074504089015 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 -5.483295407150 -2.184251640558 0.074504089015 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -4.075388966440 -2.202260693606 -2.948774264682 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 -4.075388966440 -2.202260693606 -2.948774264682 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.855583677842 1.461262548867 -1.013517070350 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 -3.855583677842 1.461262548867 -1.013517070350 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 -3.855583677842 1.461262548867 -1.013517070350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.855583677842 1.461262548867 -1.013517070350 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483287963046 2.184254717000 0.074539993812 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 -5.483287963046 2.184254717000 0.074539993812 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.075398530820 2.202303528293 -2.948744029064 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 -4.075398530820 2.202303528293 -2.948744029064 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394406966980 -0.000000091927 0.633086346909 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 C15 Shell 42 SP 3 bf 108 - 111 4.394406966980 -0.000000091927 0.633086346909 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 C15 Shell 43 SP 1 bf 112 - 115 4.394406966980 -0.000000091927 0.633086346909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394406966980 -0.000000091927 0.633086346909 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808201836308 1.472735198781 -1.516730352550 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 C16 Shell 46 SP 3 bf 123 - 126 0.808201836308 1.472735198781 -1.516730352550 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 C16 Shell 47 SP 1 bf 127 - 130 0.808201836308 1.472735198781 -1.516730352550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808201836308 1.472735198781 -1.516730352550 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808201913712 -1.472728012216 -1.516737911455 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 0.808201913712 -1.472728012216 -1.516737911455 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 0.808201913712 -1.472728012216 -1.516737911455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808201913712 -1.472728012216 -1.516737911455 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.981790935043 -0.000000102771 2.668729572871 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 3.981790935043 -0.000000102771 2.668729572871 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.764947872285 2.331479664759 -3.421959798630 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 0.764947872285 2.331479664759 -3.421959798630 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.764961222907 -2.331463031837 -3.421974916439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.764961222907 -2.331463031837 -3.421974916439 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.402981755816 -0.000003818596 0.110448569789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.402981755816 -0.000003818596 0.110448569789 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.254913504420 -2.177115805047 -0.535293526532 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 O22 Shell 62 SP 3 bf 161 - 164 3.254913504420 -2.177115805047 -0.535293526532 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 O22 Shell 63 SP 1 bf 165 - 168 3.254913504420 -2.177115805047 -0.535293526532 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.254913504420 -2.177115805047 -0.535293526532 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.254920948899 2.177115561303 -0.535299195710 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 O23 Shell 66 SP 3 bf 176 - 179 3.254920948899 2.177115561303 -0.535299195710 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 O23 Shell 67 SP 1 bf 180 - 183 3.254920948899 2.177115561303 -0.535299195710 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.254920948899 2.177115561303 -0.535299195710 0.8000000000D+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 673.4240373873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889223 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26331 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80423 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97225 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39412 1.39424 1.47815 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70442 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76034 Alpha virt. eigenvalues -- 1.80426 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92186 1.95442 1.96256 1.96590 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06125 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13539 2.20953 2.22000 2.22769 Alpha virt. eigenvalues -- 2.24045 2.27075 2.29014 2.30068 2.36066 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61452 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77602 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13483 4.00085 4.17350 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42968 4.43199 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00001 0.00001 0.00005 0.00134 -0.00132 2 2S -0.00006 0.00007 0.00020 -0.00024 0.00047 3 2PX -0.00005 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 -0.00003 -0.00135 0.00343 -0.00608 7 3PX 0.00021 -0.00034 -0.00021 0.00181 -0.00276 8 3PY 0.00002 -0.00016 -0.00075 0.00049 -0.00163 9 3PZ 0.00007 -0.00025 -0.00046 -0.00055 0.00020 10 4XX -0.00002 -0.00001 0.00001 -0.00021 0.00012 11 4YY -0.00003 0.00001 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 0.00000 -0.00001 -0.00003 0.00003 -0.00002 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S -0.00002 -0.00006 -0.00013 -0.00027 0.00058 18 2PX -0.00003 0.00002 -0.00006 -0.00001 -0.00004 19 2PY 0.00000 -0.00004 -0.00004 -0.00007 -0.00006 20 2PZ 0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S 0.00018 0.00023 0.00100 -0.00004 -0.00293 22 3PX 0.00003 0.00003 0.00004 -0.00002 -0.00005 23 3PY 0.00007 0.00007 -0.00010 0.00043 -0.00226 24 3PZ -0.00005 -0.00019 -0.00053 -0.00039 0.00102 25 4XX -0.00004 -0.00001 -0.00011 -0.00009 0.00016 26 4YY -0.00004 0.00001 -0.00005 -0.00009 0.00020 27 4ZZ -0.00003 0.00000 -0.00002 -0.00008 0.00015 28 4XY 0.00002 0.00000 -0.00001 0.00006 -0.00009 29 4XZ 0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 31 3 C 1S 0.00001 -0.00001 -0.00006 -0.00012 -0.00021 32 2S 0.00001 -0.00006 -0.00013 -0.00027 -0.00058 33 2PX 0.00004 0.00002 -0.00006 -0.00001 0.00004 34 2PY 0.00001 0.00004 0.00004 0.00007 -0.00006 35 2PZ -0.00002 0.00000 0.00002 0.00016 0.00024 36 3S -0.00016 0.00024 0.00100 -0.00004 0.00293 37 3PX -0.00003 0.00003 0.00004 -0.00002 0.00005 38 3PY 0.00007 -0.00007 0.00010 -0.00043 -0.00226 39 3PZ 0.00004 -0.00019 -0.00053 -0.00039 -0.00102 40 4XX 0.00004 -0.00001 -0.00011 -0.00009 -0.00016 41 4YY 0.00004 0.00000 -0.00005 -0.00009 -0.00020 42 4ZZ 0.00003 0.00000 -0.00002 -0.00008 -0.00015 43 4XY 0.00002 0.00000 0.00001 -0.00006 -0.00009 44 4XZ -0.00001 -0.00002 0.00001 -0.00008 -0.00011 45 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 46 4 C 1S 0.00001 0.00001 0.00005 0.00134 0.00132 47 2S 0.00006 0.00006 0.00020 -0.00024 -0.00047 48 2PX 0.00005 0.00005 -0.00003 -0.00007 0.00021 49 2PY -0.00002 -0.00001 -0.00003 0.00004 0.00002 50 2PZ 0.00002 0.00001 0.00000 -0.00001 -0.00030 51 3S 0.00014 -0.00004 -0.00135 0.00343 0.00608 52 3PX -0.00023 -0.00032 -0.00021 0.00181 0.00276 53 3PY 0.00003 0.00016 0.00075 -0.00048 -0.00163 54 3PZ -0.00009 -0.00024 -0.00046 -0.00055 -0.00020 55 4XX 0.00002 -0.00001 0.00001 -0.00021 -0.00012 56 4YY 0.00003 0.00001 0.00002 -0.00012 -0.00021 57 4ZZ 0.00002 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00008 59 4XZ 0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 61 5 H 1S -0.00001 0.00001 0.00001 -0.00017 0.00015 62 2S 0.00003 -0.00006 -0.00021 0.00005 -0.00002 63 6 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 64 2S -0.00001 0.00009 0.00000 0.00027 -0.00062 65 7 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 66 2S 0.00001 0.00009 0.00000 0.00027 0.00062 67 8 H 1S 0.00001 0.00001 0.00001 -0.00017 -0.00015 68 2S -0.00003 -0.00006 -0.00021 0.00005 0.00002 69 9 C 1S -0.00002 0.00002 -0.00001 -0.00007 0.00007 70 2S -0.00010 0.00010 -0.00005 -0.00016 0.00019 71 2PX -0.00003 0.00003 0.00001 -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 0.00064 -0.00050 0.00020 0.00045 -0.00042 75 3PX 0.00042 -0.00027 0.00024 0.00040 -0.00083 76 3PY 0.00008 0.00007 0.00011 -0.00009 0.00040 77 3PZ -0.00012 0.00002 -0.00002 -0.00040 0.00080 78 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00002 -0.00005 0.00008 80 4ZZ -0.00003 0.00005 -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 0.00001 0.00001 0.00002 0.00000 -0.00003 85 2S 0.00013 -0.00006 0.00009 0.00041 -0.00059 86 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 0.00010 87 2S -0.00004 0.00004 0.00000 -0.00036 0.00049 88 12 C 1S 0.00002 0.00002 -0.00001 -0.00007 -0.00007 89 2S 0.00011 0.00009 -0.00005 -0.00016 -0.00019 90 2PX 0.00003 0.00003 0.00001 -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 -0.00068 -0.00046 0.00020 0.00045 0.00042 94 3PX -0.00044 -0.00024 0.00024 0.00040 0.00083 95 3PY 0.00008 -0.00008 -0.00011 0.00009 0.00040 96 3PZ 0.00012 0.00001 -0.00002 -0.00040 -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 0.00004 0.00004 -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 -0.00001 0.00001 0.00002 0.00000 0.00003 104 2S -0.00013 -0.00005 0.00009 0.00041 0.00059 105 14 H 1S 0.00006 0.00003 -0.00003 -0.00005 -0.00010 106 2S 0.00004 0.00003 0.00000 -0.00036 -0.00049 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00001 0.00033 0.04861 -0.00070 0.00000 109 2PX -0.00001 -0.00017 -0.00070 0.00006 0.00000 110 2PY 0.00041 -0.00001 0.00000 0.00000 -0.00018 111 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00010 -0.00294 -0.01442 0.00287 0.00000 113 3PX 0.00002 0.00057 0.00115 -0.00176 0.00000 114 3PY -0.00111 0.00004 0.00000 0.00000 -0.00002 115 3PZ 0.00003 0.00079 0.00023 -0.00023 0.00000 116 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00001 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 0.00009 -0.00003 0.00019 0.00000 121 4YZ -0.00018 0.00001 0.00000 0.00000 -0.00002 122 16 C 1S 0.00001 0.00000 -0.00021 0.70213 0.70269 123 2S 0.00009 0.00013 -0.00042 0.03506 0.03645 124 2PX 0.00025 0.00019 -0.00001 0.00037 0.00025 125 2PY 0.00009 0.00009 0.00015 -0.00010 0.00003 126 2PZ 0.00010 0.00006 -0.00003 0.00039 0.00046 127 3S -0.00158 -0.00106 0.00127 -0.01064 -0.02558 128 3PX -0.00134 -0.00067 0.00063 0.00022 -0.00001 129 3PY -0.00028 -0.00037 -0.00049 -0.00072 0.00485 130 3PZ -0.00039 -0.00004 0.00088 -0.00159 -0.00470 131 4XX 0.00020 0.00013 0.00008 -0.00613 -0.00585 132 4YY 0.00010 0.00001 -0.00008 -0.00639 -0.00577 133 4ZZ 0.00005 0.00002 -0.00008 -0.00607 -0.00569 134 4XY 0.00006 0.00007 -0.00004 0.00005 -0.00001 135 4XZ 0.00006 0.00005 0.00013 0.00006 0.00004 136 4YZ 0.00003 0.00004 -0.00001 -0.00012 0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70234 -0.70249 138 2S -0.00008 0.00014 -0.00042 0.03507 -0.03644 139 2PX -0.00023 0.00020 -0.00001 0.00037 -0.00025 140 2PY 0.00009 -0.00010 -0.00015 0.00010 0.00003 141 2PZ -0.00010 0.00007 -0.00003 0.00039 -0.00046 142 3S 0.00150 -0.00117 0.00127 -0.01064 0.02558 143 3PX 0.00130 -0.00076 0.00063 0.00022 0.00001 144 3PY -0.00026 0.00039 0.00049 0.00072 0.00485 145 3PZ 0.00039 -0.00007 0.00088 -0.00159 0.00470 146 4XX -0.00019 0.00014 0.00008 -0.00613 0.00585 147 4YY -0.00010 0.00002 -0.00008 -0.00639 0.00577 148 4ZZ -0.00005 0.00003 -0.00008 -0.00607 0.00569 149 4XY 0.00006 -0.00008 0.00004 -0.00005 -0.00001 150 4XZ -0.00006 0.00005 0.00013 0.00006 -0.00004 151 4YZ 0.00002 -0.00004 0.00001 0.00012 0.00001 152 18 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 153 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S 0.00008 0.00008 0.00005 -0.00020 0.00013 155 2S 0.00000 0.00010 0.00024 0.00150 0.00097 156 20 H 1S -0.00007 0.00008 0.00005 -0.00020 -0.00013 157 2S 0.00001 0.00010 0.00024 0.00150 -0.00097 158 21 H 1S 0.00001 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00000 0.00011 0.00232 0.00038 0.00000 160 22 O 1S -0.67803 0.72509 -0.00010 -0.00007 0.00018 161 2S -0.01753 0.01881 -0.00015 -0.00012 0.00066 162 2PX 0.00023 -0.00025 -0.00009 0.00008 -0.00006 163 2PY -0.00055 0.00056 -0.00002 0.00000 0.00002 164 2PZ -0.00007 0.00009 -0.00005 0.00006 0.00001 165 3S -0.00898 0.00957 0.00201 0.00122 -0.00548 166 3PX 0.00035 -0.00020 0.00064 -0.00060 0.00151 167 3PY -0.00020 0.00041 0.00003 -0.00034 -0.00063 168 3PZ 0.00008 -0.00007 0.00033 -0.00035 0.00001 169 4XX 0.00563 -0.00599 -0.00025 -0.00036 0.00055 170 4YY 0.00561 -0.00608 -0.00052 -0.00004 0.00048 171 4ZZ 0.00561 -0.00599 -0.00010 -0.00017 0.00041 172 4XY 0.00001 0.00001 -0.00015 0.00008 -0.00009 173 4XZ 0.00000 -0.00004 -0.00016 -0.00020 0.00026 174 4YZ 0.00003 -0.00002 -0.00023 0.00000 -0.00009 175 23 O 1S 0.72509 0.67803 -0.00010 -0.00007 -0.00018 176 2S 0.01875 0.01759 -0.00015 -0.00012 -0.00066 177 2PX -0.00025 -0.00023 -0.00009 0.00008 0.00006 178 2PY -0.00059 -0.00052 0.00002 0.00000 0.00002 179 2PZ 0.00007 0.00009 -0.00005 0.00006 -0.00001 180 3S 0.00960 0.00895 0.00201 0.00122 0.00548 181 3PX -0.00037 -0.00017 0.00064 -0.00060 -0.00151 182 3PY -0.00022 -0.00039 -0.00003 0.00034 -0.00063 183 3PZ -0.00008 -0.00006 0.00033 -0.00035 -0.00001 184 4XX -0.00602 -0.00560 -0.00025 -0.00036 -0.00055 185 4YY -0.00601 -0.00569 -0.00052 -0.00004 -0.00048 186 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0.00001 -0.00001 -0.00003 16 2 C 1S 0.00787 0.00822 -0.00114 0.00093 0.70190 17 2S 0.00022 0.00019 -0.00037 0.00049 0.03498 18 2PX -0.00004 -0.00003 0.00005 0.00000 0.00008 19 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00011 20 2PZ -0.00024 0.00001 0.00011 -0.00014 -0.00031 21 3S 0.01082 0.00320 0.00054 -0.00294 -0.00753 22 3PX -0.00054 -0.00005 -0.00013 0.00025 -0.00015 23 3PY 0.00116 -0.00057 0.00034 -0.00151 0.00036 24 3PZ -0.00628 -0.00145 -0.00060 0.00138 0.00132 25 4XX -0.00012 -0.00022 -0.00009 0.00009 -0.00664 26 4YY -0.00011 -0.00011 -0.00008 0.00013 -0.00652 27 4ZZ -0.00008 -0.00020 -0.00007 0.00007 -0.00655 28 4XY -0.00002 -0.00003 -0.00004 0.00005 -0.00001 29 4XZ 0.00002 0.00000 0.00008 -0.00008 0.00004 30 4YZ -0.00012 -0.00017 0.00004 0.00003 -0.00014 31 3 C 1S -0.00784 0.00824 -0.00114 -0.00093 0.70186 32 2S -0.00022 0.00019 -0.00037 -0.00049 0.03497 33 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 34 2PY 0.00007 0.00000 0.00009 -0.00004 0.00011 35 2PZ 0.00024 0.00001 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0.005950 0.000119 0.605002 -0.005898 6 H -0.044144 0.369106 -0.046766 0.005173 -0.005898 0.589128 7 H 0.005173 -0.046766 0.369106 -0.044144 -0.000128 -0.006060 8 H 0.000119 0.005950 -0.036216 0.369029 0.000002 -0.000128 9 C 0.324318 -0.031765 -0.031479 -0.043306 -0.035480 0.003128 10 H -0.025617 -0.004830 0.002185 0.001584 -0.002447 0.000595 11 H -0.035456 0.005332 0.000989 0.001162 -0.001911 -0.000189 12 C -0.043306 -0.031479 -0.031765 0.324318 0.005142 -0.000074 13 H 0.001584 0.002185 -0.004830 -0.025617 -0.000131 -0.000019 14 H 0.001162 0.000989 0.005332 -0.035456 -0.000145 0.000019 15 C -0.000432 -0.000448 -0.000447 -0.000433 -0.000357 -0.000157 16 C -0.047075 -0.027357 -0.026569 0.340652 0.005011 0.000100 17 C 0.340652 -0.026569 -0.027357 -0.047075 -0.035642 0.002318 18 H 0.002878 0.001987 0.001987 0.002878 0.000106 0.000419 19 H 0.002811 0.000678 0.005473 -0.057028 -0.000145 0.000017 20 H -0.057028 0.005473 0.000678 0.002811 -0.003874 -0.000168 21 H -0.000393 0.000436 0.000436 -0.000393 -0.000002 -0.000003 22 O -0.050863 0.005853 -0.001085 0.000026 0.000563 0.000197 23 O 0.000026 -0.001085 0.005853 -0.050863 -0.000059 -0.000030 7 8 9 10 11 12 1 C 0.005173 0.000119 0.324318 -0.025617 -0.035456 -0.043306 2 C -0.046766 0.005950 -0.031765 -0.004830 0.005332 -0.031479 3 C 0.369106 -0.036216 -0.031479 0.002185 0.000989 -0.031765 4 C -0.044144 0.369029 -0.043306 0.001584 0.001162 0.324318 5 H -0.000128 0.000002 -0.035480 -0.002447 -0.001911 0.005142 6 H -0.006060 -0.000128 0.003128 0.000595 -0.000189 -0.000074 7 H 0.589128 -0.005898 -0.000074 -0.000019 0.000019 0.003128 8 H -0.005898 0.605002 0.005142 -0.000131 -0.000145 -0.035480 9 C -0.000074 0.005142 5.119567 0.365772 0.360642 0.350663 10 H -0.000019 -0.000131 0.365772 0.590344 -0.037342 -0.031501 11 H 0.000019 -0.000145 0.360642 -0.037342 0.608067 -0.033265 12 C 0.003128 -0.035480 0.350663 -0.031501 -0.033265 5.119567 13 H 0.000595 -0.002447 -0.031501 -0.010915 0.004491 0.365772 14 H -0.000189 -0.001911 -0.033265 0.004491 -0.008949 0.360642 15 C -0.000157 -0.000358 -0.000067 0.000002 -0.000004 -0.000067 16 C 0.002318 -0.035642 -0.015262 0.000212 0.001407 -0.036240 17 C 0.000100 0.005011 -0.036240 0.003857 -0.004650 -0.015262 18 H 0.000419 0.000106 -0.000109 0.000002 -0.000003 -0.000109 19 H -0.000168 -0.003874 0.000281 0.000020 -0.000351 0.000328 20 H 0.000017 -0.000145 0.000328 -0.000217 0.005100 0.000281 21 H -0.000003 -0.000002 0.000013 0.000000 0.000000 0.000013 22 O -0.000030 -0.000059 0.002987 -0.000063 0.000057 0.000216 23 O 0.000197 0.000563 0.000216 0.000001 0.000001 0.002987 13 14 15 16 17 18 1 C 0.001584 0.001162 -0.000432 -0.047075 0.340652 0.002878 2 C 0.002185 0.000989 -0.000448 -0.027357 -0.026569 0.001987 3 C -0.004830 0.005332 -0.000447 -0.026569 -0.027357 0.001987 4 C -0.025617 -0.035456 -0.000433 0.340652 -0.047075 0.002878 5 H -0.000131 -0.000145 -0.000357 0.005011 -0.035642 0.000106 6 H -0.000019 0.000019 -0.000157 0.000100 0.002318 0.000419 7 H 0.000595 -0.000189 -0.000157 0.002318 0.000100 0.000419 8 H -0.002447 -0.001911 -0.000358 -0.035642 0.005011 0.000106 9 C -0.031501 -0.033265 -0.000067 -0.015262 -0.036240 -0.000109 10 H -0.010915 0.004491 0.000002 0.000212 0.003857 0.000002 11 H 0.004491 -0.008949 -0.000004 0.001407 -0.004650 -0.000003 12 C 0.365772 0.360642 -0.000067 -0.036240 -0.015262 -0.000109 13 H 0.590345 -0.037342 0.000002 0.003857 0.000212 0.000002 14 H -0.037342 0.608067 -0.000004 -0.004650 0.001407 -0.000003 15 C 0.000002 -0.000004 4.664978 -0.054768 -0.054768 0.353342 16 C 0.003857 -0.004650 -0.054768 4.900735 0.324466 0.000782 17 C 0.000212 0.001407 -0.054768 0.324466 4.900736 0.000782 18 H 0.000002 -0.000003 0.353342 0.000782 0.000782 0.656814 19 H -0.000217 0.005100 0.006335 0.365940 -0.032269 -0.000475 20 H 0.000020 -0.000351 0.006335 -0.032269 0.365940 -0.000475 21 H 0.000000 0.000000 0.363674 0.003501 0.003501 -0.058012 22 O 0.000001 0.000001 0.254597 -0.036112 0.239122 -0.049126 23 O -0.000063 0.000057 0.254598 0.239122 -0.036112 -0.049126 19 20 21 22 23 1 C 0.002811 -0.057028 -0.000393 -0.050863 0.000026 2 C 0.000678 0.005473 0.000436 0.005853 -0.001085 3 C 0.005473 0.000678 0.000436 -0.001085 0.005853 4 C -0.057028 0.002811 -0.000393 0.000026 -0.050863 5 H -0.000145 -0.003874 -0.000002 0.000563 -0.000059 6 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 7 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 8 H -0.003874 -0.000145 -0.000002 -0.000059 0.000563 9 C 0.000281 0.000328 0.000013 0.002987 0.000216 10 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 11 H -0.000351 0.005100 0.000000 0.000057 0.000001 12 C 0.000328 0.000281 0.000013 0.000216 0.002987 13 H -0.000217 0.000020 0.000000 0.000001 -0.000063 14 H 0.005100 -0.000351 0.000000 0.000001 0.000057 15 C 0.006335 0.006335 0.363674 0.254597 0.254598 16 C 0.365940 -0.032269 0.003501 -0.036112 0.239122 17 C -0.032269 0.365940 0.003501 0.239122 -0.036112 18 H -0.000475 -0.000475 -0.058012 -0.049126 -0.049126 19 H 0.615804 -0.004907 0.000139 0.002221 -0.042977 20 H -0.004907 0.615805 0.000139 -0.042977 0.002221 21 H 0.000139 0.000139 0.608299 -0.033408 -0.033408 22 O 0.002221 -0.042977 -0.033408 8.276396 -0.048521 23 O -0.042977 0.002221 -0.033408 -0.048521 8.276395 Mulliken charges: 1 1 C -0.143833 2 C -0.115230 3 C -0.115231 4 C -0.143833 5 H 0.131512 6 H 0.133436 7 H 0.133436 8 H 0.131513 9 C -0.274510 10 H 0.144016 11 H 0.134997 12 C -0.274510 13 H 0.144016 14 H 0.134997 15 C 0.208603 16 C 0.127841 17 C 0.127841 18 H 0.134936 19 H 0.137261 20 H 0.137261 21 H 0.145473 22 O -0.519995 23 O -0.519994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012321 2 C 0.018206 3 C 0.018205 4 C -0.012321 9 C 0.004503 12 C 0.004503 15 C 0.489011 16 C 0.265102 17 C 0.265102 22 O -0.519995 23 O -0.519994 Electronic spatial extent (au): = 1341.4473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 0.0000 Z= 0.1965 Tot= 1.7176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1538 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0696 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0696 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7802 YYY= 0.0000 ZZZ= -1.9852 XYY= -6.9838 XXY= 0.0000 XXZ= 3.5921 XZZ= 5.4080 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7447 YYYY= -449.8665 ZZZZ= -349.8579 XXXY= -0.0001 XXXZ= 5.3177 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.1391 ZZZY= 0.0000 XXYY= -251.3966 XXZZ= -221.3069 YYZZ= -127.8326 XXYZ= 0.0000 YYXZ= -1.2542 ZZXY= -0.0001 N-N= 6.734240373873D+02 E-N=-2.512066933614D+03 KE= 4.958027530237D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026989 2 O -19.143378 29.026826 3 O -10.270608 15.889598 4 O -10.239832 15.887615 5 O -10.239652 15.895894 6 O -10.194621 15.894946 7 O -10.194594 15.886115 8 O -10.189193 15.882903 9 O -10.189002 15.889559 10 O -10.184174 15.875338 11 O -10.183339 15.888554 12 O -1.062300 2.255740 13 O -0.975053 2.721609 14 O -0.862054 1.367310 15 O -0.749316 1.503032 16 O -0.749016 1.588151 17 O -0.740854 1.500465 18 O -0.635641 1.702978 19 O -0.608710 1.633418 20 O -0.593041 1.371602 21 O -0.591997 1.505012 22 O -0.525716 0.966616 23 O -0.496553 1.162344 24 O -0.496075 1.535611 25 O -0.476914 1.404620 26 O -0.461076 1.153624 27 O -0.430351 1.516084 28 O -0.424521 1.176432 29 O -0.412459 1.269261 30 O -0.399823 1.305350 31 O -0.388165 1.491423 32 O -0.380016 1.268784 33 O -0.375242 1.496499 34 O -0.349135 1.575600 35 O -0.341692 1.546160 36 O -0.317053 2.237352 37 O -0.306494 1.454030 38 O -0.304426 1.567158 39 O -0.263314 1.625481 40 O -0.254037 2.189461 41 O -0.232297 1.765832 42 V 0.014653 1.386310 43 V 0.076409 0.914689 44 V 0.090378 1.350021 45 V 0.118450 0.915373 46 V 0.120945 1.817250 47 V 0.138022 1.108611 48 V 0.138627 1.076127 49 V 0.140897 1.175056 50 V 0.159235 1.440244 51 V 0.160340 1.268308 52 V 0.164350 1.640232 53 V 0.181108 1.309800 54 V 0.183456 1.195463 55 V 0.193299 1.293619 56 V 0.203020 1.864227 57 V 0.209771 1.606458 58 V 0.220323 1.616157 59 V 0.225136 1.274957 60 V 0.232670 2.130724 61 V 0.239158 1.404538 62 V 0.253658 1.723536 63 V 0.287101 2.017688 64 V 0.305839 2.090916 65 V 0.343196 1.933140 66 V 0.408034 2.410474 67 V 0.412391 1.918446 68 V 0.482745 1.607612 69 V 0.506958 2.122412 70 V 0.526590 1.946982 71 V 0.533428 1.863177 72 V 0.535197 2.535964 73 V 0.560568 2.158550 74 V 0.565131 2.150230 75 V 0.580684 1.931194 76 V 0.598616 2.466570 77 V 0.604583 2.211990 78 V 0.615488 2.524660 79 V 0.636346 2.137643 80 V 0.642308 2.751914 81 V 0.655596 2.567427 82 V 0.685631 2.595810 83 V 0.686646 2.198791 84 V 0.706730 2.309857 85 V 0.730990 2.093318 86 V 0.748714 2.239165 87 V 0.792506 2.422600 88 V 0.804226 2.459438 89 V 0.819107 2.390648 90 V 0.821388 2.792950 91 V 0.840747 2.596865 92 V 0.842289 2.616836 93 V 0.850296 2.702211 94 V 0.852732 2.619120 95 V 0.859691 2.395988 96 V 0.867689 2.727235 97 V 0.885341 2.435805 98 V 0.891055 2.855570 99 V 0.900763 2.620497 100 V 0.915172 2.574334 101 V 0.933401 2.636514 102 V 0.947346 2.710875 103 V 0.952839 2.742671 104 V 0.972255 2.646015 105 V 0.983408 2.472635 106 V 1.016674 2.588843 107 V 1.062578 2.431465 108 V 1.108952 2.953688 109 V 1.115769 2.582011 110 V 1.144391 2.617835 111 V 1.173010 2.460220 112 V 1.190630 2.700123 113 V 1.213617 2.298729 114 V 1.262721 2.376120 115 V 1.282979 2.652557 116 V 1.303548 2.449392 117 V 1.394122 2.986316 118 V 1.394243 2.855536 119 V 1.478147 2.625469 120 V 1.489910 2.640374 121 V 1.509258 2.693668 122 V 1.585384 2.838685 123 V 1.621981 2.816919 124 V 1.643411 2.805946 125 V 1.684792 2.915516 126 V 1.704419 2.920825 127 V 1.708143 3.022653 128 V 1.710748 3.001753 129 V 1.749012 3.081678 130 V 1.752890 3.012458 131 V 1.760337 3.012280 132 V 1.804256 3.119730 133 V 1.827230 3.129025 134 V 1.830311 3.007388 135 V 1.863299 3.133836 136 V 1.867581 3.529054 137 V 1.921855 3.403071 138 V 1.954417 3.383516 139 V 1.962558 3.270993 140 V 1.965897 3.687083 141 V 1.984665 3.646809 142 V 2.026461 3.626870 143 V 2.033220 3.577969 144 V 2.059643 3.697573 145 V 2.061253 3.435419 146 V 2.101089 3.471441 147 V 2.103517 3.448337 148 V 2.135388 3.676613 149 V 2.209533 3.849260 150 V 2.220001 3.608390 151 V 2.227689 3.693761 152 V 2.240453 3.931275 153 V 2.270751 3.666353 154 V 2.290141 3.603352 155 V 2.300675 3.686027 156 V 2.360657 3.795578 157 V 2.393666 3.832372 158 V 2.404780 3.767033 159 V 2.435908 3.868943 160 V 2.438746 3.878765 161 V 2.468042 3.905481 162 V 2.477892 3.933412 163 V 2.542281 4.019848 164 V 2.594183 4.087600 165 V 2.614518 4.250363 166 V 2.657463 4.208834 167 V 2.663083 4.129388 168 V 2.693784 4.168847 169 V 2.695748 4.199911 170 V 2.700903 4.188342 171 V 2.748108 4.372087 172 V 2.776021 4.305888 173 V 2.842173 4.448656 174 V 2.868867 4.656319 175 V 2.892170 4.605707 176 V 2.927120 4.640461 177 V 2.974184 4.520307 178 V 3.134829 5.056652 179 V 4.000846 10.711728 180 V 4.173499 10.585698 181 V 4.180511 10.210363 182 V 4.268643 10.215485 183 V 4.300146 10.339911 184 V 4.429676 10.541588 185 V 4.431995 10.746339 186 V 4.564374 10.571729 187 V 4.566315 10.657341 188 V 4.719086 11.136514 189 V 4.982372 11.915073 Total kinetic energy from orbitals= 4.958027530237D+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 0.001140866 0.001542958 -0.004367867 2 6 -0.000442719 -0.003019839 -0.006774094 3 6 -0.000442855 0.003019866 -0.006774739 4 6 0.001140854 -0.001541778 -0.004367231 5 1 -0.000212772 -0.008753558 -0.001314029 6 1 -0.000525216 -0.000149542 0.007337583 7 1 -0.000525300 0.000149353 0.007337981 8 1 -0.000212595 0.008752664 -0.001314116 9 6 0.008724687 0.008364872 -0.000682440 10 1 -0.005075967 -0.001275016 -0.003089904 11 1 -0.001663811 -0.000834307 0.002905713 12 6 0.008724982 -0.008365107 -0.000682505 13 1 -0.005075959 0.001274927 -0.003089831 14 1 -0.001663929 0.000834442 0.002905637 15 6 0.020026068 0.000000184 -0.023112601 16 6 -0.013405254 -0.006356140 0.003681953 17 6 -0.013405119 0.006356663 0.003681418 18 1 -0.007759183 -0.000000151 -0.001547350 19 1 0.006647694 0.005531444 0.005124859 20 1 0.006647958 -0.005531722 0.005125629 21 1 0.001550212 -0.000000049 0.008278947 22 8 -0.002096421 -0.012020572 0.005368386 23 8 -0.002096219 0.012020408 0.005368600 ------------------------------------------------------------------- Cartesian Forces: Max 0.023112601 RMS 0.006489047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013943594 RMS 0.002958196 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35850 0.36051 0.36215 0.36215 Eigenvalues --- 0.39017 0.39107 0.50956 RFO step: Lambda=-7.61204856D-03 EMin= 3.63941358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204817 RMS(Int)= 0.00079936 Iteration 2 RMS(Cart)= 0.00077167 RMS(Int)= 0.00031600 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R2 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R3 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R4 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92522 R5 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R6 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R7 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R8 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R9 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.93522 -0.00281 0.00000 -0.01013 -0.01001 2.92522 R12 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R15 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07546 -0.00359 0.00000 -0.01035 -0.01035 2.06511 R19 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R20 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R21 2.94546 -0.00408 0.00000 -0.01631 -0.01614 2.92933 R22 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72870 -0.00600 0.00000 -0.01528 -0.01532 2.71337 R24 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R25 2.72870 -0.00600 0.00000 -0.01528 -0.01532 2.71337 A1 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A2 1.87243 0.00144 0.00000 0.01369 0.01369 1.88612 A3 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A4 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A5 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A6 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A7 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A8 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A9 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A10 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A11 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A12 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A13 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A14 1.87243 0.00144 0.00000 0.01369 0.01369 1.88612 A15 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A16 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A17 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A19 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A20 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A21 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A23 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A24 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A27 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A30 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A31 2.02534 -0.00739 0.00000 -0.07088 -0.07086 1.95448 A32 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A33 1.91522 0.00088 0.00000 0.00913 0.00886 1.92408 A34 1.87251 0.00106 0.00000 0.01729 0.01662 1.88913 A35 1.87251 0.00105 0.00000 0.01729 0.01662 1.88913 A36 1.85506 0.00453 0.00000 0.02617 0.02584 1.88090 A37 1.91425 0.00012 0.00000 -0.00346 -0.00358 1.91067 A38 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A39 1.94883 0.00295 0.00000 0.03687 0.03677 1.98560 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A41 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A42 1.81351 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.91425 0.00012 0.00000 -0.00346 -0.00358 1.91067 A44 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A45 1.94883 0.00295 0.00000 0.03687 0.03677 1.98560 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A47 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A48 1.81351 0.00193 0.00000 0.04131 0.04210 1.85560 A49 1.90013 -0.00070 0.00000 -0.01051 -0.01028 1.88985 A50 1.90013 -0.00070 0.00000 -0.01051 -0.01028 1.88985 D1 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D2 -0.01232 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D3 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D4 2.13551 -0.00098 0.00000 -0.00979 -0.00983 2.12568 D5 0.98950 0.00082 0.00000 0.00798 0.00801 0.99751 D6 -2.15191 0.00089 0.00000 0.00584 0.00587 -2.14605 D7 -1.15810 -0.00044 0.00000 -0.00524 -0.00512 -1.16322 D8 3.09392 -0.00029 0.00000 -0.00642 -0.00624 3.08768 D9 0.95547 0.00018 0.00000 0.00517 0.00522 0.96069 D10 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D11 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D12 3.10878 0.00081 0.00000 0.01124 0.01112 3.11990 D13 3.09554 -0.00048 0.00000 -0.01627 -0.01642 3.07912 D14 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D15 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D16 -0.93851 -0.00086 0.00000 -0.00919 -0.00915 -0.94766 D17 3.11076 0.00161 0.00000 0.06357 0.06292 -3.10950 D18 1.08455 -0.00085 0.00000 0.01339 0.01353 1.09808 D19 -3.09684 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D20 0.95244 0.00202 0.00000 0.06752 0.06694 1.01938 D21 -1.07377 -0.00043 0.00000 0.01734 0.01755 -1.05623 D22 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D23 -1.16240 0.00346 0.00000 0.08348 0.08293 -1.07946 D24 3.09457 0.00101 0.00000 0.03330 0.03354 3.12812 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D27 3.14140 -0.00007 0.00000 0.00233 0.00225 -3.13953 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D30 1.00626 0.00105 0.00000 0.00764 0.00769 1.01395 D31 -0.98950 -0.00082 0.00000 -0.00798 -0.00801 -0.99751 D32 0.01232 0.00022 0.00000 0.00745 0.00752 0.01985 D33 -2.13551 0.00098 0.00000 0.00979 0.00983 -2.12568 D34 2.15192 -0.00089 0.00000 -0.00584 -0.00587 2.14605 D35 -0.95547 -0.00018 0.00000 -0.00517 -0.00522 -0.96069 D36 1.15810 0.00044 0.00000 0.00524 0.00512 1.16321 D37 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08769 D38 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D39 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D40 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03629 D41 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D42 -3.09554 0.00048 0.00000 0.01627 0.01642 -3.07913 D43 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D44 0.93851 0.00086 0.00000 0.00919 0.00915 0.94765 D45 -3.11077 -0.00161 0.00000 -0.06357 -0.06292 3.10950 D46 -1.08456 0.00085 0.00000 -0.01339 -0.01353 -1.09808 D47 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D48 -0.95245 -0.00202 0.00000 -0.06751 -0.06693 -1.01938 D49 1.07377 0.00043 0.00000 -0.01734 -0.01755 1.05622 D50 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D51 1.16239 -0.00346 0.00000 -0.08348 -0.08293 1.07946 D52 -3.09458 -0.00101 0.00000 -0.03330 -0.03354 -3.12812 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10271 -0.00001 0.00000 -0.00348 -0.00341 -2.10612 D55 2.13354 -0.00110 0.00000 -0.01924 -0.01922 2.11432 D56 2.10272 0.00001 0.00000 0.00348 0.00341 2.10613 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04693 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D59 -2.13353 0.00110 0.00000 0.01923 0.01922 -2.11431 D60 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 1.64404 0.00379 0.00000 0.04781 0.04797 1.69202 D63 -2.42465 -0.00415 0.00000 -0.02296 -0.02337 -2.44802 D64 -0.42574 -0.00030 0.00000 0.01729 0.01712 -0.40861 D65 -1.64403 -0.00379 0.00000 -0.04781 -0.04798 -1.69201 D66 2.42466 0.00415 0.00000 0.02296 0.02337 2.44803 D67 0.42574 0.00030 0.00000 -0.01729 -0.01712 0.40862 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21233 -0.00402 0.00000 -0.07970 -0.07935 2.13298 D70 -2.09589 -0.00271 0.00000 -0.04311 -0.04298 -2.13886 D71 -2.21232 0.00402 0.00000 0.07970 0.07935 -2.13297 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 1.97497 0.00132 0.00000 0.03659 0.03637 2.01135 D74 2.09590 0.00271 0.00000 0.04311 0.04298 2.13887 D75 -1.97496 -0.00132 0.00000 -0.03659 -0.03638 -2.01134 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 1.81345 0.00154 0.00000 0.03114 0.03125 1.84470 D78 -0.25931 0.00073 0.00000 0.01458 0.01431 -0.24501 D79 -2.35860 0.00077 0.00000 0.02823 0.02900 -2.32960 D80 -1.81346 -0.00154 0.00000 -0.03114 -0.03125 -1.84471 D81 0.25930 -0.00073 0.00000 -0.01457 -0.01430 0.24500 D82 2.35859 -0.00077 0.00000 -0.02823 -0.02900 2.32959 Item Value Threshold Converged? Maximum Force 0.013944 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178892 0.001800 NO RMS Displacement 0.032085 0.001200 NO Predicted change in Energy=-4.146907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729514 1.291108 0.110462 2 6 0 0.621939 0.667947 1.485440 3 6 0 0.621936 -0.667933 1.485446 4 6 0 0.729510 -1.291107 0.110473 5 1 0 0.708617 2.383648 0.145780 6 1 0 0.554303 1.290368 2.373459 7 1 0 0.554298 -1.290346 2.373471 8 1 0 0.708609 -2.383647 0.145801 9 6 0 2.041679 0.777027 -0.551328 10 1 0 2.903231 1.169704 -0.001116 11 1 0 2.119925 1.169497 -1.573617 12 6 0 2.041678 -0.777036 -0.551318 13 1 0 2.903227 -1.169707 -0.001097 14 1 0 2.119929 -1.169519 -1.573601 15 6 0 -2.343654 0.000000 0.289863 16 6 0 -0.435113 -0.775068 -0.769032 17 6 0 -0.435113 0.775065 -0.769036 18 1 0 -2.201738 -0.000001 1.375061 19 1 0 -0.349549 -1.193898 -1.777639 20 1 0 -0.349554 1.193889 -1.777645 21 1 0 -3.401495 0.000001 0.015635 22 8 0 -1.734614 1.148698 -0.285944 23 8 0 -1.734617 -1.148698 -0.285947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513428 0.000000 3 C 2.395829 1.335881 0.000000 4 C 2.582215 2.395829 1.513429 0.000000 5 H 1.093310 2.178493 3.333822 3.674984 0.000000 6 H 2.269770 1.086536 2.151299 3.437414 2.486288 7 H 3.437414 2.151299 1.086536 2.269770 4.299378 8 H 3.674984 3.333822 2.178493 1.093310 4.767295 9 C 1.556928 2.485153 2.872635 2.537115 2.200965 10 H 2.179963 2.768736 3.284978 3.285287 2.512284 11 H 2.187271 3.442868 3.870140 3.289983 2.534222 12 C 2.537115 2.872633 2.485152 1.556928 3.500418 13 H 3.285283 3.284972 2.768732 2.179962 4.179021 14 H 3.289986 3.870141 3.442868 2.187272 4.192025 15 C 3.338189 3.266543 3.266539 3.338184 3.875423 16 C 2.529614 2.877898 2.492288 1.547957 3.481736 17 C 1.547957 2.492287 2.877896 2.529615 2.175441 18 H 3.443604 2.903703 2.903697 3.443595 3.957661 19 H 3.302204 3.880456 3.445017 2.176875 4.197391 20 H 2.176876 3.445017 3.880456 3.302208 2.496962 21 H 4.329108 4.335262 4.335259 4.329105 4.753076 22 O 2.499869 2.987016 3.462846 3.490229 2.771438 23 O 3.490234 3.462855 2.987024 2.499870 4.316625 6 7 8 9 10 6 H 0.000000 7 H 2.580714 0.000000 8 H 4.299378 2.486288 0.000000 9 C 3.321173 3.878245 3.500418 0.000000 10 H 3.342249 4.148252 4.179025 1.095080 0.000000 11 H 4.247963 4.907292 4.192021 1.097829 1.756795 12 C 3.878243 3.321171 2.200965 1.554064 2.198816 13 H 4.148244 3.342244 2.512286 2.198816 2.339411 14 H 4.907292 4.247961 2.534221 2.200047 2.925446 15 C 3.795336 3.795331 3.875414 4.532386 5.383557 16 C 3.888473 3.334631 2.175441 2.931023 3.939083 17 C 3.334630 3.888471 3.481736 2.486343 3.448185 18 H 3.202751 3.202741 3.957646 4.724547 5.415052 19 H 4.921396 4.249465 2.496963 3.332620 4.395819 20 H 4.249463 4.921396 4.197394 2.719490 3.706380 21 H 4.782543 4.782539 4.753069 5.527509 6.412336 22 O 3.511643 4.273235 4.316619 3.803809 4.646631 23 O 4.273247 3.511652 2.771436 4.247265 5.192856 11 12 13 14 15 11 H 0.000000 12 C 2.200047 0.000000 13 H 2.925449 1.095080 0.000000 14 H 2.339016 1.097829 1.756795 0.000000 15 C 4.976326 4.532385 5.383553 4.976329 0.000000 16 C 3.310122 2.486342 3.448185 2.707612 2.316143 17 C 2.707609 2.931026 3.939084 3.310132 2.316144 18 H 5.360895 4.724543 5.415043 5.360894 1.094438 19 H 3.424260 2.719486 3.706378 2.478013 3.110693 20 H 2.478013 3.332629 4.395828 3.424278 3.110691 21 H 5.863405 5.527509 6.412333 5.863409 1.092807 22 O 4.063989 4.247265 5.192852 4.678642 1.421967 23 O 4.678634 3.803809 4.646632 4.063990 1.421967 16 17 18 19 20 16 C 0.000000 17 C 1.550134 0.000000 18 H 2.884238 2.884241 0.000000 19 H 1.095458 2.213914 3.846493 0.000000 20 H 2.213914 1.095458 3.846494 2.387787 0.000000 21 H 3.164784 3.164783 1.813133 3.735719 3.735715 22 O 2.371277 1.435856 2.072837 3.103435 2.036076 23 O 1.435856 2.371276 2.072837 2.036075 3.103430 21 22 23 21 H 0.000000 22 O 2.046691 0.000000 23 O 2.046690 2.297395 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 -0.730751 -1.291108 0.103737 2 6 0 -0.631357 -0.667947 1.479330 3 6 0 -0.631354 0.667933 1.479336 4 6 0 -0.730747 1.291107 0.103748 5 1 0 -0.710065 -2.383648 0.139178 6 1 0 -0.569005 -1.290368 2.367736 7 1 0 -0.569000 1.290346 2.367748 8 1 0 -0.710056 2.383647 0.139200 9 6 0 -2.038957 -0.777027 -0.565847 10 1 0 -2.903767 -1.169703 -0.020769 11 1 0 -2.111120 -1.169496 -1.588583 12 6 0 -2.038956 0.777037 -0.565837 13 1 0 -2.903762 1.169707 -0.020750 14 1 0 -2.111124 1.169519 -1.588567 15 6 0 2.341296 0.000000 0.301415 16 6 0 0.439087 0.775068 -0.768814 17 6 0 0.439087 -0.775065 -0.768818 18 1 0 2.192927 0.000001 1.385749 19 1 0 0.359524 1.193898 -1.777912 20 1 0 0.359529 -1.193889 -1.777919 21 1 0 3.400748 -0.000001 0.033485 22 8 0 1.735691 -1.148698 -0.278005 23 8 0 1.735695 1.148698 -0.278007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391986 1.1590102 1.0566790 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 674.1477457403 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003126 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294634 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113844 0.000417219 0.000885783 2 6 -0.000052351 0.003884591 -0.001275900 3 6 -0.000052334 -0.003884664 -0.001276021 4 6 0.000113823 -0.000417115 0.000885916 5 1 0.000084524 0.000380054 -0.000025439 6 1 -0.000087005 -0.001079402 0.000857554 7 1 -0.000087023 0.001079428 0.000857551 8 1 0.000084556 -0.000380092 -0.000025452 9 6 0.000730294 0.001048672 -0.000625494 10 1 -0.000693173 -0.000213341 0.000187284 11 1 -0.000553607 -0.000229045 0.000030800 12 6 0.000730395 -0.001048733 -0.000625518 13 1 -0.000693177 0.000213376 0.000187273 14 1 -0.000553682 0.000229066 0.000030820 15 6 0.007299936 0.000000084 -0.008428680 16 6 -0.005339745 -0.002323085 0.001615658 17 6 -0.005339696 0.002323013 0.001615734 18 1 -0.002039621 0.000000018 0.002532947 19 1 0.001180485 0.000408826 -0.000774691 20 1 0.001180493 -0.000408797 -0.000774653 21 1 -0.002176702 0.000000044 0.002023122 22 8 0.003074813 -0.005432812 0.001060676 23 8 0.003074953 0.005432694 0.001060731 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428680 RMS 0.002241527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067348 RMS 0.000916487 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3730D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08369 0.08822 0.09278 0.09753 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30105 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38992 0.39051 0.51772 RFO step: Lambda=-5.08835748D-04 EMin= 3.65914674D-03 Quartic linear search produced a step of 0.16912. Iteration 1 RMS(Cart)= 0.00719005 RMS(Int)= 0.00008109 Iteration 2 RMS(Cart)= 0.00004975 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R2 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R3 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R4 2.92522 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R5 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R6 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R7 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R8 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92522 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R12 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06511 0.00160 -0.00175 0.00659 0.00484 2.06994 R19 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R21 2.92933 0.00012 -0.00273 0.00526 0.00254 2.93186 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 A1 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A2 1.88612 0.00029 0.00232 0.00020 0.00250 1.88863 A3 1.90228 -0.00003 0.00018 -0.00154 -0.00133 1.90094 A4 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A5 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A6 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A7 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A8 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A9 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A10 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A11 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A12 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A15 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A16 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A17 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A18 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A19 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A20 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A21 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A22 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A23 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A24 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A27 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 A32 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A34 1.88913 0.00061 0.00281 0.00614 0.00877 1.89790 A35 1.88913 0.00061 0.00281 0.00614 0.00877 1.89790 A36 1.88090 0.00036 0.00437 0.00000 0.00429 1.88518 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A39 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98571 A40 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A45 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98570 A46 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A49 1.88985 0.00049 -0.00174 0.00339 0.00171 1.89155 A50 1.88985 0.00049 -0.00174 0.00339 0.00171 1.89155 D1 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D2 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D3 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D4 2.12568 0.00044 -0.00166 0.00702 0.00536 2.13104 D5 0.99751 -0.00044 0.00135 -0.00401 -0.00266 0.99485 D6 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D7 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D8 3.08768 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D9 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D10 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D11 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D12 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D13 3.07912 0.00012 -0.00278 0.00177 -0.00102 3.07810 D14 1.04684 0.00000 -0.00297 -0.00097 -0.00395 1.04289 D15 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D16 -0.94766 0.00020 -0.00155 0.00414 0.00260 -0.94506 D17 -3.10950 0.00043 0.01064 0.00462 0.01514 -3.09436 D18 1.09808 -0.00033 0.00229 -0.00126 0.00104 1.09912 D19 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D20 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D21 -1.05623 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D22 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D23 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06564 D24 3.12812 -0.00045 0.00567 -0.00599 -0.00027 3.12784 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D27 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D30 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00923 D31 -0.99751 0.00044 -0.00135 0.00401 0.00266 -0.99485 D32 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D33 -2.12568 -0.00044 0.00166 -0.00702 -0.00536 -2.13104 D34 2.14605 0.00042 -0.00099 0.00301 0.00201 2.14806 D35 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D36 1.16321 0.00021 0.00087 0.00399 0.00484 1.16805 D37 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D38 -3.11990 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D39 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D40 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D41 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D42 -3.07913 -0.00012 0.00278 -0.00177 0.00102 -3.07810 D43 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D44 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D45 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D46 -1.09808 0.00033 -0.00229 0.00127 -0.00104 -1.09912 D47 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D48 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D49 1.05622 0.00053 -0.00297 0.00629 0.00329 1.05951 D50 -1.08239 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D51 1.07946 -0.00031 -0.01403 0.00010 -0.01382 1.06563 D52 -3.12812 0.00045 -0.00567 0.00599 0.00028 -3.12785 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10612 0.00021 -0.00058 0.00320 0.00263 -2.10349 D55 2.11432 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D56 2.10613 -0.00021 0.00058 -0.00320 -0.00264 2.10349 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06274 -0.00036 -0.00267 -0.00463 -0.00732 -2.07006 D59 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D60 2.06275 0.00036 0.00267 0.00463 0.00731 2.07007 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.69202 0.00109 0.00811 0.01013 0.01831 1.71032 D63 -2.44802 -0.00119 -0.00395 -0.00747 -0.01154 -2.45957 D64 -0.40861 0.00004 0.00290 0.00299 0.00587 -0.40275 D65 -1.69201 -0.00109 -0.00811 -0.01013 -0.01831 -1.71032 D66 2.44803 0.00119 0.00395 0.00747 0.01154 2.45957 D67 0.40862 -0.00004 -0.00290 -0.00299 -0.00587 0.40275 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12048 D70 -2.13886 0.00013 -0.00727 0.00747 0.00022 -2.13864 D71 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01135 0.00046 0.00615 0.00662 0.01272 2.02407 D74 2.13887 -0.00013 0.00727 -0.00747 -0.00022 2.13865 D75 -2.01134 -0.00046 -0.00615 -0.00662 -0.01272 -2.02406 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84470 0.00018 0.00529 -0.00021 0.00509 1.84979 D78 -0.24501 0.00013 0.00242 0.00190 0.00427 -0.24074 D79 -2.32960 0.00029 0.00490 0.00167 0.00672 -2.32288 D80 -1.84471 -0.00018 -0.00529 0.00021 -0.00509 -1.84979 D81 0.24500 -0.00013 -0.00242 -0.00190 -0.00426 0.24073 D82 2.32959 -0.00029 -0.00490 -0.00167 -0.00672 2.32288 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029427 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729147 1.294302 0.113781 2 6 0 0.621707 0.669106 1.486682 3 6 0 0.621706 -0.669093 1.486688 4 6 0 0.729144 -1.294301 0.113792 5 1 0 0.709355 2.386723 0.147670 6 1 0 0.552785 1.280451 2.383104 7 1 0 0.552781 -1.280430 2.383115 8 1 0 0.709349 -2.386722 0.147691 9 6 0 2.036996 0.778367 -0.554745 10 1 0 2.898435 1.171669 -0.007974 11 1 0 2.104909 1.169431 -1.577674 12 6 0 2.036995 -0.778376 -0.554736 13 1 0 2.898432 -1.171672 -0.007958 14 1 0 2.104911 -1.169452 -1.577661 15 6 0 -2.334372 0.000001 0.280318 16 6 0 -0.433461 -0.775740 -0.765952 17 6 0 -0.433461 0.775735 -0.765957 18 1 0 -2.213509 0.000002 1.371895 19 1 0 -0.333979 -1.187336 -1.776828 20 1 0 -0.333982 1.187325 -1.776836 21 1 0 -3.397827 0.000002 0.017842 22 8 0 -1.726555 1.144035 -0.286343 23 8 0 -1.726558 -1.144035 -0.286342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512373 0.000000 3 C 2.398194 1.338198 0.000000 4 C 2.588603 2.398194 1.512373 0.000000 5 H 1.093126 2.179643 3.337463 3.681233 0.000000 6 H 2.276208 1.087228 2.146866 3.436601 2.499103 7 H 3.436601 2.146866 1.087228 2.276208 4.297644 8 H 3.681233 3.337463 2.179643 1.093126 4.773445 9 C 1.556786 2.486444 2.875002 2.540349 2.200642 10 H 2.176160 2.769486 3.287235 3.286587 2.508516 11 H 2.183880 3.441001 3.869157 3.289949 2.531044 12 C 2.540349 2.875001 2.486443 1.556786 3.503406 13 H 3.286585 3.287230 2.769483 2.176159 4.180724 14 H 3.289951 3.869158 3.441001 2.183880 4.191744 15 C 3.329880 3.262119 3.262117 3.329877 3.870182 16 C 2.531928 2.876686 2.489807 1.547420 3.484524 17 C 1.547420 2.489806 2.876685 2.531928 2.176241 18 H 3.452142 2.915360 2.915357 3.452137 3.967152 19 H 3.295931 3.874301 3.439832 2.171662 4.191197 20 H 2.171663 3.439832 3.874301 3.295933 2.496163 21 H 4.326238 4.331495 4.331494 4.326236 4.752077 22 O 2.492620 2.980522 3.456211 3.483683 2.768808 23 O 3.483686 3.456218 2.980527 2.492621 4.311414 6 7 8 9 10 6 H 0.000000 7 H 2.560881 0.000000 8 H 4.297644 2.499103 0.000000 9 C 3.329554 3.882340 3.503406 0.000000 10 H 3.351292 4.151167 4.180727 1.093491 0.000000 11 H 4.255488 4.909050 4.191742 1.097236 1.758877 12 C 3.882339 3.329553 2.200643 1.556743 2.200841 13 H 4.151162 3.351288 2.508517 2.200841 2.343341 14 H 4.909050 4.255487 2.531043 2.201128 2.928215 15 C 3.794329 3.794326 3.870178 4.517969 5.370120 16 C 3.888079 3.338265 2.176241 2.926263 3.932997 17 C 3.338264 3.888077 3.484524 2.479471 3.439888 18 H 3.211615 3.211609 3.967143 4.731235 5.422989 19 H 4.917454 4.254426 2.496164 3.313457 4.375185 20 H 4.254424 4.917454 4.191200 2.698572 3.684785 21 H 4.779262 4.779260 4.752074 5.520055 6.404404 22 O 3.512826 4.266077 4.311410 3.790787 4.633442 23 O 4.266084 3.512832 2.768808 4.234620 5.179819 11 12 13 14 15 11 H 0.000000 12 C 2.201128 0.000000 13 H 2.928217 1.093491 0.000000 14 H 2.338883 1.097236 1.758877 0.000000 15 C 4.952466 4.517968 5.370117 4.952468 0.000000 16 C 3.299380 2.479471 3.439888 2.693922 2.304326 17 C 2.693920 2.926265 3.932997 3.299386 2.304326 18 H 5.358755 4.731233 5.422983 5.358755 1.098248 19 H 3.397380 2.698569 3.684783 2.447075 3.105348 20 H 2.447075 3.313463 4.375191 3.397391 3.105347 21 H 5.847507 5.520055 6.404402 5.847510 1.095368 22 O 4.043303 4.234620 5.179816 4.658310 1.413987 23 O 4.658305 3.790788 4.633442 4.043303 1.413987 16 17 18 19 20 16 C 0.000000 17 C 1.551475 0.000000 18 H 2.888033 2.888035 0.000000 19 H 1.095982 2.210295 3.854460 0.000000 20 H 2.210295 1.095982 3.854460 2.374660 0.000000 21 H 3.162843 3.162842 1.798908 3.744032 3.744029 22 O 2.363821 1.427503 2.072605 3.097757 2.040270 23 O 1.427503 2.363821 2.072605 2.040269 3.097753 21 22 23 21 H 0.000000 22 O 2.048046 0.000000 23 O 2.048045 2.288070 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 -0.728910 -1.294302 0.107172 2 6 0 -0.629697 -0.669104 1.480692 3 6 0 -0.629696 0.669095 1.480695 4 6 0 -0.728907 1.294301 0.107180 5 1 0 -0.709321 -2.386723 0.141181 6 1 0 -0.566146 -1.280448 2.377511 7 1 0 -0.566143 1.280433 2.377519 8 1 0 -0.709316 2.386722 0.141195 9 6 0 -2.032730 -0.778368 -0.569178 10 1 0 -2.897429 -1.171669 -0.027577 11 1 0 -2.094513 -1.169434 -1.592495 12 6 0 -2.032730 0.778374 -0.569172 13 1 0 -2.897427 1.171671 -0.027564 14 1 0 -2.094516 1.169449 -1.592485 15 6 0 2.333557 0.000000 0.292058 16 6 0 0.438948 0.775739 -0.765583 17 6 0 0.438948 -0.775736 -0.765585 18 1 0 2.206155 0.000000 1.382892 19 1 0 0.345524 1.187333 -1.777037 20 1 0 0.345527 -1.187327 -1.777041 21 1 0 3.398565 -0.000001 0.035958 22 8 0 1.729145 -1.144035 -0.278233 23 8 0 1.729148 1.144035 -0.278234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388006 1.1642250 1.0614586 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 675.1338298781 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000138 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670364 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 0.000287178 -0.000624393 0.000754508 2 6 0.000161278 0.001030268 -0.000225969 3 6 0.000161222 -0.001030284 -0.000225962 4 6 0.000287179 0.000624310 0.000754513 5 1 -0.000008606 0.000486117 0.000036167 6 1 -0.000027267 -0.000409690 -0.000182588 7 1 -0.000027273 0.000409708 -0.000182609 8 1 -0.000008590 -0.000486058 0.000036172 9 6 -0.000020187 -0.000312659 -0.000024888 10 1 0.000461832 -0.000083726 0.000175191 11 1 0.000016199 -0.000056639 -0.000164575 12 6 -0.000020172 0.000312668 -0.000024879 13 1 0.000461832 0.000083724 0.000175166 14 1 0.000016179 0.000056634 -0.000164576 15 6 -0.000271460 0.000000066 -0.000763905 16 6 -0.001284453 -0.001192813 0.000418608 17 6 -0.001284440 0.001192837 0.000418704 18 1 -0.000103984 -0.000000032 0.000759051 19 1 -0.000100887 -0.000153594 -0.000575757 20 1 -0.000100871 0.000153629 -0.000575796 21 1 -0.000711280 -0.000000008 -0.000119005 22 8 0.001058267 -0.001004811 -0.000148840 23 8 0.001058304 0.001004747 -0.000148732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284453 RMS 0.000528796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845880 RMS 0.000256600 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5711D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20519 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33834 Eigenvalues --- 0.34084 0.35495 0.35902 0.36215 0.36488 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24380524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07012 -0.07012 Iteration 1 RMS(Cart)= 0.00576914 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R2 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R3 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R4 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R5 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R6 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R7 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R8 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R13 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R14 2.94182 -0.00027 0.00035 -0.00129 -0.00093 2.94089 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R17 2.07539 0.00074 0.00050 0.00221 0.00272 2.07810 R18 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R21 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A2 1.88863 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A3 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A4 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A5 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A6 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A7 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A8 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A9 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A10 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A11 2.16795 -0.00028 -0.00090 -0.00195 -0.00284 2.16511 A12 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A15 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A16 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85041 0.00011 -0.00048 0.00113 0.00066 1.85106 A19 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A20 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A23 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A24 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A31 1.92305 -0.00013 -0.00220 -0.00172 -0.00392 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A33 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A34 1.89790 0.00027 0.00061 0.00143 0.00205 1.89995 A35 1.89790 0.00027 0.00062 0.00143 0.00205 1.89995 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98570 0.00045 0.00001 0.00327 0.00328 1.98899 A46 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A48 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87063 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89612 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89612 D1 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D2 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D3 -1.00923 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D4 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D5 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99549 D6 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D7 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D8 3.07993 -0.00001 -0.00054 -0.00063 -0.00117 3.07875 D9 0.95598 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D10 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D11 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D12 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D13 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D14 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D15 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D16 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D17 -3.09436 0.00007 0.00106 0.00133 0.00239 -3.09198 D18 1.09912 -0.00010 0.00007 0.00015 0.00021 1.09933 D19 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D20 1.03019 0.00005 0.00076 0.00168 0.00244 1.03262 D21 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D22 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D23 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D24 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14149 D27 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14149 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D30 1.00923 0.00001 -0.00033 0.00042 0.00009 1.00933 D31 -0.99485 -0.00008 0.00019 -0.00082 -0.00063 -0.99549 D32 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D33 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D34 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D35 -0.95598 0.00001 0.00033 -0.00030 0.00003 -0.95594 D36 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D37 -3.07993 0.00001 0.00054 0.00063 0.00117 -3.07876 D38 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D39 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D40 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D41 1.08105 0.00010 0.00006 0.00051 0.00057 1.08163 D42 -3.07810 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D43 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D44 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94508 D45 3.09436 -0.00007 -0.00106 -0.00133 -0.00239 3.09197 D46 -1.09912 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D47 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D48 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D49 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D50 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D51 1.06563 0.00003 -0.00097 -0.00143 -0.00240 1.06324 D52 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10349 -0.00009 0.00018 -0.00133 -0.00115 -2.10463 D55 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D56 2.10349 0.00009 -0.00018 0.00133 0.00114 2.10464 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07006 0.00011 -0.00051 0.00123 0.00071 -2.06935 D59 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D60 2.07007 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.71032 0.00008 0.00128 0.01238 0.01366 1.72398 D63 -2.45957 0.00016 -0.00081 0.01121 0.01040 -2.44916 D64 -0.40275 0.00028 0.00041 0.01302 0.01343 -0.38932 D65 -1.71032 -0.00008 -0.00128 -0.01238 -0.01366 -1.72398 D66 2.45957 -0.00016 0.00081 -0.01122 -0.01041 2.44916 D67 0.40275 -0.00028 -0.00041 -0.01302 -0.01343 0.38932 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D70 -2.13864 -0.00029 0.00002 -0.00289 -0.00288 -2.14152 D71 -2.12047 0.00005 0.00088 0.00090 0.00178 -2.11870 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02407 -0.00024 0.00089 -0.00199 -0.00110 2.02297 D74 2.13865 0.00029 -0.00002 0.00289 0.00287 2.14152 D75 -2.02406 0.00024 -0.00089 0.00199 0.00110 -2.02296 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84979 -0.00005 0.00036 0.00747 0.00783 1.85762 D78 -0.24074 0.00007 0.00030 0.00735 0.00766 -0.23308 D79 -2.32288 0.00017 0.00047 0.00922 0.00970 -2.31318 D80 -1.84979 0.00005 -0.00036 -0.00747 -0.00783 -1.85762 D81 0.24073 -0.00007 -0.00030 -0.00735 -0.00766 0.23307 D82 2.32288 -0.00017 -0.00047 -0.00922 -0.00970 2.31318 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045411 0.001800 NO RMS Displacement 0.005768 0.001200 NO Predicted change in Energy=-3.113377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731608 1.294431 0.115896 2 6 0 0.627975 0.669323 1.488057 3 6 0 0.627973 -0.669311 1.488062 4 6 0 0.731606 -1.294431 0.115907 5 1 0 0.712426 2.387505 0.150298 6 1 0 0.560075 1.277860 2.385928 7 1 0 0.560072 -1.277840 2.385939 8 1 0 0.712421 -2.387504 0.150319 9 6 0 2.038584 0.778121 -0.556065 10 1 0 2.902941 1.169683 -0.011669 11 1 0 2.103687 1.168177 -1.579701 12 6 0 2.038583 -0.778129 -0.556057 13 1 0 2.902939 -1.169687 -0.011656 14 1 0 2.103687 -1.168196 -1.579689 15 6 0 -2.342758 0.000001 0.275181 16 6 0 -0.435004 -0.776495 -0.761899 17 6 0 -0.435003 0.776490 -0.761905 18 1 0 -2.237539 0.000004 1.369821 19 1 0 -0.336334 -1.187013 -1.774261 20 1 0 -0.336335 1.187000 -1.774270 21 1 0 -3.404647 0.000001 0.001204 22 8 0 -1.727004 1.142973 -0.282937 23 8 0 -1.727006 -1.142974 -0.282932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.397887 1.338634 0.000000 4 C 2.588863 2.397887 1.511398 0.000000 5 H 1.093783 2.179192 3.337794 3.682146 0.000000 6 H 2.276564 1.086785 2.145285 3.434982 2.500513 7 H 3.434982 2.145285 1.086785 2.276564 4.296051 8 H 3.682147 3.337794 2.179192 1.093783 4.775009 9 C 1.557656 2.485978 2.874602 2.540711 2.201763 10 H 2.178652 2.770381 3.287335 3.286767 2.511510 11 H 2.184854 3.440598 3.868496 3.289701 2.532837 12 C 2.540711 2.874602 2.485978 1.557656 3.504122 13 H 3.286765 3.287333 2.770379 2.178652 4.180692 14 H 3.289702 3.868497 3.440598 2.184855 4.191834 15 C 3.339558 3.277851 3.277850 3.339556 3.879422 16 C 2.533820 2.877953 2.490730 1.549122 3.487061 17 C 1.549122 2.490730 2.877953 2.533820 2.178090 18 H 3.473285 2.945020 2.945017 3.473281 3.986188 19 H 3.297083 3.875383 3.441026 2.173653 4.192971 20 H 2.173654 3.441026 3.875383 3.297085 2.499014 21 H 4.335586 4.349800 4.349799 4.335585 4.761585 22 O 2.495351 2.984407 3.459296 3.484936 2.772610 23 O 3.484938 3.459300 2.984410 2.495352 4.313096 6 7 8 9 10 6 H 0.000000 7 H 2.555700 0.000000 8 H 4.296051 2.500513 0.000000 9 C 3.330323 3.881799 3.504122 0.000000 10 H 3.353983 4.150655 4.180694 1.093984 0.000000 11 H 4.256875 4.908365 4.191832 1.097366 1.759981 12 C 3.881798 3.330323 2.201763 1.556251 2.199420 13 H 4.150652 3.353981 2.511510 2.199420 2.339370 14 H 4.908365 4.256875 2.532837 2.200044 2.926289 15 C 3.809805 3.809803 3.879419 4.526875 5.382174 16 C 3.888364 3.339223 2.178090 2.928795 3.936030 17 C 3.339222 3.888363 3.487061 2.482138 3.443738 18 H 3.239141 3.239137 3.986182 4.753918 5.449882 19 H 4.917959 4.256649 2.499015 3.314512 4.376488 20 H 4.256648 4.917959 4.192972 2.700268 3.687814 21 H 4.799880 4.799878 4.761582 5.526733 6.415138 22 O 3.517352 4.267781 4.313094 3.793068 4.637962 23 O 4.267786 3.517355 2.772610 4.236139 5.182507 11 12 13 14 15 11 H 0.000000 12 C 2.200044 0.000000 13 H 2.926291 1.093984 0.000000 14 H 2.336373 1.097366 1.759981 0.000000 15 C 4.957428 4.526874 5.382172 4.957429 0.000000 16 C 3.300833 2.482138 3.443738 2.695768 2.306080 17 C 2.695767 2.928796 3.936031 3.300837 2.306081 18 H 5.376854 4.753916 5.449878 5.376853 1.099685 19 H 3.396833 2.700266 3.687813 2.447839 3.104022 20 H 2.447839 3.314516 4.376492 3.396839 3.104022 21 H 5.848558 5.526733 6.415136 5.848560 1.096664 22 O 4.044307 4.236139 5.182505 4.658032 1.413165 23 O 4.658029 3.793068 4.637962 4.044308 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552985 0.000000 18 H 2.897640 2.897641 0.000000 19 H 1.096876 2.211322 3.861198 0.000000 20 H 2.211322 1.096876 3.861198 2.374013 0.000000 21 H 3.162918 3.162918 1.798681 3.738426 3.738424 22 O 2.362843 1.425828 2.073315 3.096264 2.039601 23 O 1.425828 2.362843 2.073315 2.039601 3.096261 21 22 23 21 H 0.000000 22 O 2.049782 0.000000 23 O 2.049782 2.285948 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 -0.730988 -1.294431 0.107622 2 6 0 -0.636755 -0.669320 1.480459 3 6 0 -0.636754 0.669314 1.480461 4 6 0 -0.730986 1.294431 0.107627 5 1 0 -0.712041 -2.387505 0.142157 6 1 0 -0.575006 -1.277855 2.378776 7 1 0 -0.575004 1.277845 2.378781 8 1 0 -0.712038 2.387504 0.142167 9 6 0 -2.033331 -0.778123 -0.573276 10 1 0 -2.901396 -1.169684 -0.034813 11 1 0 -2.091421 -1.168181 -1.597333 12 6 0 -2.033330 0.778127 -0.573272 13 1 0 -2.901395 1.169686 -0.034804 14 1 0 -2.091422 1.168191 -1.597327 15 6 0 2.342215 0.000000 0.287958 16 6 0 0.441609 0.776493 -0.762167 17 6 0 0.441609 -0.776492 -0.762169 18 1 0 2.229501 0.000000 1.381851 19 1 0 0.349874 1.187009 -1.775182 20 1 0 0.349876 -1.187004 -1.775185 21 1 0 3.405955 -0.000001 0.021260 22 8 0 1.730298 -1.142974 -0.274362 23 8 0 1.730300 1.142974 -0.274363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401233 1.1612031 1.0588836 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 674.8119420154 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701021 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 0.000091006 0.000002507 0.000342849 2 6 -0.000130859 0.000139939 -0.000073857 3 6 -0.000130862 -0.000139945 -0.000073845 4 6 0.000091010 -0.000002536 0.000342837 5 1 0.000005229 0.000089836 -0.000029076 6 1 0.000003284 -0.000024592 -0.000076540 7 1 0.000003285 0.000024595 -0.000076546 8 1 0.000005236 -0.000089825 -0.000029069 9 6 -0.000250096 -0.000136889 -0.000059058 10 1 0.000019164 0.000070055 0.000044322 11 1 0.000038985 0.000046440 -0.000024516 12 6 -0.000250097 0.000136896 -0.000059023 13 1 0.000019176 -0.000070057 0.000044305 14 1 0.000038972 -0.000046448 -0.000024518 15 6 -0.000235386 0.000000031 0.000267625 16 6 -0.000250681 -0.000268117 -0.000239085 17 6 -0.000250694 0.000268124 -0.000239035 18 1 0.000110054 -0.000000004 0.000057576 19 1 -0.000015800 -0.000036143 -0.000066509 20 1 -0.000015794 0.000036161 -0.000066502 21 1 0.000063380 0.000000013 -0.000272876 22 8 0.000520721 0.000200066 0.000155245 23 8 0.000520768 -0.000200106 0.000155297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520768 RMS 0.000163596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389465 RMS 0.000088603 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2463D-01 Trust test= 9.85D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01054 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09661 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15059 0.16000 Eigenvalues --- 0.16866 0.18519 0.21743 0.23611 0.24235 Eigenvalues --- 0.25346 0.25538 0.27290 0.28069 0.28747 Eigenvalues --- 0.29838 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37307 0.39088 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00136832D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98026 0.03874 -0.01901 Iteration 1 RMS(Cart)= 0.00124652 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R2 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R3 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R4 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R5 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R6 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R7 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R8 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R18 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 A1 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A2 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A3 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A4 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A5 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A6 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A7 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A8 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A9 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A10 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A11 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A12 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A16 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A19 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A20 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A21 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A22 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A23 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A24 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 A32 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A33 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A34 1.89995 -0.00010 0.00013 -0.00088 -0.00076 1.89920 A35 1.89995 -0.00010 0.00013 -0.00088 -0.00076 1.89920 A36 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98692 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00024 -0.00006 -0.00200 -0.00206 1.98692 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89612 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89612 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D2 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D3 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D4 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D5 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D6 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D7 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D8 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D9 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D10 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D11 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D12 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D13 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D14 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D15 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D16 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D17 -3.09198 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D18 1.09933 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D19 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D20 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D21 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D22 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D23 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D24 3.12806 -0.00005 -0.00001 -0.00144 -0.00144 3.12662 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14149 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D27 3.14149 0.00004 0.00002 0.00002 0.00004 3.14153 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D30 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D31 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D32 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D33 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D34 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D35 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D36 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D37 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07833 D38 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D39 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D40 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D41 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D42 -3.07865 0.00000 0.00003 0.00000 0.00004 -3.07861 D43 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D44 0.94508 0.00001 -0.00005 0.00047 0.00042 0.94550 D45 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D46 -1.09933 0.00005 -0.00002 0.00181 0.00180 -1.09753 D47 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D48 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D49 1.05925 0.00004 0.00007 0.00155 0.00161 1.06087 D50 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D51 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D52 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D55 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D56 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D59 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D60 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.72398 0.00001 0.00008 0.00561 0.00569 1.72967 D63 -2.44916 0.00016 -0.00042 0.00673 0.00630 -2.44286 D64 -0.38932 0.00005 -0.00015 0.00549 0.00534 -0.38397 D65 -1.72398 -0.00001 -0.00008 -0.00561 -0.00569 -1.72967 D66 2.44916 -0.00016 0.00042 -0.00673 -0.00630 2.44286 D67 0.38932 -0.00005 0.00015 -0.00550 -0.00534 0.38398 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11870 0.00011 -0.00020 0.00141 0.00120 2.11991 D70 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D71 -2.11870 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02297 0.00013 0.00026 0.00107 0.00134 2.02430 D74 2.14152 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D75 -2.02296 -0.00013 -0.00026 -0.00107 -0.00134 -2.02430 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85762 -0.00004 -0.00006 0.00189 0.00183 1.85945 D78 -0.23308 0.00004 -0.00007 0.00326 0.00319 -0.22988 D79 -2.31318 -0.00002 -0.00006 0.00223 0.00216 -2.31102 D80 -1.85762 0.00004 0.00006 -0.00189 -0.00183 -1.85945 D81 0.23307 -0.00004 0.00007 -0.00326 -0.00319 0.22988 D82 2.31318 0.00002 0.00006 -0.00223 -0.00216 2.31102 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005739 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-4.985180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732034 1.294664 0.115783 2 6 0 0.627047 0.669390 1.487391 3 6 0 0.627046 -0.669378 1.487396 4 6 0 0.732032 -1.294664 0.115794 5 1 0 0.713106 2.387916 0.150078 6 1 0 0.558263 1.277473 2.385336 7 1 0 0.558260 -1.277453 2.385348 8 1 0 0.713102 -2.387915 0.150098 9 6 0 2.038584 0.778060 -0.556437 10 1 0 2.903020 1.169606 -0.011894 11 1 0 2.103890 1.168347 -1.580041 12 6 0 2.038583 -0.778068 -0.556429 13 1 0 2.903018 -1.169609 -0.011882 14 1 0 2.103890 -1.168365 -1.580030 15 6 0 -2.341910 0.000002 0.276303 16 6 0 -0.434798 -0.776965 -0.762034 17 6 0 -0.434798 0.776960 -0.762040 18 1 0 -2.239931 0.000005 1.371516 19 1 0 -0.337432 -1.188069 -1.774489 20 1 0 -0.337432 1.188055 -1.774498 21 1 0 -3.402877 0.000002 -0.001833 22 8 0 -1.724874 1.143304 -0.279937 23 8 0 -1.724876 -1.143305 -0.279930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511059 0.000000 3 C 2.397876 1.338768 0.000000 4 C 2.589329 2.397876 1.511059 0.000000 5 H 1.093953 2.179253 3.338094 3.682788 0.000000 6 H 2.276261 1.086648 2.145054 3.434663 2.500688 7 H 3.434663 2.145054 1.086648 2.276261 4.295968 8 H 3.682788 3.338094 2.179253 1.093953 4.775831 9 C 1.557509 2.486257 2.874851 2.540701 2.201747 10 H 2.178330 2.770942 3.287824 3.286658 2.511222 11 H 2.184894 3.440808 3.868782 3.290027 2.532773 12 C 2.540701 2.874851 2.486257 1.557509 3.504211 13 H 3.286657 3.287823 2.770941 2.178330 4.180661 14 H 3.290028 3.868782 3.440808 2.184895 4.192217 15 C 3.339319 3.275595 3.275594 3.339317 3.879586 16 C 2.534504 2.877390 2.489784 1.549221 3.487994 17 C 1.549221 2.489784 2.877389 2.534504 2.178261 18 H 3.476433 2.946365 2.946363 3.476430 3.989293 19 H 3.298613 3.875594 3.440807 2.174462 4.194669 20 H 2.174462 3.440807 3.875594 3.298614 2.499457 21 H 4.334451 4.348121 4.348120 4.334451 4.760937 22 O 2.493171 2.979862 3.455548 3.483774 2.770870 23 O 3.483775 3.455551 2.979864 2.493172 4.312561 6 7 8 9 10 6 H 0.000000 7 H 2.554927 0.000000 8 H 4.295968 2.500688 0.000000 9 C 3.330885 3.882086 3.504211 0.000000 10 H 3.355031 4.151236 4.180662 1.094113 0.000000 11 H 4.257357 4.908688 4.192216 1.097431 1.760027 12 C 3.882085 3.330885 2.201747 1.556127 2.199364 13 H 4.151234 3.355030 2.511222 2.199364 2.339215 14 H 4.908688 4.257357 2.532772 2.200131 2.926391 15 C 3.806699 3.806697 3.879584 4.526318 5.381479 16 C 3.887522 3.338063 2.178261 2.928822 3.936100 17 C 3.338062 3.887522 3.487994 2.481913 3.443533 18 H 3.238772 3.238769 3.989289 4.756896 5.452681 19 H 4.917856 4.256112 2.499458 3.315835 4.377887 20 H 4.256112 4.917856 4.194670 2.701337 3.688854 21 H 4.798034 4.798033 4.760936 5.524713 6.413455 22 O 3.512036 4.263392 4.312560 3.791237 4.635725 23 O 4.263395 3.512039 2.770870 4.234588 5.180620 11 12 13 14 15 11 H 0.000000 12 C 2.200131 0.000000 13 H 2.926392 1.094113 0.000000 14 H 2.336712 1.097431 1.760027 0.000000 15 C 4.957437 4.526318 5.381478 4.957437 0.000000 16 C 3.301260 2.481913 3.443532 2.695783 2.306273 17 C 2.695783 2.928822 3.936100 3.301262 2.306273 18 H 5.380101 4.756895 5.452679 5.380101 1.099950 19 H 3.398611 2.701336 3.688853 2.449133 3.104061 20 H 2.449134 3.315838 4.377889 3.398615 3.104060 21 H 5.846388 5.524713 6.413454 5.846389 1.096818 22 O 4.043555 4.234588 5.180619 4.657627 1.413250 23 O 4.657625 3.791237 4.635725 4.043555 1.413250 16 17 18 19 20 16 C 0.000000 17 C 1.553925 0.000000 18 H 2.900728 2.900729 0.000000 19 H 1.097064 2.212661 3.863725 0.000000 20 H 2.212661 1.097065 3.863725 2.376124 0.000000 21 H 3.160866 3.160866 1.799592 3.735073 3.735072 22 O 2.363080 1.425107 2.073575 3.097415 2.039782 23 O 1.425107 2.363080 2.073575 2.039782 3.097414 21 22 23 21 H 0.000000 22 O 2.049433 0.000000 23 O 2.049432 2.286609 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 -0.730906 -1.294665 0.107932 2 6 0 -0.633727 -0.669386 1.480113 3 6 0 -0.633726 0.669382 1.480115 4 6 0 -0.730905 1.294664 0.107936 5 1 0 -0.712173 -2.387916 0.142337 6 1 0 -0.570053 -1.277467 2.378438 7 1 0 -0.570052 1.277460 2.378441 8 1 0 -0.712171 2.387915 0.142344 9 6 0 -2.033610 -0.778062 -0.571714 10 1 0 -2.901130 -1.169607 -0.032098 11 1 0 -2.093089 -1.168353 -1.595672 12 6 0 -2.033609 0.778065 -0.571711 13 1 0 -2.901129 1.169608 -0.032093 14 1 0 -2.093090 1.168359 -1.595668 15 6 0 2.342074 0.000000 0.285940 16 6 0 0.440902 0.776963 -0.763236 17 6 0 0.440902 -0.776962 -0.763238 18 1 0 2.233864 0.000000 1.380555 19 1 0 0.349299 1.188063 -1.776230 20 1 0 0.349300 -1.188060 -1.776232 21 1 0 3.404606 0.000000 0.013846 22 8 0 1.728215 -1.143305 -0.273799 23 8 0 1.728216 1.143305 -0.273800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400988 1.1621972 1.0594346 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 674.9015006818 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000429 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707277 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 0.000076691 0.000025775 0.000002289 2 6 -0.000024637 -0.000092611 0.000002958 3 6 -0.000024651 0.000092609 0.000002959 4 6 0.000076700 -0.000025780 0.000002284 5 1 -0.000004329 -0.000021960 -0.000017275 6 1 -0.000011772 0.000043442 -0.000011479 7 1 -0.000011772 -0.000043440 -0.000011481 8 1 -0.000004328 0.000021958 -0.000017273 9 6 -0.000059422 -0.000034001 0.000038830 10 1 -0.000006991 0.000023166 -0.000015946 11 1 0.000009976 0.000025405 0.000013925 12 6 -0.000059428 0.000034000 0.000038850 13 1 -0.000006984 -0.000023166 -0.000015957 14 1 0.000009972 -0.000025409 0.000013922 15 6 -0.000412133 0.000000016 0.000181708 16 6 0.000019163 0.000047202 -0.000166857 17 6 0.000019158 -0.000047192 -0.000166838 18 1 0.000072858 -0.000000006 -0.000132838 19 1 -0.000001060 0.000042368 0.000021518 20 1 -0.000001057 -0.000042359 0.000021530 21 1 0.000080827 0.000000007 -0.000077633 22 8 0.000131598 0.000127964 0.000146381 23 8 0.000131620 -0.000127989 0.000146424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412133 RMS 0.000082303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131904 RMS 0.000032143 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.26D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3941D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06684 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15286 0.16000 Eigenvalues --- 0.16853 0.18523 0.21835 0.23935 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28818 Eigenvalues --- 0.29993 0.32707 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33197 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35549 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39452 0.52138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.31474955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39835 -0.35915 -0.06171 0.02251 Iteration 1 RMS(Cart)= 0.00119920 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R3 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R6 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 A1 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A2 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A3 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A4 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A5 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A6 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A7 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A8 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A9 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A10 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A11 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A12 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A15 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A20 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A21 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A24 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A34 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A35 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00060 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D2 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D3 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D4 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D5 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D6 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D7 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D8 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D9 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D10 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D11 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D12 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D13 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D14 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D15 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D16 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D17 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D18 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D19 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10408 D20 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D21 -1.06087 0.00000 -0.00056 -0.00018 -0.00073 -1.06160 D22 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D23 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D24 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D27 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D30 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D31 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D32 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D33 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D34 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D35 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D36 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D37 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D38 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D39 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D40 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D41 1.08183 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D42 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D43 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D44 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D45 3.09342 0.00001 0.00082 -0.00018 0.00065 3.09407 D46 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D47 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D48 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D49 1.06087 0.00000 0.00056 0.00018 0.00074 1.06160 D50 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D51 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06470 D52 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D55 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D56 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06923 0.00000 0.00024 -0.00014 0.00009 -2.06913 D59 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D60 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.72967 -0.00003 0.00239 0.00256 0.00495 1.73462 D63 -2.44286 0.00007 0.00318 0.00271 0.00589 -2.43697 D64 -0.38397 0.00007 0.00252 0.00361 0.00613 -0.37785 D65 -1.72967 0.00003 -0.00239 -0.00256 -0.00495 -1.73462 D66 2.44286 -0.00007 -0.00318 -0.00271 -0.00589 2.43697 D67 0.38398 -0.00007 -0.00252 -0.00361 -0.00613 0.37785 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D70 -2.13898 0.00006 0.00089 0.00044 0.00134 -2.13764 D71 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D74 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D75 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85945 0.00002 0.00092 0.00202 0.00294 1.86239 D78 -0.22988 0.00003 0.00148 0.00210 0.00358 -0.22631 D79 -2.31102 0.00003 0.00109 0.00217 0.00326 -2.30775 D80 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86239 D81 0.22988 -0.00003 -0.00148 -0.00210 -0.00357 0.22631 D82 2.31102 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008136 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-1.500838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732750 1.294642 0.115706 2 6 0 0.627369 0.669404 1.487182 3 6 0 0.627368 -0.669392 1.487188 4 6 0 0.732748 -1.294642 0.115717 5 1 0 0.713843 2.387933 0.149791 6 1 0 0.557795 1.277615 2.384950 7 1 0 0.557793 -1.277596 2.384961 8 1 0 0.713840 -2.387933 0.149811 9 6 0 2.038946 0.778009 -0.556746 10 1 0 2.903514 1.169728 -0.012454 11 1 0 2.104061 1.168544 -1.580286 12 6 0 2.038945 -0.778016 -0.556739 13 1 0 2.903512 -1.169731 -0.012444 14 1 0 2.104060 -1.168560 -1.580276 15 6 0 -2.343030 0.000002 0.276572 16 6 0 -0.434681 -0.777024 -0.761540 17 6 0 -0.434680 0.777017 -0.761547 18 1 0 -2.244236 0.000006 1.371952 19 1 0 -0.338408 -1.188063 -1.774143 20 1 0 -0.338408 1.188048 -1.774153 21 1 0 -3.402865 0.000002 -0.005788 22 8 0 -1.723643 1.143572 -0.277074 23 8 0 -1.723644 -1.143573 -0.277066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.397812 1.338796 0.000000 4 C 2.589285 2.397812 1.510952 0.000000 5 H 1.093985 2.179320 3.338165 3.682781 0.000000 6 H 2.276042 1.086623 2.145147 3.434609 2.500618 7 H 3.434609 2.145147 1.086623 2.276042 4.296096 8 H 3.682781 3.338165 2.179320 1.093985 4.775865 9 C 1.557321 2.486360 2.874924 2.540520 2.201579 10 H 2.178128 2.771294 3.288180 3.286605 2.510977 11 H 2.184670 3.440802 3.868853 3.290017 2.532347 12 C 2.540520 2.874924 2.486360 1.557321 3.504043 13 H 3.286604 3.288179 2.771293 2.178128 4.180663 14 H 3.290017 3.868853 3.440802 2.184670 4.192192 15 C 3.341017 3.276728 3.276727 3.341017 3.881077 16 C 2.534612 2.876952 2.489239 1.549323 3.488063 17 C 1.549323 2.489239 2.876952 2.534612 2.178231 18 H 3.480903 2.950845 2.950845 3.480902 3.993257 19 H 3.298899 3.875455 3.440642 2.174927 4.194818 20 H 2.174927 3.440642 3.875455 3.298899 2.499702 21 H 4.335224 4.349694 4.349694 4.335224 4.761691 22 O 2.492181 2.977363 3.453507 3.483250 2.769835 23 O 3.483251 3.453508 2.977364 2.492181 4.312201 6 7 8 9 10 6 H 0.000000 7 H 2.555211 0.000000 8 H 4.296096 2.500618 0.000000 9 C 3.331215 3.882392 3.504043 0.000000 10 H 3.355829 4.152036 4.180664 1.094155 0.000000 11 H 4.257456 4.908944 4.192192 1.097448 1.759893 12 C 3.882392 3.331215 2.201579 1.556025 2.199416 13 H 4.152035 3.355828 2.510977 2.199416 2.339459 14 H 4.908944 4.257456 2.532347 2.200224 2.926565 15 C 3.806880 3.806880 3.881076 4.527850 5.383123 16 C 3.886766 3.337072 2.178231 2.928975 3.936307 17 C 3.337071 3.886766 3.488063 2.482090 3.443676 18 H 3.241887 3.241886 3.993256 4.761388 5.457487 19 H 4.917398 4.255507 2.499702 3.316520 4.378674 20 H 4.255506 4.917398 4.194818 2.702225 3.689712 21 H 4.799453 4.799452 4.761691 5.524686 6.413947 22 O 3.508461 4.260684 4.312201 3.790637 4.634791 23 O 4.260686 3.508462 2.769835 4.234121 5.179958 11 12 13 14 15 11 H 0.000000 12 C 2.200224 0.000000 13 H 2.926565 1.094155 0.000000 14 H 2.337104 1.097448 1.759893 0.000000 15 C 4.958834 4.527850 5.383123 4.958834 0.000000 16 C 3.301634 2.482090 3.443675 2.696078 2.307215 17 C 2.696078 2.928976 3.936307 3.301635 2.307215 18 H 5.384132 4.761387 5.457486 5.384132 1.099825 19 H 3.399534 2.702225 3.689711 2.450228 3.104100 20 H 2.450228 3.316521 4.378674 3.399536 3.104100 21 H 5.845577 5.524686 6.413947 5.845577 1.096803 22 O 4.043551 4.234121 5.179958 4.657853 1.413477 23 O 4.657853 3.790637 4.634791 4.043551 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554041 0.000000 18 H 2.903455 2.903455 0.000000 19 H 1.097081 2.212727 3.865436 0.000000 20 H 2.212727 1.097081 3.865436 2.376111 0.000000 21 H 3.159912 3.159912 1.800163 3.732221 3.732220 22 O 2.363221 1.424956 2.073173 3.097839 2.040122 23 O 1.424956 2.363221 2.073173 2.040122 3.097839 21 22 23 21 H 0.000000 22 O 2.049667 0.000000 23 O 2.049667 2.287144 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731207 -1.294642 0.107936 2 6 0 -0.632554 -0.669399 1.479910 3 6 0 -0.632554 0.669397 1.479911 4 6 0 -0.731207 1.294642 0.107937 5 1 0 -0.712467 -2.387933 0.142117 6 1 0 -0.567384 -1.277607 2.378011 7 1 0 -0.567384 1.277604 2.378012 8 1 0 -0.712466 2.387933 0.142120 9 6 0 -2.034089 -0.778012 -0.570917 10 1 0 -2.901316 -1.169729 -0.030871 11 1 0 -2.094183 -1.168551 -1.594763 12 6 0 -2.034089 0.778013 -0.570916 13 1 0 -2.901316 1.169730 -0.030869 14 1 0 -2.094183 1.168553 -1.594761 15 6 0 2.343746 0.000000 0.283882 16 6 0 0.440512 0.777021 -0.763581 17 6 0 0.440512 -0.777020 -0.763582 18 1 0 2.239581 0.000000 1.378764 19 1 0 0.349207 1.188056 -1.776645 20 1 0 0.349208 -1.188055 -1.776646 21 1 0 3.404953 0.000000 0.006724 22 8 0 1.727083 -1.143572 -0.272792 23 8 0 1.727083 1.143572 -0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404756 1.1623324 1.0593508 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 674.9093617462 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011677 0.000040222 -0.000100310 2 6 -0.000013763 -0.000119886 0.000036041 3 6 -0.000013770 0.000119891 0.000036039 4 6 0.000011685 -0.000040220 -0.000100314 5 1 -0.000003062 -0.000042659 0.000003863 6 1 -0.000004286 0.000033153 0.000014013 7 1 -0.000004286 -0.000033155 0.000014016 8 1 -0.000003063 0.000042654 0.000003863 9 6 0.000019808 0.000026093 0.000028248 10 1 -0.000014598 -0.000007303 -0.000019011 11 1 0.000002769 -0.000002503 0.000007373 12 6 0.000019803 -0.000026097 0.000028253 13 1 -0.000014596 0.000007303 -0.000019013 14 1 0.000002768 0.000002503 0.000007371 15 6 0.000024389 0.000000006 -0.000003763 16 6 0.000043394 0.000164543 -0.000032576 17 6 0.000043390 -0.000164534 -0.000032568 18 1 -0.000027569 -0.000000005 -0.000056077 19 1 0.000001672 0.000025190 0.000025507 20 1 0.000001675 -0.000025187 0.000025515 21 1 0.000043812 0.000000002 -0.000007391 22 8 -0.000063928 0.000090645 0.000070447 23 8 -0.000063921 -0.000090654 0.000070471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164543 RMS 0.000049701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110024 RMS 0.000020987 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0997D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24127 0.24231 Eigenvalues --- 0.25538 0.25944 0.27386 0.28070 0.28665 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35728 0.35946 0.36215 0.37019 Eigenvalues --- 0.39111 0.39617 0.52328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53044022D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34802 -0.40178 0.04210 0.01155 0.00011 Iteration 1 RMS(Cart)= 0.00072551 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R3 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R6 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00008 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A2 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A3 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A4 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A5 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A6 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A7 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A8 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A9 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A10 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A11 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A20 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A24 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 D1 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D2 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D3 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D4 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D5 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D6 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D7 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D8 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D9 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D10 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D11 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D12 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D13 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D14 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D15 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D16 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D17 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D18 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D19 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D20 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D21 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D22 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D23 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D24 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D27 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D30 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D31 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D32 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D33 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D34 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D35 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D36 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D37 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D38 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D39 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D40 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D41 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D42 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D43 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D44 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D45 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D46 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D47 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D48 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D49 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D50 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D51 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D52 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D56 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D59 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D60 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D63 -2.43697 0.00001 0.00159 0.00148 0.00307 -2.43389 D64 -0.37785 0.00001 0.00169 0.00129 0.00298 -0.37487 D65 -1.73462 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D66 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D67 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D71 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D78 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D79 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30603 D80 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D81 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D82 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30603 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.105232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733108 1.294556 0.115650 2 6 0 0.627690 0.669380 1.487229 3 6 0 0.627689 -0.669369 1.487235 4 6 0 0.733107 -1.294556 0.115661 5 1 0 0.714140 2.387804 0.149705 6 1 0 0.557906 1.277773 2.384890 7 1 0 0.557904 -1.277754 2.384901 8 1 0 0.714137 -2.387804 0.149725 9 6 0 2.039188 0.777986 -0.556956 10 1 0 2.903857 1.169735 -0.012884 11 1 0 2.104158 1.168522 -1.580506 12 6 0 2.039187 -0.777994 -0.556950 13 1 0 2.903856 -1.169739 -0.012874 14 1 0 2.104156 -1.168538 -1.580496 15 6 0 -2.343576 0.000002 0.276508 16 6 0 -0.434691 -0.776907 -0.761080 17 6 0 -0.434690 0.776901 -0.761087 18 1 0 -2.247203 0.000007 1.372022 19 1 0 -0.338933 -1.187814 -1.773759 20 1 0 -0.338932 1.187799 -1.773769 21 1 0 -3.402709 0.000002 -0.008297 22 8 0 -1.723200 1.143824 -0.275653 23 8 0 -1.723201 -1.143825 -0.275643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 H 1.093943 2.179317 3.338078 3.682566 0.000000 6 H 2.276055 1.086650 2.145231 3.434672 2.500526 7 H 3.434672 2.145231 1.086650 2.276055 4.296141 8 H 3.682566 3.338078 2.179317 1.093943 4.775608 9 C 1.557269 2.486527 2.875045 2.540412 2.201508 10 H 2.178130 2.771576 3.288404 3.286550 2.510974 11 H 2.184630 3.440945 3.868958 3.289911 2.532278 12 C 2.540412 2.875045 2.486527 1.557269 3.503910 13 H 3.286550 3.288404 2.771576 2.178130 4.180598 14 H 3.289911 3.868958 3.440945 2.184630 4.192053 15 C 3.341815 3.277549 3.277549 3.341815 3.881662 16 C 2.534436 2.876681 2.489003 1.549318 3.487798 17 C 1.549318 2.489002 2.876681 2.534436 2.178155 18 H 3.483760 2.954038 2.954038 3.483759 3.995646 19 H 3.298681 3.875251 3.440526 2.174988 4.194487 20 H 2.174988 3.440526 3.875251 3.298682 2.499745 21 H 4.335461 4.350722 4.350722 4.335461 4.761829 22 O 2.491844 2.976496 3.452842 3.483140 2.769303 23 O 3.483140 3.452842 2.976496 2.491844 4.312071 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.331433 3.882627 3.503910 0.000000 10 H 3.356260 4.152478 4.180598 1.094137 0.000000 11 H 4.257605 4.909137 4.192053 1.097449 1.759819 12 C 3.882627 3.331433 2.201508 1.555980 2.199388 13 H 4.152478 3.356260 2.510974 2.199388 2.339474 14 H 4.909137 4.257605 2.532278 2.200184 2.926509 15 C 3.807436 3.807436 3.881662 4.528635 5.384011 16 C 3.886398 3.336658 2.178155 2.929067 3.936384 17 C 3.336658 3.886398 3.487798 2.482285 3.443838 18 H 3.244569 3.244568 3.995645 4.764384 5.460737 19 H 4.917093 4.255216 2.499745 3.316691 4.378859 20 H 4.255216 4.917093 4.194487 2.702597 3.690084 21 H 4.800679 4.800679 4.761829 5.524539 6.414131 22 O 3.507117 4.259815 4.312071 3.790584 4.634585 23 O 4.259815 3.507118 2.769303 4.234155 5.179891 11 12 13 14 15 11 H 0.000000 12 C 2.200184 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337060 1.097449 1.759819 0.000000 15 C 4.959463 4.528635 5.384011 4.959463 0.000000 16 C 3.301803 2.482285 3.443838 2.696398 2.307384 17 C 2.696398 2.929067 3.936384 3.301803 2.307384 18 H 5.386761 4.764384 5.460737 5.386760 1.099744 19 H 3.399758 2.702597 3.690084 2.450797 3.103723 20 H 2.450797 3.316691 4.378859 3.399759 3.103723 21 H 5.844901 5.524539 6.414131 5.844901 1.096758 22 O 4.043751 4.234155 5.179891 4.658143 1.413533 23 O 4.658142 3.790584 4.634585 4.043750 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904982 2.904982 0.000000 19 H 1.097056 2.212415 3.866309 0.000000 20 H 2.212415 1.097056 3.866309 2.375613 0.000000 21 H 3.159020 3.159020 1.800132 3.730213 3.730213 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 -1.294556 0.107858 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.632222 0.669374 1.479901 4 6 0 -0.731374 1.294556 0.107858 5 1 0 -0.712561 -2.387804 0.142003 6 1 0 -0.566539 -1.277764 2.377874 7 1 0 -0.566539 1.277763 2.377875 8 1 0 -0.712560 2.387804 0.142004 9 6 0 -2.034367 -0.777990 -0.570710 10 1 0 -2.901513 -1.169737 -0.030592 11 1 0 -2.094661 -1.168530 -1.594545 12 6 0 -2.034367 0.777990 -0.570710 13 1 0 -2.901513 1.169737 -0.030591 14 1 0 -2.094661 1.168530 -1.594544 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243167 0.000000 1.377825 19 1 0 0.349286 1.187807 -1.776645 20 1 0 0.349286 -1.187806 -1.776645 21 1 0 3.404966 0.000000 0.002799 22 8 0 1.726696 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066136581 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002097 0.000024189 -0.000058759 2 6 -0.000001432 -0.000043762 0.000021322 3 6 -0.000001435 0.000043763 0.000021321 4 6 -0.000002095 -0.000024188 -0.000058761 5 1 -0.000002364 -0.000015236 0.000005303 6 1 -0.000001155 0.000010986 0.000005536 7 1 -0.000001155 -0.000010987 0.000005537 8 1 -0.000002365 0.000015235 0.000005303 9 6 0.000011661 0.000031720 0.000011113 10 1 -0.000009770 -0.000003293 -0.000003651 11 1 -0.000003074 -0.000002707 0.000004394 12 6 0.000011660 -0.000031723 0.000011116 13 1 -0.000009770 0.000003294 -0.000003651 14 1 -0.000003074 0.000002708 0.000004394 15 6 0.000004485 0.000000000 -0.000061595 16 6 0.000055678 0.000082398 -0.000014500 17 6 0.000055676 -0.000082397 -0.000014497 18 1 -0.000010321 -0.000000001 -0.000002742 19 1 0.000008482 0.000007028 0.000005070 20 1 0.000008482 -0.000007026 0.000005072 21 1 -0.000015843 0.000000002 0.000024738 22 8 -0.000045089 -0.000011813 0.000043965 23 8 -0.000045086 0.000011811 0.000043971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082398 RMS 0.000026920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067075 RMS 0.000011625 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04596 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07568 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10439 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25842 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39452 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19810856D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13292 -0.03294 -0.19081 0.08492 0.00592 Iteration 1 RMS(Cart)= 0.00014852 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R3 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R6 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A2 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 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 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A6 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A7 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A8 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A9 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A10 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A11 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A12 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A24 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D2 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D3 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D4 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D5 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D6 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D7 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D8 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D9 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D10 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D11 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D12 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D13 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D14 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D15 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D16 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D17 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D18 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D19 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D20 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D21 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D22 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D23 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D24 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D27 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D30 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D31 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D32 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D33 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D34 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D35 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D36 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D37 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D38 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D39 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D40 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D41 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D42 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D43 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D44 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D45 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D46 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D47 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D48 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D49 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D50 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D51 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D52 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D56 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D59 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D60 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D63 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D64 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D65 -1.73774 0.00000 -0.00031 -0.00028 -0.00060 -1.73834 D66 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D67 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00031 0.00014 0.00046 1.86460 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D80 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D81 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30603 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.012357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2596 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8346 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.069 -DE/DX = 0.0 ! ! A5 A(5,1,17) 109.7826 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0766 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,6) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.2596 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,4,12) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(12,4,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.2239 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8463 -DE/DX = 0.0 ! ! A25 A(4,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(4,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(4,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8075 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.0752 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.8761 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -57.749 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 122.2998 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 57.1264 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) -122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -66.9376 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 176.3723 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 54.7007 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 57.1495 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -59.5406 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 178.7878 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 176.3907 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 59.7006 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -61.971 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -54.2164 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -177.2902 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 62.8136 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -177.8495 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 59.0767 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -60.8196 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 62.068 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -61.0058 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.098 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -179.9499 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 179.9499 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -179.0752 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 57.749 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -57.1264 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 0.8761 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -122.2998 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 122.8248 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -54.7007 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 66.9376 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -176.3723 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -178.7878 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 59.5406 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 61.971 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -176.3907 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -59.7006 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) 54.2163 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 177.2901 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 60.8196 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) -62.0681 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) 61.0057 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -179.098 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.573 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.5731 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.8797 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5473 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5653 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4518 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4785 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5653 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4518 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4785 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) -122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1256 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) -106.8077 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8639 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733108 1.294556 0.115650 2 6 0 0.627690 0.669380 1.487229 3 6 0 0.627689 -0.669369 1.487235 4 6 0 0.733107 -1.294556 0.115661 5 1 0 0.714140 2.387804 0.149705 6 1 0 0.557906 1.277773 2.384890 7 1 0 0.557904 -1.277754 2.384901 8 1 0 0.714137 -2.387804 0.149725 9 6 0 2.039188 0.777986 -0.556956 10 1 0 2.903857 1.169735 -0.012884 11 1 0 2.104158 1.168522 -1.580506 12 6 0 2.039187 -0.777994 -0.556950 13 1 0 2.903856 -1.169739 -0.012874 14 1 0 2.104156 -1.168538 -1.580496 15 6 0 -2.343576 0.000002 0.276508 16 6 0 -0.434691 -0.776907 -0.761080 17 6 0 -0.434690 0.776901 -0.761087 18 1 0 -2.247203 0.000007 1.372022 19 1 0 -0.338933 -1.187814 -1.773759 20 1 0 -0.338932 1.187799 -1.773769 21 1 0 -3.402709 0.000002 -0.008297 22 8 0 -1.723200 1.143824 -0.275653 23 8 0 -1.723201 -1.143825 -0.275643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 H 1.093943 2.179317 3.338078 3.682566 0.000000 6 H 2.276055 1.086650 2.145231 3.434672 2.500526 7 H 3.434672 2.145231 1.086650 2.276055 4.296141 8 H 3.682566 3.338078 2.179317 1.093943 4.775608 9 C 1.557269 2.486527 2.875045 2.540412 2.201508 10 H 2.178130 2.771576 3.288404 3.286550 2.510974 11 H 2.184630 3.440945 3.868958 3.289911 2.532278 12 C 2.540412 2.875045 2.486527 1.557269 3.503910 13 H 3.286550 3.288404 2.771576 2.178130 4.180598 14 H 3.289911 3.868958 3.440945 2.184630 4.192053 15 C 3.341815 3.277549 3.277549 3.341815 3.881662 16 C 2.534436 2.876681 2.489003 1.549318 3.487798 17 C 1.549318 2.489002 2.876681 2.534436 2.178155 18 H 3.483760 2.954038 2.954038 3.483759 3.995646 19 H 3.298681 3.875251 3.440526 2.174988 4.194487 20 H 2.174988 3.440526 3.875251 3.298682 2.499745 21 H 4.335461 4.350722 4.350722 4.335461 4.761829 22 O 2.491844 2.976496 3.452842 3.483140 2.769303 23 O 3.483140 3.452842 2.976496 2.491844 4.312071 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.331433 3.882627 3.503910 0.000000 10 H 3.356260 4.152478 4.180598 1.094137 0.000000 11 H 4.257605 4.909137 4.192053 1.097449 1.759819 12 C 3.882627 3.331433 2.201508 1.555980 2.199388 13 H 4.152478 3.356260 2.510974 2.199388 2.339474 14 H 4.909137 4.257605 2.532278 2.200184 2.926509 15 C 3.807436 3.807436 3.881662 4.528635 5.384011 16 C 3.886398 3.336658 2.178155 2.929067 3.936384 17 C 3.336658 3.886398 3.487798 2.482285 3.443838 18 H 3.244569 3.244568 3.995645 4.764384 5.460737 19 H 4.917093 4.255216 2.499745 3.316691 4.378859 20 H 4.255216 4.917093 4.194487 2.702597 3.690084 21 H 4.800679 4.800679 4.761829 5.524539 6.414131 22 O 3.507117 4.259815 4.312071 3.790584 4.634585 23 O 4.259815 3.507118 2.769303 4.234155 5.179891 11 12 13 14 15 11 H 0.000000 12 C 2.200184 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337060 1.097449 1.759819 0.000000 15 C 4.959463 4.528635 5.384011 4.959463 0.000000 16 C 3.301803 2.482285 3.443838 2.696398 2.307384 17 C 2.696398 2.929067 3.936384 3.301803 2.307384 18 H 5.386761 4.764384 5.460737 5.386760 1.099744 19 H 3.399758 2.702597 3.690084 2.450797 3.103723 20 H 2.450797 3.316691 4.378859 3.399759 3.103723 21 H 5.844901 5.524539 6.414131 5.844901 1.096758 22 O 4.043751 4.234155 5.179891 4.658143 1.413533 23 O 4.658142 3.790584 4.634585 4.043750 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904982 2.904982 0.000000 19 H 1.097056 2.212415 3.866309 0.000000 20 H 2.212415 1.097056 3.866309 2.375613 0.000000 21 H 3.159020 3.159020 1.800132 3.730213 3.730213 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 -1.294556 0.107858 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.632222 0.669374 1.479901 4 6 0 -0.731374 1.294556 0.107858 5 1 0 -0.712561 -2.387804 0.142003 6 1 0 -0.566539 -1.277764 2.377874 7 1 0 -0.566539 1.277763 2.377875 8 1 0 -0.712560 2.387804 0.142004 9 6 0 -2.034367 -0.777990 -0.570710 10 1 0 -2.901513 -1.169737 -0.030592 11 1 0 -2.094661 -1.168530 -1.594545 12 6 0 -2.034367 0.777990 -0.570710 13 1 0 -2.901513 1.169737 -0.030591 14 1 0 -2.094661 1.168530 -1.594544 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243167 0.000000 1.377825 19 1 0 0.349286 1.187807 -1.776645 20 1 0 0.349286 -1.187806 -1.776645 21 1 0 3.404966 0.000000 0.002799 22 8 0 1.726696 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 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 0.00018 -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 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 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-0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 48 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 52 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 53 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 58 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 59 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 62 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 64 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 65 7 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 66 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 67 8 H 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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 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31910 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082385 0.360505 -0.045469 0.008008 0.369219 -0.042708 2 C 0.360505 4.941697 0.664726 -0.045469 -0.036686 0.367828 3 C -0.045469 0.664726 4.941697 0.360505 0.006232 -0.047095 4 C 0.008008 -0.045469 0.360505 5.082385 0.000148 0.005446 5 H 0.369219 -0.036686 0.006232 0.000148 0.606830 -0.005661 6 H -0.042708 0.367828 -0.047095 0.005446 -0.005661 0.592201 7 H 0.005446 -0.047095 0.367828 -0.042708 -0.000137 -0.006758 8 H 0.000148 0.006232 -0.036686 0.369219 0.000001 -0.000137 9 C 0.327552 -0.029883 -0.030771 -0.043913 -0.036562 0.003026 10 H -0.025572 -0.004543 0.002201 0.001518 -0.002562 0.000506 11 H -0.036319 0.005205 0.000968 0.001133 -0.001858 -0.000170 12 C -0.043913 -0.030771 -0.029883 0.327552 0.005288 -0.000116 13 H 0.001518 0.002201 -0.004543 -0.025572 -0.000133 -0.000009 14 H 0.001133 0.000968 0.005205 -0.036319 -0.000157 0.000018 15 C 0.000408 0.001171 0.001171 0.000408 -0.000365 -0.000082 16 C -0.048107 -0.028431 -0.026687 0.343218 0.005480 0.000063 17 C 0.343218 -0.026687 -0.028431 -0.048107 -0.037270 0.002309 18 H 0.002649 0.001422 0.001422 0.002649 0.000090 0.000313 19 H 0.002838 0.000872 0.005960 -0.064674 -0.000193 0.000019 20 H -0.064674 0.005960 0.000872 0.002838 -0.003932 -0.000173 21 H -0.000444 0.000368 0.000368 -0.000444 -0.000004 -0.000003 22 O -0.049861 0.005344 -0.000935 0.000024 0.000432 0.000132 23 O 0.000024 -0.000935 0.005344 -0.049861 -0.000065 -0.000027 7 8 9 10 11 12 1 C 0.005446 0.000148 0.327552 -0.025572 -0.036319 -0.043913 2 C -0.047095 0.006232 -0.029883 -0.004543 0.005205 -0.030771 3 C 0.367828 -0.036686 -0.030771 0.002201 0.000968 -0.029883 4 C -0.042708 0.369219 -0.043913 0.001518 0.001133 0.327552 5 H -0.000137 0.000001 -0.036562 -0.002562 -0.001858 0.005288 6 H -0.006758 -0.000137 0.003026 0.000506 -0.000170 -0.000116 7 H 0.592201 -0.005661 -0.000116 -0.000009 0.000018 0.003026 8 H -0.005661 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.000116 0.005288 5.111681 0.367222 0.360620 0.351543 10 H -0.000009 -0.000133 0.367222 0.583397 -0.036783 -0.030269 11 H 0.000018 -0.000157 0.360620 -0.036783 0.605967 -0.032473 12 C 0.003026 -0.036562 0.351543 -0.030269 -0.032473 5.111681 13 H 0.000506 -0.002562 -0.030269 -0.009863 0.004279 0.367222 14 H -0.000170 -0.001858 -0.032473 0.004279 -0.008683 0.360620 15 C -0.000082 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.002309 -0.037270 -0.016249 0.000220 0.001435 -0.033795 17 C 0.000063 0.005480 -0.033795 0.003783 -0.005205 -0.016249 18 H 0.000313 0.000090 -0.000086 0.000001 -0.000003 -0.000086 19 H -0.000173 -0.003932 0.000491 0.000020 -0.000441 0.000160 20 H 0.000019 -0.000193 0.000160 -0.000230 0.006535 0.000491 21 H -0.000003 -0.000004 0.000014 0.000000 0.000000 0.000014 22 O -0.000027 -0.000065 0.002811 -0.000061 0.000069 0.000215 23 O 0.000132 0.000432 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.001518 0.001133 0.000408 -0.048107 0.343218 0.002649 2 C 0.002201 0.000968 0.001171 -0.028431 -0.026687 0.001422 3 C -0.004543 0.005205 0.001171 -0.026687 -0.028431 0.001422 4 C -0.025572 -0.036319 0.000408 0.343218 -0.048107 0.002649 5 H -0.000133 -0.000157 -0.000365 0.005480 -0.037270 0.000090 6 H -0.000009 0.000018 -0.000082 0.000063 0.002309 0.000313 7 H 0.000506 -0.000170 -0.000082 0.002309 0.000063 0.000313 8 H -0.002562 -0.001858 -0.000365 -0.037270 0.005480 0.000090 9 C -0.030269 -0.032473 -0.000047 -0.016249 -0.033795 -0.000086 10 H -0.009863 0.004279 0.000002 0.000220 0.003783 0.000001 11 H 0.004279 -0.008683 -0.000008 0.001435 -0.005205 -0.000003 12 C 0.367222 0.360620 -0.000047 -0.033795 -0.016249 -0.000086 13 H 0.583397 -0.036783 0.000002 0.003783 0.000220 0.000001 14 H -0.036783 0.605967 -0.000008 -0.005205 0.001435 -0.000003 15 C 0.000002 -0.000008 4.639607 -0.059602 -0.059602 0.358832 16 C 0.003783 -0.005205 -0.059602 4.892630 0.331143 0.001235 17 C 0.000220 0.001435 -0.059602 0.331143 4.892630 0.001235 18 H 0.000001 -0.000003 0.358832 0.001235 0.001235 0.673620 19 H -0.000230 0.006535 0.006309 0.365726 -0.034798 -0.000527 20 H 0.000020 -0.000441 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 0.000001 0.264797 -0.036361 0.246287 -0.049626 23 O -0.000061 0.000069 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 2 C 0.000872 0.005960 0.000368 0.005344 -0.000935 3 C 0.005960 0.000872 0.000368 -0.000935 0.005344 4 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 5 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 6 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 7 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 8 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 9 C 0.000491 0.000160 0.000014 0.002811 0.000215 10 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 11 H -0.000441 0.006535 0.000000 0.000069 0.000001 12 C 0.000160 0.000491 0.000014 0.000215 0.002811 13 H -0.000230 0.000020 0.000000 0.000001 -0.000061 14 H 0.006535 -0.000441 0.000000 0.000001 0.000069 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.147984 2 C -0.113998 3 C -0.113998 4 C -0.147984 5 H 0.131865 6 H 0.131078 7 H 0.131078 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138807 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017080 3 C 0.017080 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066136581D+02 E-N=-2.515053756518D+03 KE= 4.960199763774D+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 -10.237544 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 -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237076 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612209 40 O -0.257652 2.138172 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462185 53 V 0.184130 1.231472 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720958 57 V 0.211609 1.642388 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262719 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908823 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084219 67 V 0.414580 2.306755 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117023 74 V 0.564685 2.336915 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306682 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520536 94 V 0.856024 2.398341 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396613 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964052 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421371 116 V 1.300878 2.671132 117 V 1.385276 2.960362 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712530 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075335 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865303 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421984 140 V 1.999321 3.447029 141 V 2.013071 3.952879 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718279 152 V 2.250939 3.954381 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967506 163 V 2.546863 4.033791 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937286 4.677538 177 V 2.970390 4.504520 178 V 3.145813 5.105367 179 V 4.028665 10.807885 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691728 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763774D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C9H12O2|AC4515|07- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7331083629,1. 294555566,0.1156502795|C,0.6276895493,0.6693801647,1.487228923|C,0.627 6887237,-0.6693686381,1.4872346224|C,0.7331067909,-1.2945558462,0.1156 613054|H,0.7141399742,2.3878038298,0.1497049781|H,0.5579056705,1.27777 3131,2.3848902131|H,0.5579040975,-1.2777538694,2.384901095|H,0.7141370 927,-2.3878037954,0.1497253008|C,2.0391877502,0.7779859777,-0.55695631 46|H,2.903857305,1.1697350503,-0.0128837827|H,2.1041576317,1.168521752 7,-1.5805064867|C,2.039186831,-0.777993557,-0.556949648|H,2.9038558846 ,-1.1697389895,-0.0128736997|H,2.1041563148,-1.1685381871,-1.580496466 8|C,-2.3435757392,0.0000022094,0.2765081773|C,-0.4346906168,-0.7769069 926,-0.7610801202|C,-0.4346897431,0.776900659,-0.7610866332|H,-2.24720 30628,0.0000066061,1.372021514|H,-0.3389327939,-1.1878141877,-1.773759 0105|H,-0.3389316664,1.1877992422,-1.7737689994|H,-3.4027093506,0.0000 016755,-0.0082972026|O,-1.7231998016,1.143824205,-0.2756526517|O,-1.72 32012046,-1.1438250063,-0.2756433924||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.5857096|RMSD=4.114e-009|RMSF=2.692e-005|Dipole=0.6590062,-0 .0000003,0.0376935|Quadrupole=-0.6949146,-1.3340634,2.028978,-0.000006 4,-1.4613556,0.0000144|PG=C01 [X(C9H12O2)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 9 minutes 55.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:39:55 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7331083629,1.294555566,0.1156502795 C,0,0.6276895493,0.6693801647,1.487228923 C,0,0.6276887237,-0.6693686381,1.4872346224 C,0,0.7331067909,-1.2945558462,0.1156613054 H,0,0.7141399742,2.3878038298,0.1497049781 H,0,0.5579056705,1.277773131,2.3848902131 H,0,0.5579040975,-1.2777538694,2.384901095 H,0,0.7141370927,-2.3878037954,0.1497253008 C,0,2.0391877502,0.7779859777,-0.5569563146 H,0,2.903857305,1.1697350503,-0.0128837827 H,0,2.1041576317,1.1685217527,-1.5805064867 C,0,2.039186831,-0.777993557,-0.556949648 H,0,2.9038558846,-1.1697389895,-0.0128736997 H,0,2.1041563148,-1.1685381871,-1.5804964668 C,0,-2.3435757392,0.0000022094,0.2765081773 C,0,-0.4346906168,-0.7769069926,-0.7610801202 C,0,-0.4346897431,0.776900659,-0.7610866332 H,0,-2.2472030628,0.0000066061,1.372021514 H,0,-0.3389327939,-1.1878141877,-1.7737590105 H,0,-0.3389316664,1.1877992422,-1.7737689994 H,0,-3.4027093506,0.0000016755,-0.0082972026 O,0,-1.7231998016,1.143824205,-0.2756526517 O,0,-1.7232012046,-1.1438250063,-0.2756433924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3387 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.5825 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.2596 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8346 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 111.069 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 109.7826 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 106.0766 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.5123 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4405 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 124.0472 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 121.5123 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.2239 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8075 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.0752 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.8761 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -57.749 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 122.2998 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 57.1264 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) -122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -66.9376 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 176.3723 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 54.7007 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 57.1495 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -59.5406 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 178.7878 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 176.3907 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 59.7006 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -61.971 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -54.2164 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -177.2902 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 62.8136 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -177.8495 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 59.0767 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -60.8196 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) 62.068 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) -61.0058 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 179.098 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -179.9499 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 179.9499 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -179.0752 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) 57.749 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) -57.1264 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 0.8761 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) -122.2998 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) 122.8248 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 66.9376 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -176.3723 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 59.5406 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) 61.971 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) -176.3907 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) -59.7006 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) 54.2163 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 177.2901 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -62.8136 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 60.8196 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) -62.0681 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -179.098 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,4) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -120.573 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 120.8797 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,4) 120.5731 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.5473 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,4) -120.8797 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 118.5473 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5653 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4518 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4785 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5653 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4518 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4785 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) -122.4587 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) -121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0453 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) 122.4587 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0452 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) 106.8077 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8639 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1256 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) -106.8077 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8639 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1255 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 0.733108 1.294556 0.115650 2 6 0 0.627690 0.669380 1.487229 3 6 0 0.627689 -0.669369 1.487235 4 6 0 0.733107 -1.294556 0.115661 5 1 0 0.714140 2.387804 0.149705 6 1 0 0.557906 1.277773 2.384890 7 1 0 0.557904 -1.277754 2.384901 8 1 0 0.714137 -2.387804 0.149725 9 6 0 2.039188 0.777986 -0.556956 10 1 0 2.903857 1.169735 -0.012884 11 1 0 2.104158 1.168522 -1.580506 12 6 0 2.039187 -0.777994 -0.556950 13 1 0 2.903856 -1.169739 -0.012874 14 1 0 2.104156 -1.168538 -1.580496 15 6 0 -2.343576 0.000002 0.276508 16 6 0 -0.434691 -0.776907 -0.761080 17 6 0 -0.434690 0.776901 -0.761087 18 1 0 -2.247203 0.000007 1.372022 19 1 0 -0.338933 -1.187814 -1.773759 20 1 0 -0.338932 1.187799 -1.773769 21 1 0 -3.402709 0.000002 -0.008297 22 8 0 -1.723200 1.143824 -0.275653 23 8 0 -1.723201 -1.143825 -0.275643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 H 1.093943 2.179317 3.338078 3.682566 0.000000 6 H 2.276055 1.086650 2.145231 3.434672 2.500526 7 H 3.434672 2.145231 1.086650 2.276055 4.296141 8 H 3.682566 3.338078 2.179317 1.093943 4.775608 9 C 1.557269 2.486527 2.875045 2.540412 2.201508 10 H 2.178130 2.771576 3.288404 3.286550 2.510974 11 H 2.184630 3.440945 3.868958 3.289911 2.532278 12 C 2.540412 2.875045 2.486527 1.557269 3.503910 13 H 3.286550 3.288404 2.771576 2.178130 4.180598 14 H 3.289911 3.868958 3.440945 2.184630 4.192053 15 C 3.341815 3.277549 3.277549 3.341815 3.881662 16 C 2.534436 2.876681 2.489003 1.549318 3.487798 17 C 1.549318 2.489002 2.876681 2.534436 2.178155 18 H 3.483760 2.954038 2.954038 3.483759 3.995646 19 H 3.298681 3.875251 3.440526 2.174988 4.194487 20 H 2.174988 3.440526 3.875251 3.298682 2.499745 21 H 4.335461 4.350722 4.350722 4.335461 4.761829 22 O 2.491844 2.976496 3.452842 3.483140 2.769303 23 O 3.483140 3.452842 2.976496 2.491844 4.312071 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.331433 3.882627 3.503910 0.000000 10 H 3.356260 4.152478 4.180598 1.094137 0.000000 11 H 4.257605 4.909137 4.192053 1.097449 1.759819 12 C 3.882627 3.331433 2.201508 1.555980 2.199388 13 H 4.152478 3.356260 2.510974 2.199388 2.339474 14 H 4.909137 4.257605 2.532278 2.200184 2.926509 15 C 3.807436 3.807436 3.881662 4.528635 5.384011 16 C 3.886398 3.336658 2.178155 2.929067 3.936384 17 C 3.336658 3.886398 3.487798 2.482285 3.443838 18 H 3.244569 3.244568 3.995645 4.764384 5.460737 19 H 4.917093 4.255216 2.499745 3.316691 4.378859 20 H 4.255216 4.917093 4.194487 2.702597 3.690084 21 H 4.800679 4.800679 4.761829 5.524539 6.414131 22 O 3.507117 4.259815 4.312071 3.790584 4.634585 23 O 4.259815 3.507118 2.769303 4.234155 5.179891 11 12 13 14 15 11 H 0.000000 12 C 2.200184 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337060 1.097449 1.759819 0.000000 15 C 4.959463 4.528635 5.384011 4.959463 0.000000 16 C 3.301803 2.482285 3.443838 2.696398 2.307384 17 C 2.696398 2.929067 3.936384 3.301803 2.307384 18 H 5.386761 4.764384 5.460737 5.386760 1.099744 19 H 3.399758 2.702597 3.690084 2.450797 3.103723 20 H 2.450797 3.316691 4.378859 3.399759 3.103723 21 H 5.844901 5.524539 6.414131 5.844901 1.096758 22 O 4.043751 4.234155 5.179891 4.658143 1.413533 23 O 4.658142 3.790584 4.634585 4.043750 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904982 2.904982 0.000000 19 H 1.097056 2.212415 3.866309 0.000000 20 H 2.212415 1.097056 3.866309 2.375613 0.000000 21 H 3.159020 3.159020 1.800132 3.730213 3.730213 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 -1.294556 0.107858 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.632222 0.669374 1.479901 4 6 0 -0.731374 1.294556 0.107858 5 1 0 -0.712561 -2.387804 0.142003 6 1 0 -0.566539 -1.277764 2.377874 7 1 0 -0.566539 1.277763 2.377875 8 1 0 -0.712560 2.387804 0.142004 9 6 0 -2.034367 -0.777990 -0.570710 10 1 0 -2.901513 -1.169737 -0.030592 11 1 0 -2.094661 -1.168530 -1.594545 12 6 0 -2.034367 0.777990 -0.570710 13 1 0 -2.901513 1.169737 -0.030591 14 1 0 -2.094661 1.168530 -1.594544 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243167 0.000000 1.377825 19 1 0 0.349286 1.187807 -1.776645 20 1 0 0.349286 -1.187806 -1.776645 21 1 0 3.404966 0.000000 0.002799 22 8 0 1.726696 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382096258897 -2.446355773444 0.203821533882 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 -1.382096258897 -2.446355773444 0.203821533882 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 -1.382096258897 -2.446355773444 0.203821533882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382096258897 -2.446355773444 0.203821533882 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194726398085 -1.264934836220 2.796607717160 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 -1.194726398085 -1.264934836220 2.796607717160 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 -1.194726398085 -1.264934836220 2.796607717160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194726398085 -1.264934836220 2.796607717160 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.194726222467 1.264933761815 2.796608205580 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 -1.194726222467 1.264933761815 2.796608205580 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 -1.194726222467 1.264933761815 2.796608205580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.194726222467 1.264933761815 2.796608205580 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.382095965583 2.446355723198 0.203822484735 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 C4 Shell 14 SP 3 bf 47 - 50 -1.382095965583 2.446355723198 0.203822484735 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 C4 Shell 15 SP 1 bf 51 - 54 -1.382095965583 2.446355723198 0.203822484735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.382095965583 2.446355723198 0.203822484735 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.346544459223 -4.512295306080 0.268347062657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.346544459223 -4.512295306080 0.268347062657 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070603790362 -2.414623956856 4.493531099829 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 -1.070603790362 -2.414623956856 4.493531099829 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.070603460650 2.414622199105 4.493532036736 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 -1.070603460650 2.414622199105 4.493532036736 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.346543952375 4.512295223809 0.268348788895 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 -1.346543952375 4.512295223809 0.268348788895 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.844397109248 -1.470187237643 -1.078486135417 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 -3.844397109248 -1.470187237643 -1.078486135417 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 -3.844397109248 -1.470187237643 -1.078486135417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.844397109248 -1.470187237643 -1.078486135417 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -5.483065018445 -2.210482411369 -0.057810012563 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 -5.483065018445 -2.210482411369 -0.057810012563 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.958334945853 -2.208200826192 -3.013253312098 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 -3.958334945853 -2.208200826192 -3.013253312098 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.844396981636 1.470187951337 -1.078485488059 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 -3.844396981636 1.470187951337 -1.078485488059 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 -3.844396981636 1.470187951337 -1.078485488059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.844396981636 1.470187951337 -1.078485488059 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483064754601 2.210482818852 -0.057808926371 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 -5.483064754601 2.210482818852 -0.057808926371 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.958334874660 2.208202416136 -3.013252327520 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 -3.958334874660 2.208202416136 -3.013252327520 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430543534401 -0.000000052925 0.534345197918 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 C15 Shell 42 SP 3 bf 108 - 111 4.430543534401 -0.000000052925 0.534345197918 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 C15 Shell 43 SP 1 bf 112 - 115 4.430543534401 -0.000000052925 0.534345197918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430543534401 -0.000000052925 0.534345197918 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832267256455 1.468135628488 -1.442876446796 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 C16 Shell 46 SP 3 bf 123 - 126 0.832267256455 1.468135628488 -1.442876446796 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 C16 Shell 47 SP 1 bf 127 - 130 0.832267256455 1.468135628488 -1.442876446796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832267256455 1.468135628488 -1.442876446796 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.832267211325 -1.468135296179 -1.442876820289 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 0.832267211325 -1.468135296179 -1.442876820289 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 0.832267211325 -1.468135296179 -1.442876820289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.832267211325 -1.468135296179 -1.442876820289 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.238970473336 -0.000000046713 2.603711843610 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 4.238970473336 -0.000000046713 2.603711843610 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.660054603810 2.244629816195 -3.357372028264 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 0.660054603810 2.244629816195 -3.357372028264 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.660054928771 -2.244628964017 -3.357372656420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.660054928771 -2.244628964017 -3.357372656420 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434453691506 -0.000000138098 0.005289593150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.434453691506 -0.000000138098 0.005289593150 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.262982802696 -2.161515250970 -0.514423254839 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 O22 Shell 62 SP 3 bf 161 - 164 3.262982802696 -2.161515250970 -0.514423254839 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 O22 Shell 63 SP 1 bf 165 - 168 3.262982802696 -2.161515250970 -0.514423254839 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.262982802696 -2.161515250970 -0.514423254839 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262983092449 2.161515246553 -0.514423326902 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 O23 Shell 66 SP 3 bf 176 - 179 3.262983092449 2.161515246553 -0.514423326902 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 O23 Shell 67 SP 1 bf 180 - 183 3.262983092449 2.161515246553 -0.514423326902 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262983092449 2.161515246553 -0.514423326902 0.8000000000D+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 674.9066136581 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\ac4515\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 52 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= 3.39D-13 8.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 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 0.00018 -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 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 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-0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 48 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 52 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 53 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 58 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 59 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 62 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 64 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 65 7 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 66 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 67 8 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 68 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 70 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 71 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 72 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 74 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 76 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 77 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 78 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 80 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 82 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 85 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 86 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 87 2S 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1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 114 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 123 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 124 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 127 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 128 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70256 138 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 139 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 140 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 142 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 143 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 144 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 145 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 146 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 150 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.70142 0.70246 -0.00008 -0.00006 -0.00017 161 2S -0.01812 0.01822 -0.00003 -0.00006 -0.00059 162 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 163 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00954 0.00942 0.00131 0.00086 0.00504 166 3PX 0.00036 -0.00022 0.00064 -0.00051 -0.00128 167 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 168 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 169 4XX 0.00585 -0.00584 -0.00019 -0.00036 -0.00057 170 4YY 0.00584 -0.00592 -0.00050 -0.00002 -0.00045 171 4ZZ 0.00583 -0.00582 0.00001 -0.00012 -0.00035 172 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 173 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 174 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 175 23 O 1S 0.70246 0.70142 -0.00008 -0.00006 0.00017 176 2S 0.01815 0.01820 -0.00003 -0.00006 0.00059 177 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 179 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 180 3S 0.00955 0.00941 0.00131 0.00086 -0.00504 181 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 182 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 183 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 184 4XX -0.00586 -0.00583 -0.00019 -0.00036 0.00057 185 4YY -0.00584 -0.00591 -0.00050 -0.00002 0.00045 186 4ZZ 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0.49751 162 2PX 0.00000 0.59357 163 2PY 0.00000 0.00000 0.66305 164 2PZ 0.00000 0.00000 0.00000 0.77395 165 3S 0.45674 0.00000 0.00000 0.00000 0.77606 166 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 169 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 170 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 171 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00040 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00123 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00040 0.00000 -0.00123 0.00000 0.00680 181 3PX 0.00000 -0.00018 0.00000 0.00000 0.00000 182 3PY -0.00077 0.00000 -0.00636 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.00000 0.27957 168 3PZ 0.00000 0.00000 0.36458 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36458 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99210 32 2S 0.70555 33 2PX 0.57244 34 2PY 0.76837 35 2PZ 0.71952 36 3S 0.52502 37 3PX 0.42257 38 3PY 0.19649 39 3PZ 0.20269 40 4XX -0.02404 41 4YY 0.00293 42 4ZZ 0.00779 43 4XY 0.00574 44 4XZ 0.00254 45 4YZ 0.01428 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 H 1S 0.53453 62 2S 0.33361 63 6 H 1S 0.53063 64 2S 0.33829 65 7 H 1S 0.53063 66 2S 0.33829 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 0.53091 85 2S 0.32221 86 11 H 1S 0.53121 87 2S 0.33292 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 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.360505 -0.045469 0.008008 0.369219 -0.042708 2 C 0.360505 4.941698 0.664726 -0.045469 -0.036686 0.367828 3 C -0.045469 0.664726 4.941698 0.360505 0.006232 -0.047095 4 C 0.008008 -0.045469 0.360505 5.082384 0.000148 0.005446 5 H 0.369219 -0.036686 0.006232 0.000148 0.606830 -0.005661 6 H -0.042708 0.367828 -0.047095 0.005446 -0.005661 0.592201 7 H 0.005446 -0.047095 0.367828 -0.042708 -0.000137 -0.006758 8 H 0.000148 0.006232 -0.036686 0.369219 0.000001 -0.000137 9 C 0.327552 -0.029883 -0.030771 -0.043913 -0.036562 0.003026 10 H -0.025572 -0.004543 0.002201 0.001518 -0.002562 0.000506 11 H -0.036319 0.005205 0.000968 0.001133 -0.001858 -0.000170 12 C -0.043913 -0.030771 -0.029883 0.327552 0.005288 -0.000116 13 H 0.001518 0.002201 -0.004543 -0.025572 -0.000133 -0.000009 14 H 0.001133 0.000968 0.005205 -0.036319 -0.000157 0.000018 15 C 0.000408 0.001171 0.001171 0.000408 -0.000365 -0.000082 16 C -0.048107 -0.028431 -0.026687 0.343218 0.005480 0.000063 17 C 0.343218 -0.026687 -0.028431 -0.048107 -0.037270 0.002309 18 H 0.002649 0.001422 0.001422 0.002649 0.000090 0.000313 19 H 0.002838 0.000872 0.005960 -0.064674 -0.000193 0.000019 20 H -0.064674 0.005960 0.000872 0.002838 -0.003932 -0.000173 21 H -0.000444 0.000368 0.000368 -0.000444 -0.000004 -0.000003 22 O -0.049861 0.005344 -0.000935 0.000024 0.000432 0.000132 23 O 0.000024 -0.000935 0.005344 -0.049861 -0.000065 -0.000027 7 8 9 10 11 12 1 C 0.005446 0.000148 0.327552 -0.025572 -0.036319 -0.043913 2 C -0.047095 0.006232 -0.029883 -0.004543 0.005205 -0.030771 3 C 0.367828 -0.036686 -0.030771 0.002201 0.000968 -0.029883 4 C -0.042708 0.369219 -0.043913 0.001518 0.001133 0.327552 5 H -0.000137 0.000001 -0.036562 -0.002562 -0.001858 0.005288 6 H -0.006758 -0.000137 0.003026 0.000506 -0.000170 -0.000116 7 H 0.592201 -0.005661 -0.000116 -0.000009 0.000018 0.003026 8 H -0.005661 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.000116 0.005288 5.111681 0.367222 0.360620 0.351543 10 H -0.000009 -0.000133 0.367222 0.583397 -0.036783 -0.030269 11 H 0.000018 -0.000157 0.360620 -0.036783 0.605967 -0.032473 12 C 0.003026 -0.036562 0.351543 -0.030269 -0.032473 5.111681 13 H 0.000506 -0.002562 -0.030269 -0.009863 0.004279 0.367222 14 H -0.000170 -0.001858 -0.032473 0.004279 -0.008683 0.360620 15 C -0.000082 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.002309 -0.037270 -0.016249 0.000220 0.001435 -0.033795 17 C 0.000063 0.005480 -0.033795 0.003783 -0.005205 -0.016249 18 H 0.000313 0.000090 -0.000086 0.000001 -0.000003 -0.000086 19 H -0.000173 -0.003932 0.000491 0.000020 -0.000441 0.000160 20 H 0.000019 -0.000193 0.000160 -0.000230 0.006535 0.000491 21 H -0.000003 -0.000004 0.000014 0.000000 0.000000 0.000014 22 O -0.000027 -0.000065 0.002811 -0.000061 0.000069 0.000215 23 O 0.000132 0.000432 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.001518 0.001133 0.000408 -0.048107 0.343218 0.002649 2 C 0.002201 0.000968 0.001171 -0.028431 -0.026687 0.001422 3 C -0.004543 0.005205 0.001171 -0.026687 -0.028431 0.001422 4 C -0.025572 -0.036319 0.000408 0.343218 -0.048107 0.002649 5 H -0.000133 -0.000157 -0.000365 0.005480 -0.037270 0.000090 6 H -0.000009 0.000018 -0.000082 0.000063 0.002309 0.000313 7 H 0.000506 -0.000170 -0.000082 0.002309 0.000063 0.000313 8 H -0.002562 -0.001858 -0.000365 -0.037270 0.005480 0.000090 9 C -0.030269 -0.032473 -0.000047 -0.016249 -0.033795 -0.000086 10 H -0.009863 0.004279 0.000002 0.000220 0.003783 0.000001 11 H 0.004279 -0.008683 -0.000008 0.001435 -0.005205 -0.000003 12 C 0.367222 0.360620 -0.000047 -0.033795 -0.016249 -0.000086 13 H 0.583397 -0.036783 0.000002 0.003783 0.000220 0.000001 14 H -0.036783 0.605967 -0.000008 -0.005205 0.001435 -0.000003 15 C 0.000002 -0.000008 4.639606 -0.059602 -0.059602 0.358832 16 C 0.003783 -0.005205 -0.059602 4.892630 0.331143 0.001235 17 C 0.000220 0.001435 -0.059602 0.331143 4.892630 0.001235 18 H 0.000001 -0.000003 0.358832 0.001235 0.001235 0.673620 19 H -0.000230 0.006535 0.006309 0.365726 -0.034798 -0.000527 20 H 0.000020 -0.000441 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 0.000001 0.264797 -0.036361 0.246287 -0.049626 23 O -0.000061 0.000069 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 2 C 0.000872 0.005960 0.000368 0.005344 -0.000935 3 C 0.005960 0.000872 0.000368 -0.000935 0.005344 4 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 5 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 6 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 7 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 8 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 9 C 0.000491 0.000160 0.000014 0.002811 0.000215 10 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 11 H -0.000441 0.006535 0.000000 0.000069 0.000001 12 C 0.000160 0.000491 0.000014 0.000215 0.002811 13 H -0.000230 0.000020 0.000000 0.000001 -0.000061 14 H 0.006535 -0.000441 0.000000 0.000001 0.000069 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.147983 2 C -0.113998 3 C -0.113998 4 C -0.147983 5 H 0.131865 6 H 0.131078 7 H 0.131078 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211412 16 C 0.129723 17 C 0.129723 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017080 3 C 0.017080 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.049084 2 C -0.035101 3 C -0.035101 4 C 0.049084 5 H -0.043183 6 H 0.011831 7 H 0.011831 8 H -0.043183 9 C 0.091033 10 H -0.040329 11 H -0.042335 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839480 16 C 0.434933 17 C 0.434933 18 H -0.093061 19 H -0.070860 20 H -0.070861 21 H -0.079989 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005901 2 C -0.023271 3 C -0.023271 4 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066136581D+02 E-N=-2.515053754136D+03 KE= 4.960199755226D+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 -10.237544 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 -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697247 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470880 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647514 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326066 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720957 57 V 0.211609 1.642388 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262719 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908823 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084214 67 V 0.414580 2.306761 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 71 V 0.535601 1.884557 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520536 94 V 0.856024 2.398340 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964052 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655762 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421371 116 V 1.300878 2.671132 117 V 1.385276 2.960362 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712530 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075335 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865303 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421984 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410267 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718279 152 V 2.250939 3.954381 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967506 163 V 2.546863 4.033791 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937286 4.677538 177 V 2.970390 4.504520 178 V 3.145813 5.105367 179 V 4.028665 10.807885 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184722 183 V 4.293749 10.399079 184 V 4.418465 10.691728 185 V 4.422059 10.511250 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154866 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199755226D+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 --- -5.8773 -0.0010 -0.0010 -0.0008 8.7540 9.6998 Low frequencies --- 82.0108 179.8830 221.6574 Diagonal vibrational polarizability: 11.8381689 3.6654041 7.4603464 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0106 179.8784 221.6570 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1510 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 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 3 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 4 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 5 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 8 1 -0.12 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 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 11 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 12 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 13 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 14 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 15 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 18 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 19 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 20 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 21 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 22 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 23 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0802 340.8106 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9144 0.1466 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 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 3 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 4 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 5 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 6 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 7 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 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 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 11 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 12 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 13 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 15 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 23 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3577 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 2 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 3 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 4 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 5 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 6 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 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 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 11 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 12 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 13 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 14 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 23 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7858 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 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 3 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 4 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 5 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 6 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 7 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 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 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 11 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 12 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 13 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 14 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 16 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 18 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 19 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 20 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 23 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.3297 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8497 4.4203 6.3665 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 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 3 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 4 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 5 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 6 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 7 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 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 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 11 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 12 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 13 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 14 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 15 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7066 859.3938 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 2 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 4 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 5 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 6 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 7 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 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 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 11 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 12 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 13 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.17 14 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 16 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 20 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 23 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2199 959.8043 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 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 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 3 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 4 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 5 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 7 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 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 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 11 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 12 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 13 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 14 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6206 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1214 9.9728 3.6443 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 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.13 3 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.13 4 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 5 1 0.17 0.05 -0.12 0.17 0.00 -0.14 0.32 -0.07 0.27 6 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 0.10 -0.17 -0.26 7 1 0.08 0.05 -0.11 -0.07 0.04 0.00 -0.10 -0.17 0.26 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 0.14 -0.01 0.14 -0.01 0.11 0.01 -0.22 0.14 -0.17 11 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 0.12 0.14 0.01 12 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 13 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 0.22 0.14 0.17 14 1 0.25 0.02 0.08 0.07 0.16 0.05 -0.12 0.14 -0.01 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 -0.02 0.02 0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 0.13 0.05 -0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 -0.13 0.05 0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.11 0.00 22 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 -0.02 -0.04 -0.01 23 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1447 8.9833 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 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 3 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 4 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 5 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 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 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 11 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 12 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 13 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 14 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6998 1114.8400 1140.4467 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7611 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 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 3 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 4 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 5 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 7 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 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 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 11 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 12 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 13 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 14 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 22 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 23 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4074 112.9444 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 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 4 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 5 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 6 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 7 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 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 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 11 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 12 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 13 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 14 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 15 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0207 1262.4159 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 2 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 5 1 0.21 0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 6 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 7 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 8 1 0.21 -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 0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 11 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 12 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 13 1 0.10 0.06 0.05 0.00 0.01 0.00 0.09 0.38 0.01 14 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 0.02 0.02 0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 20 1 0.02 -0.02 0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 21 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5207 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 2 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 4 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 5 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 6 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 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 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 11 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 12 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 13 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 14 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2450 1357.9295 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 2 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 3 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 4 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 5 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 7 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 8 1 -0.09 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 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 11 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 12 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 13 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 14 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 2 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 5 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 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 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 11 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 12 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 13 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 14 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1111 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 5 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 6 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 8 1 0.00 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 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 11 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 13 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 14 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 20 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6846 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 5 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 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 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 11 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 12 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 14 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0878 3042.4303 3046.0035 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7823 1.1452 32.8097 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 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 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 0.13 0.06 -0.10 -0.14 -0.06 0.10 11 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 12 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 -0.13 0.06 0.10 0.14 -0.06 -0.10 14 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9055 3061.7887 3075.8389 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0199 102.5447 88.4809 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 0.00 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 10 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 11 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 12 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 13 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 14 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4876 3098.4028 3099.9982 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 0.30 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 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 11 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 12 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 13 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 14 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 7 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 8 1 0.00 -0.09 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 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379721552.735941703.80581 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150357D-76 -76.822877 -176.891212 Total V=0 0.147899D+16 15.169966 34.930139 Vib (Bot) 0.372493D-90 -90.428881 -208.220194 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111664D+01 0.047913 0.110323 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121556 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366406D+02 1.563962 3.601157 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172347D+01 0.236404 0.544341 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002102 0.000024201 -0.000058785 2 6 -0.000001430 -0.000043680 0.000021309 3 6 -0.000001432 0.000043684 0.000021309 4 6 -0.000002099 -0.000024200 -0.000058790 5 1 -0.000002362 -0.000015250 0.000005307 6 1 -0.000001158 0.000010980 0.000005544 7 1 -0.000001158 -0.000010982 0.000005545 8 1 -0.000002362 0.000015248 0.000005308 9 6 0.000011643 0.000031748 0.000011119 10 1 -0.000009758 -0.000003294 -0.000003647 11 1 -0.000003069 -0.000002710 0.000004394 12 6 0.000011643 -0.000031750 0.000011121 13 1 -0.000009757 0.000003294 -0.000003647 14 1 -0.000003070 0.000002711 0.000004394 15 6 0.000004526 0.000000001 -0.000061611 16 6 0.000055680 0.000082380 -0.000014473 17 6 0.000055678 -0.000082378 -0.000014470 18 1 -0.000010329 -0.000000001 -0.000002754 19 1 0.000008485 0.000007027 0.000005059 20 1 0.000008486 -0.000007026 0.000005062 21 1 -0.000015845 0.000000002 0.000024737 22 8 -0.000045106 -0.000011846 0.000043981 23 8 -0.000045103 0.000011843 0.000043988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082380 RMS 0.000026920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067062 RMS 0.000011625 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015500 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R6 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A3 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A4 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A5 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A8 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A11 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D2 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D3 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D4 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D5 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D6 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D7 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D8 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D9 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D10 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D11 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D12 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D13 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D14 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D15 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D16 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D17 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D18 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D19 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D20 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D21 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D22 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D23 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D24 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D27 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D30 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D31 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D34 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D35 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D36 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D37 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D38 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D39 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D40 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D43 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D44 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D45 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D46 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D47 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D48 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D49 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D50 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D51 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D52 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D59 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D60 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D63 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D64 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D65 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D66 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D67 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D79 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D82 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.166347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2596 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8346 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.069 -DE/DX = 0.0 ! ! A5 A(5,1,17) 109.7826 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0766 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,6) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.2596 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,4,12) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(12,4,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.2239 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8463 -DE/DX = 0.0 ! ! A25 A(4,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(4,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(4,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8075 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.0752 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.8761 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -57.749 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 122.2998 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 57.1264 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) -122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -66.9376 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 176.3723 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 54.7007 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 57.1495 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -59.5406 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 178.7878 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 176.3907 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 59.7006 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -61.971 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -54.2164 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -177.2902 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 62.8136 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -177.8495 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 59.0767 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -60.8196 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 62.068 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -61.0058 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.098 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -179.9499 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 179.9499 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -179.0752 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 57.749 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -57.1264 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 0.8761 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -122.2998 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 122.8248 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -54.7007 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 66.9376 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -176.3723 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -178.7878 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 59.5406 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 61.971 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -176.3907 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -59.7006 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) 54.2163 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 177.2901 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 60.8196 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) -62.0681 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) 61.0057 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -179.098 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.573 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.5731 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.8797 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5473 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5653 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4518 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4785 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5653 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4518 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4785 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) -122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1256 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) -106.8077 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8639 -DE/DX = 0.0 ! ! 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0146018,0.00095563,0.00506596,-0.00355306,0.00629636,-0.00519430,-0.00 090011,0.01355162,-0.13809208,0.06135819,0.15698229||0.00000210,-0.000 02420,0.00005879,0.00000143,0.00004368,-0.00002131,0.00000143,-0.00004 368,-0.00002131,0.00000210,0.00002420,0.00005879,0.00000236,0.00001525 ,-0.00000531,0.00000116,-0.00001098,-0.00000554,0.00000116,0.00001098, -0.00000555,0.00000236,-0.00001525,-0.00000531,-0.00001164,-0.00003175 ,-0.00001112,0.00000976,0.00000329,0.00000365,0.00000307,0.00000271,-0 .00000439,-0.00001164,0.00003175,-0.00001112,0.00000976,-0.00000329,0. 00000365,0.00000307,-0.00000271,-0.00000439,-0.00000453,0.,0.00006161, -0.00005568,-0.00008238,0.00001447,-0.00005568,0.00008238,0.00001447,0 .00001033,0.,0.00000275,-0.00000849,-0.00000703,-0.00000506,-0.0000084 9,0.00000703,-0.00000506,0.00001585,0.,-0.00002474,0.00004511,0.000011 85,-0.00004398,0.00004510,-0.00001184,-0.00004399|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 10 minutes 33.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:50:28 2018.