Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7160. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.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 -2.02121 -0.67074 -0.65941 C -0.79312 -1.30235 -0.02983 C -0.79286 1.30239 -0.02922 C -2.02131 0.67131 -0.65866 H -2.80166 -1.30787 -1.04337 H -2.8015 1.30877 -1.04259 C 0.41766 -0.77868 -0.85079 H 0.45588 -1.23091 -1.86025 C 0.41766 0.77879 -0.85066 H 0.45554 1.23124 -1.86005 H -0.81824 2.40919 -0.04006 H -0.81873 -2.40913 -0.04117 C -0.69344 0.77181 1.42445 H 0.22527 1.1663 1.89443 H -1.54007 1.15898 2.01714 C -0.69374 -0.77237 1.42412 H 0.22483 -1.16737 1.89397 H -1.54051 -1.15951 2.01659 O 1.6756 1.15765 -0.25174 O 1.67534 -1.15773 -0.2514 C 2.29438 0. 0.33678 H 2.11802 0.00013 1.42165 H 3.34963 -0.00013 0.0282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,20) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5813 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.178 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2336 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7302 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1449 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3715 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4591 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2848 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6551 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7364 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1452 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3615 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4601 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2896 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.653 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5808 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2352 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1782 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7834 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6934 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7745 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1216 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9623 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2179 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6958 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7803 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7805 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1237 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2146 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9583 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2645 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5254 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9955 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5118 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9365 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5359 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9979 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2593 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5294 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9333 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5377 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5119 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4694 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4687 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1733 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5533 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3452 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5489 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.348 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5339 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.1045 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8765 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.4868 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.8039 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7849 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6048 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0404 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0683 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0571 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0516 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6785 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9457 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2535 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0678 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.692 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -65.0002 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0333 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3426 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9653 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7183 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.717 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9639 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5123 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4864 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8056 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6403 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.361 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9581 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0499 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7735 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9255 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7489 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5453 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6314 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9619 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6646 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2706 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.7131 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0866 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 64.9782 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3203 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0532 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9884 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.72 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9603 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7155 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4849 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8046 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5196 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3656 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9542 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.63 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0183 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.2895 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.4015 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.3267 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0189 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.2901 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3585 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.3337 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0247 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7482 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.5151 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.2465 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.711 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2877 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.5554 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0094 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0086 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.07 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9968 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0024 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9239 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.081 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9198 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0017 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.527 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -100.2512 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 133.5815 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.5096 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 100.2714 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -133.5622 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 -2.021210 -0.670742 -0.659413 2 6 0 -0.793124 -1.302353 -0.029829 3 6 0 -0.792864 1.302391 -0.029221 4 6 0 -2.021314 0.671305 -0.658658 5 1 0 -2.801659 -1.307871 -1.043366 6 1 0 -2.801497 1.308767 -1.042588 7 6 0 0.417660 -0.778681 -0.850789 8 1 0 0.455876 -1.230912 -1.860250 9 6 0 0.417659 0.778793 -0.850657 10 1 0 0.455542 1.231239 -1.860052 11 1 0 -0.818240 2.409185 -0.040062 12 1 0 -0.818733 -2.409134 -0.041166 13 6 0 -0.693442 0.771808 1.424454 14 1 0 0.225272 1.166304 1.894428 15 1 0 -1.540066 1.158977 2.017136 16 6 0 -0.693736 -0.772369 1.424116 17 1 0 0.224832 -1.167365 1.893968 18 1 0 -1.540510 -1.159506 2.016593 19 8 0 1.675597 1.157654 -0.251744 20 8 0 1.675335 -1.157728 -0.251401 21 6 0 2.294384 -0.000002 0.336776 22 1 0 2.118017 0.000134 1.421647 23 1 0 3.349627 -0.000131 0.028199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517730 0.000000 3 C 2.408159 2.604744 0.000000 4 C 1.342047 2.408153 1.517745 0.000000 5 H 1.078172 2.249778 3.446334 2.161961 0.000000 6 H 2.161973 3.446330 2.249791 1.078168 2.616638 7 C 2.448747 1.553771 2.543856 2.843935 3.268202 8 H 2.809227 2.217103 3.365953 3.346449 3.359279 9 C 2.843556 2.543801 1.553795 2.448879 3.841264 10 H 3.345649 3.365705 2.217098 2.809215 4.209919 11 H 3.364028 3.711637 1.107138 2.202334 4.330944 12 H 2.202314 1.107135 3.711634 3.364016 2.479754 13 C 2.861192 2.535157 1.550669 2.472388 3.854838 14 H 3.865685 3.291529 2.180721 3.436629 4.890244 15 H 3.277695 3.287268 2.183221 2.762118 4.128393 16 C 2.472571 1.550715 2.535083 2.860875 3.289159 17 H 3.436727 2.180700 3.291513 3.865460 4.219872 18 H 2.762421 2.183308 3.287136 3.277195 3.312983 19 O 4.144347 3.492200 2.482693 3.750902 5.172166 20 O 3.750743 2.482600 3.491927 4.144446 4.548981 21 C 4.479580 3.370938 3.370650 4.479597 5.439207 22 H 4.681248 3.503997 3.503444 4.681047 5.656004 23 H 5.456044 4.342987 4.342821 5.456153 6.379401 6 7 8 9 10 6 H 0.000000 7 C 3.841510 0.000000 8 H 4.210584 1.106790 0.000000 9 C 3.268130 1.557474 2.249367 0.000000 10 H 3.358952 2.249406 2.462151 1.106807 0.000000 11 H 2.479775 3.513861 4.264594 2.200611 2.514446 12 H 4.330934 2.200576 2.514339 3.513804 4.264322 13 C 3.289151 2.969056 4.015109 2.531941 3.509875 14 H 4.219916 3.369896 4.460653 2.778969 3.762095 15 H 3.312938 3.976456 4.972874 3.493059 4.361222 16 C 3.854661 2.531883 3.509833 2.969157 4.015102 17 H 4.890118 2.778839 3.761858 3.370116 4.460851 18 H 4.128080 3.493041 4.361258 3.976500 4.972752 19 O 4.548916 2.385509 3.127340 1.443828 2.020050 20 O 5.172195 1.443845 2.020107 2.385575 3.127749 21 C 5.439074 2.353454 3.118040 2.353426 3.118228 22 H 5.655669 2.943082 3.879309 2.942939 3.879303 23 H 6.379351 3.158352 3.668086 3.158409 3.668445 11 12 13 14 15 11 H 0.000000 12 H 4.818319 0.000000 13 C 2.200315 3.504587 0.000000 14 H 2.525059 4.197645 1.104780 0.000000 15 H 2.513188 4.181907 1.103605 1.769613 0.000000 16 C 3.504512 2.200381 1.544177 2.196411 2.190444 17 H 4.197640 2.525027 2.196375 2.333669 2.922653 18 H 4.181753 2.513345 2.190463 2.922722 2.318483 19 O 2.798278 4.357522 2.927604 2.590284 3.935519 20 O 4.357229 2.798319 3.484638 3.479711 4.566419 21 C 3.954063 3.954523 3.271978 2.840383 4.343944 22 H 4.069610 4.070491 2.915440 2.272874 3.883181 23 H 4.814621 4.814907 4.346473 3.821646 5.404489 16 17 18 19 20 16 C 0.000000 17 H 1.104785 0.000000 18 H 1.103599 1.769613 0.000000 19 O 3.485288 3.480591 4.567048 0.000000 20 O 2.927175 2.589722 3.935157 2.315382 0.000000 21 C 3.272265 2.840885 4.344266 1.438548 1.438577 22 H 2.915943 2.273827 3.883754 2.082264 2.082235 23 H 4.346691 3.822025 5.404748 2.054559 2.054619 21 22 23 21 C 0.000000 22 H 1.099113 0.000000 23 H 1.099435 1.859721 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 2.021210 0.670742 -0.659413 2 6 0 0.793124 1.302353 -0.029829 3 6 0 0.792864 -1.302391 -0.029221 4 6 0 2.021314 -0.671305 -0.658658 5 1 0 2.801659 1.307870 -1.043366 6 1 0 2.801497 -1.308768 -1.042588 7 6 0 -0.417660 0.778681 -0.850789 8 1 0 -0.455876 1.230912 -1.860250 9 6 0 -0.417659 -0.778793 -0.850657 10 1 0 -0.455542 -1.231239 -1.860052 11 1 0 0.818239 -2.409185 -0.040062 12 1 0 0.818733 2.409134 -0.041166 13 6 0 0.693442 -0.771808 1.424454 14 1 0 -0.225272 -1.166304 1.894428 15 1 0 1.540066 -1.158977 2.017136 16 6 0 0.693736 0.772369 1.424116 17 1 0 -0.224832 1.167365 1.893968 18 1 0 1.540510 1.159506 2.016593 19 8 0 -1.675597 -1.157654 -0.251744 20 8 0 -1.675335 1.157728 -0.251401 21 6 0 -2.294384 0.000002 0.336776 22 1 0 -2.118017 -0.000134 1.421647 23 1 0 -3.349627 0.000132 0.028199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948462 1.1848787 1.0821914 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819533495051 1.267517807520 -1.246110001510 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 3.819533495051 1.267517807520 -1.246110001510 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 3.819533495051 1.267517807520 -1.246110001510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819533495051 1.267517807520 -1.246110001510 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498787525875 2.461090083683 -0.056368663863 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 1.498787525875 2.461090083683 -0.056368663863 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 1.498787525875 2.461090083683 -0.056368663863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498787525875 2.461090083683 -0.056368663863 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498295213699 -2.461162722496 -0.055219710374 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 1.498295213699 -2.461162722496 -0.055219710374 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 1.498295213699 -2.461162722496 -0.055219710374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498295213699 -2.461162722496 -0.055219710374 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819729519899 -1.268583479980 -1.244683258280 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 3.819729519899 -1.268583479980 -1.244683258280 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 3.819729519899 -1.268583479980 -1.244683258280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819729519899 -1.268583479980 -1.244683258280 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.294368606274 2.471516834193 -1.971676019410 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 5.294368606274 2.471516834193 -1.971676019410 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294061482768 -2.473212374648 -1.970205812478 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 5.294061482768 -2.473212374648 -1.970205812478 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789262837909 1.471493877335 -1.607758229917 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 C7 Shell 22 SP 3 bf 66 - 69 -0.789262837909 1.471493877335 -1.607758229917 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 C7 Shell 23 SP 1 bf 70 - 73 -0.789262837909 1.471493877335 -1.607758229917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789262837909 1.471493877335 -1.607758229917 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.861480441071 2.326086630564 -3.515363061746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.861480441071 2.326086630564 -3.515363061746 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789261536183 -1.471705441755 -1.607508786068 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 28 SP 3 bf 83 - 86 -0.789261536183 -1.471705441755 -1.607508786068 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 29 SP 1 bf 87 - 90 -0.789261536183 -1.471705441755 -1.607508786068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789261536183 -1.471705441755 -1.607508786068 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.860850202090 -2.326704457372 -3.514988895972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.860850202090 -2.326704457372 -3.514988895972 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.546248486194 -4.552700277597 -0.075706231381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.546248486194 -4.552700277597 -0.075706231381 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.547181940260 4.552603053096 -0.077792489032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.547181940260 4.552603053096 -0.077792489032 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.310415062429 -1.458506124196 2.691827925848 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 C13 Shell 38 SP 3 bf 104 - 107 1.310415062429 -1.458506124196 2.691827925848 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 C13 Shell 39 SP 1 bf 108 - 111 1.310415062429 -1.458506124196 2.691827925848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.310415062429 -1.458506124196 2.691827925848 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.425702940955 -2.203995177868 3.579950075425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.425702940955 -2.203995177868 3.579950075425 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.910302413787 -2.190149820969 3.811834589739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.910302413787 -2.190149820969 3.811834589739 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.310971224892 1.459565506394 2.691189198415 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 1.310971224892 1.459565506394 2.691189198415 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 1.310971224892 1.459565506394 2.691189198415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.310971224892 1.459565506394 2.691189198415 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.424870580415 2.206000116771 3.579080801404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.424870580415 2.206000116771 3.579080801404 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.911142327498 2.191148092615 3.810808468449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.911142327498 2.191148092615 3.810808468449 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.166419991366 -2.187648499271 -0.475727238643 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 O19 Shell 54 SP 3 bf 142 - 145 -3.166419991366 -2.187648499271 -0.475727238643 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 O19 Shell 55 SP 1 bf 146 - 149 -3.166419991366 -2.187648499271 -0.475727238643 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.166419991366 -2.187648499271 -0.475727238643 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165924008983 2.187789373643 -0.475079062579 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 O20 Shell 58 SP 3 bf 157 - 160 -3.165924008983 2.187789373643 -0.475079062579 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 O20 Shell 59 SP 1 bf 161 - 164 -3.165924008983 2.187789373643 -0.475079062579 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165924008983 2.187789373643 -0.475079062579 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.335757518901 0.000004530435 0.636414385083 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.335757518901 0.000004530435 0.636414385083 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.335757518901 0.000004530435 0.636414385083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.335757518901 0.000004530435 0.636414385083 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.002472190074 -0.000252538904 2.686523464593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.002472190074 -0.000252538904 2.686523464593 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.329877792497 0.000248703497 0.053288364176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.329877792497 0.000248703497 0.053288364176 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1376107315 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172965 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98003 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50804 -0.49503 -0.47926 Alpha occ. eigenvalues -- -0.44840 -0.43072 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38518 -0.37263 -0.35265 -0.32933 Alpha occ. eigenvalues -- -0.32197 -0.30266 -0.30192 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07740 0.09617 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13836 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19827 0.20076 0.21002 Alpha virt. eigenvalues -- 0.21295 0.22475 0.22574 0.24147 0.24401 Alpha virt. eigenvalues -- 0.25304 0.27977 0.31419 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42255 0.48623 0.49997 0.51480 0.53130 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64070 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67881 0.71030 0.71288 0.76820 Alpha virt. eigenvalues -- 0.79120 0.80528 0.80981 0.82924 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85293 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87997 0.89806 0.91347 0.91365 0.93361 Alpha virt. eigenvalues -- 0.93764 0.94216 0.96162 1.03124 1.03658 Alpha virt. eigenvalues -- 1.07405 1.10328 1.11340 1.16170 1.17368 Alpha virt. eigenvalues -- 1.20407 1.22199 1.25962 1.30552 1.33186 Alpha virt. eigenvalues -- 1.37725 1.39368 1.49003 1.49418 1.53744 Alpha virt. eigenvalues -- 1.58194 1.58973 1.63597 1.64043 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71820 1.73129 1.76151 1.77603 Alpha virt. eigenvalues -- 1.79273 1.82330 1.82692 1.86580 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93216 1.96648 1.99088 2.00903 Alpha virt. eigenvalues -- 2.02540 2.04852 2.05056 2.07263 2.10160 Alpha virt. eigenvalues -- 2.11855 2.12477 2.18823 2.19880 2.20261 Alpha virt. eigenvalues -- 2.23610 2.25154 2.30635 2.35101 2.37165 Alpha virt. eigenvalues -- 2.38504 2.40618 2.42821 2.43783 2.44716 Alpha virt. eigenvalues -- 2.47300 2.53459 2.57484 2.60869 2.66166 Alpha virt. eigenvalues -- 2.66690 2.69714 2.69737 2.73111 2.77435 Alpha virt. eigenvalues -- 2.78643 2.82345 2.87194 2.89517 2.91334 Alpha virt. eigenvalues -- 2.99829 3.15189 3.99729 4.17101 4.18459 Alpha virt. eigenvalues -- 4.26440 4.28146 4.41684 4.42834 4.55719 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 1 1 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 2 2S -0.00004 0.00014 -0.00008 -0.00022 -0.00019 3 2PX 0.00001 -0.00003 0.00001 0.00007 0.00009 4 2PY -0.00002 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00001 -0.00011 6 3S 0.00059 -0.00098 0.00017 0.00059 -0.00048 7 3PX -0.00034 0.00054 -0.00030 -0.00023 0.00003 8 3PY -0.00027 0.00011 -0.00027 0.00008 0.00075 9 3PZ 0.00013 -0.00014 0.00013 0.00007 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00001 0.00007 -0.00003 -0.00010 -0.00011 13 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00000 0.00001 -0.00002 0.00004 0.00007 15 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00000 0.00001 0.00006 0.00126 0.00125 17 2S 0.00001 0.00005 0.00022 -0.00021 -0.00062 18 2PX 0.00000 -0.00006 0.00000 0.00007 -0.00024 19 2PY 0.00001 -0.00001 -0.00004 0.00006 0.00006 20 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 21 3S -0.00033 0.00039 -0.00141 0.00315 0.00742 22 3PX 0.00002 0.00033 0.00033 -0.00174 -0.00268 23 3PY 0.00015 -0.00015 0.00080 -0.00060 -0.00255 24 3PZ -0.00015 -0.00021 -0.00060 -0.00051 -0.00022 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00014 26 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00025 27 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00000 -0.00003 -0.00003 0.00001 0.00006 29 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00004 -0.00002 31 3 C 1S 0.00001 0.00000 0.00006 0.00131 -0.00120 32 2S 0.00004 0.00002 0.00022 -0.00024 0.00061 33 2PX -0.00005 -0.00002 0.00000 0.00006 0.00024 34 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00006 35 2PZ 0.00001 0.00000 0.00002 -0.00001 0.00026 36 3S 0.00048 -0.00017 -0.00142 0.00347 -0.00729 37 3PX 0.00030 0.00014 0.00033 -0.00185 0.00261 38 3PY 0.00020 -0.00008 -0.00080 0.00071 -0.00252 39 3PZ -0.00014 -0.00022 -0.00060 -0.00052 0.00020 40 4XX 0.00001 -0.00002 0.00002 -0.00023 0.00013 41 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 42 4ZZ 0.00002 0.00000 0.00004 -0.00024 0.00026 43 4XY 0.00003 0.00001 0.00003 -0.00001 0.00006 44 4XZ -0.00001 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 -0.00001 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 47 2S 0.00014 0.00001 -0.00008 -0.00022 0.00019 48 2PX -0.00003 0.00000 0.00001 0.00007 -0.00008 49 2PY 0.00000 0.00002 -0.00005 -0.00001 -0.00004 50 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 51 3S -0.00112 0.00019 0.00017 0.00055 0.00050 52 3PX 0.00063 -0.00012 -0.00030 -0.00022 -0.00003 53 3PY -0.00020 0.00021 0.00027 -0.00012 0.00074 54 3PZ -0.00018 0.00007 0.00013 0.00006 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 57 4ZZ 0.00007 0.00002 -0.00003 -0.00011 0.00011 58 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 61 5 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 62 2S 0.00012 -0.00013 0.00016 -0.00001 -0.00013 63 6 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 64 2S -0.00016 0.00007 0.00016 -0.00002 0.00013 65 7 C 1S -0.00001 0.00000 -0.00018 0.68755 0.71698 66 2S 0.00001 0.00017 -0.00041 0.03426 0.03726 67 2PX 0.00009 -0.00029 0.00003 -0.00036 -0.00027 68 2PY -0.00003 0.00012 0.00015 -0.00010 0.00002 69 2PZ -0.00004 0.00012 -0.00002 0.00041 0.00054 70 3S 0.00067 -0.00192 0.00131 -0.01002 -0.02687 71 3PX -0.00065 0.00121 -0.00064 -0.00027 -0.00017 72 3PY 0.00000 -0.00044 -0.00045 -0.00083 0.00518 73 3PZ 0.00029 -0.00039 0.00087 -0.00147 -0.00542 74 4XX -0.00008 0.00022 0.00007 -0.00603 -0.00601 75 4YY -0.00007 0.00007 -0.00008 -0.00628 -0.00590 76 4ZZ -0.00002 0.00006 -0.00006 -0.00595 -0.00578 77 4XY 0.00001 -0.00010 0.00003 -0.00005 0.00001 78 4XZ 0.00003 -0.00010 -0.00013 -0.00005 -0.00002 79 4YZ 0.00000 0.00006 -0.00001 -0.00012 0.00002 80 8 H 1S -0.00002 0.00011 0.00004 -0.00019 0.00010 81 2S 0.00004 0.00007 0.00020 0.00146 0.00078 82 9 C 1S 0.00000 0.00000 -0.00018 0.71661 -0.68794 83 2S 0.00016 0.00008 -0.00041 0.03577 -0.03581 84 2PX -0.00030 -0.00002 0.00003 -0.00037 0.00026 85 2PY -0.00012 -0.00002 -0.00015 0.00010 0.00002 86 2PZ 0.00013 0.00001 -0.00002 0.00043 -0.00052 87 3S -0.00203 -0.00008 0.00131 -0.01113 0.02643 88 3PX 0.00137 -0.00016 -0.00063 -0.00028 0.00016 89 3PY 0.00040 0.00016 0.00045 0.00061 0.00521 90 3PZ -0.00047 0.00013 0.00087 -0.00170 0.00535 91 4XX 0.00023 0.00000 0.00007 -0.00627 0.00575 92 4YY 0.00009 -0.00004 -0.00008 -0.00652 0.00563 93 4ZZ 0.00006 0.00000 -0.00006 -0.00619 0.00553 94 4XY 0.00009 0.00003 -0.00003 0.00005 0.00001 95 4XZ -0.00010 -0.00001 -0.00013 -0.00005 0.00002 96 4YZ -0.00005 -0.00002 0.00002 0.00012 0.00003 97 10 H 1S 0.00011 0.00002 0.00004 -0.00019 -0.00011 98 2S 0.00005 0.00007 0.00021 0.00149 -0.00072 99 11 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 100 2S 0.00004 -0.00001 -0.00023 0.00016 -0.00026 101 12 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 102 2S -0.00002 0.00003 -0.00023 0.00014 0.00026 103 13 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 104 2S -0.00002 -0.00006 -0.00014 -0.00022 0.00045 105 2PX -0.00005 0.00002 0.00011 0.00012 -0.00013 106 2PY -0.00001 -0.00002 -0.00005 -0.00005 -0.00005 107 2PZ -0.00004 0.00001 0.00000 0.00016 -0.00027 108 3S 0.00007 0.00042 0.00111 0.00007 -0.00066 109 3PX 0.00013 -0.00018 -0.00034 -0.00056 0.00151 110 3PY -0.00012 0.00004 -0.00011 0.00018 -0.00105 111 3PZ 0.00018 -0.00018 -0.00055 -0.00021 0.00026 112 4XX 0.00002 -0.00003 -0.00009 -0.00007 0.00011 113 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00007 0.00016 115 4XY 0.00001 0.00000 0.00005 -0.00002 0.00008 116 4XZ 0.00003 0.00000 -0.00002 0.00005 -0.00006 117 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 118 14 H 1S 0.00008 -0.00003 -0.00009 -0.00002 0.00017 119 2S -0.00018 -0.00009 -0.00021 -0.00039 0.00044 120 15 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 121 2S -0.00013 0.00007 0.00018 0.00049 -0.00093 122 16 C 1S -0.00002 -0.00001 -0.00006 -0.00010 -0.00017 123 2S -0.00005 -0.00004 -0.00014 -0.00020 -0.00046 124 2PX 0.00004 -0.00004 0.00011 0.00011 0.00014 125 2PY 0.00002 0.00002 0.00005 0.00005 -0.00004 126 2PZ 0.00002 -0.00003 0.00000 0.00014 0.00028 127 3S 0.00036 0.00021 0.00111 0.00004 0.00067 128 3PX -0.00022 0.00006 -0.00034 -0.00050 -0.00154 129 3PY -0.00008 0.00009 0.00011 -0.00014 -0.00105 130 3PZ -0.00023 0.00011 -0.00055 -0.00020 -0.00027 131 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 132 4YY -0.00002 0.00000 -0.00007 -0.00009 -0.00014 133 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 134 4XY 0.00001 -0.00001 -0.00005 0.00002 0.00009 135 4XZ -0.00001 0.00003 -0.00002 0.00004 0.00006 136 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 137 17 H 1S -0.00005 0.00007 -0.00009 -0.00001 -0.00017 138 2S -0.00002 -0.00020 -0.00021 -0.00037 -0.00046 139 18 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 140 2S 0.00012 -0.00009 0.00018 0.00045 0.00095 141 19 O 1S 0.97519 0.18572 -0.00010 -0.00008 0.00019 142 2S 0.02525 0.00486 -0.00013 -0.00017 0.00070 143 2PX 0.00030 0.00006 0.00009 -0.00008 0.00006 144 2PY 0.00079 0.00014 -0.00002 0.00000 0.00002 145 2PZ 0.00006 0.00003 -0.00006 0.00005 0.00000 146 3S 0.01287 0.00239 0.00191 0.00154 -0.00584 147 3PX 0.00039 -0.00003 -0.00062 0.00068 -0.00167 148 3PY 0.00039 0.00019 0.00000 -0.00028 -0.00069 149 3PZ -0.00011 -0.00001 0.00039 -0.00031 0.00014 150 4XX -0.00809 -0.00152 -0.00024 -0.00038 0.00051 151 4YY -0.00812 -0.00159 -0.00052 -0.00007 0.00050 152 4ZZ -0.00806 -0.00152 -0.00009 -0.00022 0.00046 153 4XY 0.00001 -0.00001 0.00016 -0.00007 0.00007 154 4XZ 0.00003 0.00003 0.00016 0.00022 -0.00027 155 4YZ -0.00003 0.00000 -0.00021 0.00003 -0.00009 156 20 O 1S -0.18571 0.97519 -0.00010 -0.00007 -0.00019 157 2S -0.00476 0.02527 -0.00013 -0.00014 -0.00071 158 2PX -0.00006 0.00030 0.00009 -0.00008 -0.00006 159 2PY 0.00016 -0.00078 0.00002 0.00000 0.00002 160 2PZ 0.00000 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00251 0.01285 0.00191 0.00129 0.00590 162 3PX -0.00017 0.00035 -0.00062 0.00061 0.00169 163 3PY -0.00004 -0.00044 0.00000 0.00031 -0.00067 164 3PZ 0.00003 -0.00011 0.00039 -0.00031 -0.00015 165 4XX 0.00156 -0.00808 -0.00024 -0.00036 -0.00052 166 4YY 0.00151 -0.00814 -0.00052 -0.00005 -0.00051 167 4ZZ 0.00155 -0.00806 -0.00009 -0.00020 -0.00047 168 4XY 0.00001 -0.00001 -0.00016 0.00006 0.00007 169 4XZ 0.00002 0.00004 0.00016 0.00021 0.00027 170 4YZ -0.00001 0.00003 0.00021 -0.00002 -0.00009 171 21 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 172 2S 0.00018 0.00027 0.04860 -0.00066 -0.00001 173 2PX 0.00010 0.00014 0.00073 -0.00005 0.00000 174 2PY -0.00034 0.00023 0.00000 0.00000 -0.00017 175 2PZ -0.00011 -0.00016 -0.00049 -0.00005 0.00000 176 3S -0.00165 -0.00243 -0.01443 0.00258 0.00005 177 3PX -0.00031 -0.00045 -0.00109 0.00150 0.00003 178 3PY 0.00092 -0.00062 0.00000 0.00000 0.00002 179 3PZ 0.00038 0.00056 0.00011 -0.00037 -0.00001 180 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 181 4YY 0.00023 0.00034 -0.00875 -0.00006 0.00000 182 4ZZ 0.00007 0.00010 -0.00872 -0.00012 0.00000 183 4XY -0.00012 0.00008 0.00000 0.00000 -0.00002 184 4XZ -0.00005 -0.00008 0.00002 -0.00020 0.00000 185 4YZ 0.00014 -0.00010 0.00000 0.00000 -0.00003 186 22 H 1S 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-0.00001 -0.00003 16 2 C 1S -0.69337 0.71131 -0.01005 -0.00930 -0.00674 17 2S -0.03761 0.03600 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY 0.00085 -0.00024 0.00000 0.00001 -0.00001 20 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00006 21 3S 0.03116 -0.01524 0.00090 0.00283 0.00222 22 3PX -0.00094 0.00040 0.00083 0.00038 -0.00010 23 3PY -0.01054 0.00153 0.00006 -0.00084 0.00019 24 3PZ 0.00027 -0.00012 -0.00042 -0.00027 0.00152 25 4XX 0.00572 -0.00635 -0.00006 -0.00008 -0.00008 26 4YY 0.00544 -0.00609 0.00013 -0.00003 0.00000 27 4ZZ 0.00562 -0.00635 0.00000 0.00000 -0.00020 28 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S 0.71183 0.69284 -0.01007 0.00927 -0.00686 32 2S 0.03855 0.03499 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY 0.00086 0.00022 0.00000 0.00001 0.00001 35 2PZ 0.00014 -0.00001 0.00002 0.00011 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180 4XX 0.01226 181 4YY 0.00254 182 4ZZ 0.01381 183 4XY 0.01747 184 4XZ 0.00728 185 4YZ 0.01896 186 22 H 1S 0.54214 187 2S 0.32914 188 23 H 1S 0.53887 189 2S 0.31195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983978 0.343053 -0.049385 0.652709 0.367387 -0.047087 2 C 0.343053 5.068122 0.008557 -0.049425 -0.044064 0.005330 3 C -0.049385 0.008557 5.068255 0.342951 0.005332 -0.044067 4 C 0.652709 -0.049425 0.342951 4.984053 -0.047091 0.367393 5 H 0.367387 -0.044064 0.005332 -0.047091 0.592855 -0.006086 6 H -0.047087 0.005330 -0.044067 0.367393 -0.006086 0.592845 7 C -0.036262 0.344390 -0.046610 -0.016852 0.002531 -0.000007 8 H 0.001904 -0.057175 0.003153 0.001163 0.000256 0.000006 9 C -0.016815 -0.046646 0.344442 -0.036277 -0.000006 0.002527 10 H 0.001158 0.003154 -0.057190 0.001918 0.000006 0.000258 11 H 0.006466 -0.000038 0.369555 -0.033901 -0.000115 -0.006161 12 H -0.033902 0.369553 -0.000039 0.006466 -0.006160 -0.000115 13 C -0.034172 -0.039843 0.345077 -0.027264 -0.000179 0.003725 14 H 0.000925 0.001512 -0.033158 0.005232 0.000021 -0.000204 15 H 0.002036 0.001718 -0.030126 -0.004734 -0.000009 0.000541 16 C -0.027304 0.345174 -0.039886 -0.034129 0.003721 -0.000177 17 H 0.005232 -0.033159 0.001516 0.000924 -0.000204 0.000021 18 H -0.004721 -0.030135 0.001719 0.002035 0.000541 -0.000009 19 O 0.000857 -0.001096 -0.046713 0.002649 0.000003 -0.000059 20 O 0.002646 -0.046719 -0.001108 0.000859 -0.000059 0.000003 21 C -0.000137 0.000732 0.000721 -0.000136 0.000001 0.000001 22 H -0.000114 0.002597 0.002600 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036262 0.001904 -0.016815 0.001158 0.006466 -0.033902 2 C 0.344390 -0.057175 -0.046646 0.003154 -0.000038 0.369553 3 C -0.046610 0.003153 0.344442 -0.057190 0.369555 -0.000039 4 C -0.016852 0.001163 -0.036277 0.001918 -0.033901 0.006466 5 H 0.002531 0.000256 -0.000006 0.000006 -0.000115 -0.006160 6 H -0.000007 0.000006 0.002527 0.000258 -0.006161 -0.000115 7 C 4.901148 0.374900 0.326142 -0.034065 0.005106 -0.035564 8 H 0.374900 0.607816 -0.034069 -0.005358 -0.000130 -0.004832 9 C 0.326142 -0.034069 4.901039 0.374903 -0.035567 0.005106 10 H -0.034065 -0.005358 0.374903 0.607806 -0.004829 -0.000130 11 H 0.005106 -0.000130 -0.035567 -0.004829 0.608519 0.000001 12 H -0.035564 -0.004832 0.005106 -0.000130 0.000001 0.608517 13 C -0.024035 0.000034 -0.025002 0.005564 -0.040298 0.005117 14 H 0.002704 -0.000033 -0.010009 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004389 -0.000132 -0.002431 -0.000147 16 C -0.025016 0.005563 -0.024026 0.000034 0.005118 -0.040291 17 H -0.010011 0.000240 0.002702 -0.000033 -0.000133 -0.001193 18 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002429 19 O -0.031269 0.002535 0.219276 -0.044320 0.000922 -0.000068 20 O 0.219246 -0.044319 -0.031249 0.002537 -0.000068 0.000922 21 C -0.053692 0.005783 -0.053680 0.005786 -0.000361 -0.000360 22 H 0.002395 -0.000562 0.002384 -0.000563 0.000075 0.000075 23 H 0.002740 0.000196 0.002747 0.000196 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034172 0.000925 0.002036 -0.027304 0.005232 -0.004721 2 C -0.039843 0.001512 0.001718 0.345174 -0.033159 -0.030135 3 C 0.345077 -0.033158 -0.030126 -0.039886 0.001516 0.001719 4 C -0.027264 0.005232 -0.004734 -0.034129 0.000924 0.002035 5 H -0.000179 0.000021 -0.000009 0.003721 -0.000204 0.000541 6 H 0.003725 -0.000204 0.000541 -0.000177 0.000021 -0.000009 7 C -0.024035 0.002704 0.000180 -0.025016 -0.010011 0.004390 8 H 0.000034 -0.000033 0.000008 0.005563 0.000240 -0.000132 9 C -0.025002 -0.010009 0.004389 -0.024026 0.002702 0.000180 10 H 0.005564 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040298 -0.001192 -0.002431 0.005118 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040291 -0.001193 -0.002429 13 C 5.092667 0.360274 0.368142 0.356034 -0.034275 -0.031220 14 H 0.360274 0.592734 -0.035499 -0.034278 -0.010892 0.004335 15 H 0.368142 -0.035499 0.593569 -0.031220 0.004334 -0.011334 16 C 0.356034 -0.034278 -0.031220 5.092595 0.360281 0.368138 17 H -0.034275 -0.010892 0.004334 0.360281 0.592690 -0.035497 18 H -0.031220 0.004335 -0.011334 0.368138 -0.035497 0.593571 19 O -0.002128 0.010274 0.000183 0.000937 -0.000404 -0.000019 20 O 0.000943 -0.000406 -0.000019 -0.002138 0.010288 0.000184 21 C 0.000532 -0.000877 0.000028 0.000528 -0.000876 0.000028 22 H -0.001005 0.000134 0.000004 -0.001002 0.000132 0.000003 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.000857 0.002646 -0.000137 -0.000114 0.000015 2 C -0.001096 -0.046719 0.000732 0.002597 -0.000398 3 C -0.046713 -0.001108 0.000721 0.002600 -0.000398 4 C 0.002649 0.000859 -0.000136 -0.000114 0.000015 5 H 0.000003 -0.000059 0.000001 0.000001 0.000000 6 H -0.000059 0.000003 0.000001 0.000001 0.000000 7 C -0.031269 0.219246 -0.053692 0.002395 0.002740 8 H 0.002535 -0.044319 0.005783 -0.000562 0.000196 9 C 0.219276 -0.031249 -0.053680 0.002384 0.002747 10 H -0.044320 0.002537 0.005786 -0.000563 0.000196 11 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 12 H -0.000068 0.000922 -0.000360 0.000075 -0.000002 13 C -0.002128 0.000943 0.000532 -0.001005 0.000144 14 H 0.010274 -0.000406 -0.000877 0.000134 0.000142 15 H 0.000183 -0.000019 0.000028 0.000004 -0.000002 16 C 0.000937 -0.002138 0.000528 -0.001002 0.000144 17 H -0.000404 0.010288 -0.000876 0.000132 0.000142 18 H -0.000019 0.000184 0.000028 0.000003 -0.000002 19 O 8.286333 -0.046075 0.254766 -0.052606 -0.034336 20 O -0.046075 8.286413 0.254743 -0.052615 -0.034331 21 C 0.254766 0.254743 4.661036 0.347626 0.371806 22 H -0.052606 -0.052615 0.347626 0.684334 -0.062505 23 H -0.034336 -0.034331 0.371806 -0.062505 0.604505 Mulliken charges: 1 1 C -0.118470 2 C -0.145194 3 C -0.145198 4 C -0.118445 5 H 0.131319 6 H 0.131323 7 C 0.127511 8 H 0.143052 9 C 0.127508 10 H 0.143052 11 H 0.129611 12 H 0.129609 13 C -0.278832 14 H 0.148156 15 H 0.140519 16 C -0.278801 17 H 0.148176 18 H 0.140513 19 O -0.519644 20 O -0.519677 21 C 0.206002 22 H 0.128726 23 H 0.149183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012850 2 C -0.015585 3 C -0.015588 4 C 0.012877 7 C 0.270563 9 C 0.270560 13 C 0.009843 16 C 0.009888 19 O -0.519644 20 O -0.519677 21 C 0.483912 Electronic spatial extent (au): = 1324.6500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3639 Y= -0.0003 Z= 0.1191 Tot= 1.3691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5453 YY= -66.7319 ZZ= -63.3257 XY= -0.0005 XZ= -2.0324 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3224 YY= -1.8643 ZZ= 1.5419 XY= -0.0005 XZ= -2.0324 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2911 YYY= -0.0026 ZZZ= -2.7019 XYY= 9.5747 XXY= 0.0022 XXZ= 1.7938 XZZ= -6.5491 YZZ= 0.0010 YYZ= -2.7131 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7471 YYYY= -450.9087 ZZZZ= -383.5333 XXXY= -0.0066 XXXZ= -15.5822 YYYX= -0.0023 YYYZ= -0.0004 ZZZX= 8.5369 ZZZY= 0.0008 XXYY= -233.9708 XXZZ= -209.4054 YYZZ= -136.5670 XXYZ= -0.0040 YYXZ= -4.0931 ZZXY= 0.0005 N-N= 6.751376107315D+02 E-N=-2.515439681801D+03 KE= 4.958035903190D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147630 29.026801 2 O -19.147620 29.026783 3 O -10.277411 15.889686 4 O -10.240726 15.887573 5 O -10.240546 15.896265 6 O -10.193963 15.895416 7 O -10.193934 15.886183 8 O -10.185458 15.874846 9 O -10.184632 15.888811 10 O -10.183857 15.882921 11 O -10.183662 15.889397 12 O -1.066398 2.259662 13 O -0.980028 2.722401 14 O -0.861555 1.371615 15 O -0.749165 1.541599 16 O -0.748123 1.508423 17 O -0.740327 1.544659 18 O -0.638083 1.724006 19 O -0.614200 1.554554 20 O -0.590722 1.503610 21 O -0.586760 1.470970 22 O -0.525123 0.984593 23 O -0.508043 1.065345 24 O -0.495029 1.515915 25 O -0.479258 1.456287 26 O -0.448401 1.108909 27 O -0.430716 1.555017 28 O -0.428837 1.401175 29 O -0.406582 1.371307 30 O -0.403555 1.311170 31 O -0.397139 1.177434 32 O -0.385179 1.203626 33 O -0.372627 1.538804 34 O -0.352647 1.601790 35 O -0.329332 2.132496 36 O -0.321971 1.648042 37 O -0.302658 1.510188 38 O -0.301919 1.546124 39 O -0.260843 1.627162 40 O -0.259820 2.131813 41 O -0.236971 1.768417 42 V 0.011853 1.423248 43 V 0.077403 0.945694 44 V 0.096174 1.104373 45 V 0.109628 1.075038 46 V 0.122981 1.951910 47 V 0.130566 1.239218 48 V 0.138356 1.342710 49 V 0.141275 1.025160 50 V 0.154961 1.157020 51 V 0.171038 1.261024 52 V 0.171112 1.662034 53 V 0.171811 1.353883 54 V 0.198269 2.053751 55 V 0.200761 1.223626 56 V 0.210025 1.422002 57 V 0.212951 1.702995 58 V 0.224752 1.708624 59 V 0.225736 1.204777 60 V 0.241472 1.600114 61 V 0.244009 1.642126 62 V 0.253038 1.649321 63 V 0.279766 1.702663 64 V 0.314191 2.572329 65 V 0.344485 1.867492 66 V 0.395229 2.123000 67 V 0.422549 2.116279 68 V 0.486232 1.664054 69 V 0.499973 1.952630 70 V 0.514799 1.786807 71 V 0.531304 1.877849 72 V 0.548110 2.567918 73 V 0.556619 2.002619 74 V 0.562646 2.261330 75 V 0.592817 2.311702 76 V 0.598839 2.405854 77 V 0.604352 2.359831 78 V 0.622753 2.207238 79 V 0.639549 2.525654 80 V 0.640697 2.277134 81 V 0.661548 2.342229 82 V 0.676352 2.524697 83 V 0.678805 2.648596 84 V 0.710297 2.396128 85 V 0.712881 2.252010 86 V 0.768195 2.261691 87 V 0.791198 2.058356 88 V 0.805277 2.667804 89 V 0.809808 2.234576 90 V 0.829239 2.505175 91 V 0.830106 2.669902 92 V 0.839617 2.729229 93 V 0.844200 2.728778 94 V 0.852927 2.491604 95 V 0.859807 2.571836 96 V 0.865718 2.696814 97 V 0.879970 2.626069 98 V 0.898063 2.562404 99 V 0.913470 2.659988 100 V 0.913650 2.391444 101 V 0.933610 2.693647 102 V 0.937639 2.786617 103 V 0.942156 2.781156 104 V 0.961624 2.412034 105 V 1.031236 2.555561 106 V 1.036580 2.761282 107 V 1.074054 2.327876 108 V 1.103284 2.818498 109 V 1.113399 3.134116 110 V 1.161702 2.395262 111 V 1.173682 2.571982 112 V 1.204069 2.572385 113 V 1.221994 2.318016 114 V 1.259624 2.509915 115 V 1.305517 2.580284 116 V 1.331858 2.540194 117 V 1.377250 2.967780 118 V 1.393681 2.869668 119 V 1.490029 2.675651 120 V 1.494175 2.633105 121 V 1.537445 2.718217 122 V 1.581944 2.733792 123 V 1.589733 2.702882 124 V 1.635967 2.843449 125 V 1.640430 2.937804 126 V 1.677464 2.901157 127 V 1.698067 2.990691 128 V 1.718202 3.021658 129 V 1.731295 2.966364 130 V 1.761515 3.077090 131 V 1.776026 3.023088 132 V 1.792729 3.070027 133 V 1.823300 3.323812 134 V 1.826921 3.009057 135 V 1.865796 3.321466 136 V 1.897125 3.230611 137 V 1.923873 3.305439 138 V 1.932161 3.384935 139 V 1.966476 3.813111 140 V 1.990876 3.478576 141 V 2.009025 3.688710 142 V 2.025401 3.448631 143 V 2.048519 3.456676 144 V 2.050555 3.710988 145 V 2.072628 3.503201 146 V 2.101604 3.515431 147 V 2.118549 3.565954 148 V 2.124773 3.541617 149 V 2.188225 3.443837 150 V 2.198803 3.723285 151 V 2.202612 3.985409 152 V 2.236098 3.747535 153 V 2.251544 3.643340 154 V 2.306352 3.762259 155 V 2.351009 3.728657 156 V 2.371646 3.810890 157 V 2.385036 3.778569 158 V 2.406181 3.737852 159 V 2.428211 3.970073 160 V 2.437833 3.882751 161 V 2.447163 3.882354 162 V 2.473002 3.927437 163 V 2.534591 3.959006 164 V 2.574835 4.025862 165 V 2.608687 4.255593 166 V 2.661664 4.187884 167 V 2.666897 4.142293 168 V 2.697137 4.223929 169 V 2.697365 4.170256 170 V 2.731111 4.242125 171 V 2.774352 4.458651 172 V 2.786432 4.314493 173 V 2.823450 4.367674 174 V 2.871936 4.586362 175 V 2.895173 4.661618 176 V 2.913344 4.624308 177 V 2.998286 4.599505 178 V 3.151887 5.081222 179 V 3.997292 10.765422 180 V 4.171007 10.159067 181 V 4.184587 10.552173 182 V 4.264404 10.282723 183 V 4.281464 10.292327 184 V 4.416838 10.680883 185 V 4.428337 10.553443 186 V 4.557191 10.557412 187 V 4.564982 10.641527 188 V 4.709434 11.103149 189 V 5.028457 12.111805 Total kinetic energy from orbitals= 4.958035903190D+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 0.004512847 0.001294419 0.002612097 2 6 -0.002693882 -0.001823527 -0.004860487 3 6 -0.002719866 0.001829473 -0.004839660 4 6 0.004595091 -0.001291888 0.002476729 5 1 -0.006957743 0.000394634 -0.003542994 6 1 -0.006970878 -0.000390962 -0.003521952 7 6 0.012797249 -0.007502431 0.002812105 8 1 -0.006816889 0.006260719 0.006240150 9 6 0.012799424 0.007502710 0.002800186 10 1 -0.006817799 -0.006269089 0.006250784 11 1 0.000216134 -0.008647859 -0.001015636 12 1 0.000216334 0.008647131 -0.001006003 13 6 0.003369329 0.007528184 0.007608965 14 1 -0.005274160 -0.001209056 -0.002944180 15 1 0.003995254 -0.000769933 -0.004259917 16 6 0.003380196 -0.007544393 0.007593493 17 1 -0.005276597 0.001211859 -0.002946528 18 1 0.003988914 0.000770393 -0.004264382 19 8 0.003160376 -0.013066288 0.004453489 20 8 0.003167223 0.013083883 0.004438526 21 6 -0.018802416 -0.000007982 -0.023595360 22 1 0.007514535 -0.000000568 -0.000012799 23 1 -0.001382678 0.000000571 0.009523373 ------------------------------------------------------------------- Cartesian Forces: Max 0.023595360 RMS 0.006553656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013081759 RMS 0.003038510 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 --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08373 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18920 0.20782 0.23749 0.24148 Eigenvalues --- 0.25430 0.25787 0.27144 0.27713 0.27808 Eigenvalues --- 0.29935 0.32905 0.32905 0.32940 0.32942 Eigenvalues --- 0.33158 0.33159 0.33287 0.33287 0.33745 Eigenvalues --- 0.33780 0.36130 0.36216 0.36217 0.36262 Eigenvalues --- 0.39146 0.39355 0.50942 RFO step: Lambda=-7.82891915D-03 EMin= 3.62576632D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02385437 RMS(Int)= 0.00060801 Iteration 2 RMS(Cart)= 0.00054826 RMS(Int)= 0.00029734 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86809 0.00119 0.00000 0.00199 0.00195 2.87004 R2 2.53610 -0.00451 0.00000 -0.01020 -0.01031 2.52579 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.93620 -0.00191 0.00000 -0.00692 -0.00681 2.92940 R5 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R6 2.93043 -0.00017 0.00000 0.00117 0.00109 2.93152 R7 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R8 2.93625 -0.00192 0.00000 -0.00700 -0.00688 2.92936 R9 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R10 2.93034 -0.00015 0.00000 0.00129 0.00121 2.93155 R11 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R12 2.09153 -0.00848 0.00000 -0.02516 -0.02516 2.06637 R13 2.94320 -0.00461 0.00000 -0.01535 -0.01518 2.92802 R14 2.72847 -0.00484 0.00000 -0.01184 -0.01188 2.71659 R15 2.09156 -0.00850 0.00000 -0.02519 -0.02519 2.06637 R16 2.72844 -0.00483 0.00000 -0.01183 -0.01187 2.71657 R17 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R18 2.08551 -0.00562 0.00000 -0.01651 -0.01651 2.06901 R19 2.91807 0.00362 0.00000 0.01763 0.01739 2.93546 R20 2.08774 -0.00607 0.00000 -0.01789 -0.01789 2.06985 R21 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R22 2.71846 -0.01308 0.00000 -0.03316 -0.03302 2.68544 R23 2.71852 -0.01308 0.00000 -0.03318 -0.03304 2.68548 R24 2.07702 -0.00122 0.00000 -0.00353 -0.00353 2.07349 R25 2.07763 -0.00400 0.00000 -0.01158 -0.01158 2.06605 A1 1.99982 -0.00017 0.00000 -0.00582 -0.00588 1.99394 A2 2.08005 0.00511 0.00000 0.03288 0.03291 2.11296 A3 2.20319 -0.00492 0.00000 -0.02698 -0.02696 2.17624 A4 1.84534 0.00092 0.00000 0.01539 0.01541 1.86075 A5 1.97475 -0.00102 0.00000 -0.01281 -0.01278 1.96197 A6 1.87399 0.00148 0.00000 0.01235 0.01238 1.88637 A7 1.92788 -0.00021 0.00000 -0.01009 -0.01013 1.91775 A8 1.90738 -0.00100 0.00000 -0.00722 -0.00724 1.90014 A9 1.93130 -0.00011 0.00000 0.00325 0.00315 1.93444 A10 1.84545 0.00091 0.00000 0.01521 0.01523 1.86068 A11 1.97476 -0.00102 0.00000 -0.01281 -0.01278 1.96198 A12 1.87381 0.00149 0.00000 0.01253 0.01256 1.88637 A13 1.92789 -0.00022 0.00000 -0.01014 -0.01018 1.91771 A14 1.90746 -0.00101 0.00000 -0.00723 -0.00725 1.90021 A15 1.93126 -0.00011 0.00000 0.00332 0.00321 1.93447 A16 1.99981 -0.00017 0.00000 -0.00583 -0.00589 1.99392 A17 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A18 2.08005 0.00511 0.00000 0.03288 0.03291 2.11296 A19 1.95099 -0.00289 0.00000 -0.03691 -0.03832 1.91267 A20 1.91451 0.00026 0.00000 -0.00341 -0.00355 1.91096 A21 1.95083 0.00336 0.00000 0.03603 0.03593 1.98677 A22 1.99180 -0.00099 0.00000 -0.03062 -0.03175 1.96005 A23 1.81448 0.00220 0.00000 0.04220 0.04287 1.85736 A24 1.83640 -0.00156 0.00000 -0.00051 -0.00068 1.83572 A25 1.91455 0.00027 0.00000 -0.00344 -0.00358 1.91097 A26 1.95093 -0.00290 0.00000 -0.03695 -0.03837 1.91257 A27 1.95094 0.00336 0.00000 0.03603 0.03593 1.98687 A28 1.99183 -0.00099 0.00000 -0.03064 -0.03178 1.96006 A29 1.83634 -0.00156 0.00000 -0.00045 -0.00061 1.83573 A30 1.81441 0.00221 0.00000 0.04224 0.04292 1.85733 A31 1.90702 0.00013 0.00000 -0.00075 -0.00069 1.90634 A32 1.91158 -0.00082 0.00000 -0.01310 -0.01306 1.89852 A33 1.91978 -0.00145 0.00000 -0.01041 -0.01042 1.90936 A34 1.85898 -0.00024 0.00000 0.00184 0.00171 1.86069 A35 1.93621 0.00126 0.00000 0.01245 0.01235 1.94856 A36 1.92921 0.00113 0.00000 0.01001 0.00993 1.93915 A37 1.91982 -0.00144 0.00000 -0.01045 -0.01047 1.90936 A38 1.90694 0.00012 0.00000 -0.00069 -0.00063 1.90630 A39 1.91165 -0.00082 0.00000 -0.01318 -0.01315 1.89850 A40 1.93615 0.00126 0.00000 0.01252 0.01243 1.94858 A41 1.92925 0.00113 0.00000 0.00998 0.00990 1.93914 A42 1.85898 -0.00023 0.00000 0.00188 0.00175 1.86073 A43 1.91060 -0.00020 0.00000 -0.00803 -0.00777 1.90283 A44 1.91059 -0.00020 0.00000 -0.00800 -0.00773 1.90286 A45 1.87053 0.00352 0.00000 0.01816 0.01790 1.88843 A46 1.91207 0.00109 0.00000 0.00976 0.00960 1.92167 A47 1.87353 0.00158 0.00000 0.02214 0.02145 1.89498 A48 1.91199 0.00109 0.00000 0.00975 0.00960 1.92159 A49 1.87358 0.00158 0.00000 0.02214 0.02145 1.89502 A50 2.01645 -0.00803 0.00000 -0.07547 -0.07540 1.94104 D1 -1.03157 0.00088 0.00000 0.00344 0.00321 -1.02836 D2 3.13944 0.00113 0.00000 0.01313 0.01302 -3.13073 D3 1.00333 0.00088 0.00000 0.00853 0.00862 1.01196 D4 2.12588 0.00019 0.00000 -0.00162 -0.00185 2.12403 D5 0.01370 0.00044 0.00000 0.00806 0.00796 0.02166 D6 -2.12240 0.00019 0.00000 0.00347 0.00356 -2.11885 D7 0.00071 -0.00002 0.00000 -0.00071 -0.00070 0.00000 D8 -3.12533 -0.00084 0.00000 -0.00555 -0.00535 -3.13068 D9 3.12514 0.00084 0.00000 0.00543 0.00522 3.13035 D10 -0.00090 0.00002 0.00000 0.00059 0.00057 -0.00033 D11 -1.25103 0.00279 0.00000 0.07061 0.07011 -1.18092 D12 0.97644 -0.00051 0.00000 -0.00046 -0.00031 0.97612 D13 3.00639 -0.00027 0.00000 0.01830 0.01851 3.02490 D14 0.89130 0.00201 0.00000 0.05889 0.05833 0.94963 D15 3.11876 -0.00130 0.00000 -0.01217 -0.01209 3.10667 D16 -1.13447 -0.00105 0.00000 0.00658 0.00673 -1.12773 D17 3.02000 0.00107 0.00000 0.05169 0.05113 3.07113 D18 -1.03572 -0.00223 0.00000 -0.01937 -0.01929 -1.05501 D19 0.99423 -0.00199 0.00000 -0.00062 -0.00046 0.99377 D20 -0.95501 -0.00015 0.00000 -0.00560 -0.00574 -0.96075 D21 -3.08429 -0.00087 0.00000 -0.01402 -0.01405 -3.09834 D22 1.16874 -0.00020 0.00000 -0.00843 -0.00844 1.16030 D23 1.03869 0.00120 0.00000 0.01530 0.01522 1.05390 D24 -1.09059 0.00048 0.00000 0.00688 0.00690 -1.08369 D25 -3.12075 0.00115 0.00000 0.01247 0.01252 -3.10823 D26 -3.11786 0.00020 0.00000 0.00003 -0.00013 -3.11799 D27 1.03605 -0.00052 0.00000 -0.00839 -0.00844 1.02761 D28 -0.99411 0.00015 0.00000 -0.00280 -0.00282 -0.99693 D29 1.03061 -0.00086 0.00000 -0.00243 -0.00220 1.02842 D30 -2.12535 -0.00019 0.00000 0.00149 0.00170 -2.12365 D31 -3.14029 -0.00111 0.00000 -0.01230 -0.01219 3.13071 D32 -0.01307 -0.00045 0.00000 -0.00838 -0.00829 -0.02136 D33 -1.00435 -0.00085 0.00000 -0.00750 -0.00759 -1.01194 D34 2.12287 -0.00019 0.00000 -0.00358 -0.00369 2.11918 D35 -0.97672 0.00051 0.00000 0.00049 0.00034 -0.97637 D36 1.25078 -0.00280 0.00000 -0.07067 -0.07017 1.18061 D37 -3.00669 0.00026 0.00000 -0.01833 -0.01855 -3.02524 D38 -3.11913 0.00130 0.00000 0.01235 0.01227 -3.10687 D39 -0.89163 -0.00201 0.00000 -0.05881 -0.05825 -0.94988 D40 1.13408 0.00105 0.00000 -0.00647 -0.00663 1.12746 D41 1.03533 0.00224 0.00000 0.01952 0.01943 1.05477 D42 -3.02035 -0.00107 0.00000 -0.05164 -0.05108 -3.07143 D43 -0.99464 0.00199 0.00000 0.00070 0.00054 -0.99410 D44 3.08435 0.00087 0.00000 0.01395 0.01398 3.09833 D45 -1.16868 0.00019 0.00000 0.00833 0.00834 -1.16034 D46 0.95497 0.00015 0.00000 0.00563 0.00577 0.96073 D47 1.09057 -0.00048 0.00000 -0.00683 -0.00685 1.08371 D48 3.12073 -0.00115 0.00000 -0.01245 -0.01250 3.10823 D49 -1.03881 -0.00120 0.00000 -0.01515 -0.01507 -1.05388 D50 -1.03612 0.00053 0.00000 0.00847 0.00852 -1.02760 D51 0.99404 -0.00015 0.00000 0.00286 0.00288 0.99691 D52 3.11768 -0.00019 0.00000 0.00016 0.00031 3.11799 D53 0.00032 0.00000 0.00000 -0.00016 -0.00016 0.00016 D54 -2.20417 0.00444 0.00000 0.07591 0.07557 -2.12860 D55 2.10140 0.00322 0.00000 0.04048 0.04031 2.14171 D56 2.20482 -0.00444 0.00000 -0.07611 -0.07578 2.12904 D57 0.00033 0.00000 0.00000 -0.00005 -0.00005 0.00028 D58 -1.97729 -0.00121 0.00000 -0.03548 -0.03531 -2.01260 D59 -2.10065 -0.00322 0.00000 -0.04077 -0.04060 -2.14126 D60 1.97805 0.00121 0.00000 0.03530 0.03512 2.01317 D61 0.00043 0.00000 0.00000 -0.00013 -0.00014 0.00030 D62 -1.88056 -0.00143 0.00000 -0.01809 -0.01816 -1.89872 D63 2.29537 -0.00108 0.00000 -0.01868 -0.01951 2.27586 D64 0.19629 -0.00028 0.00000 -0.00331 -0.00317 0.19312 D65 1.87991 0.00144 0.00000 0.01832 0.01839 1.89830 D66 -0.19701 0.00028 0.00000 0.00354 0.00340 -0.19361 D67 -2.29607 0.00108 0.00000 0.01889 0.01972 -2.27635 D68 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00002 D69 2.11200 0.00002 0.00000 0.00023 0.00015 2.11215 D70 -2.11307 0.00124 0.00000 0.01671 0.01675 -2.09632 D71 -2.11179 -0.00002 0.00000 -0.00043 -0.00036 -2.11215 D72 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D73 2.05816 0.00122 0.00000 0.01642 0.01654 2.07470 D74 2.11326 -0.00124 0.00000 -0.01684 -0.01688 2.09638 D75 -2.05809 -0.00121 0.00000 -0.01647 -0.01658 -2.07467 D76 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D77 0.32336 0.00047 0.00000 -0.00164 -0.00146 0.32190 D78 -1.74971 -0.00344 0.00000 -0.02907 -0.02919 -1.77890 D79 2.33144 0.00478 0.00000 0.04361 0.04405 2.37549 D80 -0.32305 -0.00047 0.00000 0.00154 0.00136 -0.32170 D81 1.75007 0.00344 0.00000 0.02897 0.02909 1.77916 D82 -2.33110 -0.00478 0.00000 -0.04372 -0.04415 -2.37525 Item Value Threshold Converged? Maximum Force 0.013082 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133646 0.001800 NO RMS Displacement 0.023894 0.001200 NO Predicted change in Energy=-4.217835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021994 -0.668014 -0.665417 2 6 0 -0.793919 -1.291898 -0.025701 3 6 0 -0.793688 1.291962 -0.025165 4 6 0 -2.021878 0.668578 -0.665141 5 1 0 -2.819189 -1.286411 -1.069522 6 1 0 -2.818823 1.287294 -1.069248 7 6 0 0.431597 -0.774625 -0.821669 8 1 0 0.413385 -1.189458 -1.833239 9 6 0 0.431648 0.774818 -0.821460 10 1 0 0.413183 1.189935 -1.832906 11 1 0 -0.819463 2.384923 -0.050828 12 1 0 -0.819910 -2.384842 -0.051806 13 6 0 -0.697372 0.776397 1.434793 14 1 0 0.207832 1.180209 1.900908 15 1 0 -1.545240 1.170599 2.004412 16 6 0 -0.697525 -0.776983 1.434464 17 1 0 0.207600 -1.181187 1.900391 18 1 0 -1.545495 -1.171254 2.003880 19 8 0 1.696307 1.151110 -0.250861 20 8 0 1.696074 -1.151148 -0.250793 21 6 0 2.312144 -0.000052 0.310405 22 1 0 2.188739 -0.000057 1.400688 23 1 0 3.369392 -0.000134 0.031935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518762 0.000000 3 C 2.400035 2.583861 0.000000 4 C 1.336592 2.400049 1.518759 0.000000 5 H 1.086846 2.278445 3.441125 2.149700 0.000000 6 H 2.149708 3.441142 2.278443 1.086845 2.573705 7 C 2.460872 1.550169 2.531111 2.850768 3.300146 8 H 2.750779 2.176068 3.299031 3.278302 3.322980 9 C 2.850697 2.531119 1.550152 2.460795 3.857219 10 H 3.277971 3.298875 2.175977 2.750456 4.142857 11 H 3.338297 3.676996 1.093566 2.183809 4.302945 12 H 2.183810 1.093565 3.676995 3.338306 2.497881 13 C 2.872600 2.533813 1.551309 2.485088 3.876709 14 H 3.869636 3.290386 2.173773 3.437729 4.906172 15 H 3.276550 3.278679 2.167658 2.757847 4.136292 16 C 2.485075 1.551294 2.533831 2.872612 3.321283 17 H 3.437704 2.173736 3.290412 3.869646 4.241804 18 H 2.757798 2.167630 3.278669 3.276522 3.328867 19 O 4.160148 3.495742 2.504167 3.772183 5.196289 20 O 3.772183 2.504105 3.495513 4.160079 4.590884 21 C 4.492567 3.380748 3.380548 4.492494 5.467128 22 H 4.737640 3.549604 3.549259 4.737512 5.730269 23 H 5.477171 4.359487 4.359359 5.477124 6.416092 6 7 8 9 10 6 H 0.000000 7 C 3.857205 0.000000 8 H 4.143085 1.093477 0.000000 9 C 3.299938 1.549443 2.209619 0.000000 10 H 3.322426 2.209623 2.379393 1.093474 0.000000 11 H 2.497881 3.484550 4.180085 2.179814 2.474513 12 H 4.302956 2.179853 2.474564 3.484569 4.179936 13 C 3.321414 2.961732 3.972204 2.522967 3.475946 14 H 4.241926 3.359148 4.427351 2.761471 3.739470 15 H 3.329116 3.959610 4.912601 3.471351 4.308225 16 C 3.876818 2.522907 3.475938 2.961809 3.972172 17 H 4.906261 2.761354 3.739306 3.359260 4.427413 18 H 4.136416 3.471301 4.308251 3.959651 4.912490 19 O 4.590719 2.373556 3.102913 1.437547 2.037346 20 O 5.196168 1.437558 2.037374 2.373559 3.103153 21 C 5.466948 2.327662 3.100836 2.327619 3.100952 22 H 5.730055 2.937069 3.876189 2.936961 3.876185 23 H 6.415924 3.155807 3.692065 3.155816 3.692299 11 12 13 14 15 11 H 0.000000 12 H 4.769766 0.000000 13 C 2.193018 3.495487 0.000000 14 H 2.513154 4.192725 1.095318 0.000000 15 H 2.495064 4.170767 1.094871 1.756150 0.000000 16 C 3.495513 2.192986 1.553380 2.206319 2.199213 17 H 4.192762 2.513093 2.206330 2.361397 2.934991 18 H 4.170772 2.495018 2.199209 2.934985 2.341853 19 O 2.809165 4.344414 2.951531 2.616585 3.948957 20 O 4.344158 2.809231 3.505027 3.504270 4.580674 21 C 3.952918 3.953250 3.305194 2.889784 4.372584 22 H 4.104182 4.104743 2.988926 2.359501 3.959485 23 H 4.820981 4.821213 4.371450 3.857685 5.423549 16 17 18 19 20 16 C 0.000000 17 H 1.095317 0.000000 18 H 1.094868 1.756175 0.000000 19 O 3.505467 3.504817 4.581104 0.000000 20 O 2.951171 2.616113 3.948636 2.302258 0.000000 21 C 3.305335 2.890024 4.372751 1.421073 1.421093 22 H 2.989193 2.360018 3.959804 2.072508 2.072467 23 H 4.371543 3.857841 5.423670 2.050500 2.050551 21 22 23 21 C 0.000000 22 H 1.097245 0.000000 23 H 1.093306 1.807601 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 2.027664 0.668026 -0.668492 2 6 0 0.799587 1.291906 -0.028775 3 6 0 0.799365 -1.291954 -0.028239 4 6 0 2.027553 -0.668566 -0.668215 5 1 0 2.824856 1.286426 -1.072596 6 1 0 2.824500 -1.287279 -1.072322 7 6 0 -0.425927 0.774628 -0.824743 8 1 0 -0.407717 1.189462 -1.836313 9 6 0 -0.425972 -0.774815 -0.824534 10 1 0 -0.407506 -1.189931 -1.835980 11 1 0 0.825144 -2.384915 -0.053902 12 1 0 0.825574 2.384850 -0.054880 13 6 0 0.703047 -0.776390 1.431719 14 1 0 -0.202155 -1.180205 1.897834 15 1 0 1.550916 -1.170589 2.001338 16 6 0 0.703195 0.776991 1.431390 17 1 0 -0.201932 1.181192 1.897316 18 1 0 1.551163 1.171264 2.000806 19 8 0 -1.690631 -1.151111 -0.253935 20 8 0 -1.690406 1.151147 -0.253867 21 6 0 -2.306472 0.000049 0.307330 22 1 0 -2.183067 0.000054 1.397614 23 1 0 -3.363719 0.000128 0.028861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131166 1.1749706 1.0761146 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 675.8599913663 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= 7.28D-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\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000144 -0.000002 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501727 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.002327185 -0.003877229 0.000512693 2 6 -0.000830178 -0.000366479 -0.001061121 3 6 -0.000830768 0.000369845 -0.001055677 4 6 0.002336196 0.003875412 0.000501705 5 1 -0.000588411 0.000879974 -0.000159686 6 1 -0.000596710 -0.000880629 -0.000146058 7 6 0.004584909 -0.002806591 0.001425790 8 1 -0.000666688 0.000474757 -0.000637469 9 6 0.004585469 0.002806453 0.001416614 10 1 -0.000661492 -0.000476687 -0.000639551 11 1 0.000144141 0.000326722 0.000212183 12 1 0.000145401 -0.000327081 0.000209553 13 6 -0.000469885 0.000843212 0.001466191 14 1 0.000186497 -0.000444474 -0.000575822 15 1 -0.000096653 -0.000523638 0.000119012 16 6 -0.000471660 -0.000842126 0.001469476 17 1 0.000185058 0.000447205 -0.000573095 18 1 -0.000095916 0.000523039 0.000122220 19 8 -0.002405187 -0.005041854 0.000441504 20 8 -0.002398745 0.005044481 0.000432533 21 6 -0.008406863 -0.000004850 -0.007954984 22 1 0.001885333 0.000002418 0.002515080 23 1 0.002138964 -0.000001880 0.001958908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008406863 RMS 0.002203085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110673 RMS 0.000930978 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6794D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07642 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09163 0.10045 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19020 0.20794 0.23703 0.24190 Eigenvalues --- 0.25245 0.25776 0.27138 0.27761 0.27795 Eigenvalues --- 0.29958 0.32053 0.32905 0.32924 0.32941 Eigenvalues --- 0.33109 0.33159 0.33250 0.33287 0.33746 Eigenvalues --- 0.34367 0.35007 0.36127 0.36216 0.36265 Eigenvalues --- 0.39357 0.39450 0.51661 RFO step: Lambda=-5.92423691D-04 EMin= 3.65420542D-03 Quartic linear search produced a step of 0.10649. Iteration 1 RMS(Cart)= 0.00894041 RMS(Int)= 0.00009020 Iteration 2 RMS(Cart)= 0.00007424 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87004 -0.00170 0.00021 -0.00625 -0.00604 2.86400 R2 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.92940 -0.00014 -0.00072 -0.00009 -0.00080 2.92859 R5 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R6 2.93152 0.00116 0.00012 0.00438 0.00449 2.93601 R7 2.87004 -0.00170 0.00020 -0.00623 -0.00603 2.86401 R8 2.92936 -0.00014 -0.00073 -0.00005 -0.00077 2.92859 R9 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R10 2.93155 0.00115 0.00013 0.00433 0.00445 2.93600 R11 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R12 2.06637 0.00042 -0.00268 0.00220 -0.00048 2.06590 R13 2.92802 0.00059 -0.00162 0.00648 0.00486 2.93288 R14 2.71659 -0.00511 -0.00127 -0.01360 -0.01488 2.70172 R15 2.06637 0.00042 -0.00268 0.00221 -0.00048 2.06589 R16 2.71657 -0.00511 -0.00126 -0.01359 -0.01486 2.70171 R17 2.06985 -0.00025 -0.00190 -0.00029 -0.00219 2.06766 R18 2.06901 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93546 0.00055 0.00185 0.00090 0.00271 2.93818 R20 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R21 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R22 2.68544 -0.00401 -0.00352 -0.01163 -0.01510 2.67034 R23 2.68548 -0.00402 -0.00352 -0.01164 -0.01512 2.67035 R24 2.07349 0.00229 -0.00038 0.00759 0.00721 2.08070 R25 2.06605 0.00157 -0.00123 0.00550 0.00427 2.07032 A1 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A2 2.11296 0.00102 0.00350 0.00497 0.00847 2.12142 A3 2.17624 -0.00116 -0.00287 -0.00799 -0.01087 2.16537 A4 1.86075 -0.00064 0.00164 -0.00656 -0.00493 1.85582 A5 1.96197 0.00033 -0.00136 0.00449 0.00314 1.96511 A6 1.88637 0.00004 0.00132 -0.00061 0.00070 1.88707 A7 1.91775 0.00023 -0.00108 0.00237 0.00129 1.91904 A8 1.90014 0.00007 -0.00077 0.00003 -0.00074 1.89940 A9 1.93444 -0.00006 0.00034 -0.00008 0.00023 1.93467 A10 1.86068 -0.00064 0.00162 -0.00650 -0.00489 1.85579 A11 1.96198 0.00033 -0.00136 0.00449 0.00314 1.96512 A12 1.88637 0.00004 0.00134 -0.00064 0.00069 1.88707 A13 1.91771 0.00024 -0.00108 0.00240 0.00132 1.91903 A14 1.90021 0.00007 -0.00077 0.00000 -0.00077 1.89944 A15 1.93447 -0.00006 0.00034 -0.00011 0.00021 1.93467 A16 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99627 A17 2.17625 -0.00116 -0.00287 -0.00801 -0.01088 2.16537 A18 2.11296 0.00103 0.00350 0.00497 0.00847 2.12143 A19 1.91267 0.00002 -0.00408 0.00248 -0.00177 1.91090 A20 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A21 1.98677 -0.00028 0.00383 -0.00718 -0.00336 1.98341 A22 1.96005 -0.00020 -0.00338 -0.00307 -0.00656 1.95349 A23 1.85736 0.00069 0.00457 0.00828 0.01293 1.87029 A24 1.83572 -0.00052 -0.00007 -0.00252 -0.00263 1.83309 A25 1.91097 0.00026 -0.00038 0.00170 0.00130 1.91227 A26 1.91257 0.00003 -0.00409 0.00253 -0.00172 1.91085 A27 1.98687 -0.00028 0.00383 -0.00720 -0.00338 1.98349 A28 1.96006 -0.00020 -0.00338 -0.00308 -0.00657 1.95349 A29 1.83573 -0.00052 -0.00007 -0.00255 -0.00265 1.83307 A30 1.85733 0.00069 0.00457 0.00828 0.01293 1.87027 A31 1.90634 -0.00026 -0.00007 -0.00456 -0.00463 1.90171 A32 1.89852 0.00035 -0.00139 0.00605 0.00467 1.90319 A33 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A34 1.86069 0.00028 0.00018 0.00475 0.00492 1.86561 A35 1.94856 -0.00018 0.00132 -0.00537 -0.00407 1.94449 A36 1.93915 -0.00030 0.00106 -0.00281 -0.00177 1.93738 A37 1.90936 0.00011 -0.00111 0.00218 0.00106 1.91042 A38 1.90630 -0.00025 -0.00007 -0.00453 -0.00460 1.90171 A39 1.89850 0.00036 -0.00140 0.00608 0.00469 1.90319 A40 1.94858 -0.00018 0.00132 -0.00540 -0.00410 1.94448 A41 1.93914 -0.00030 0.00105 -0.00281 -0.00177 1.93737 A42 1.86073 0.00028 0.00019 0.00472 0.00490 1.86563 A43 1.90283 -0.00003 -0.00083 -0.00115 -0.00194 1.90089 A44 1.90286 -0.00003 -0.00082 -0.00117 -0.00196 1.90090 A45 1.88843 0.00106 0.00191 0.00313 0.00497 1.89340 A46 1.92167 0.00034 0.00102 0.00505 0.00602 1.92768 A47 1.89498 0.00031 0.00228 0.00484 0.00699 1.90196 A48 1.92159 0.00034 0.00102 0.00509 0.00605 1.92764 A49 1.89502 0.00030 0.00228 0.00482 0.00696 1.90198 A50 1.94104 -0.00226 -0.00803 -0.02229 -0.03030 1.91074 D1 -1.02836 -0.00004 0.00034 -0.00073 -0.00043 -1.02878 D2 -3.13073 -0.00010 0.00139 -0.00200 -0.00063 -3.13136 D3 1.01196 -0.00027 0.00092 -0.00440 -0.00348 1.00848 D4 2.12403 0.00012 -0.00020 0.00543 0.00522 2.12925 D5 0.02166 0.00006 0.00085 0.00416 0.00501 0.02667 D6 -2.11885 -0.00011 0.00038 0.00176 0.00217 -2.11668 D7 0.00000 0.00000 -0.00007 0.00012 0.00005 0.00005 D8 -3.13068 0.00016 -0.00057 0.00655 0.00595 -3.12473 D9 3.13035 -0.00015 0.00056 -0.00620 -0.00562 3.12473 D10 -0.00033 0.00000 0.00006 0.00022 0.00028 -0.00005 D11 -1.18092 0.00014 0.00747 0.00062 0.00803 -1.17289 D12 0.97612 0.00008 -0.00003 -0.00046 -0.00047 0.97565 D13 3.02490 -0.00057 0.00197 -0.00698 -0.00500 3.01991 D14 0.94963 0.00029 0.00621 0.00340 0.00955 0.95918 D15 3.10667 0.00023 -0.00129 0.00232 0.00105 3.10772 D16 -1.12773 -0.00043 0.00072 -0.00420 -0.00348 -1.13121 D17 3.07113 0.00040 0.00545 0.00479 0.01017 3.08130 D18 -1.05501 0.00034 -0.00205 0.00372 0.00167 -1.05334 D19 0.99377 -0.00032 -0.00005 -0.00280 -0.00286 0.99091 D20 -0.96075 0.00027 -0.00061 0.00467 0.00404 -0.95671 D21 -3.09834 0.00058 -0.00150 0.01286 0.01136 -3.08699 D22 1.16030 0.00019 -0.00090 0.00634 0.00545 1.16575 D23 1.05390 -0.00043 0.00162 -0.00338 -0.00177 1.05213 D24 -1.08369 -0.00011 0.00074 0.00480 0.00554 -1.07815 D25 -3.10823 -0.00051 0.00133 -0.00171 -0.00037 -3.10860 D26 -3.11799 -0.00014 -0.00001 -0.00048 -0.00050 -3.11849 D27 1.02761 0.00018 -0.00090 0.00771 0.00681 1.03441 D28 -0.99693 -0.00022 -0.00030 0.00120 0.00090 -0.99603 D29 1.02842 0.00004 -0.00023 0.00052 0.00033 1.02874 D30 -2.12365 -0.00013 0.00018 -0.00574 -0.00554 -2.12919 D31 3.13071 0.00010 -0.00130 0.00188 0.00060 3.13130 D32 -0.02136 -0.00006 -0.00088 -0.00438 -0.00527 -0.02663 D33 -1.01194 0.00027 -0.00081 0.00421 0.00340 -1.00854 D34 2.11918 0.00010 -0.00039 -0.00205 -0.00247 2.11671 D35 -0.97637 -0.00008 0.00004 0.00059 0.00061 -0.97577 D36 1.18061 -0.00014 -0.00747 -0.00045 -0.00787 1.17274 D37 -3.02524 0.00057 -0.00198 0.00717 0.00518 -3.02006 D38 -3.10687 -0.00023 0.00131 -0.00225 -0.00096 -3.10782 D39 -0.94988 -0.00029 -0.00620 -0.00329 -0.00943 -0.95931 D40 1.12746 0.00043 -0.00071 0.00433 0.00362 1.13107 D41 1.05477 -0.00034 0.00207 -0.00360 -0.00154 1.05322 D42 -3.07143 -0.00040 -0.00544 -0.00465 -0.01002 -3.08145 D43 -0.99410 0.00032 0.00006 0.00297 0.00303 -0.99107 D44 3.09833 -0.00058 0.00149 -0.01284 -0.01135 3.08698 D45 -1.16034 -0.00019 0.00089 -0.00632 -0.00544 -1.16578 D46 0.96073 -0.00027 0.00061 -0.00467 -0.00405 0.95669 D47 1.08371 0.00012 -0.00073 -0.00483 -0.00555 1.07816 D48 3.10823 0.00051 -0.00133 0.00169 0.00035 3.10858 D49 -1.05388 0.00043 -0.00160 0.00334 0.00175 -1.05213 D50 -1.02760 -0.00018 0.00091 -0.00773 -0.00682 -1.03442 D51 0.99691 0.00021 0.00031 -0.00122 -0.00091 0.99600 D52 3.11799 0.00013 0.00003 0.00043 0.00048 3.11847 D53 0.00016 0.00000 -0.00002 -0.00006 -0.00007 0.00009 D54 -2.12860 -0.00008 0.00805 -0.00241 0.00560 -2.12300 D55 2.14171 -0.00050 0.00429 -0.00924 -0.00497 2.13674 D56 2.12904 0.00008 -0.00807 0.00223 -0.00580 2.12323 D57 0.00028 0.00000 -0.00001 -0.00013 -0.00013 0.00015 D58 -2.01260 -0.00042 -0.00376 -0.00696 -0.01070 -2.02330 D59 -2.14126 0.00050 -0.00432 0.00908 0.00478 -2.13648 D60 2.01317 0.00041 0.00374 0.00673 0.01045 2.02362 D61 0.00030 0.00000 -0.00001 -0.00010 -0.00012 0.00018 D62 -1.89872 0.00016 -0.00193 0.01022 0.00825 -1.89047 D63 2.27586 -0.00018 -0.00208 0.00576 0.00357 2.27943 D64 0.19312 -0.00002 -0.00034 0.00657 0.00623 0.19935 D65 1.89830 -0.00016 0.00196 -0.01008 -0.00809 1.89021 D66 -0.19361 0.00002 0.00036 -0.00640 -0.00603 -0.19964 D67 -2.27635 0.00018 0.00210 -0.00557 -0.00336 -2.27971 D68 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 D69 2.11215 -0.00036 0.00002 -0.00771 -0.00770 2.10445 D70 -2.09632 -0.00033 0.00178 -0.00718 -0.00539 -2.10172 D71 -2.11215 0.00036 -0.00004 0.00777 0.00773 -2.10442 D72 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D73 2.07470 0.00003 0.00176 0.00056 0.00233 2.07703 D74 2.09638 0.00033 -0.00180 0.00719 0.00538 2.10177 D75 -2.07467 -0.00003 -0.00177 -0.00054 -0.00232 -2.07699 D76 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D77 0.32190 0.00025 -0.00016 0.01196 0.01185 0.33375 D78 -1.77890 -0.00102 -0.00311 0.00081 -0.00234 -1.78124 D79 2.37549 0.00136 0.00469 0.02207 0.02685 2.40234 D80 -0.32170 -0.00025 0.00014 -0.01203 -0.01193 -0.33363 D81 1.77916 0.00102 0.00310 -0.00091 0.00223 1.78139 D82 -2.37525 -0.00137 -0.00470 -0.02215 -0.02695 -2.40220 Item Value Threshold Converged? Maximum Force 0.005111 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059482 0.001800 NO RMS Displacement 0.008955 0.001200 NO Predicted change in Energy=-3.413018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014139 -0.669180 -0.666460 2 6 0 -0.790848 -1.294939 -0.026990 3 6 0 -0.790663 1.295027 -0.026478 4 6 0 -2.014061 0.669691 -0.666166 5 1 0 -2.819446 -1.278202 -1.070432 6 1 0 -2.819276 1.278985 -1.069913 7 6 0 0.431847 -0.775894 -0.825310 8 1 0 0.405333 -1.183962 -1.839173 9 6 0 0.431915 0.776121 -0.825068 10 1 0 0.405290 1.184511 -1.838795 11 1 0 -0.815937 2.387567 -0.051204 12 1 0 -0.816284 -2.387465 -0.052148 13 6 0 -0.691490 0.777159 1.434974 14 1 0 0.218636 1.176423 1.892620 15 1 0 -1.535212 1.169279 2.010719 16 6 0 -0.691621 -0.777657 1.434672 17 1 0 0.218433 -1.177241 1.892175 18 1 0 -1.535427 -1.169853 2.010243 19 8 0 1.689103 1.146664 -0.253958 20 8 0 1.688899 -1.146750 -0.254094 21 6 0 2.291477 -0.000124 0.310683 22 1 0 2.168105 -0.000205 1.404811 23 1 0 3.358772 -0.000188 0.063412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515565 0.000000 3 C 2.400953 2.589966 0.000000 4 C 1.338871 2.400951 1.515568 0.000000 5 H 1.087484 2.281285 3.439085 2.146245 0.000000 6 H 2.146244 3.439082 2.281289 1.087484 2.557187 7 C 2.453461 1.549744 2.534043 2.845612 3.298986 8 H 2.737536 2.174205 3.295702 3.265798 3.316480 9 C 2.845564 2.534042 1.549744 2.453442 3.853803 10 H 3.265605 3.295611 2.174169 2.737399 4.129680 11 H 3.340348 3.682671 1.093112 2.182837 4.300086 12 H 2.182829 1.093112 3.682670 3.340343 2.505998 13 C 2.873555 2.537873 1.553662 2.485062 3.876824 14 H 3.865285 3.288099 2.171564 3.433526 4.902531 15 H 3.282771 3.283094 2.172634 2.764887 4.139193 16 C 2.485071 1.553668 2.537870 2.873532 3.324715 17 H 3.433529 2.171566 3.288102 3.865269 4.244520 18 H 2.764883 2.172639 3.283068 3.282709 3.339312 19 O 4.145051 3.487563 2.494594 3.756439 5.183977 20 O 3.756410 2.494531 3.487451 4.145018 4.583543 21 C 4.465510 3.360253 3.360161 4.465484 5.446329 22 H 4.714749 3.532958 3.532778 4.714681 5.712773 23 H 5.463372 4.347862 4.347813 5.463365 6.410094 6 7 8 9 10 6 H 0.000000 7 C 3.853849 0.000000 8 H 4.129887 1.093225 0.000000 9 C 3.298949 1.552014 2.207043 0.000000 10 H 3.316312 2.207044 2.368473 1.093222 0.000000 11 H 2.506010 3.487648 4.176619 2.180082 2.476736 12 H 4.300079 2.180085 2.476737 3.487647 4.176525 13 C 3.324719 2.963569 3.971027 2.523852 3.476554 14 H 4.244529 3.353229 4.419565 2.755278 3.736089 15 H 3.339333 3.961827 4.911733 3.473593 4.310979 16 C 3.876807 2.523827 3.476557 2.963610 3.971008 17 H 4.902519 2.755241 3.736032 3.353298 4.419607 18 H 4.139134 3.473576 4.311003 3.961847 4.911670 19 O 4.583532 2.367142 3.097222 1.429681 2.039931 20 O 5.183955 1.429686 2.039951 2.367161 3.097371 21 C 5.446280 2.313120 3.095302 2.313105 3.095371 22 H 5.712665 2.930823 3.877122 2.930767 3.877119 23 H 6.410069 3.155699 3.707284 3.155716 3.707420 11 12 13 14 15 11 H 0.000000 12 H 4.775032 0.000000 13 C 2.194909 3.498850 0.000000 14 H 2.513098 4.189807 1.094158 0.000000 15 H 2.500621 4.174051 1.094123 1.757834 0.000000 16 C 3.498846 2.194916 1.554816 2.203796 2.198644 17 H 4.189809 2.513100 2.203786 2.353664 2.931805 18 H 4.174022 2.500640 2.198640 2.931822 2.339132 19 O 2.802886 4.336791 2.942150 2.602106 3.940238 20 O 4.336677 2.802873 3.495802 3.488150 4.570368 21 C 3.935486 3.935635 3.281203 2.860674 4.347548 22 H 4.089735 4.090026 2.963526 2.328699 3.930569 23 H 4.810686 4.810773 4.346271 3.819799 5.395436 16 17 18 19 20 16 C 0.000000 17 H 1.094156 0.000000 18 H 1.094124 1.757845 0.000000 19 O 3.496044 3.488451 4.570606 0.000000 20 O 2.941944 2.601859 3.940055 2.293414 0.000000 21 C 3.281278 2.860810 4.347638 1.413081 1.413091 22 H 2.963673 2.328982 3.930746 2.072744 2.072720 23 H 4.346320 3.819889 5.395502 2.050314 2.050339 21 22 23 21 C 0.000000 22 H 1.101061 0.000000 23 H 1.095564 1.793611 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 2.020088 0.669288 -0.666119 2 6 0 0.796097 1.294970 -0.027913 3 6 0 0.795999 -1.294996 -0.027548 4 6 0 2.020054 -0.669583 -0.665901 5 1 0 2.825802 1.278360 -1.069201 6 1 0 2.825718 -1.278827 -1.068826 7 6 0 -0.425732 0.775928 -0.827561 8 1 0 -0.398155 1.184055 -1.841371 9 6 0 -0.425748 -0.776086 -0.827406 10 1 0 -0.398032 -1.184418 -1.841128 11 1 0 0.821335 -2.387534 -0.052309 12 1 0 0.821522 2.387498 -0.052982 13 6 0 0.695256 -0.777215 1.433827 14 1 0 -0.215343 -1.176535 1.890484 15 1 0 1.538379 -1.169339 2.010446 16 6 0 0.695335 0.777602 1.433613 17 1 0 -0.215219 1.177129 1.890173 18 1 0 1.538515 1.169793 2.010102 19 8 0 -1.683529 -1.146704 -0.257653 20 8 0 -1.683403 1.146710 -0.257659 21 6 0 -2.286542 0.000032 0.306413 22 1 0 -2.164331 0.000055 1.400671 23 1 0 -3.353573 0.000074 0.058008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115480 1.1830357 1.0837607 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 677.1235052088 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= 7.21D-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\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000695 -0.000014 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850502 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000028755 -0.001068875 0.000237730 2 6 -0.001108929 0.000595387 -0.000414745 3 6 -0.001110371 -0.000594427 -0.000413109 4 6 -0.000024864 0.001070033 0.000231376 5 1 0.000188975 0.000434910 0.000045034 6 1 0.000188375 -0.000434633 0.000046199 7 6 0.000809540 -0.001275955 0.000981251 8 1 0.000136180 -0.000281070 -0.000623683 9 6 0.000810658 0.001272146 0.000976483 10 1 0.000138008 0.000280477 -0.000624829 11 1 0.000148404 0.000604275 0.000172611 12 1 0.000148904 -0.000604355 0.000173228 13 6 -0.000141844 -0.000262243 -0.000114353 14 1 0.000332277 0.000113514 0.000193575 15 1 -0.000317448 -0.000007731 0.000061197 16 6 -0.000143744 0.000263026 -0.000115615 17 1 0.000332649 -0.000114853 0.000193716 18 1 -0.000316674 0.000007317 0.000060956 19 8 -0.000560843 -0.001248825 -0.000653899 20 8 -0.000556702 0.001254034 -0.000660437 21 6 0.000281342 -0.000003052 -0.000582667 22 1 -0.000037188 0.000001320 0.000821816 23 1 0.000832047 -0.000000419 0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275955 RMS 0.000562010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836832 RMS 0.000281953 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= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5484D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08197 Eigenvalues --- 0.08456 0.08765 0.08872 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20785 0.23680 0.24184 Eigenvalues --- 0.25474 0.25786 0.27279 0.27767 0.27806 Eigenvalues --- 0.30070 0.32621 0.32905 0.32940 0.32942 Eigenvalues --- 0.33112 0.33159 0.33253 0.33287 0.33741 Eigenvalues --- 0.34294 0.35731 0.36091 0.36216 0.36755 Eigenvalues --- 0.38163 0.39337 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64071083D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02870 -0.02870 Iteration 1 RMS(Cart)= 0.00485511 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00017 -0.00110 -0.00128 2.86273 R2 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.92859 0.00083 -0.00002 0.00295 0.00292 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R6 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R7 2.86401 -0.00029 -0.00017 -0.00111 -0.00128 2.86273 R8 2.92859 0.00083 -0.00002 0.00294 0.00292 2.93152 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93600 0.00016 0.00013 0.00073 0.00086 2.93685 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R13 2.93288 0.00083 0.00014 0.00308 0.00322 2.93610 R14 2.70172 -0.00042 -0.00043 -0.00195 -0.00238 2.69934 R15 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R16 2.70171 -0.00042 -0.00043 -0.00195 -0.00237 2.69933 R17 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93818 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R20 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R21 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67034 -0.00015 -0.00043 -0.00138 -0.00181 2.66853 R23 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66854 R24 2.08070 0.00082 0.00021 0.00281 0.00301 2.08372 R25 2.07032 0.00081 0.00012 0.00256 0.00268 2.07300 A1 1.99627 0.00005 0.00007 0.00038 0.00044 1.99671 A2 2.12142 0.00024 0.00024 0.00223 0.00247 2.12390 A3 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A4 1.85582 0.00005 -0.00014 0.00010 -0.00004 1.85578 A5 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A6 1.88707 -0.00026 0.00002 -0.00168 -0.00166 1.88541 A7 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A8 1.89940 0.00022 -0.00002 0.00139 0.00137 1.90078 A9 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A10 1.85579 0.00005 -0.00014 0.00011 -0.00003 1.85576 A11 1.96512 0.00014 0.00009 0.00200 0.00209 1.96720 A12 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88541 A13 1.91903 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A14 1.89944 0.00022 -0.00002 0.00138 0.00136 1.90080 A15 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A18 2.12143 0.00024 0.00024 0.00223 0.00247 2.12390 A19 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A21 1.98341 0.00070 -0.00010 0.00578 0.00569 1.98910 A22 1.95349 0.00017 -0.00019 -0.00119 -0.00138 1.95211 A23 1.87029 -0.00020 0.00037 -0.00148 -0.00112 1.86917 A24 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A25 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A26 1.91085 -0.00011 -0.00005 -0.00088 -0.00093 1.90992 A27 1.98349 0.00070 -0.00010 0.00574 0.00565 1.98914 A28 1.95349 0.00017 -0.00019 -0.00119 -0.00138 1.95211 A29 1.83307 -0.00041 -0.00008 -0.00171 -0.00179 1.83129 A30 1.87027 -0.00020 0.00037 -0.00148 -0.00111 1.86916 A31 1.90171 0.00003 -0.00013 0.00080 0.00067 1.90237 A32 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90236 A33 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86561 0.00006 0.00014 0.00103 0.00117 1.86679 A35 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A36 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90171 0.00002 -0.00013 0.00080 0.00067 1.90237 A39 1.90319 -0.00006 0.00013 -0.00097 -0.00083 1.90235 A40 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94468 A41 1.93737 -0.00005 -0.00005 -0.00153 -0.00158 1.93579 A42 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A43 1.90089 0.00084 -0.00006 0.00366 0.00361 1.90450 A44 1.90090 0.00084 -0.00006 0.00366 0.00361 1.90450 A45 1.89340 -0.00081 0.00014 -0.00297 -0.00283 1.89057 A46 1.92768 0.00015 0.00017 0.00034 0.00051 1.92820 A47 1.90196 0.00033 0.00020 0.00259 0.00279 1.90475 A48 1.92764 0.00015 0.00017 0.00036 0.00054 1.92818 A49 1.90198 0.00033 0.00020 0.00258 0.00278 1.90477 A50 1.91074 -0.00014 -0.00087 -0.00282 -0.00369 1.90706 D1 -1.02878 -0.00012 -0.00001 -0.00027 -0.00028 -1.02907 D2 -3.13136 -0.00011 -0.00002 -0.00114 -0.00115 -3.13252 D3 1.00848 0.00004 -0.00010 0.00057 0.00047 1.00895 D4 2.12925 -0.00009 0.00015 -0.00152 -0.00137 2.12788 D5 0.02667 -0.00008 0.00014 -0.00238 -0.00224 0.02443 D6 -2.11668 0.00007 0.00006 -0.00068 -0.00061 -2.11729 D7 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D8 -3.12473 0.00002 0.00017 -0.00127 -0.00110 -3.12583 D9 3.12473 -0.00002 -0.00016 0.00126 0.00110 3.12583 D10 -0.00005 0.00000 0.00001 0.00007 0.00007 0.00002 D11 -1.17289 -0.00005 0.00023 0.00219 0.00242 -1.17046 D12 0.97565 -0.00001 -0.00001 -0.00019 -0.00021 0.97544 D13 3.01991 -0.00018 -0.00014 0.00092 0.00077 3.02068 D14 0.95918 0.00010 0.00027 0.00451 0.00478 0.96396 D15 3.10772 0.00013 0.00003 0.00212 0.00215 3.10986 D16 -1.13121 -0.00004 -0.00010 0.00323 0.00313 -1.12809 D17 3.08130 0.00011 0.00029 0.00341 0.00371 3.08501 D18 -1.05334 0.00015 0.00005 0.00103 0.00107 -1.05227 D19 0.99091 -0.00002 -0.00008 0.00214 0.00206 0.99297 D20 -0.95671 -0.00004 0.00012 -0.00039 -0.00028 -0.95699 D21 -3.08699 -0.00004 0.00033 -0.00152 -0.00119 -3.08818 D22 1.16575 -0.00009 0.00016 -0.00265 -0.00249 1.16326 D23 1.05213 0.00000 -0.00005 -0.00044 -0.00049 1.05164 D24 -1.07815 0.00000 0.00016 -0.00156 -0.00140 -1.07955 D25 -3.10860 -0.00005 -0.00001 -0.00269 -0.00270 -3.11130 D26 -3.11849 -0.00002 -0.00001 -0.00082 -0.00083 -3.11932 D27 1.03441 -0.00001 0.00020 -0.00194 -0.00175 1.03267 D28 -0.99603 -0.00006 0.00003 -0.00308 -0.00305 -0.99908 D29 1.02874 0.00012 0.00001 0.00036 0.00037 1.02911 D30 -2.12919 0.00009 -0.00016 0.00147 0.00131 -2.12788 D31 3.13130 0.00011 0.00002 0.00122 0.00124 3.13254 D32 -0.02663 0.00008 -0.00015 0.00234 0.00219 -0.02445 D33 -1.00854 -0.00004 0.00010 -0.00047 -0.00038 -1.00892 D34 2.11671 -0.00007 -0.00007 0.00064 0.00057 2.11728 D35 -0.97577 0.00001 0.00002 0.00026 0.00028 -0.97549 D36 1.17274 0.00005 -0.00023 -0.00211 -0.00234 1.17041 D37 -3.02006 0.00018 0.00015 -0.00084 -0.00069 -3.02074 D38 -3.10782 -0.00013 -0.00003 -0.00204 -0.00207 -3.10989 D39 -0.95931 -0.00009 -0.00027 -0.00441 -0.00468 -0.96400 D40 1.13107 0.00004 0.00010 -0.00314 -0.00304 1.12804 D41 1.05322 -0.00015 -0.00004 -0.00095 -0.00099 1.05223 D42 -3.08145 -0.00011 -0.00029 -0.00332 -0.00361 -3.08506 D43 -0.99107 0.00002 0.00009 -0.00205 -0.00196 -0.99303 D44 3.08698 0.00004 -0.00033 0.00154 0.00121 3.08819 D45 -1.16578 0.00009 -0.00016 0.00268 0.00253 -1.16326 D46 0.95669 0.00004 -0.00012 0.00043 0.00031 0.95700 D47 1.07816 0.00000 -0.00016 0.00158 0.00142 1.07958 D48 3.10858 0.00005 0.00001 0.00272 0.00273 3.11132 D49 -1.05213 0.00000 0.00005 0.00047 0.00052 -1.05162 D50 -1.03442 0.00001 -0.00020 0.00197 0.00177 -1.03265 D51 0.99600 0.00006 -0.00003 0.00311 0.00309 0.99909 D52 3.11847 0.00002 0.00001 0.00085 0.00087 3.11934 D53 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D54 -2.12300 0.00013 0.00016 0.00218 0.00234 -2.12066 D55 2.13674 0.00052 -0.00014 0.00551 0.00536 2.14211 D56 2.12323 -0.00013 -0.00017 -0.00233 -0.00249 2.12074 D57 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00006 D58 -2.02330 0.00038 -0.00031 0.00324 0.00293 -2.02036 D59 -2.13648 -0.00052 0.00014 -0.00567 -0.00553 -2.14201 D60 2.02362 -0.00039 0.00030 -0.00343 -0.00313 2.02049 D61 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00007 D62 -1.89047 0.00006 0.00024 -0.00254 -0.00231 -1.89277 D63 2.27943 -0.00011 0.00010 -0.00399 -0.00389 2.27554 D64 0.19935 0.00000 0.00018 -0.00105 -0.00087 0.19848 D65 1.89021 -0.00006 -0.00023 0.00269 0.00246 1.89267 D66 -0.19964 0.00000 -0.00017 0.00121 0.00104 -0.19860 D67 -2.27971 0.00011 -0.00010 0.00415 0.00405 -2.27566 D68 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D69 2.10445 0.00005 -0.00022 0.00141 0.00119 2.10564 D70 -2.10172 0.00005 -0.00015 0.00190 0.00175 -2.09997 D71 -2.10442 -0.00005 0.00022 -0.00148 -0.00125 -2.10567 D72 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D73 2.07703 0.00000 0.00007 0.00046 0.00053 2.07756 D74 2.10177 -0.00005 0.00015 -0.00197 -0.00181 2.09996 D75 -2.07699 0.00000 -0.00007 -0.00052 -0.00058 -2.07757 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 0.33375 -0.00016 0.00034 -0.00252 -0.00218 0.33157 D78 -1.78124 0.00009 -0.00007 -0.00128 -0.00135 -1.78259 D79 2.40234 -0.00004 0.00077 0.00034 0.00111 2.40345 D80 -0.33363 0.00016 -0.00034 0.00245 0.00211 -0.33152 D81 1.78139 -0.00009 0.00006 0.00120 0.00127 1.78266 D82 -2.40220 0.00004 -0.00077 -0.00041 -0.00118 -2.40339 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027946 0.001800 NO RMS Displacement 0.004852 0.001200 NO Predicted change in Energy=-3.118840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013485 -0.669560 -0.666036 2 6 0 -0.791843 -1.295636 -0.025325 3 6 0 -0.791681 1.295736 -0.024839 4 6 0 -2.013394 0.670054 -0.665801 5 1 0 -2.819006 -1.275714 -1.072615 6 1 0 -2.818841 1.276460 -1.072148 7 6 0 0.433279 -0.776736 -0.823022 8 1 0 0.405529 -1.183752 -1.838334 9 6 0 0.433365 0.776982 -0.822750 10 1 0 0.405604 1.184363 -1.837913 11 1 0 -0.815926 2.389168 -0.047718 12 1 0 -0.816227 -2.389056 -0.048612 13 6 0 -0.696771 0.777153 1.437126 14 1 0 0.211766 1.176815 1.898715 15 1 0 -1.543960 1.167752 2.009394 16 6 0 -0.696858 -0.777613 1.436836 17 1 0 0.211639 -1.177548 1.898262 18 1 0 -1.544091 -1.168327 2.008960 19 8 0 1.692387 1.144709 -0.257030 20 8 0 1.692220 -1.144808 -0.257339 21 6 0 2.299406 -0.000165 0.304114 22 1 0 2.182893 -0.000319 1.400597 23 1 0 3.367403 -0.000197 0.053600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514890 0.000000 3 C 2.401318 2.591372 0.000000 4 C 1.339614 2.401319 1.514890 0.000000 5 H 1.087010 2.281798 3.438056 2.144882 0.000000 6 H 2.144882 3.438057 2.281799 1.087011 2.552174 7 C 2.454136 1.551290 2.536289 2.846775 3.299793 8 H 2.736842 2.175596 3.296958 3.265366 3.315480 9 C 2.846773 2.536290 1.551291 2.454118 3.854077 10 H 3.265320 3.296930 2.175577 2.736770 4.127441 11 H 3.342497 3.684951 1.093941 2.184333 4.300477 12 H 2.184332 1.093940 3.684951 3.342497 2.509828 13 C 2.872283 2.538554 1.554117 2.483399 3.875170 14 H 3.865073 3.289707 2.172811 3.432912 4.901966 15 H 3.279344 3.282384 2.172650 2.761293 4.134616 16 C 2.483396 1.554119 2.538555 2.872297 3.323997 17 H 3.432908 2.172811 3.289696 3.865077 4.245062 18 H 2.761287 2.172649 3.282387 3.279365 3.336621 19 O 4.146365 3.490038 2.499463 3.758351 5.184235 20 O 3.758343 2.499429 3.489996 4.146340 4.586171 21 C 4.471052 3.367877 3.367846 4.471037 5.451655 22 H 4.725299 3.544031 3.543969 4.725275 5.723845 23 H 5.469907 4.357031 4.357014 5.469895 6.416148 6 7 8 9 10 6 H 0.000000 7 C 3.854084 0.000000 8 H 4.127499 1.094207 0.000000 9 C 3.299776 1.553718 2.208317 0.000000 10 H 3.315407 2.208320 2.368115 1.094206 0.000000 11 H 2.509829 3.490639 4.178997 2.181868 2.479615 12 H 4.300477 2.181869 2.479627 3.490640 4.178970 13 C 3.323996 2.966455 3.973519 2.526706 3.479502 14 H 4.245060 3.357571 4.424404 2.759591 3.741660 15 H 3.336621 3.963974 4.912748 3.476141 4.313102 16 C 3.875181 2.526691 3.479503 2.966462 3.973507 17 H 4.901969 2.759558 3.741628 3.357567 4.424392 18 H 4.134634 3.476127 4.313111 3.963980 4.912728 19 O 4.586170 2.365935 3.094875 1.428425 2.038768 20 O 5.184219 1.428428 2.038783 2.365942 3.094937 21 C 5.451635 2.314287 3.094790 2.314279 3.094814 22 H 5.723808 2.934017 3.879460 2.933993 3.879455 23 H 6.416134 3.159203 3.708492 3.159205 3.708538 11 12 13 14 15 11 H 0.000000 12 H 4.778225 0.000000 13 C 2.194893 3.499510 0.000000 14 H 2.512877 4.190977 1.094638 0.000000 15 H 2.500720 4.173233 1.094435 1.759234 0.000000 16 C 3.499512 2.194893 1.554766 2.204250 2.197692 17 H 4.190966 2.512883 2.204248 2.354363 2.931708 18 H 4.173238 2.500714 2.197689 2.931702 2.336078 19 O 2.807869 4.338672 2.951836 2.615436 3.951095 20 O 4.338632 2.807851 3.503201 3.497176 4.578086 21 C 3.941826 3.941875 3.296212 2.878589 4.363883 22 H 4.098803 4.098902 2.982995 2.349279 3.952779 23 H 4.818669 4.818698 4.363018 3.840293 5.413938 16 17 18 19 20 16 C 0.000000 17 H 1.094636 0.000000 18 H 1.094435 1.759241 0.000000 19 O 3.503283 3.497252 4.578170 0.000000 20 O 2.951737 2.615302 3.950996 2.289517 0.000000 21 C 3.296222 2.878595 4.363894 1.412123 1.412129 22 H 2.983030 2.349336 3.952817 2.073502 2.073491 23 H 4.363019 3.840283 5.413939 2.052554 2.052573 21 22 23 21 C 0.000000 22 H 1.102656 0.000000 23 H 1.096984 1.793729 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 2.017699 0.669747 -0.672332 2 6 0 0.797515 1.295681 -0.028710 3 6 0 0.797484 -1.295691 -0.028548 4 6 0 2.017675 -0.669867 -0.672265 5 1 0 2.822243 1.275992 -1.080703 6 1 0 2.822207 -1.276183 -1.080555 7 6 0 -0.429429 0.776819 -0.823627 8 1 0 -0.404055 1.183964 -1.838949 9 6 0 -0.429436 -0.776899 -0.823548 10 1 0 -0.404011 -1.184151 -1.838825 11 1 0 0.821730 -2.389119 -0.051620 12 1 0 0.821791 2.389106 -0.051916 13 6 0 0.705940 -0.777296 1.433699 14 1 0 -0.201502 -1.177061 1.897344 15 1 0 1.554475 -1.167924 2.003950 16 6 0 0.705949 0.777471 1.433603 17 1 0 -0.201494 1.177302 1.897186 18 1 0 1.554489 1.168155 2.003809 19 8 0 -1.687124 -1.144759 -0.254955 20 8 0 -1.687072 1.144757 -0.254977 21 6 0 -2.292896 0.000014 0.307740 22 1 0 -2.173839 0.000037 1.403949 23 1 0 -3.361472 0.000024 0.059705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115960 1.1797070 1.0812315 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 676.7339519945 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= 7.28D-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\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000031 -0.001519 -0.000008 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876172 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000079034 0.000007039 0.000003131 2 6 -0.000165010 0.000129643 -0.000054964 3 6 -0.000163635 -0.000128775 -0.000056410 4 6 0.000076207 -0.000007137 0.000008400 5 1 0.000060738 0.000054226 0.000022467 6 1 0.000061153 -0.000054244 0.000021903 7 6 0.000173720 -0.000357421 0.000056882 8 1 -0.000000922 -0.000109132 -0.000044305 9 6 0.000173547 0.000356766 0.000054168 10 1 -0.000000387 0.000108246 -0.000045209 11 1 0.000027874 0.000069132 0.000038299 12 1 0.000028011 -0.000069173 0.000038274 13 6 0.000082302 -0.000174717 -0.000141525 14 1 0.000135657 0.000009027 0.000079169 15 1 -0.000028364 0.000071914 0.000014959 16 6 0.000080431 0.000175454 -0.000142306 17 1 0.000135553 -0.000009694 0.000079588 18 1 -0.000027841 -0.000072262 0.000015561 19 8 -0.000260724 0.000255508 -0.000141057 20 8 -0.000258307 -0.000252717 -0.000144790 21 6 0.000054728 -0.000001740 0.000595387 22 1 -0.000147071 0.000000837 0.000008557 23 1 -0.000116691 -0.000000779 -0.000266180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595387 RMS 0.000143886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327450 RMS 0.000089394 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6601D-02 Trust test= 8.23D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01284 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05731 0.06549 0.06888 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08125 Eigenvalues --- 0.08172 0.08872 0.09509 0.10261 0.10293 Eigenvalues --- 0.11818 0.11996 0.12223 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21039 0.23978 0.24197 Eigenvalues --- 0.25491 0.25788 0.27743 0.27808 0.28333 Eigenvalues --- 0.30262 0.32549 0.32905 0.32941 0.32946 Eigenvalues --- 0.33054 0.33149 0.33159 0.33287 0.33477 Eigenvalues --- 0.33876 0.35272 0.36083 0.36216 0.36236 Eigenvalues --- 0.38279 0.39340 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83702437D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84381 0.16918 -0.01298 Iteration 1 RMS(Cart)= 0.00205997 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R5 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R9 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00008 -0.00003 -0.00010 2.93675 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R13 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R14 2.69934 -0.00031 0.00018 -0.00078 -0.00061 2.69873 R15 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R16 2.69933 -0.00031 0.00018 -0.00078 -0.00060 2.69873 R17 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00009 0.00035 0.00043 2.66896 R23 2.66854 0.00023 0.00009 0.00034 0.00043 2.66897 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07300 -0.00005 -0.00036 0.00035 -0.00001 2.07299 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A5 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A6 1.88541 0.00005 0.00027 0.00041 0.00067 1.88608 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90078 -0.00012 -0.00022 -0.00088 -0.00111 1.89967 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85576 0.00003 -0.00006 0.00050 0.00044 1.85620 A11 1.96720 0.00003 -0.00029 0.00075 0.00047 1.96767 A12 1.88541 0.00005 0.00027 0.00040 0.00067 1.88609 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90080 -0.00012 -0.00022 -0.00089 -0.00112 1.89968 A15 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A19 1.90995 0.00006 0.00013 0.00025 0.00038 1.91032 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98910 -0.00018 -0.00093 -0.00029 -0.00122 1.98787 A22 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A23 1.86917 0.00005 0.00034 -0.00002 0.00032 1.86949 A24 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83113 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A26 1.90992 0.00006 0.00012 0.00027 0.00039 1.91031 A27 1.98914 -0.00018 -0.00093 -0.00032 -0.00125 1.98790 A28 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A29 1.83129 0.00009 0.00024 -0.00040 -0.00015 1.83113 A30 1.86916 0.00005 0.00034 -0.00001 0.00033 1.86948 A31 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90259 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A34 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86675 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A36 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93618 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A39 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A43 1.90450 -0.00019 -0.00059 0.00035 -0.00024 1.90426 A44 1.90450 -0.00019 -0.00059 0.00035 -0.00024 1.90426 A45 1.89057 0.00017 0.00051 -0.00056 -0.00006 1.89051 A46 1.92820 -0.00003 0.00000 0.00034 0.00034 1.92854 A47 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A48 1.92818 -0.00003 -0.00001 0.00036 0.00035 1.92853 A49 1.90477 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A50 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 D1 -1.02907 0.00000 0.00004 -0.00001 0.00003 -1.02904 D2 -3.13252 -0.00003 0.00017 -0.00058 -0.00040 -3.13292 D3 1.00895 -0.00009 -0.00012 -0.00058 -0.00070 1.00825 D4 2.12788 0.00003 0.00028 -0.00051 -0.00023 2.12765 D5 0.02443 -0.00001 0.00042 -0.00108 -0.00066 0.02377 D6 -2.11729 -0.00006 0.00012 -0.00108 -0.00096 -2.11825 D7 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D8 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D9 3.12583 -0.00003 -0.00025 0.00053 0.00029 3.12612 D10 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D11 -1.17046 -0.00006 -0.00027 -0.00125 -0.00153 -1.17199 D12 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D13 3.02068 -0.00005 -0.00019 -0.00121 -0.00140 3.01928 D14 0.96396 0.00000 -0.00062 -0.00013 -0.00075 0.96320 D15 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11038 D16 -1.12809 0.00001 -0.00053 -0.00009 -0.00062 -1.12871 D17 3.08501 -0.00008 -0.00045 -0.00154 -0.00199 3.08302 D18 -1.05227 -0.00005 -0.00015 -0.00057 -0.00072 -1.05299 D19 0.99297 -0.00006 -0.00036 -0.00150 -0.00186 0.99111 D20 -0.95699 0.00008 0.00010 0.00054 0.00064 -0.95634 D21 -3.08818 0.00005 0.00033 0.00053 0.00087 -3.08731 D22 1.16326 0.00006 0.00046 0.00051 0.00097 1.16423 D23 1.05164 0.00008 0.00005 0.00087 0.00093 1.05257 D24 -1.07955 0.00006 0.00029 0.00086 0.00115 -1.07840 D25 -3.11130 0.00006 0.00042 0.00084 0.00126 -3.11004 D26 -3.11932 0.00000 0.00012 -0.00028 -0.00015 -3.11948 D27 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03274 D28 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D29 1.02911 -0.00001 -0.00005 -0.00001 -0.00007 1.02905 D30 -2.12788 -0.00003 -0.00028 0.00051 0.00023 -2.12765 D31 3.13254 0.00003 -0.00019 0.00056 0.00037 3.13292 D32 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D33 -1.00892 0.00009 0.00010 0.00057 0.00067 -1.00825 D34 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D35 -0.97549 0.00003 -0.00004 0.00030 0.00027 -0.97522 D36 1.17041 0.00006 0.00026 0.00128 0.00155 1.17195 D37 -3.02074 0.00005 0.00017 0.00124 0.00142 -3.01933 D38 -3.10989 -0.00003 0.00031 -0.00082 -0.00051 -3.11040 D39 -0.96400 0.00000 0.00061 0.00016 0.00077 -0.96323 D40 1.12804 -0.00001 0.00052 0.00012 0.00064 1.12868 D41 1.05223 0.00005 0.00013 0.00059 0.00073 1.05296 D42 -3.08506 0.00008 0.00043 0.00157 0.00201 -3.08305 D43 -0.99303 0.00006 0.00035 0.00154 0.00188 -0.99115 D44 3.08819 -0.00005 -0.00034 -0.00055 -0.00088 3.08731 D45 -1.16326 -0.00006 -0.00047 -0.00052 -0.00098 -1.16424 D46 0.95700 -0.00008 -0.00010 -0.00056 -0.00066 0.95634 D47 1.07958 -0.00006 -0.00029 -0.00088 -0.00118 1.07841 D48 3.11132 -0.00006 -0.00042 -0.00085 -0.00128 3.11004 D49 -1.05162 -0.00008 -0.00006 -0.00089 -0.00095 -1.05257 D50 -1.03265 0.00002 -0.00037 0.00027 -0.00009 -1.03274 D51 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D52 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D53 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 D54 -2.12066 -0.00006 -0.00029 -0.00066 -0.00095 -2.12161 D55 2.14211 -0.00017 -0.00090 -0.00082 -0.00172 2.14039 D56 2.12074 0.00006 0.00031 0.00061 0.00093 2.12167 D57 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00004 D58 -2.02036 -0.00011 -0.00060 -0.00019 -0.00079 -2.02115 D59 -2.14201 0.00017 0.00093 0.00076 0.00169 -2.14032 D60 2.02049 0.00011 0.00062 0.00012 0.00074 2.02123 D61 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D62 -1.89277 0.00010 0.00047 0.00198 0.00244 -1.89033 D63 2.27554 0.00010 0.00065 0.00186 0.00251 2.27805 D64 0.19848 0.00003 0.00022 0.00111 0.00133 0.19981 D65 1.89267 -0.00010 -0.00049 -0.00192 -0.00241 1.89026 D66 -0.19860 -0.00003 -0.00024 -0.00104 -0.00128 -0.19988 D67 -2.27566 -0.00010 -0.00068 -0.00179 -0.00247 -2.27813 D68 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D69 2.10564 0.00004 -0.00029 0.00040 0.00012 2.10576 D70 -2.09997 0.00004 -0.00034 0.00045 0.00011 -2.09986 D71 -2.10567 -0.00004 0.00030 -0.00039 -0.00009 -2.10576 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.07756 -0.00001 -0.00005 0.00005 0.00000 2.07756 D74 2.09996 -0.00004 0.00035 -0.00044 -0.00009 2.09987 D75 -2.07757 0.00001 0.00006 -0.00005 0.00002 -2.07756 D76 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D77 0.33157 0.00008 0.00049 0.00173 0.00223 0.33379 D78 -1.78259 0.00003 0.00018 0.00144 0.00162 -1.78097 D79 2.40345 -0.00012 0.00018 -0.00008 0.00009 2.40355 D80 -0.33152 -0.00008 -0.00048 -0.00176 -0.00225 -0.33376 D81 1.78266 -0.00003 -0.00017 -0.00148 -0.00165 1.78101 D82 -2.40339 0.00011 -0.00016 0.00005 -0.00012 -2.40351 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012496 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-3.890528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013860 -0.669517 -0.665845 2 6 0 -0.792006 -1.295663 -0.026120 3 6 0 -0.791848 1.295764 -0.025638 4 6 0 -2.013779 0.670004 -0.665597 5 1 0 -2.819586 -1.275385 -1.072099 6 1 0 -2.819434 1.276121 -1.071620 7 6 0 0.432905 -0.777193 -0.824146 8 1 0 0.405838 -1.185246 -1.839231 9 6 0 0.432990 0.777442 -0.823873 10 1 0 0.405931 1.185859 -1.838812 11 1 0 -0.815960 2.389342 -0.047978 12 1 0 -0.816251 -2.389230 -0.048864 13 6 0 -0.694408 0.777079 1.436066 14 1 0 0.215195 1.176477 1.896330 15 1 0 -1.540602 1.168111 2.009679 16 6 0 -0.694505 -0.777532 1.435778 17 1 0 0.215049 -1.177213 1.895892 18 1 0 -1.540750 -1.168670 2.009243 19 8 0 1.690958 1.144874 -0.256425 20 8 0 1.690808 -1.144966 -0.256771 21 6 0 2.296062 -0.000168 0.307018 22 1 0 2.176281 -0.000334 1.403239 23 1 0 3.364378 -0.000194 0.057895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401148 2.591428 0.000000 4 C 1.339522 2.401147 1.514674 0.000000 5 H 1.086881 2.281570 3.437675 2.144553 0.000000 6 H 2.144554 3.437674 2.281571 1.086881 2.551506 7 C 2.454244 1.551150 2.536688 2.847065 3.299754 8 H 2.738202 2.175866 3.298331 3.267096 3.316621 9 C 2.847058 2.536689 1.551150 2.454236 3.854214 10 H 3.267057 3.298311 2.175857 2.738162 4.129108 11 H 3.342656 3.685148 1.094072 2.184570 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510181 13 C 2.872564 2.538458 1.554062 2.483786 3.875548 14 H 3.865375 3.289642 2.173092 3.433411 4.902356 15 H 3.280135 3.282539 2.172428 2.762085 4.135678 16 C 2.483785 1.554063 2.538458 2.872564 3.324646 17 H 3.433407 2.173090 3.289641 3.865373 4.245893 18 H 2.762080 2.172430 3.282535 3.280130 3.337885 19 O 4.145518 3.489179 2.498071 3.757392 5.183433 20 O 3.757388 2.498055 3.489150 4.145506 4.585349 21 C 4.468772 3.365331 3.365307 4.468763 5.449587 22 H 4.720826 3.540010 3.539965 4.720809 5.719417 23 H 5.467837 4.354404 4.354389 5.467831 6.414391 6 7 8 9 10 6 H 0.000000 7 C 3.854225 0.000000 8 H 4.129156 1.094367 0.000000 9 C 3.299745 1.554635 2.209940 0.000000 10 H 3.316580 2.209943 2.371105 1.094367 0.000000 11 H 2.510181 3.491281 4.180797 2.181768 2.479612 12 H 4.300415 2.181770 2.479616 3.491283 4.180778 13 C 3.324645 2.965662 3.973516 2.525539 3.478889 14 H 4.245895 3.356369 4.423630 2.757928 3.740021 15 H 3.337886 3.963522 4.913352 3.475156 4.312794 16 C 3.875546 2.525532 3.478890 2.965672 3.973513 17 H 4.902352 2.757913 3.740001 3.356381 4.423636 18 H 4.135668 3.475150 4.312799 3.963528 4.913340 19 O 4.585346 2.366293 3.096170 1.428106 2.038854 20 O 5.183428 1.428108 2.038861 2.366298 3.096209 21 C 5.449574 2.314012 3.095762 2.314007 3.095778 22 H 5.719390 2.933276 3.879703 2.933262 3.879702 23 H 6.414383 3.158363 3.708962 3.158365 3.708993 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512899 4.190695 1.094870 0.000000 15 H 2.500093 4.173363 1.094524 1.759472 0.000000 16 C 3.499340 2.194665 1.554610 2.204045 2.197901 17 H 4.190696 2.512894 2.204044 2.353690 2.931860 18 H 4.173360 2.500094 2.197901 2.931861 2.336781 19 O 2.806562 4.338095 2.947841 2.610216 3.946992 20 O 4.338066 2.806558 3.499887 3.493189 4.574837 21 C 3.939602 3.939640 3.289647 2.870612 4.357055 22 H 4.095130 4.095201 2.974273 2.339632 3.943127 23 H 4.816256 4.816280 4.356289 3.831677 5.406776 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759475 0.000000 19 O 3.499947 3.493260 4.574896 0.000000 20 O 2.947787 2.610146 3.946942 2.289840 0.000000 21 C 3.289664 2.870640 4.357075 1.412353 1.412357 22 H 2.974308 2.339697 3.943168 2.074011 2.074005 23 H 4.356300 3.831695 5.406791 2.051905 2.051915 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096978 1.794861 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 2.018630 0.669721 -0.669575 2 6 0 0.797441 1.295710 -0.028430 3 6 0 0.797415 -1.295717 -0.028329 4 6 0 2.018617 -0.669801 -0.669524 5 1 0 2.823883 1.275689 -1.076615 6 1 0 2.823861 -1.275817 -1.076512 7 6 0 -0.428311 0.777295 -0.825200 8 1 0 -0.402368 1.185499 -1.840254 9 6 0 -0.428317 -0.777340 -0.825156 10 1 0 -0.402340 -1.185606 -1.840184 11 1 0 0.821558 -2.389291 -0.050857 12 1 0 0.821606 2.389281 -0.051039 13 6 0 0.701537 -0.777252 1.433556 14 1 0 -0.207545 -1.176764 1.894750 15 1 0 1.548374 -1.168326 2.006192 16 6 0 0.701555 0.777359 1.433497 17 1 0 -0.207518 1.176926 1.894658 18 1 0 1.548403 1.168456 2.006100 19 8 0 -1.685649 -1.144919 -0.256395 20 8 0 -1.685615 1.144921 -0.256404 21 6 0 -2.290198 0.000009 0.307874 22 1 0 -2.169225 0.000020 1.403964 23 1 0 -3.358784 0.000017 0.059913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114881 1.1809895 1.0821851 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 676.8653498096 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= 7.26D-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\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000591 -0.000001 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880004 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000069898 -0.000046667 0.000037779 2 6 -0.000071844 0.000032870 -0.000026626 3 6 -0.000071539 -0.000032362 -0.000027478 4 6 0.000069412 0.000046802 0.000039105 5 1 0.000000561 -0.000008634 -0.000004327 6 1 0.000000738 0.000008629 -0.000004607 7 6 0.000054784 -0.000088597 -0.000020025 8 1 0.000019130 0.000013881 0.000027123 9 6 0.000054535 0.000088118 -0.000020851 10 1 0.000019458 -0.000014463 0.000026790 11 1 0.000000210 -0.000013114 0.000003884 12 1 0.000000286 0.000013064 0.000003722 13 6 -0.000002346 -0.000059570 0.000022586 14 1 -0.000043087 0.000008580 -0.000010247 15 1 0.000010165 0.000010682 0.000020168 16 6 -0.000002590 0.000059713 0.000021704 17 1 -0.000042908 -0.000008722 -0.000009797 18 1 0.000010236 -0.000010848 0.000020303 19 8 -0.000075739 0.000089403 -0.000079986 20 8 -0.000074609 -0.000087574 -0.000081734 21 6 0.000227018 -0.000001253 0.000204784 22 1 -0.000058963 0.000000441 -0.000115291 23 1 -0.000092810 -0.000000379 -0.000026982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227018 RMS 0.000057676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108993 RMS 0.000024654 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= -3.83D-06 DEPred=-3.89D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2607D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01266 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05183 0.05195 0.05825 0.06550 0.06911 Eigenvalues --- 0.07443 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08775 0.08869 0.09275 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20667 0.23358 0.24194 Eigenvalues --- 0.25471 0.25788 0.27739 0.27809 0.28791 Eigenvalues --- 0.29794 0.32403 0.32905 0.32936 0.32941 Eigenvalues --- 0.33154 0.33159 0.33287 0.33355 0.33847 Eigenvalues --- 0.34715 0.35304 0.36079 0.36216 0.36688 Eigenvalues --- 0.37011 0.39336 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.97723823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01324 -0.01354 -0.00758 0.00788 Iteration 1 RMS(Cart)= 0.00020984 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R13 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R14 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R15 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R16 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00026 -0.00032 2.08357 R25 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07273 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89967 0.00004 -0.00001 0.00025 0.00024 1.89991 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A10 1.85620 0.00000 0.00004 -0.00011 -0.00007 1.85613 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88606 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89968 0.00004 -0.00001 0.00024 0.00023 1.89991 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98787 0.00001 0.00001 0.00010 0.00011 1.98799 A22 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A23 1.86949 -0.00002 -0.00010 -0.00007 -0.00017 1.86932 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A26 1.91031 0.00001 0.00002 0.00010 0.00012 1.91043 A27 1.98790 0.00001 0.00001 0.00009 0.00010 1.98800 A28 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95308 A29 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A30 1.86948 -0.00002 -0.00010 -0.00007 -0.00016 1.86932 A31 1.90259 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A35 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90213 A40 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A41 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90426 -0.00002 0.00001 -0.00013 -0.00011 1.90415 A44 1.90426 -0.00002 0.00001 -0.00013 -0.00012 1.90415 A45 1.89051 0.00000 -0.00004 0.00003 0.00000 1.89051 A46 1.92854 -0.00002 -0.00004 -0.00019 -0.00023 1.92831 A47 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A48 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00020 -1.02924 D2 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00825 0.00001 0.00002 0.00001 0.00003 1.00827 D4 2.12765 -0.00002 -0.00004 -0.00027 -0.00032 2.12734 D5 0.02377 0.00000 -0.00005 -0.00017 -0.00022 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D9 3.12612 0.00000 0.00005 0.00007 0.00012 3.12624 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.17199 0.00001 -0.00008 0.00020 0.00011 -1.17188 D12 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D13 3.01928 0.00002 0.00002 0.00015 0.00017 3.01946 D14 0.96320 0.00000 -0.00009 0.00014 0.00005 0.96325 D15 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D16 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D17 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D18 -1.05299 0.00001 -0.00002 0.00009 0.00007 -1.05292 D19 0.99111 0.00002 0.00000 0.00012 0.00012 0.99123 D20 -0.95634 0.00000 -0.00002 0.00001 -0.00002 -0.95636 D21 -3.08731 -0.00001 -0.00008 -0.00004 -0.00012 -3.08743 D22 1.16423 0.00000 -0.00003 0.00017 0.00014 1.16437 D23 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05257 D24 -1.07840 -0.00001 -0.00003 -0.00007 -0.00010 -1.07850 D25 -3.11004 0.00001 0.00002 0.00014 0.00016 -3.10988 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00021 -0.99869 D29 1.02905 0.00002 0.00000 0.00019 0.00019 1.02923 D30 -2.12765 0.00002 0.00005 0.00027 0.00032 -2.12733 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D33 -1.00825 -0.00001 -0.00002 -0.00002 -0.00003 -1.00828 D34 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97522 0.00000 0.00000 -0.00010 -0.00010 -0.97532 D36 1.17195 -0.00001 0.00008 -0.00018 -0.00010 1.17186 D37 -3.01933 -0.00002 -0.00002 -0.00013 -0.00015 -3.01948 D38 -3.11040 0.00000 0.00000 -0.00005 -0.00004 -3.11045 D39 -0.96323 0.00000 0.00009 -0.00012 -0.00004 -0.96327 D40 1.12868 -0.00001 -0.00002 -0.00007 -0.00009 1.12858 D41 1.05296 -0.00001 0.00002 -0.00007 -0.00005 1.05291 D42 -3.08305 -0.00001 0.00011 -0.00015 -0.00004 -3.08309 D43 -0.99115 -0.00002 0.00000 -0.00010 -0.00010 -0.99124 D44 3.08731 0.00001 0.00008 0.00005 0.00012 3.08744 D45 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D46 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07841 0.00001 0.00003 0.00007 0.00010 1.07850 D48 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10988 D49 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05257 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.12161 0.00000 -0.00006 -0.00003 -0.00009 -2.12170 D55 2.14039 0.00001 0.00001 0.00006 0.00008 2.14046 D56 2.12167 0.00000 0.00006 0.00000 0.00006 2.12173 D57 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D58 -2.02115 0.00001 0.00007 0.00007 0.00015 -2.02101 D59 -2.14032 -0.00001 -0.00001 -0.00010 -0.00011 -2.14043 D60 2.02123 -0.00001 -0.00007 -0.00012 -0.00019 2.02105 D61 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D62 -1.89033 0.00001 -0.00003 0.00030 0.00027 -1.89006 D63 2.27805 0.00000 0.00001 0.00017 0.00017 2.27822 D64 0.19981 0.00000 -0.00003 0.00026 0.00022 0.20003 D65 1.89026 -0.00001 0.00003 -0.00027 -0.00024 1.89003 D66 -0.19988 0.00000 0.00003 -0.00022 -0.00019 -0.20007 D67 -2.27813 0.00000 -0.00001 -0.00013 -0.00014 -2.27826 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D70 -2.09986 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D71 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10003 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33379 -0.00001 -0.00006 0.00040 0.00034 0.33413 D78 -1.78097 0.00004 0.00004 0.00073 0.00077 -1.78020 D79 2.40355 -0.00002 -0.00021 0.00031 0.00010 2.40364 D80 -0.33376 0.00001 0.00006 -0.00042 -0.00036 -0.33412 D81 1.78101 -0.00004 -0.00004 -0.00075 -0.00079 1.78022 D82 -2.40351 0.00002 0.00021 -0.00033 -0.00011 -2.40362 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.285303D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8866 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.353 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7393 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0646 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9317 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8431 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7442 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3524 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7393 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0647 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9315 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8437 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7443 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4534 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.524 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8968 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9027 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.114 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9163 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5239 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4527 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.898 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9029 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9161 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1135 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0102 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9786 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9571 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4027 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9352 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4863 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.01 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9786 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4027 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9351 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9575 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1062 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1062 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3182 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4973 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0664 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4965 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0669 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3622 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9595 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.503 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7683 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9054 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3619 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3668 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1132 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1135 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1501 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8741 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9923 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1874 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2116 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6702 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6439 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3319 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7863 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7945 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8899 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7057 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3077 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7878 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1922 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.733 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1716 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2328 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.96 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9053 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5029 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3624 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7682 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3665 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.876 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.148 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9946 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.213 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.189 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6684 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3301 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6459 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7885 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8899 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.706 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7942 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7881 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1922 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3076 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1716 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2325 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7328 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5593 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6351 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5626 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0021 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8036 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6313 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.8082 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0025 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.308 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5228 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4483 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3042 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4525 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.527 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0002 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6513 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3132 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6513 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0354 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3136 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0353 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.1249 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.0422 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.713 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1231 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.0444 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -137.7109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013860 -0.669517 -0.665845 2 6 0 -0.792006 -1.295663 -0.026120 3 6 0 -0.791848 1.295764 -0.025638 4 6 0 -2.013779 0.670004 -0.665597 5 1 0 -2.819586 -1.275385 -1.072099 6 1 0 -2.819434 1.276121 -1.071620 7 6 0 0.432905 -0.777193 -0.824146 8 1 0 0.405838 -1.185246 -1.839231 9 6 0 0.432990 0.777442 -0.823873 10 1 0 0.405931 1.185859 -1.838812 11 1 0 -0.815960 2.389342 -0.047978 12 1 0 -0.816251 -2.389230 -0.048864 13 6 0 -0.694408 0.777079 1.436066 14 1 0 0.215195 1.176477 1.896330 15 1 0 -1.540602 1.168111 2.009679 16 6 0 -0.694505 -0.777532 1.435778 17 1 0 0.215049 -1.177213 1.895892 18 1 0 -1.540750 -1.168670 2.009243 19 8 0 1.690958 1.144874 -0.256425 20 8 0 1.690808 -1.144966 -0.256771 21 6 0 2.296062 -0.000168 0.307018 22 1 0 2.176281 -0.000334 1.403239 23 1 0 3.364378 -0.000194 0.057895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401148 2.591428 0.000000 4 C 1.339522 2.401147 1.514674 0.000000 5 H 1.086881 2.281570 3.437675 2.144553 0.000000 6 H 2.144554 3.437674 2.281571 1.086881 2.551506 7 C 2.454244 1.551150 2.536688 2.847065 3.299754 8 H 2.738202 2.175866 3.298331 3.267096 3.316621 9 C 2.847058 2.536689 1.551150 2.454236 3.854214 10 H 3.267057 3.298311 2.175857 2.738162 4.129108 11 H 3.342656 3.685148 1.094072 2.184570 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510181 13 C 2.872564 2.538458 1.554062 2.483786 3.875548 14 H 3.865375 3.289642 2.173092 3.433411 4.902356 15 H 3.280135 3.282539 2.172428 2.762085 4.135678 16 C 2.483785 1.554063 2.538458 2.872564 3.324646 17 H 3.433407 2.173090 3.289641 3.865373 4.245893 18 H 2.762080 2.172430 3.282535 3.280130 3.337885 19 O 4.145518 3.489179 2.498071 3.757392 5.183433 20 O 3.757388 2.498055 3.489150 4.145506 4.585349 21 C 4.468772 3.365331 3.365307 4.468763 5.449587 22 H 4.720826 3.540010 3.539965 4.720809 5.719417 23 H 5.467837 4.354404 4.354389 5.467831 6.414391 6 7 8 9 10 6 H 0.000000 7 C 3.854225 0.000000 8 H 4.129156 1.094367 0.000000 9 C 3.299745 1.554635 2.209940 0.000000 10 H 3.316580 2.209943 2.371105 1.094367 0.000000 11 H 2.510181 3.491281 4.180797 2.181768 2.479612 12 H 4.300415 2.181770 2.479616 3.491283 4.180778 13 C 3.324645 2.965662 3.973516 2.525539 3.478889 14 H 4.245895 3.356369 4.423630 2.757928 3.740021 15 H 3.337886 3.963522 4.913352 3.475156 4.312794 16 C 3.875546 2.525532 3.478890 2.965672 3.973513 17 H 4.902352 2.757913 3.740001 3.356381 4.423636 18 H 4.135668 3.475150 4.312799 3.963528 4.913340 19 O 4.585346 2.366293 3.096170 1.428106 2.038854 20 O 5.183428 1.428108 2.038861 2.366298 3.096209 21 C 5.449574 2.314012 3.095762 2.314007 3.095778 22 H 5.719390 2.933276 3.879703 2.933262 3.879702 23 H 6.414383 3.158363 3.708962 3.158365 3.708993 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512899 4.190695 1.094870 0.000000 15 H 2.500093 4.173363 1.094524 1.759472 0.000000 16 C 3.499340 2.194665 1.554610 2.204045 2.197901 17 H 4.190696 2.512894 2.204044 2.353690 2.931860 18 H 4.173360 2.500094 2.197901 2.931861 2.336781 19 O 2.806562 4.338095 2.947841 2.610216 3.946992 20 O 4.338066 2.806558 3.499887 3.493189 4.574837 21 C 3.939602 3.939640 3.289647 2.870612 4.357055 22 H 4.095130 4.095201 2.974273 2.339632 3.943127 23 H 4.816256 4.816280 4.356289 3.831677 5.406776 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759475 0.000000 19 O 3.499947 3.493260 4.574896 0.000000 20 O 2.947787 2.610146 3.946942 2.289840 0.000000 21 C 3.289664 2.870640 4.357075 1.412353 1.412357 22 H 2.974308 2.339697 3.943168 2.074011 2.074005 23 H 4.356300 3.831695 5.406791 2.051905 2.051915 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096978 1.794861 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 2.018630 0.669721 -0.669575 2 6 0 0.797441 1.295710 -0.028430 3 6 0 0.797415 -1.295717 -0.028329 4 6 0 2.018617 -0.669801 -0.669524 5 1 0 2.823883 1.275689 -1.076615 6 1 0 2.823861 -1.275817 -1.076512 7 6 0 -0.428311 0.777295 -0.825200 8 1 0 -0.402368 1.185499 -1.840254 9 6 0 -0.428317 -0.777340 -0.825156 10 1 0 -0.402340 -1.185606 -1.840184 11 1 0 0.821558 -2.389291 -0.050857 12 1 0 0.821606 2.389281 -0.051039 13 6 0 0.701537 -0.777252 1.433556 14 1 0 -0.207545 -1.176764 1.894750 15 1 0 1.548374 -1.168326 2.006192 16 6 0 0.701555 0.777359 1.433497 17 1 0 -0.207518 1.176926 1.894658 18 1 0 1.548403 1.168456 2.006100 19 8 0 -1.685649 -1.144919 -0.256395 20 8 0 -1.685615 1.144921 -0.256404 21 6 0 -2.290198 0.000009 0.307874 22 1 0 -2.169225 0.000020 1.403964 23 1 0 -3.358784 0.000017 0.059913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114881 1.1809895 1.0821851 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48520 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62661 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21056 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82169 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99071 3.15592 4.01863 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00095 -0.00059 0.00015 0.00059 -0.00006 7 3PX -0.00055 0.00033 -0.00033 -0.00023 -0.00018 8 3PY -0.00029 -0.00002 -0.00029 0.00011 0.00053 9 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 22 3PX -0.00011 0.00028 0.00031 -0.00184 -0.00257 23 3PY 0.00019 -0.00005 0.00080 -0.00067 -0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00004 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 38 3PY 0.00019 0.00000 -0.00080 0.00067 -0.00225 39 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 47 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 48 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 49 2PY -0.00001 0.00002 -0.00005 -0.00002 -0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 51 3S -0.00106 -0.00032 0.00015 0.00059 0.00006 52 3PX 0.00062 0.00017 -0.00033 -0.00023 0.00018 53 3PY -0.00028 0.00010 0.00029 -0.00011 0.00053 54 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 56 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 57 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 62 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 64 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 65 7 C 1S -0.00001 0.00000 -0.00016 0.70191 0.70289 66 2S -0.00009 0.00019 -0.00039 0.03510 0.03658 67 2PX 0.00022 -0.00023 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0.00003 -0.00041 0.00081 -0.00088 -0.00828 188 23 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 189 2S 0.00008 -0.00145 -0.00474 -0.00110 0.00071 161 162 163 164 165 161 3S 0.78379 162 3PX 0.00000 0.23650 163 3PY 0.00000 0.00000 0.27752 164 3PZ 0.00000 0.00000 0.00000 0.35380 165 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03082 0.00340 -0.00009 173 2PX 0.00294 -0.00334 0.01546 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01174 -0.00046 175 2PZ 0.00283 0.00126 0.01405 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00442 -0.00002 0.00899 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00086 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42252 174 2PY 0.00000 0.00000 0.00000 0.29844 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42350 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00207 0.00000 0.09702 187 2S -0.00088 0.01389 0.00196 0.00000 0.06195 188 23 H 1S -0.00189 0.03360 0.09476 0.00000 0.00677 189 2S -0.00129 0.01887 0.05548 0.00000 0.00530 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06344 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05831 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 187 2S 0.02634 0.00096 0.00000 0.02672 -0.00571 188 23 H 1S 0.03844 0.04905 0.00000 0.00084 0.00859 189 2S 0.02311 0.04170 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21977 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11538 0.16292 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68836 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52880 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48229 71 3PX 0.13474 72 3PY 0.23681 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00796 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70706 86 2PZ 0.71233 87 3S 0.48229 88 3PX 0.13474 89 3PY 0.23682 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00762 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00714 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95957 145 2PZ 1.06567 146 3S 1.01998 147 3PX 0.48930 148 3PY 0.56353 149 3PZ 0.62280 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95957 160 2PZ 1.06566 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62279 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72343 174 2PY 0.54088 175 2PZ 0.72450 176 3S 0.44539 177 3PX 0.23829 178 3PY 0.10384 179 3PZ 0.23915 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978399 0.345814 -0.051472 0.654520 0.366283 -0.047069 2 C 0.345814 5.070553 0.009578 -0.051473 -0.041981 0.005506 3 C -0.051472 0.009578 5.070557 0.345810 0.005506 -0.041980 4 C 0.654520 -0.051473 0.345810 4.978405 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592958 7 C -0.033691 0.347108 -0.048207 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063391 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048206 0.347107 -0.033691 0.000008 0.002220 10 H 0.001583 0.003266 -0.063393 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039855 0.345635 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030499 -0.004799 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039854 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045171 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045173 -0.001099 0.000846 -0.000051 0.000003 21 C -0.000127 0.001074 0.001074 -0.000127 0.000001 0.000001 22 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347108 -0.063391 -0.048206 0.003266 -0.000011 0.370090 3 C -0.048207 0.003266 0.347107 -0.063393 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895974 0.375351 0.330848 -0.036492 0.005517 -0.036973 8 H 0.375351 0.614997 -0.036493 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036493 4.895971 0.375352 -0.036974 0.005516 10 H -0.036492 -0.006018 0.375352 0.614996 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610100 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610100 13 C -0.024580 0.000109 -0.025784 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009893 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032043 0.002697 0.227056 -0.042460 0.000839 -0.000074 20 O 0.227055 -0.042460 -0.032042 0.002697 -0.000074 0.000839 21 C -0.057774 0.005694 -0.057774 0.005695 -0.000360 -0.000360 22 H 0.002010 -0.000609 0.002009 -0.000609 0.000073 0.000073 23 H 0.002832 0.000247 0.002833 0.000247 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345635 -0.033510 -0.030499 -0.039854 0.001503 0.001613 4 C -0.025715 0.005133 -0.004799 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025785 -0.009893 0.004510 8 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025784 -0.009893 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086302 0.362107 0.368588 0.357691 -0.032810 -0.030335 14 H 0.362107 0.587271 -0.035696 -0.032811 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591208 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032811 -0.030335 5.086303 0.362106 0.368588 17 H -0.032810 -0.009997 0.004162 0.362106 0.587266 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591208 19 O -0.001631 0.009459 0.000158 0.000882 -0.000389 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001632 0.009461 0.000158 21 C 0.000601 -0.000480 0.000015 0.000600 -0.000480 0.000015 22 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001098 -0.045173 0.001074 0.002677 -0.000426 3 C -0.045171 -0.001099 0.001074 0.002677 -0.000425 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032043 0.227055 -0.057774 0.002010 0.002832 8 H 0.002697 -0.042460 0.005694 -0.000609 0.000247 9 C 0.227056 -0.032042 -0.057774 0.002009 0.002833 10 H -0.042460 0.002697 0.005695 -0.000609 0.000247 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001631 0.000883 0.000601 -0.001135 0.000148 14 H 0.009459 -0.000389 -0.000480 0.000191 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000882 -0.001632 0.000600 -0.001135 0.000148 17 H -0.000389 0.009461 -0.000480 0.000191 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257463 -0.048516 0.264212 -0.053411 -0.033594 20 O -0.048516 8.257471 0.264208 -0.053413 -0.033594 21 C 0.264212 0.264208 4.641984 0.352783 0.373226 22 H -0.053411 -0.053413 0.352783 0.701805 -0.073475 23 H -0.033594 -0.033594 0.373226 -0.073475 0.617851 Mulliken charges: 1 1 C -0.118213 2 C -0.148795 3 C -0.148795 4 C -0.118215 5 H 0.130736 6 H 0.130736 7 C 0.126680 8 H 0.141229 9 C 0.126682 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280862 14 H 0.150709 15 H 0.141598 16 C -0.280861 17 H 0.150711 18 H 0.141597 19 O -0.507630 20 O -0.507633 21 C 0.206300 22 H 0.119475 23 H 0.143721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C -0.018994 3 C -0.018994 4 C 0.012520 7 C 0.267910 9 C 0.267912 13 C 0.011444 16 C 0.011447 19 O -0.507630 20 O -0.507633 21 C 0.469496 Electronic spatial extent (au): = 1323.8305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3960 Y= 0.0000 Z= 0.1073 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4607 YY= -66.6802 ZZ= -63.5025 XY= -0.0001 XZ= -2.2508 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4205 YY= -1.7991 ZZ= 1.3786 XY= -0.0001 XZ= -2.2508 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0212 YYY= -0.0004 ZZZ= -2.8522 XYY= 8.7965 XXY= 0.0003 XXZ= 1.5970 XZZ= -5.9700 YZZ= 0.0001 YYZ= -2.2181 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6796 YYYY= -446.1366 ZZZZ= -383.2204 XXXY= -0.0011 XXXZ= -18.3520 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 7.7483 ZZZY= -0.0005 XXYY= -234.1602 XXZZ= -209.6005 YYZZ= -135.8006 XXYZ= -0.0001 YYXZ= -4.0969 ZZXY= 0.0004 N-N= 6.768653498096D+02 E-N=-2.518922871697D+03 KE= 4.960157406425D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276274 15.888566 4 O -10.237982 15.886702 5 O -10.237798 15.895172 6 O -10.192161 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184480 15.888910 10 O -10.182574 15.882785 11 O -10.182392 15.889138 12 O -1.082178 2.272896 13 O -0.991853 2.736010 14 O -0.862674 1.369829 15 O -0.752366 1.586229 16 O -0.749563 1.504881 17 O -0.741184 1.508012 18 O -0.641571 1.710395 19 O -0.618471 1.581016 20 O -0.592236 1.505152 21 O -0.587799 1.480941 22 O -0.527941 1.019403 23 O -0.509554 1.090728 24 O -0.497703 1.537367 25 O -0.485262 1.473046 26 O -0.448350 1.148050 27 O -0.437957 1.530566 28 O -0.433307 1.390776 29 O -0.405298 1.380774 30 O -0.405047 1.341081 31 O -0.394955 1.177230 32 O -0.386051 1.201105 33 O -0.376007 1.489377 34 O -0.351926 1.596014 35 O -0.335976 2.231937 36 O -0.323674 1.653003 37 O -0.307109 1.458591 38 O -0.299961 1.564052 39 O -0.262196 2.082029 40 O -0.261265 1.597198 41 O -0.237738 1.751405 42 V 0.012000 1.420132 43 V 0.081308 0.928662 44 V 0.101524 1.057309 45 V 0.109083 0.991340 46 V 0.130889 1.874947 47 V 0.135914 1.155974 48 V 0.140623 1.546306 49 V 0.144991 1.066022 50 V 0.154701 1.194970 51 V 0.171912 1.351386 52 V 0.173281 1.563310 53 V 0.176100 1.276567 54 V 0.202037 1.723216 55 V 0.205302 1.205809 56 V 0.210662 1.601255 57 V 0.220248 1.666719 58 V 0.223660 1.690863 59 V 0.227623 1.186306 60 V 0.239903 1.564339 61 V 0.246759 1.897448 62 V 0.255220 1.660938 63 V 0.280588 1.671472 64 V 0.317082 2.495927 65 V 0.345307 1.893840 66 V 0.398420 2.188151 67 V 0.422382 2.114867 68 V 0.487678 1.683303 69 V 0.500290 1.875143 70 V 0.516247 1.797072 71 V 0.538625 1.935851 72 V 0.552044 2.649857 73 V 0.555046 2.022771 74 V 0.564202 2.301492 75 V 0.595793 2.315352 76 V 0.595975 2.435889 77 V 0.611269 2.342528 78 V 0.622503 2.207506 79 V 0.635243 2.521456 80 V 0.640664 2.283248 81 V 0.667159 2.358663 82 V 0.675207 2.460642 83 V 0.678647 2.701702 84 V 0.710879 2.371485 85 V 0.711423 2.257625 86 V 0.768245 2.207075 87 V 0.784689 2.153864 88 V 0.807884 2.693051 89 V 0.810954 2.249132 90 V 0.825020 2.395162 91 V 0.831576 2.609346 92 V 0.845346 2.784327 93 V 0.848274 2.793065 94 V 0.852550 2.492466 95 V 0.864612 2.688607 96 V 0.867536 2.607172 97 V 0.880274 2.586400 98 V 0.899005 2.533280 99 V 0.916039 2.689583 100 V 0.920733 2.403163 101 V 0.933734 2.518560 102 V 0.940907 2.862098 103 V 0.948589 2.797676 104 V 0.963654 2.540057 105 V 1.026847 2.599853 106 V 1.032041 2.802225 107 V 1.087933 2.312716 108 V 1.106535 2.872661 109 V 1.112259 3.112600 110 V 1.160064 2.386045 111 V 1.174775 2.557328 112 V 1.198238 2.562480 113 V 1.213519 2.288430 114 V 1.256060 2.482555 115 V 1.304674 2.609072 116 V 1.330203 2.550735 117 V 1.373087 2.938784 118 V 1.392203 2.868324 119 V 1.485197 2.626405 120 V 1.488910 2.678658 121 V 1.532433 2.725612 122 V 1.583323 2.743475 123 V 1.609012 2.758695 124 V 1.626606 2.900257 125 V 1.638742 2.834852 126 V 1.671430 2.897533 127 V 1.699200 2.985522 128 V 1.712278 3.009254 129 V 1.743309 2.988722 130 V 1.766136 3.038660 131 V 1.771450 3.106289 132 V 1.781170 3.047466 133 V 1.835464 3.347990 134 V 1.837232 3.057170 135 V 1.871272 3.326139 136 V 1.905987 3.274556 137 V 1.925460 3.387281 138 V 1.932743 3.290453 139 V 1.997071 3.524735 140 V 2.011354 3.877417 141 V 2.014800 3.693294 142 V 2.021797 3.390620 143 V 2.051461 3.637534 144 V 2.056809 3.502632 145 V 2.072639 3.515838 146 V 2.096448 3.527776 147 V 2.124985 3.542210 148 V 2.129598 3.629591 149 V 2.187392 3.452621 150 V 2.210557 3.741680 151 V 2.216139 3.874084 152 V 2.244100 3.805589 153 V 2.263057 3.675188 154 V 2.310602 3.759585 155 V 2.366547 3.767881 156 V 2.373214 3.814509 157 V 2.391249 3.785431 158 V 2.412312 3.733745 159 V 2.441123 4.009352 160 V 2.463011 3.895700 161 V 2.468402 3.928997 162 V 2.488332 3.944709 163 V 2.544576 3.988174 164 V 2.572852 4.036144 165 V 2.623851 4.313180 166 V 2.669987 4.162898 167 V 2.676450 4.200236 168 V 2.695472 4.183647 169 V 2.706659 4.236165 170 V 2.726976 4.238453 171 V 2.777142 4.474608 172 V 2.821694 4.340411 173 V 2.825676 4.374271 174 V 2.868954 4.648003 175 V 2.898678 4.626138 176 V 2.926799 4.663727 177 V 2.990706 4.591525 178 V 3.155922 5.126508 179 V 4.018629 10.853854 180 V 4.174555 10.154300 181 V 4.213985 10.609839 182 V 4.268061 10.215081 183 V 4.274139 10.388631 184 V 4.414576 10.638157 185 V 4.428034 10.558988 186 V 4.560079 10.554881 187 V 4.564668 10.637043 188 V 4.712800 11.132520 189 V 5.031555 12.107931 Total kinetic energy from orbitals= 4.960157406425D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d)|C9H12O2|EM2815|12- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.0138599802,- 0.6695174629,-0.6658454705|C,-0.7920059763,-1.2956632044,-0.026120119| C,-0.7918484068,1.295764303,-0.0256380776|C,-2.0137786627,0.6700044774 ,-0.665597164|H,-2.8195858126,-1.275385073,-1.072098675|H,-2.819433531 2,1.2761208378,-1.0716200283|C,0.4329054772,-0.7771925629,-0.824145757 3|H,0.4058377526,-1.1852460692,-1.8392314156|C,0.4329902185,0.77744214 18,-0.8238729166|H,0.4059306109,1.185859196,-1.8388120123|H,-0.8159603 531,2.3893424036,-0.047978401|H,-0.8162513413,-2.3892298785,-0.0488638 214|C,-0.6944079514,0.7770785538,1.4360656287|H,0.2151950849,1.1764767 405,1.8963300717|H,-1.5406018167,1.1681111826,2.009679418|C,-0.6945051 881,-0.7775318737,1.4357780541|H,0.2150485499,-1.1772133,1.8958916662| H,-1.5407504141,-1.1686702534,2.0092434156|O,1.6909578808,1.1448739165 ,-0.2564246729|O,1.6908084168,-1.14496576,-0.2567705012|C,2.2960624455 ,-0.0001679339,0.3070176305|H,2.1762806992,-0.0003338009,1.403238905|H ,3.364378298,-0.0001935803,0.0578952429||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.58488|RMSD=8.108e-009|RMSF=5.768e-005|Dipole=-0.5491818, 0.0000325,0.0428204|Quadrupole=0.3162369,-1.3375505,1.0213136,-0.00039 21,1.6741568,-0.0004036|PG=C01 [X(C9H12O2)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 19 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:50:43 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\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0138599802,-0.6695174629,-0.6658454705 C,0,-0.7920059763,-1.2956632044,-0.026120119 C,0,-0.7918484068,1.295764303,-0.0256380776 C,0,-2.0137786627,0.6700044774,-0.665597164 H,0,-2.8195858126,-1.275385073,-1.072098675 H,0,-2.8194335312,1.2761208378,-1.0716200283 C,0,0.4329054772,-0.7771925629,-0.8241457573 H,0,0.4058377526,-1.1852460692,-1.8392314156 C,0,0.4329902185,0.7774421418,-0.8238729166 H,0,0.4059306109,1.185859196,-1.8388120123 H,0,-0.8159603531,2.3893424036,-0.047978401 H,0,-0.8162513413,-2.3892298785,-0.0488638214 C,0,-0.6944079514,0.7770785538,1.4360656287 H,0,0.2151950849,1.1764767405,1.8963300717 H,0,-1.5406018167,1.1681111826,2.009679418 C,0,-0.6945051881,-0.7775318737,1.4357780541 H,0,0.2150485499,-1.1772133,1.8958916662 H,0,-1.5407504141,-1.1686702534,2.0092434156 O,0,1.6909578808,1.1448739165,-0.2564246729 O,0,1.6908084168,-1.14496576,-0.2567705012 C,0,2.2960624455,-0.0001679339,0.3070176305 H,0,2.1762806992,-0.0003338009,1.403238905 H,0,3.364378298,-0.0001935803,0.0578952429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.353 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7393 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0646 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9317 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8431 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7442 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3524 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7393 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0647 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9315 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8437 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4534 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.524 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8968 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9027 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.114 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9163 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5239 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4527 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.898 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9029 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9161 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1135 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0102 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9786 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9571 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4027 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9352 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4863 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.01 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9786 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4027 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9351 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9575 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1062 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1062 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3182 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4973 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0664 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4965 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0669 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3622 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9595 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.503 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7683 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9054 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3619 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3668 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1132 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1135 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1501 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8741 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9923 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1874 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2116 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6702 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6439 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3319 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7863 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7945 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8899 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7057 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3077 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7878 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1922 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.733 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1716 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2328 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.96 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9053 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5029 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3624 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7682 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3665 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.876 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.148 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9946 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.213 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.189 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6684 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3301 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6459 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7885 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8899 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.706 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7942 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7881 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1922 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3076 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1716 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2325 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7328 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5593 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6351 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5626 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0021 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8036 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6313 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.8082 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0025 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.308 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5228 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4483 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3042 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4525 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.527 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6513 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3132 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6513 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0002 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0354 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3136 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0353 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.1249 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.0422 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.713 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1231 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.0444 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -137.7109 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 -2.013860 -0.669517 -0.665845 2 6 0 -0.792006 -1.295663 -0.026120 3 6 0 -0.791848 1.295764 -0.025638 4 6 0 -2.013779 0.670004 -0.665597 5 1 0 -2.819586 -1.275385 -1.072099 6 1 0 -2.819434 1.276121 -1.071620 7 6 0 0.432905 -0.777193 -0.824146 8 1 0 0.405838 -1.185246 -1.839231 9 6 0 0.432990 0.777442 -0.823873 10 1 0 0.405931 1.185859 -1.838812 11 1 0 -0.815960 2.389342 -0.047978 12 1 0 -0.816251 -2.389230 -0.048864 13 6 0 -0.694408 0.777079 1.436066 14 1 0 0.215195 1.176477 1.896330 15 1 0 -1.540602 1.168111 2.009679 16 6 0 -0.694505 -0.777532 1.435778 17 1 0 0.215049 -1.177213 1.895892 18 1 0 -1.540750 -1.168670 2.009243 19 8 0 1.690958 1.144874 -0.256425 20 8 0 1.690808 -1.144966 -0.256771 21 6 0 2.296062 -0.000168 0.307018 22 1 0 2.176281 -0.000334 1.403239 23 1 0 3.364378 -0.000194 0.057895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.401148 2.591428 0.000000 4 C 1.339522 2.401147 1.514674 0.000000 5 H 1.086881 2.281570 3.437675 2.144553 0.000000 6 H 2.144554 3.437674 2.281571 1.086881 2.551506 7 C 2.454244 1.551150 2.536688 2.847065 3.299754 8 H 2.738202 2.175866 3.298331 3.267096 3.316621 9 C 2.847058 2.536689 1.551150 2.454236 3.854214 10 H 3.267057 3.298311 2.175857 2.738162 4.129108 11 H 3.342656 3.685148 1.094072 2.184570 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510181 13 C 2.872564 2.538458 1.554062 2.483786 3.875548 14 H 3.865375 3.289642 2.173092 3.433411 4.902356 15 H 3.280135 3.282539 2.172428 2.762085 4.135678 16 C 2.483785 1.554063 2.538458 2.872564 3.324646 17 H 3.433407 2.173090 3.289641 3.865373 4.245893 18 H 2.762080 2.172430 3.282535 3.280130 3.337885 19 O 4.145518 3.489179 2.498071 3.757392 5.183433 20 O 3.757388 2.498055 3.489150 4.145506 4.585349 21 C 4.468772 3.365331 3.365307 4.468763 5.449587 22 H 4.720826 3.540010 3.539965 4.720809 5.719417 23 H 5.467837 4.354404 4.354389 5.467831 6.414391 6 7 8 9 10 6 H 0.000000 7 C 3.854225 0.000000 8 H 4.129156 1.094367 0.000000 9 C 3.299745 1.554635 2.209940 0.000000 10 H 3.316580 2.209943 2.371105 1.094367 0.000000 11 H 2.510181 3.491281 4.180797 2.181768 2.479612 12 H 4.300415 2.181770 2.479616 3.491283 4.180778 13 C 3.324645 2.965662 3.973516 2.525539 3.478889 14 H 4.245895 3.356369 4.423630 2.757928 3.740021 15 H 3.337886 3.963522 4.913352 3.475156 4.312794 16 C 3.875546 2.525532 3.478890 2.965672 3.973513 17 H 4.902352 2.757913 3.740001 3.356381 4.423636 18 H 4.135668 3.475150 4.312799 3.963528 4.913340 19 O 4.585346 2.366293 3.096170 1.428106 2.038854 20 O 5.183428 1.428108 2.038861 2.366298 3.096209 21 C 5.449574 2.314012 3.095762 2.314007 3.095778 22 H 5.719390 2.933276 3.879703 2.933262 3.879702 23 H 6.414383 3.158363 3.708962 3.158365 3.708993 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512899 4.190695 1.094870 0.000000 15 H 2.500093 4.173363 1.094524 1.759472 0.000000 16 C 3.499340 2.194665 1.554610 2.204045 2.197901 17 H 4.190696 2.512894 2.204044 2.353690 2.931860 18 H 4.173360 2.500094 2.197901 2.931861 2.336781 19 O 2.806562 4.338095 2.947841 2.610216 3.946992 20 O 4.338066 2.806558 3.499887 3.493189 4.574837 21 C 3.939602 3.939640 3.289647 2.870612 4.357055 22 H 4.095130 4.095201 2.974273 2.339632 3.943127 23 H 4.816256 4.816280 4.356289 3.831677 5.406776 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759475 0.000000 19 O 3.499947 3.493260 4.574896 0.000000 20 O 2.947787 2.610146 3.946942 2.289840 0.000000 21 C 3.289664 2.870640 4.357075 1.412353 1.412357 22 H 2.974308 2.339697 3.943168 2.074011 2.074005 23 H 4.356300 3.831695 5.406791 2.051905 2.051915 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096978 1.794861 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 2.018630 0.669721 -0.669575 2 6 0 0.797441 1.295710 -0.028430 3 6 0 0.797415 -1.295717 -0.028329 4 6 0 2.018617 -0.669801 -0.669524 5 1 0 2.823883 1.275689 -1.076615 6 1 0 2.823861 -1.275817 -1.076512 7 6 0 -0.428311 0.777295 -0.825200 8 1 0 -0.402368 1.185499 -1.840254 9 6 0 -0.428317 -0.777340 -0.825156 10 1 0 -0.402340 -1.185606 -1.840184 11 1 0 0.821558 -2.389291 -0.050857 12 1 0 0.821606 2.389281 -0.051039 13 6 0 0.701537 -0.777252 1.433556 14 1 0 -0.207545 -1.176764 1.894750 15 1 0 1.548374 -1.168326 2.006192 16 6 0 0.701555 0.777359 1.433497 17 1 0 -0.207518 1.176926 1.894658 18 1 0 1.548403 1.168456 2.006100 19 8 0 -1.685649 -1.144919 -0.256395 20 8 0 -1.685615 1.144921 -0.256404 21 6 0 -2.290198 0.000009 0.307874 22 1 0 -2.169225 0.000020 1.403964 23 1 0 -3.358784 0.000017 0.059913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114881 1.1809895 1.0821851 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814658195679 1.265588742357 -1.265313964507 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 3.814658195679 1.265588742357 -1.265313964507 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 3.814658195679 1.265588742357 -1.265313964507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814658195679 1.265588742357 -1.265313964507 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506944302960 2.448537523800 -0.053724936219 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 1.506944302960 2.448537523800 -0.053724936219 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 1.506944302960 2.448537523800 -0.053724936219 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506944302960 2.448537523800 -0.053724936219 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506895504336 -2.448550848113 -0.053534545101 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 1.506895504336 -2.448550848113 -0.053534545101 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 1.506895504336 -2.448550848113 -0.053534545101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506895504336 -2.448550848113 -0.053534545101 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814633217223 -1.265740920014 -1.265217181778 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 3.814633217223 -1.265740920014 -1.265217181778 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 3.814633217223 -1.265740920014 -1.265217181778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814633217223 -1.265740920014 -1.265217181778 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336365971157 2.410702893282 -2.034507343427 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 5.336365971157 2.410702893282 -2.034507343427 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336323338363 -2.410944593997 -2.034312273375 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 5.336323338363 -2.410944593997 -2.034312273375 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809391170128 1.468874336863 -1.559402009103 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 C7 Shell 22 SP 3 bf 66 - 69 -0.809391170128 1.468874336863 -1.559402009103 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 C7 Shell 23 SP 1 bf 70 - 73 -0.809391170128 1.468874336863 -1.559402009103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809391170128 1.468874336863 -1.559402009103 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760364808499 2.240268561263 -3.477576843275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760364808499 2.240268561263 -3.477576843275 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809401984016 -1.468959540025 -1.559318694447 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 28 SP 3 bf 83 - 86 -0.809401984016 -1.468959540025 -1.559318694447 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 29 SP 1 bf 87 - 90 -0.809401984016 -1.468959540025 -1.559318694447 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809401984016 -1.468959540025 -1.559318694447 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760312532096 -2.240471093370 -3.477443666827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760312532096 -2.240471093370 -3.477443666827 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552519206623 -4.515105411643 -0.096105342979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552519206623 -4.515105411643 -0.096105342979 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552610012914 4.515087672534 -0.096449884717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552610012914 4.515087672534 -0.096449884717 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325712777986 -1.468792648858 2.709027925207 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 C13 Shell 38 SP 3 bf 104 - 107 1.325712777986 -1.468792648858 2.709027925207 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 C13 Shell 39 SP 1 bf 108 - 111 1.325712777986 -1.468792648858 2.709027925207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325712777986 -1.468792648858 2.709027925207 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392203157478 -2.223761129604 3.580558504243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.392203157478 -2.223761129604 3.580558504243 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.926002204323 -2.207815491796 3.791153261920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.926002204323 -2.207815491796 3.791153261920 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325747176924 1.468995356018 2.708916735245 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 1.325747176924 1.468995356018 2.708916735245 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 1.325747176924 1.468995356018 2.708916735245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325747176924 1.468995356018 2.708916735245 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392152372144 2.224068530649 3.580384464230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.392152372144 2.224068530649 3.580384464230 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.926058509687 2.208061536615 3.790979055313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.926058509687 2.208061536615 3.790979055313 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185414153479 -2.163583501976 -0.484515724373 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 O19 Shell 54 SP 3 bf 142 - 145 -3.185414153479 -2.163583501976 -0.484515724373 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 O19 Shell 55 SP 1 bf 146 - 149 -3.185414153479 -2.163583501976 -0.484515724373 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185414153479 -2.163583501976 -0.484515724373 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185351533291 2.163586432884 -0.484532586281 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 O20 Shell 58 SP 3 bf 157 - 160 -3.185351533291 2.163586432884 -0.484532586281 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 O20 Shell 59 SP 1 bf 161 - 164 -3.185351533291 2.163586432884 -0.484532586281 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185351533291 2.163586432884 -0.484532586281 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327847554420 0.000017220090 0.581796769679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.327847554420 0.000017220090 0.581796769679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.327847554420 0.000017220090 0.581796769679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327847554420 0.000017220090 0.581796769679 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.099241194614 0.000037339311 2.653107510263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.099241194614 0.000037339311 2.653107510263 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347182483327 0.000032406791 0.113218450011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.347182483327 0.000032406791 0.113218450011 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8653498097 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= 7.26D-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\em2815\Desktop\Transition States Exercise 2\Exo\E2 Exo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880004 A.U. after 1 cycles NFock= 1 Conv=0.33D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48520 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62661 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21056 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82169 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99071 3.15592 4.01863 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00095 -0.00058 0.00015 0.00059 -0.00006 7 3PX -0.00055 0.00033 -0.00033 -0.00023 -0.00018 8 3PY -0.00029 -0.00002 -0.00029 0.00011 0.00053 9 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 22 3PX -0.00011 0.00027 0.00031 -0.00184 -0.00257 23 3PY 0.00019 -0.00005 0.00080 -0.00067 -0.00225 24 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00003 -0.00004 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 38 3PY 0.00019 0.00000 -0.00080 0.00067 -0.00225 39 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 46 4 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 47 2S 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0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00086 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42252 174 2PY 0.00000 0.00000 0.00000 0.29844 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42350 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00207 0.00000 0.09702 187 2S -0.00088 0.01389 0.00196 0.00000 0.06195 188 23 H 1S -0.00189 0.03360 0.09476 0.00000 0.00677 189 2S -0.00129 0.01887 0.05548 0.00000 0.00530 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06344 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05831 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 187 2S 0.02634 0.00096 0.00000 0.02672 -0.00571 188 23 H 1S 0.03844 0.04905 0.00000 0.00084 0.00859 189 2S 0.02311 0.04170 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21977 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11538 0.16292 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68836 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52880 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48229 71 3PX 0.13474 72 3PY 0.23681 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00796 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70706 86 2PZ 0.71233 87 3S 0.48229 88 3PX 0.13474 89 3PY 0.23682 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00762 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00964 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00714 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95957 145 2PZ 1.06567 146 3S 1.01998 147 3PX 0.48930 148 3PY 0.56353 149 3PZ 0.62280 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95957 160 2PZ 1.06566 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62279 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72343 174 2PY 0.54088 175 2PZ 0.72450 176 3S 0.44539 177 3PX 0.23829 178 3PY 0.10384 179 3PZ 0.23915 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345814 -0.051472 0.654520 0.366283 -0.047069 2 C 0.345814 5.070554 0.009578 -0.051473 -0.041981 0.005506 3 C -0.051472 0.009578 5.070558 0.345810 0.005506 -0.041980 4 C 0.654520 -0.051473 0.345810 4.978405 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041980 0.366283 -0.006582 0.592958 7 C -0.033691 0.347108 -0.048207 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063391 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048206 0.347107 -0.033691 0.000008 0.002220 10 H 0.001583 0.003266 -0.063393 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039855 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030499 -0.004799 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039854 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045171 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045173 -0.001099 0.000846 -0.000051 0.000003 21 C -0.000127 0.001074 0.001074 -0.000127 0.000001 0.000001 22 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000425 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347108 -0.063391 -0.048206 0.003266 -0.000011 0.370090 3 C -0.048207 0.003266 0.347107 -0.063393 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895973 0.375351 0.330848 -0.036492 0.005517 -0.036973 8 H 0.375351 0.614997 -0.036493 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036493 4.895970 0.375352 -0.036974 0.005516 10 H -0.036492 -0.006018 0.375352 0.614996 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036974 -0.004994 0.610100 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610100 13 C -0.024580 0.000109 -0.025784 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009893 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009893 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032043 0.002697 0.227056 -0.042460 0.000839 -0.000074 20 O 0.227055 -0.042460 -0.032042 0.002697 -0.000074 0.000839 21 C -0.057774 0.005694 -0.057774 0.005695 -0.000360 -0.000360 22 H 0.002010 -0.000609 0.002009 -0.000609 0.000073 0.000073 23 H 0.002832 0.000247 0.002833 0.000247 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345634 -0.033510 -0.030499 -0.039854 0.001503 0.001613 4 C -0.025715 0.005133 -0.004799 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025785 -0.009893 0.004510 8 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025784 -0.009893 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086302 0.362106 0.368588 0.357691 -0.032810 -0.030335 14 H 0.362106 0.587270 -0.035696 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591208 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032810 -0.030335 5.086304 0.362106 0.368588 17 H -0.032810 -0.009997 0.004162 0.362106 0.587266 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591208 19 O -0.001631 0.009459 0.000158 0.000882 -0.000389 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001632 0.009461 0.000158 21 C 0.000601 -0.000480 0.000015 0.000600 -0.000480 0.000015 22 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001098 -0.045173 0.001074 0.002677 -0.000426 3 C -0.045171 -0.001099 0.001074 0.002677 -0.000425 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032043 0.227055 -0.057774 0.002010 0.002832 8 H 0.002697 -0.042460 0.005694 -0.000609 0.000247 9 C 0.227056 -0.032042 -0.057774 0.002009 0.002833 10 H -0.042460 0.002697 0.005695 -0.000609 0.000247 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001631 0.000883 0.000601 -0.001135 0.000148 14 H 0.009459 -0.000389 -0.000480 0.000191 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000882 -0.001632 0.000600 -0.001135 0.000148 17 H -0.000389 0.009461 -0.000480 0.000191 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257463 -0.048516 0.264212 -0.053411 -0.033594 20 O -0.048516 8.257471 0.264208 -0.053413 -0.033594 21 C 0.264212 0.264208 4.641983 0.352783 0.373226 22 H -0.053411 -0.053413 0.352783 0.701805 -0.073475 23 H -0.033594 -0.033594 0.373226 -0.073475 0.617851 Mulliken charges: 1 1 C -0.118213 2 C -0.148795 3 C -0.148796 4 C -0.118215 5 H 0.130736 6 H 0.130736 7 C 0.126681 8 H 0.141229 9 C 0.126682 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280863 14 H 0.150709 15 H 0.141598 16 C -0.280861 17 H 0.150711 18 H 0.141597 19 O -0.507631 20 O -0.507633 21 C 0.206301 22 H 0.119475 23 H 0.143721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C -0.018994 3 C -0.018994 4 C 0.012520 7 C 0.267910 9 C 0.267912 13 C 0.011444 16 C 0.011447 19 O -0.507631 20 O -0.507633 21 C 0.469496 APT charges: 1 1 C -0.029107 2 C 0.045597 3 C 0.045594 4 C -0.029110 5 H 0.006840 6 H 0.006840 7 C 0.439886 8 H -0.066540 9 C 0.439892 10 H -0.066536 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.023021 15 H -0.039032 16 C 0.072400 17 H -0.023017 18 H -0.039031 19 O -0.690629 20 O -0.690627 21 C 0.841345 22 H -0.105717 23 H -0.075946 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.000645 3 C -0.000648 4 C -0.022270 7 C 0.373346 9 C 0.373356 13 C 0.010349 16 C 0.010352 19 O -0.690629 20 O -0.690627 21 C 0.659682 Electronic spatial extent (au): = 1323.8305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3960 Y= 0.0000 Z= 0.1073 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4606 YY= -66.6802 ZZ= -63.5025 XY= -0.0001 XZ= -2.2508 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4205 YY= -1.7991 ZZ= 1.3786 XY= -0.0001 XZ= -2.2508 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0212 YYY= -0.0004 ZZZ= -2.8522 XYY= 8.7965 XXY= 0.0003 XXZ= 1.5970 XZZ= -5.9699 YZZ= 0.0001 YYZ= -2.2181 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6796 YYYY= -446.1366 ZZZZ= -383.2203 XXXY= -0.0011 XXXZ= -18.3520 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 7.7483 ZZZY= -0.0005 XXYY= -234.1602 XXZZ= -209.6005 YYZZ= -135.8006 XXYZ= -0.0001 YYXZ= -4.0969 ZZXY= 0.0004 N-N= 6.768653498097D+02 E-N=-2.518922871234D+03 KE= 4.960157402133D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276274 15.888566 4 O -10.237982 15.886702 5 O -10.237798 15.895172 6 O -10.192161 15.895091 7 O -10.192133 15.885742 8 O -10.185322 15.874786 9 O -10.184480 15.888910 10 O -10.182574 15.882785 11 O -10.182392 15.889138 12 O -1.082178 2.272896 13 O -0.991853 2.736010 14 O -0.862674 1.369829 15 O -0.752366 1.586229 16 O -0.749563 1.504881 17 O -0.741184 1.508013 18 O -0.641571 1.710395 19 O -0.618471 1.581016 20 O -0.592236 1.505152 21 O -0.587799 1.480942 22 O -0.527941 1.019403 23 O -0.509554 1.090728 24 O -0.497703 1.537366 25 O -0.485262 1.473046 26 O -0.448350 1.148050 27 O -0.437957 1.530566 28 O -0.433307 1.390775 29 O -0.405298 1.380774 30 O -0.405047 1.341080 31 O -0.394956 1.177230 32 O -0.386051 1.201105 33 O -0.376007 1.489377 34 O -0.351926 1.596014 35 O -0.335976 2.231936 36 O -0.323674 1.653004 37 O -0.307109 1.458592 38 O -0.299961 1.564053 39 O -0.262196 2.082029 40 O -0.261265 1.597197 41 O -0.237738 1.751405 42 V 0.012000 1.420132 43 V 0.081308 0.928662 44 V 0.101524 1.057309 45 V 0.109083 0.991340 46 V 0.130889 1.874945 47 V 0.135914 1.155973 48 V 0.140623 1.546307 49 V 0.144991 1.066023 50 V 0.154701 1.194970 51 V 0.171912 1.351387 52 V 0.173281 1.563309 53 V 0.176100 1.276566 54 V 0.202037 1.723213 55 V 0.205302 1.205808 56 V 0.210662 1.601257 57 V 0.220248 1.666718 58 V 0.223660 1.690864 59 V 0.227623 1.186306 60 V 0.239903 1.564339 61 V 0.246759 1.897449 62 V 0.255220 1.660939 63 V 0.280588 1.671472 64 V 0.317082 2.495926 65 V 0.345307 1.893841 66 V 0.398420 2.188151 67 V 0.422382 2.114867 68 V 0.487678 1.683303 69 V 0.500290 1.875142 70 V 0.516247 1.797072 71 V 0.538625 1.935852 72 V 0.552044 2.649858 73 V 0.555046 2.022772 74 V 0.564202 2.301493 75 V 0.595793 2.315353 76 V 0.595975 2.435889 77 V 0.611269 2.342528 78 V 0.622503 2.207506 79 V 0.635243 2.521455 80 V 0.640664 2.283248 81 V 0.667159 2.358663 82 V 0.675207 2.460642 83 V 0.678647 2.701703 84 V 0.710879 2.371485 85 V 0.711423 2.257625 86 V 0.768245 2.207074 87 V 0.784689 2.153864 88 V 0.807884 2.693050 89 V 0.810954 2.249132 90 V 0.825020 2.395163 91 V 0.831576 2.609346 92 V 0.845346 2.784326 93 V 0.848274 2.793068 94 V 0.852550 2.492466 95 V 0.864612 2.688607 96 V 0.867536 2.607172 97 V 0.880274 2.586400 98 V 0.899005 2.533281 99 V 0.916039 2.689583 100 V 0.920732 2.403163 101 V 0.933734 2.518560 102 V 0.940907 2.862099 103 V 0.948589 2.797676 104 V 0.963654 2.540057 105 V 1.026847 2.599853 106 V 1.032041 2.802225 107 V 1.087933 2.312716 108 V 1.106535 2.872661 109 V 1.112259 3.112601 110 V 1.160064 2.386044 111 V 1.174775 2.557328 112 V 1.198238 2.562481 113 V 1.213519 2.288430 114 V 1.256060 2.482555 115 V 1.304674 2.609072 116 V 1.330203 2.550735 117 V 1.373087 2.938784 118 V 1.392203 2.868324 119 V 1.485197 2.626405 120 V 1.488910 2.678658 121 V 1.532433 2.725612 122 V 1.583323 2.743475 123 V 1.609012 2.758695 124 V 1.626606 2.900258 125 V 1.638742 2.834852 126 V 1.671430 2.897533 127 V 1.699200 2.985522 128 V 1.712278 3.009254 129 V 1.743309 2.988722 130 V 1.766136 3.038660 131 V 1.771450 3.106289 132 V 1.781170 3.047466 133 V 1.835464 3.347990 134 V 1.837232 3.057170 135 V 1.871272 3.326139 136 V 1.905987 3.274556 137 V 1.925459 3.387281 138 V 1.932743 3.290452 139 V 1.997071 3.524733 140 V 2.011354 3.877420 141 V 2.014800 3.693294 142 V 2.021797 3.390620 143 V 2.051461 3.637534 144 V 2.056809 3.502632 145 V 2.072639 3.515838 146 V 2.096448 3.527776 147 V 2.124985 3.542210 148 V 2.129598 3.629591 149 V 2.187392 3.452621 150 V 2.210557 3.741680 151 V 2.216139 3.874084 152 V 2.244100 3.805589 153 V 2.263057 3.675188 154 V 2.310602 3.759584 155 V 2.366547 3.767881 156 V 2.373214 3.814509 157 V 2.391249 3.785431 158 V 2.412312 3.733745 159 V 2.441123 4.009352 160 V 2.463011 3.895701 161 V 2.468403 3.928996 162 V 2.488332 3.944709 163 V 2.544576 3.988174 164 V 2.572852 4.036143 165 V 2.623851 4.313180 166 V 2.669987 4.162898 167 V 2.676450 4.200236 168 V 2.695472 4.183647 169 V 2.706659 4.236165 170 V 2.726976 4.238453 171 V 2.777142 4.474608 172 V 2.821694 4.340411 173 V 2.825676 4.374271 174 V 2.868954 4.648003 175 V 2.898678 4.626138 176 V 2.926799 4.663727 177 V 2.990706 4.591525 178 V 3.155922 5.126508 179 V 4.018629 10.853854 180 V 4.174554 10.154299 181 V 4.213985 10.609839 182 V 4.268061 10.215081 183 V 4.274139 10.388631 184 V 4.414576 10.638157 185 V 4.428034 10.558988 186 V 4.560079 10.554881 187 V 4.564668 10.637043 188 V 4.712800 11.132520 189 V 5.031555 12.107931 Total kinetic energy from orbitals= 4.960157402133D+02 Exact polarizability: 96.226 0.000 87.400 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.570 -10.746 -0.001 114.203 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 --- -9.1125 -1.7655 -0.0009 -0.0007 -0.0003 6.7279 Low frequencies --- 109.3373 159.8168 236.6365 Diagonal vibrational polarizability: 12.0847094 3.4693965 9.7820715 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 -- 109.3354 159.8147 236.6358 Red. masses -- 5.2680 2.3092 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0518 7.8236 4.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3926 349.9568 366.8689 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3639 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2805 489.1222 584.4394 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9195 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1091 638.8539 717.0296 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3726 4.0473 37.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9922 793.4595 797.3708 Red. masses -- 9.8935 5.1446 3.9112 Frc consts -- 3.2265 1.9083 1.4652 IR Inten -- 0.2184 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 -0.01 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7667 835.2446 870.3118 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4234 4.5316 7.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4078 962.5284 964.1258 Red. masses -- 2.2598 2.4479 1.3995 Frc consts -- 1.2077 1.3362 0.7665 IR Inten -- 14.9757 0.2374 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5841 999.4928 1025.1712 Red. masses -- 2.7313 4.8967 4.5448 Frc consts -- 1.5695 2.8821 2.8142 IR Inten -- 37.0481 16.5957 10.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8038 1052.1556 1066.6565 Red. masses -- 2.4746 2.1469 3.1899 Frc consts -- 1.5462 1.4003 2.1383 IR Inten -- 8.0641 1.0831 11.8166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5873 1117.4963 1138.1441 Red. masses -- 2.8445 2.7897 2.1732 Frc consts -- 2.0006 2.0526 1.6586 IR Inten -- 24.3457 12.5942 130.3747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0819 1169.3511 1191.2125 Red. masses -- 1.2969 1.0812 2.0005 Frc consts -- 1.0195 0.8711 1.6725 IR Inten -- 26.4739 8.3671 110.8970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3843 1219.2707 1268.6825 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3813 0.0096 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1727 1303.4499 1326.1205 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0136 0.5973 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2063 1348.1806 1372.8811 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6323 1394.4726 1397.2965 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2723 0.2832 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5417 1458.0846 1523.1329 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5753 9.2596 1.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9168 1590.5855 1688.6072 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4814 4.9274 1.0687 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 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.05 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.05 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4098 3066.3913 3068.3137 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0789 IR Inten -- 101.8071 16.5003 90.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.5147 3076.0721 3087.1112 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1028 IR Inten -- 1.7464 33.7267 74.9801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.02 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8769 3099.6145 3100.3927 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2365 0.1994 5.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0266 3183.2189 3205.5096 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4814 6.6695 IR Inten -- 41.4630 8.3748 31.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.216961528.160191667.68261 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01149 1.18099 1.08219 Zero-point vibrational energy 525835.6 (Joules/Mol) 125.67773 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.31 229.94 340.47 360.26 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.30 1384.86 1387.16 1420.91 1438.05 1474.99 1481.66 1513.82 1534.68 1571.99 1607.83 1637.53 1661.90 1682.43 1713.89 1738.59 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.40 2029.45 2097.86 2191.45 2217.03 2288.49 2429.53 4291.02 4411.85 4414.61 4422.10 4425.78 4441.66 4454.27 4459.65 4460.77 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.600 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.552 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.847079D-77 -77.072076 -177.465013 Total V=0 0.112262D+16 15.050233 34.654443 Vib (Bot) 0.212280D-90 -90.673092 -208.782509 Vib (Bot) 1 0.187351D+01 0.272655 0.627812 Vib (Bot) 2 0.126507D+01 0.102115 0.235129 Vib (Bot) 3 0.829882D+00 -0.080984 -0.186472 Vib (Bot) 4 0.779318D+00 -0.108285 -0.249336 Vib (Bot) 5 0.527222D+00 -0.278007 -0.640134 Vib (Bot) 6 0.497309D+00 -0.303374 -0.698545 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799547 Vib (Bot) 8 0.339246D+00 -0.469485 -1.081029 Vib (Bot) 9 0.259572D+00 -0.585742 -1.348721 Vib (V=0) 0.281331D+02 1.449218 3.336947 Vib (V=0) 1 0.243908D+01 0.387226 0.891620 Vib (V=0) 2 0.186030D+01 0.269582 0.620736 Vib (V=0) 3 0.146887D+01 0.166982 0.384491 Vib (V=0) 4 0.142592D+01 0.154097 0.354820 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081061 0.186651 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110423D+01 0.043058 0.099144 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069883 -0.000046621 0.000037781 2 6 -0.000071873 0.000032877 -0.000026695 3 6 -0.000071532 -0.000032361 -0.000027522 4 6 0.000069378 0.000046707 0.000039091 5 1 0.000000582 -0.000008623 -0.000004312 6 1 0.000000742 0.000008643 -0.000004601 7 6 0.000054791 -0.000088556 -0.000020052 8 1 0.000019123 0.000013880 0.000027139 9 6 0.000054567 0.000088068 -0.000020877 10 1 0.000019444 -0.000014455 0.000026799 11 1 0.000000209 -0.000013090 0.000003896 12 1 0.000000289 0.000013056 0.000003737 13 6 -0.000002330 -0.000059552 0.000022631 14 1 -0.000043088 0.000008577 -0.000010253 15 1 0.000010155 0.000010684 0.000020168 16 6 -0.000002582 0.000059683 0.000021738 17 1 -0.000042910 -0.000008714 -0.000009801 18 1 0.000010233 -0.000010844 0.000020303 19 8 -0.000075714 0.000089345 -0.000079955 20 8 -0.000074584 -0.000087517 -0.000081704 21 6 0.000227007 -0.000001249 0.000204764 22 1 -0.000058962 0.000000441 -0.000115298 23 1 -0.000092829 -0.000000380 -0.000026976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227007 RMS 0.000057667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109001 RMS 0.000024651 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 --- 0.00335 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32073 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 70.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046454 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R14 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R15 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69873 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R25 2.07299 -0.00008 0.00000 -0.00036 -0.00036 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89968 0.00004 0.00000 0.00027 0.00027 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98787 0.00001 0.00000 0.00038 0.00038 1.98825 A22 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A23 1.86949 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A24 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A25 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.91031 0.00001 0.00000 -0.00001 -0.00001 1.91030 A27 1.98790 0.00001 0.00000 0.00036 0.00036 1.98825 A28 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A29 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A30 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A31 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A44 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A45 1.89051 0.00000 0.00000 -0.00024 -0.00024 1.89027 A46 1.92854 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A47 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A48 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A49 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -1.02904 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D2 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D4 2.12765 -0.00002 0.00000 -0.00041 -0.00041 2.12724 D5 0.02377 0.00000 0.00000 -0.00029 -0.00029 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D9 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.17199 0.00001 0.00000 0.00032 0.00032 -1.17167 D12 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D13 3.01928 0.00002 0.00000 0.00030 0.00030 3.01958 D14 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D15 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D16 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D17 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D18 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D19 0.99111 0.00002 0.00000 0.00024 0.00024 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08731 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D22 1.16423 0.00000 0.00000 0.00015 0.00015 1.16438 D23 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D24 -1.07840 -0.00001 0.00000 -0.00022 -0.00022 -1.07862 D25 -3.11004 0.00001 0.00000 0.00016 0.00016 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D28 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D29 1.02905 0.00002 0.00000 0.00023 0.00023 1.02928 D30 -2.12765 0.00002 0.00000 0.00041 0.00041 -2.12724 D31 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D32 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D34 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97522 0.00000 0.00000 -0.00012 -0.00012 -0.97534 D36 1.17195 -0.00001 0.00000 -0.00028 -0.00028 1.17167 D37 -3.01933 -0.00002 0.00000 -0.00026 -0.00026 -3.01958 D38 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D39 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D40 1.12868 -0.00001 0.00000 -0.00021 -0.00021 1.12847 D41 1.05296 -0.00001 0.00000 -0.00006 -0.00006 1.05290 D42 -3.08305 -0.00001 0.00000 -0.00022 -0.00022 -3.08327 D43 -0.99115 -0.00002 0.00000 -0.00020 -0.00020 -0.99134 D44 3.08731 0.00001 0.00000 0.00023 0.00023 3.08754 D45 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07841 0.00001 0.00000 0.00021 0.00021 1.07862 D48 3.11004 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D49 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D50 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -2.12161 0.00000 0.00000 0.00012 0.00012 -2.12149 D55 2.14039 0.00001 0.00000 0.00033 0.00033 2.14072 D56 2.12167 0.00000 0.00000 -0.00018 -0.00018 2.12149 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.02115 0.00001 0.00000 0.00018 0.00018 -2.02097 D59 -2.14032 -0.00001 0.00000 -0.00040 -0.00040 -2.14072 D60 2.02123 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 -1.89033 0.00001 0.00000 0.00115 0.00115 -1.88918 D63 2.27805 0.00000 0.00000 0.00106 0.00106 2.27911 D64 0.19981 0.00000 0.00000 0.00120 0.00120 0.20101 D65 1.89026 -0.00001 0.00000 -0.00108 -0.00108 1.88918 D66 -0.19988 0.00000 0.00000 -0.00112 -0.00112 -0.20101 D67 -2.27813 0.00000 0.00000 -0.00099 -0.00099 -2.27911 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D70 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D71 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D75 -2.07756 0.00001 0.00000 0.00015 0.00015 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33379 -0.00001 0.00000 0.00191 0.00191 0.33570 D78 -1.78097 0.00004 0.00000 0.00235 0.00235 -1.77862 D79 2.40355 -0.00002 0.00000 0.00149 0.00149 2.40504 D80 -0.33376 0.00001 0.00000 -0.00194 -0.00194 -0.33570 D81 1.78101 -0.00004 0.00000 -0.00239 -0.00239 1.77862 D82 -2.40351 0.00002 0.00000 -0.00153 -0.00153 -2.40504 Item Value Threshold Converged? 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125,-0.00020476,0.00005896,-0.00000044,0.00011530,0.00009283,0.0000003 8,0.00002698|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 46 minutes 10.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 16:36:53 2018.