Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4816. 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 21-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO p roduct\exo product B3LYP opt ex 2 jjr 115.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- exo product B3LYP opt ex 2 jjr 115 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02113 -0.6716 -0.65877 C -0.79282 -1.30239 -0.0288 C -0.79319 1.30229 -0.0304 C -2.02126 0.67036 -0.6597 C 0.41785 -0.77906 -0.85036 H 0.45575 -1.23193 -1.85966 C 0.41779 0.77834 -0.85101 H 0.45633 1.23027 -1.86067 H -0.81899 2.40907 -0.04211 H -0.81822 -2.40919 -0.03916 C -0.69403 0.77294 1.42379 H 0.22437 1.16817 1.89374 H -1.541 1.16024 2.01593 C -0.69374 -0.77125 1.42471 H 0.22479 -1.16558 1.89514 H -1.54054 -1.15813 2.01738 O 1.67528 1.15772 -0.25145 O 1.67573 -1.15774 -0.25139 C 2.29461 0.00013 0.33684 H 2.11854 0.00027 1.42173 H 3.34978 0.00029 0.02812 H -2.8015 -1.30923 -1.04197 H -2.80179 1.30731 -1.0437 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(1,22) 1.0781 estimate D2E/DX2 ! ! R4 R(2,5) 1.5539 estimate D2E/DX2 ! ! R5 R(2,10) 1.1071 estimate D2E/DX2 ! ! R6 R(2,14) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,7) 1.5538 estimate D2E/DX2 ! ! R9 R(3,9) 1.1071 estimate D2E/DX2 ! ! R10 R(3,11) 1.5507 estimate D2E/DX2 ! ! R11 R(4,23) 1.0781 estimate D2E/DX2 ! ! R12 R(5,6) 1.1069 estimate D2E/DX2 ! ! R13 R(5,7) 1.5574 estimate D2E/DX2 ! ! R14 R(5,18) 1.4438 estimate D2E/DX2 ! ! R15 R(7,8) 1.1069 estimate D2E/DX2 ! ! R16 R(7,17) 1.4438 estimate D2E/DX2 ! ! R17 R(11,12) 1.1048 estimate D2E/DX2 ! ! R18 R(11,13) 1.1036 estimate D2E/DX2 ! ! R19 R(11,14) 1.5442 estimate D2E/DX2 ! ! R20 R(14,15) 1.1048 estimate D2E/DX2 ! ! R21 R(14,16) 1.1036 estimate D2E/DX2 ! ! R22 R(17,19) 1.4386 estimate D2E/DX2 ! ! R23 R(18,19) 1.4386 estimate D2E/DX2 ! ! R24 R(19,20) 1.0991 estimate D2E/DX2 ! ! R25 R(19,21) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5809 estimate D2E/DX2 ! ! A2 A(2,1,22) 119.1771 estimate D2E/DX2 ! ! A3 A(4,1,22) 126.2352 estimate D2E/DX2 ! ! A4 A(1,2,5) 105.7311 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.1436 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.3628 estimate D2E/DX2 ! ! A7 A(5,2,10) 110.4633 estimate D2E/DX2 ! ! A8 A(5,2,14) 109.2957 estimate D2E/DX2 ! ! A9 A(10,2,14) 110.6495 estimate D2E/DX2 ! ! A10 A(4,3,7) 105.7378 estimate D2E/DX2 ! ! A11 A(4,3,9) 113.1406 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.3638 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.4662 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.2874 estimate D2E/DX2 ! ! A15 A(9,3,11) 110.6501 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5821 estimate D2E/DX2 ! ! A17 A(1,4,23) 126.2353 estimate D2E/DX2 ! ! A18 A(3,4,23) 119.1756 estimate D2E/DX2 ! ! A19 A(2,5,6) 111.7763 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.6927 estimate D2E/DX2 ! ! A21 A(2,5,18) 111.7857 estimate D2E/DX2 ! ! A22 A(6,5,7) 114.1265 estimate D2E/DX2 ! ! A23 A(6,5,18) 103.9546 estimate D2E/DX2 ! ! A24 A(7,5,18) 105.2181 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.6945 estimate D2E/DX2 ! ! A26 A(3,7,8) 111.7902 estimate D2E/DX2 ! ! A27 A(3,7,17) 111.7683 estimate D2E/DX2 ! ! A28 A(5,7,8) 114.1219 estimate D2E/DX2 ! ! A29 A(5,7,17) 105.2211 estimate D2E/DX2 ! ! A30 A(8,7,17) 103.9561 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.2649 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.5283 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.9945 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.5112 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.937 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.5338 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.9957 estimate D2E/DX2 ! ! A38 A(2,14,15) 109.2689 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.5275 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.9374 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.5321 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.5078 estimate D2E/DX2 ! ! A43 A(7,17,19) 109.4704 estimate D2E/DX2 ! ! A44 A(5,18,19) 109.4715 estimate D2E/DX2 ! ! A45 A(17,19,18) 107.1703 estimate D2E/DX2 ! ! A46 A(17,19,20) 109.5461 estimate D2E/DX2 ! ! A47 A(17,19,21) 107.3519 estimate D2E/DX2 ! ! A48 A(18,19,20) 109.5592 estimate D2E/DX2 ! ! A49 A(18,19,21) 107.3483 estimate D2E/DX2 ! ! A50 A(20,19,21) 115.5269 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -59.0735 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9025 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.5267 estimate D2E/DX2 ! ! D4 D(22,1,2,5) 121.813 estimate D2E/DX2 ! ! D5 D(22,1,2,10) 0.789 estimate D2E/DX2 ! ! D6 D(22,1,2,14) -121.5868 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0098 estimate D2E/DX2 ! ! D8 D(2,1,4,23) -179.0342 estimate D2E/DX2 ! ! D9 D(22,1,4,3) 179.0306 estimate D2E/DX2 ! ! D10 D(22,1,4,23) 0.0062 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -71.6563 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 55.9685 estimate D2E/DX2 ! ! D13 D(1,2,5,18) 172.2827 estimate D2E/DX2 ! ! D14 D(10,2,5,6) 51.0915 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 178.7163 estimate D2E/DX2 ! ! D16 D(10,2,5,18) -64.9695 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 173.0598 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -59.3154 estimate D2E/DX2 ! ! D19 D(14,2,5,18) 56.9989 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.7174 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -176.7261 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.9552 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 59.5152 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -62.4935 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -178.8122 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.6286 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.3627 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -56.956 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 59.081 estimate D2E/DX2 ! ! D30 D(7,3,4,23) -121.8202 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -179.8887 estimate D2E/DX2 ! ! D32 D(9,3,4,23) -0.7899 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.5135 estimate D2E/DX2 ! ! D34 D(11,3,4,23) 121.5853 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -55.9375 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 71.6932 estimate D2E/DX2 ! ! D37 D(4,3,7,17) -172.2462 estimate D2E/DX2 ! ! D38 D(9,3,7,5) -178.6874 estimate D2E/DX2 ! ! D39 D(9,3,7,8) -51.0567 estimate D2E/DX2 ! ! D40 D(9,3,7,17) 65.0039 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 59.3471 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -173.0222 estimate D2E/DX2 ! ! D43 D(11,3,7,17) -56.9616 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 176.7262 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.953 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7214 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 62.4893 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 178.8102 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -59.5155 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.3654 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 56.9554 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.6298 estimate D2E/DX2 ! ! D53 D(2,5,7,3) -0.0223 estimate D2E/DX2 ! ! D54 D(2,5,7,8) -126.341 estimate D2E/DX2 ! ! D55 D(2,5,7,17) 120.3495 estimate D2E/DX2 ! ! D56 D(6,5,7,3) 126.2799 estimate D2E/DX2 ! ! D57 D(6,5,7,8) -0.0388 estimate D2E/DX2 ! ! D58 D(6,5,7,17) -113.3483 estimate D2E/DX2 ! ! D59 D(18,5,7,3) -120.4121 estimate D2E/DX2 ! ! D60 D(18,5,7,8) 113.2693 estimate D2E/DX2 ! ! D61 D(18,5,7,17) -0.0403 estimate D2E/DX2 ! ! D62 D(2,5,18,19) -107.7111 estimate D2E/DX2 ! ! D63 D(6,5,18,19) 131.5596 estimate D2E/DX2 ! ! D64 D(7,5,18,19) 11.2889 estimate D2E/DX2 ! ! D65 D(3,7,17,19) 107.7726 estimate D2E/DX2 ! ! D66 D(5,7,17,19) -11.2222 estimate D2E/DX2 ! ! D67 D(8,7,17,19) -131.4897 estimate D2E/DX2 ! ! D68 D(3,11,14,2) -0.0049 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 121.0077 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -121.0768 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -121.0112 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0013 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.9168 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 121.0683 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.9192 estimate D2E/DX2 ! ! D76 D(13,11,14,16) -0.0037 estimate D2E/DX2 ! ! D77 D(7,17,19,18) 18.4836 estimate D2E/DX2 ! ! D78 D(7,17,19,20) -100.3013 estimate D2E/DX2 ! ! D79 D(7,17,19,21) 133.5402 estimate D2E/DX2 ! ! D80 D(5,18,19,17) -18.5121 estimate D2E/DX2 ! ! D81 D(5,18,19,20) 100.2642 estimate D2E/DX2 ! ! D82 D(5,18,19,21) -133.5711 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 -2.021134 -0.671601 -0.658770 2 6 0 -0.792823 -1.302389 -0.028797 3 6 0 -0.793193 1.302291 -0.030396 4 6 0 -2.021264 0.670364 -0.659699 5 6 0 0.417848 -0.779064 -0.850359 6 1 0 0.455745 -1.231932 -1.859659 7 6 0 0.417787 0.778343 -0.851012 8 1 0 0.456332 1.230271 -1.860669 9 1 0 -0.818986 2.409066 -0.042111 10 1 0 -0.818219 -2.409185 -0.039155 11 6 0 -0.694029 0.772941 1.423794 12 1 0 0.224372 1.168174 1.893735 13 1 0 -1.541000 1.160241 2.015932 14 6 0 -0.693738 -0.771248 1.424714 15 1 0 0.224793 -1.165580 1.895143 16 1 0 -1.540541 -1.158134 2.017379 17 8 0 1.675281 1.157719 -0.251445 18 8 0 1.675728 -1.157739 -0.251389 19 6 0 2.294614 0.000130 0.336838 20 1 0 2.118535 0.000272 1.421731 21 1 0 3.349783 0.000287 0.028122 22 1 0 -2.801498 -1.309230 -1.041968 23 1 0 -2.801792 1.307312 -1.043695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517731 0.000000 3 C 2.408099 2.604681 0.000000 4 C 1.341965 2.408082 1.517733 0.000000 5 C 2.448854 1.553885 2.543816 2.843670 0.000000 6 H 2.809099 2.217192 3.365759 3.345775 1.106893 7 C 2.843876 2.543828 1.553835 2.448924 1.557407 8 H 3.346568 3.366082 2.217295 2.809681 2.249363 9 H 3.363917 3.711571 1.107137 2.202265 3.513858 10 H 2.202300 1.107136 3.711571 3.363928 2.200729 11 C 2.860941 2.535109 1.550714 2.472452 2.969303 12 H 3.865534 3.291580 2.180758 3.436673 3.370344 13 H 3.277225 3.287131 2.183312 2.762179 3.976633 14 C 2.472411 1.550685 2.535113 2.861005 2.532122 15 H 3.436666 2.180781 3.291562 3.865576 2.779289 16 H 2.762147 2.183284 3.287188 3.277384 3.493265 17 O 4.144371 3.491882 2.482565 3.750817 2.385574 18 O 3.750877 2.482784 3.492300 4.144445 1.443753 19 C 4.479748 3.370833 3.371207 4.479855 2.353472 20 H 4.681534 3.503850 3.504581 4.681806 2.943144 21 H 5.456189 4.342970 4.343143 5.456212 3.158379 22 H 1.078137 2.249742 3.446246 2.161871 3.268330 23 H 2.161872 3.446232 2.249727 1.078137 3.841409 6 7 8 9 10 6 H 0.000000 7 C 2.249448 0.000000 8 H 2.462203 1.106857 0.000000 9 H 4.264421 2.200724 2.514587 0.000000 10 H 2.514586 3.513852 4.264743 4.818252 0.000000 11 C 4.015291 2.531977 3.510011 2.200317 3.504507 12 H 4.461167 2.779031 3.762075 2.525056 4.197685 13 H 4.972895 3.493145 4.361453 2.513247 4.181698 14 C 3.510078 2.969116 4.015281 3.504520 2.200283 15 H 3.762483 3.370082 4.460923 4.197681 2.525062 16 H 4.361425 3.976513 4.973051 4.181753 2.513207 17 O 3.127947 1.443848 2.020075 2.798403 4.357225 18 O 2.019999 2.385451 3.127187 4.357694 2.798380 19 C 3.118335 2.353526 3.117942 3.954881 3.954225 20 H 3.879525 2.943348 3.879429 4.071136 4.069913 21 H 3.668452 3.158298 3.667758 4.815162 4.814802 22 H 3.359200 3.841643 4.211032 4.330796 2.479704 23 H 4.210119 3.268428 3.359874 2.479627 4.330821 11 12 13 14 15 11 C 0.000000 12 H 1.104769 0.000000 13 H 1.103625 1.769614 0.000000 14 C 1.544189 2.196421 2.190443 0.000000 15 H 2.196422 2.333754 2.922680 1.104763 0.000000 16 H 2.190428 2.922655 2.318375 1.103634 1.769577 17 O 2.927133 2.589796 3.935158 3.484634 3.479867 18 O 3.485615 3.481072 4.567397 2.927980 2.590921 19 C 3.272720 2.841506 4.344784 3.272422 2.841013 20 H 2.916768 2.274783 3.884688 2.916184 2.273673 21 H 4.347104 3.822652 5.405242 4.346930 3.822378 22 H 3.854458 4.889966 4.127698 3.288860 4.219679 23 H 3.288878 4.219659 3.312483 3.854523 4.890008 16 17 18 19 20 16 H 0.000000 17 O 4.566426 0.000000 18 O 3.935949 2.315458 0.000000 19 C 4.344446 1.438632 1.438642 0.000000 20 H 3.884011 2.082229 2.082402 1.099089 0.000000 21 H 5.405030 2.054693 2.054656 1.099403 1.859601 22 H 3.312468 5.172264 4.549013 5.439291 5.656088 23 H 4.127875 4.549090 5.172273 5.439481 5.656527 21 22 23 21 H 0.000000 22 H 6.379513 0.000000 23 H 6.379575 2.616543 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 2.021134 0.671601 -0.658770 2 6 0 0.792823 1.302389 -0.028797 3 6 0 0.793193 -1.302291 -0.030396 4 6 0 2.021264 -0.670364 -0.659699 5 6 0 -0.417848 0.779064 -0.850359 6 1 0 -0.455745 1.231932 -1.859659 7 6 0 -0.417787 -0.778343 -0.851012 8 1 0 -0.456332 -1.230271 -1.860669 9 1 0 0.818986 -2.409066 -0.042111 10 1 0 0.818219 2.409185 -0.039155 11 6 0 0.694029 -0.772941 1.423794 12 1 0 -0.224372 -1.168174 1.893735 13 1 0 1.541000 -1.160241 2.015932 14 6 0 0.693738 0.771248 1.424714 15 1 0 -0.224793 1.165580 1.895143 16 1 0 1.540541 1.158134 2.017379 17 8 0 -1.675281 -1.157719 -0.251445 18 8 0 -1.675728 1.157739 -0.251389 19 6 0 -2.294614 -0.000130 0.336838 20 1 0 -2.118535 -0.000272 1.421731 21 1 0 -3.349783 -0.000287 0.028122 22 1 0 2.801498 1.309230 -1.041968 23 1 0 2.801792 -1.307312 -1.043695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948566 1.1847888 1.0821228 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 675.1259697208 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580166237 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -- -19.14764 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18544 -10.18461 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06638 -0.98002 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74033 -0.63810 -0.61419 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52511 -0.50802 -0.49502 -0.47926 Alpha occ. eigenvalues -- -0.44840 -0.43070 -0.42886 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32197 -0.30266 -0.30192 -0.26084 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01187 0.07739 0.09617 0.10962 0.12295 Alpha virt. eigenvalues -- 0.13057 0.13835 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19824 0.20077 0.21002 Alpha virt. eigenvalues -- 0.21294 0.22472 0.22573 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31420 0.34449 0.39524 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49994 0.51480 0.53131 Alpha virt. eigenvalues -- 0.54808 0.55662 0.56263 0.59281 0.59884 Alpha virt. eigenvalues -- 0.60436 0.62278 0.63955 0.64068 0.66152 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71031 0.71289 0.76818 Alpha virt. eigenvalues -- 0.79116 0.80533 0.80978 0.82926 0.83009 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85290 0.85980 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89807 0.91345 0.91366 0.93357 Alpha virt. eigenvalues -- 0.93762 0.94216 0.96162 1.03114 1.03661 Alpha virt. eigenvalues -- 1.07408 1.10329 1.11334 1.16170 1.17367 Alpha virt. eigenvalues -- 1.20406 1.22200 1.25959 1.30556 1.33188 Alpha virt. eigenvalues -- 1.37723 1.39367 1.48995 1.49421 1.53740 Alpha virt. eigenvalues -- 1.58197 1.58973 1.63599 1.64047 1.67747 Alpha virt. eigenvalues -- 1.69806 1.71820 1.73123 1.76149 1.77599 Alpha virt. eigenvalues -- 1.79274 1.82330 1.82689 1.86582 1.89708 Alpha virt. eigenvalues -- 1.92384 1.93214 1.96638 1.99090 2.00903 Alpha virt. eigenvalues -- 2.02536 2.04852 2.05061 2.07260 2.10156 Alpha virt. eigenvalues -- 2.11849 2.12474 2.18819 2.19874 2.20261 Alpha virt. eigenvalues -- 2.23601 2.25150 2.30636 2.35104 2.37166 Alpha virt. eigenvalues -- 2.38501 2.40623 2.42823 2.43782 2.44718 Alpha virt. eigenvalues -- 2.47299 2.53459 2.57486 2.60862 2.66163 Alpha virt. eigenvalues -- 2.66689 2.69712 2.69734 2.73114 2.77439 Alpha virt. eigenvalues -- 2.78636 2.82344 2.87196 2.89521 2.91330 Alpha virt. eigenvalues -- 2.99834 3.15193 3.99728 4.17098 4.18455 Alpha virt. eigenvalues -- 4.26444 4.28148 4.41676 4.42831 4.55716 Alpha virt. eigenvalues -- 4.56497 4.70939 5.02849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984019 0.342957 -0.049413 0.652735 -0.036263 0.001915 2 C 0.342957 5.068273 0.008549 -0.049395 0.344419 -0.057188 3 C -0.049413 0.008549 5.068142 0.343040 -0.046626 0.003152 4 C 0.652735 -0.049395 0.343040 4.983942 -0.016823 0.001159 5 C -0.036263 0.344419 -0.046626 -0.016823 4.901003 0.374900 6 H 0.001915 -0.057188 0.003152 0.001159 0.374900 0.607833 7 C -0.016829 -0.046632 0.344411 -0.036259 0.326118 -0.034062 8 H 0.001161 0.003155 -0.057160 0.001908 -0.034077 -0.005358 9 H 0.006468 -0.000038 0.369553 -0.033909 0.005105 -0.000130 10 H -0.033903 0.369551 -0.000038 0.006468 -0.035555 -0.004827 11 C -0.034159 -0.039865 0.345134 -0.027290 -0.024021 0.000034 12 H 0.000926 0.001513 -0.033147 0.005231 0.002702 -0.000033 13 H 0.002036 0.001718 -0.030137 -0.004724 0.000180 0.000008 14 C -0.027275 0.345110 -0.039864 -0.034169 -0.024999 0.005562 15 H 0.005232 -0.033153 0.001513 0.000926 -0.010002 0.000239 16 H -0.004733 -0.030126 0.001719 0.002036 0.004388 -0.000132 17 O 0.000858 -0.001109 -0.046726 0.002646 -0.031235 0.002537 18 O 0.002647 -0.046705 -0.001096 0.000857 0.219260 -0.044332 19 C -0.000136 0.000722 0.000736 -0.000137 -0.053677 0.005787 20 H -0.000114 0.002597 0.002593 -0.000114 0.002384 -0.000562 21 H 0.000015 -0.000398 -0.000398 0.000015 0.002745 0.000196 22 H 0.367397 -0.044069 0.005333 -0.047098 0.002528 0.000257 23 H -0.047101 0.005334 -0.044069 0.367396 -0.000006 0.000006 7 8 9 10 11 12 1 C -0.016829 0.001161 0.006468 -0.033903 -0.034159 0.000926 2 C -0.046632 0.003155 -0.000038 0.369551 -0.039865 0.001513 3 C 0.344411 -0.057160 0.369553 -0.000038 0.345134 -0.033147 4 C -0.036259 0.001908 -0.033909 0.006468 -0.027290 0.005231 5 C 0.326118 -0.034077 0.005105 -0.035555 -0.024021 0.002702 6 H -0.034062 -0.005358 -0.000130 -0.004827 0.000034 -0.000033 7 C 4.901120 0.374894 -0.035550 0.005106 -0.025012 -0.010011 8 H 0.374894 0.607833 -0.004830 -0.000130 0.005561 0.000240 9 H -0.035550 -0.004830 0.608525 0.000001 -0.040300 -0.001192 10 H 0.005106 -0.000130 0.000001 0.608525 0.005118 -0.000133 11 C -0.025012 0.005561 -0.040300 0.005118 5.092626 0.360276 12 H -0.010011 0.000240 -0.001192 -0.000133 0.360276 0.592670 13 H 0.004389 -0.000132 -0.002429 -0.000147 0.368140 -0.035501 14 C -0.024023 0.000034 0.005118 -0.040306 0.356025 -0.034265 15 H 0.002702 -0.000033 -0.000133 -0.001192 -0.034276 -0.010886 16 H 0.000179 0.000008 -0.000147 -0.002430 -0.031225 0.004335 17 O 0.219234 -0.044331 0.000920 -0.000068 -0.002135 0.010288 18 O -0.031261 0.002535 -0.000068 0.000922 0.000936 -0.000404 19 C -0.053691 0.005783 -0.000360 -0.000360 0.000530 -0.000875 20 H 0.002401 -0.000562 0.000075 0.000075 -0.000999 0.000133 21 H 0.002736 0.000197 -0.000002 -0.000002 0.000144 0.000142 22 H -0.000007 0.000006 -0.000115 -0.006162 -0.000178 0.000021 23 H 0.002531 0.000255 -0.006162 -0.000115 0.003722 -0.000204 13 14 15 16 17 18 1 C 0.002036 -0.027275 0.005232 -0.004733 0.000858 0.002647 2 C 0.001718 0.345110 -0.033153 -0.030126 -0.001109 -0.046705 3 C -0.030137 -0.039864 0.001513 0.001719 -0.046726 -0.001096 4 C -0.004724 -0.034169 0.000926 0.002036 0.002646 0.000857 5 C 0.000180 -0.024999 -0.010002 0.004388 -0.031235 0.219260 6 H 0.000008 0.005562 0.000239 -0.000132 0.002537 -0.044332 7 C 0.004389 -0.024023 0.002702 0.000179 0.219234 -0.031261 8 H -0.000132 0.000034 -0.000033 0.000008 -0.044331 0.002535 9 H -0.002429 0.005118 -0.000133 -0.000147 0.000920 -0.000068 10 H -0.000147 -0.040306 -0.001192 -0.002430 -0.000068 0.000922 11 C 0.368140 0.356025 -0.034276 -0.031225 -0.002135 0.000936 12 H -0.035501 -0.034265 -0.010886 0.004335 0.010288 -0.000404 13 H 0.593597 -0.031224 0.004335 -0.011337 0.000184 -0.000018 14 C -0.031224 5.092625 0.360277 0.368147 0.000943 -0.002118 15 H 0.004335 0.360277 0.592741 -0.035509 -0.000407 0.010262 16 H -0.011337 0.368147 -0.035509 0.593589 -0.000019 0.000183 17 O 0.000184 0.000943 -0.000407 -0.000019 8.286446 -0.046069 18 O -0.000018 -0.002118 0.010262 0.000183 -0.046069 8.286324 19 C 0.000028 0.000535 -0.000873 0.000028 0.254723 0.254762 20 H 0.000003 -0.001003 0.000134 0.000004 -0.052599 -0.052568 21 H -0.000002 0.000144 0.000142 -0.000002 -0.034328 -0.034331 22 H -0.000009 0.003724 -0.000204 0.000542 0.000003 -0.000059 23 H 0.000542 -0.000178 0.000021 -0.000009 -0.000059 0.000003 19 20 21 22 23 1 C -0.000136 -0.000114 0.000015 0.367397 -0.047101 2 C 0.000722 0.002597 -0.000398 -0.044069 0.005334 3 C 0.000736 0.002593 -0.000398 0.005333 -0.044069 4 C -0.000137 -0.000114 0.000015 -0.047098 0.367396 5 C -0.053677 0.002384 0.002745 0.002528 -0.000006 6 H 0.005787 -0.000562 0.000196 0.000257 0.000006 7 C -0.053691 0.002401 0.002736 -0.000007 0.002531 8 H 0.005783 -0.000562 0.000197 0.000006 0.000255 9 H -0.000360 0.000075 -0.000002 -0.000115 -0.006162 10 H -0.000360 0.000075 -0.000002 -0.006162 -0.000115 11 C 0.000530 -0.000999 0.000144 -0.000178 0.003722 12 H -0.000875 0.000133 0.000142 0.000021 -0.000204 13 H 0.000028 0.000003 -0.000002 -0.000009 0.000542 14 C 0.000535 -0.001003 0.000144 0.003724 -0.000178 15 H -0.000873 0.000134 0.000142 -0.000204 0.000021 16 H 0.000028 0.000004 -0.000002 0.000542 -0.000009 17 O 0.254723 -0.052599 -0.034328 0.000003 -0.000059 18 O 0.254762 -0.052568 -0.034331 -0.000059 0.000003 19 C 4.661047 0.347635 0.371799 0.000001 0.000001 20 H 0.347635 0.684241 -0.062518 0.000001 0.000001 21 H 0.371799 -0.062518 0.604515 0.000000 0.000000 22 H 0.000001 0.000001 0.000000 0.592865 -0.006089 23 H 0.000001 0.000001 0.000000 -0.006089 0.592868 Mulliken charges: 1 1 C -0.118440 2 C -0.145218 3 C -0.145202 4 C -0.118442 5 C 0.127553 6 H 0.143040 7 C 0.127517 8 H 0.143044 9 H 0.129602 10 H 0.129603 11 C -0.278787 12 H 0.148176 13 H 0.140502 14 C -0.278817 15 H 0.148143 16 H 0.140511 17 O -0.519699 18 O -0.519662 19 C 0.205993 20 H 0.128764 21 H 0.149193 22 H 0.131313 23 H 0.131313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012872 2 C -0.015615 3 C -0.015600 4 C 0.012871 5 C 0.270594 7 C 0.270562 11 C 0.009891 14 C 0.009837 17 O -0.519699 18 O -0.519662 19 C 0.483949 Electronic spatial extent (au): = 1324.7148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3633 Y= 0.0003 Z= 0.1196 Tot= 1.3685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5412 YY= -66.7332 ZZ= -63.3262 XY= 0.0014 XZ= -2.0306 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3257 YY= -1.8664 ZZ= 1.5406 XY= 0.0014 XZ= -2.0306 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2926 YYY= 0.0062 ZZZ= -2.6956 XYY= 9.5753 XXY= -0.0055 XXZ= 1.7983 XZZ= -6.5551 YZZ= -0.0027 YYZ= -2.7116 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7885 YYYY= -450.9088 ZZZZ= -383.5412 XXXY= 0.0184 XXXZ= -15.5800 YYYX= 0.0057 YYYZ= 0.0016 ZZZX= 8.5356 ZZZY= 0.0061 XXYY= -233.9842 XXZZ= -209.4203 YYZZ= -136.5693 XXYZ= 0.0044 YYXZ= -4.0899 ZZXY= -0.0055 N-N= 6.751259697208D+02 E-N=-2.515416520703D+03 KE= 4.958034071117D+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 0.004564731 0.001223956 0.002557017 2 6 -0.002684015 -0.001834287 -0.004864349 3 6 -0.002696452 0.001829205 -0.004862591 4 6 0.004555657 -0.001220305 0.002576352 5 6 0.012758732 -0.007555479 0.002773437 6 1 -0.006827802 0.006297213 0.006290657 7 6 0.012785892 0.007564371 0.002793719 8 1 -0.006840932 -0.006273160 0.006274512 9 1 0.000231251 -0.008648686 -0.001013061 10 1 0.000224300 0.008646199 -0.001027180 11 6 0.003360621 0.007532592 0.007594203 12 1 -0.005261649 -0.001214536 -0.002949268 13 1 0.004003417 -0.000771784 -0.004272433 14 6 0.003353829 -0.007513643 0.007615302 15 1 -0.005255674 0.001205439 -0.002949877 16 1 0.004006762 0.000767638 -0.004275154 17 8 0.003192275 -0.013112617 0.004456430 18 8 0.003215465 0.013098217 0.004504262 19 6 -0.018860077 0.000000717 -0.023617742 20 1 0.007494409 -0.000010722 -0.000003641 21 1 -0.001366917 -0.000002962 0.009502485 22 1 -0.006976860 0.000374498 -0.003551184 23 1 -0.006976964 -0.000381863 -0.003551895 ------------------------------------------------------------------- Cartesian Forces: Max 0.023617742 RMS 0.006562007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013129843 RMS 0.003041916 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 0.01258 0.01617 Eigenvalues --- 0.01887 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05500 0.06858 0.07170 Eigenvalues --- 0.07700 0.07766 0.07850 0.07851 0.08373 Eigenvalues --- 0.08433 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11509 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16293 0.18920 0.20783 0.23750 0.24143 Eigenvalues --- 0.25430 0.25786 0.27138 0.27713 0.27808 Eigenvalues --- 0.29935 0.32905 0.32905 0.32931 0.32935 Eigenvalues --- 0.33160 0.33161 0.33283 0.33284 0.33748 Eigenvalues --- 0.33783 0.36132 0.36220 0.36220 0.36256 Eigenvalues --- 0.39149 0.39349 0.50957 RFO step: Lambda=-7.83821084D-03 EMin= 3.62599527D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377529 RMS(Int)= 0.00060748 Iteration 2 RMS(Cart)= 0.00054687 RMS(Int)= 0.00029742 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86810 0.00119 0.00000 0.00199 0.00195 2.87004 R2 2.53595 -0.00443 0.00000 -0.01004 -0.01015 2.52580 R3 2.03738 0.00609 0.00000 0.01646 0.01646 2.05384 R4 2.93642 -0.00197 0.00000 -0.00716 -0.00704 2.92937 R5 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R6 2.93037 -0.00016 0.00000 0.00122 0.00115 2.93151 R7 2.86810 0.00119 0.00000 0.00200 0.00195 2.87005 R8 2.93632 -0.00195 0.00000 -0.00710 -0.00698 2.92934 R9 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R10 2.93042 -0.00017 0.00000 0.00119 0.00111 2.93154 R11 2.03738 0.00609 0.00000 0.01646 0.01646 2.05384 R12 2.09172 -0.00855 0.00000 -0.02535 -0.02535 2.06638 R13 2.94307 -0.00459 0.00000 -0.01525 -0.01508 2.92799 R14 2.72830 -0.00481 0.00000 -0.01175 -0.01180 2.71650 R15 2.09166 -0.00852 0.00000 -0.02528 -0.02528 2.06638 R16 2.72848 -0.00484 0.00000 -0.01183 -0.01188 2.71660 R17 2.08771 -0.00606 0.00000 -0.01786 -0.01786 2.06985 R18 2.08555 -0.00564 0.00000 -0.01654 -0.01654 2.06901 R19 2.91809 0.00362 0.00000 0.01763 0.01739 2.93549 R20 2.08770 -0.00605 0.00000 -0.01784 -0.01784 2.06986 R21 2.08557 -0.00564 0.00000 -0.01656 -0.01656 2.06901 R22 2.71862 -0.01311 0.00000 -0.03326 -0.03312 2.68550 R23 2.71864 -0.01313 0.00000 -0.03331 -0.03318 2.68546 R24 2.07698 -0.00121 0.00000 -0.00349 -0.00349 2.07349 R25 2.07757 -0.00398 0.00000 -0.01152 -0.01152 2.06605 A1 1.99981 -0.00018 0.00000 -0.00583 -0.00589 1.99393 A2 2.08003 0.00511 0.00000 0.03288 0.03290 2.11294 A3 2.20322 -0.00492 0.00000 -0.02697 -0.02695 2.17627 A4 1.84536 0.00092 0.00000 0.01533 0.01535 1.86071 A5 1.97473 -0.00102 0.00000 -0.01276 -0.01273 1.96200 A6 1.87384 0.00149 0.00000 0.01250 0.01253 1.88637 A7 1.92795 -0.00021 0.00000 -0.01021 -0.01024 1.91770 A8 1.90757 -0.00103 0.00000 -0.00739 -0.00741 1.90016 A9 1.93120 -0.00010 0.00000 0.00339 0.00328 1.93448 A10 1.84547 0.00092 0.00000 0.01533 0.01535 1.86082 A11 1.97468 -0.00102 0.00000 -0.01273 -0.01270 1.96197 A12 1.87385 0.00149 0.00000 0.01247 0.01250 1.88636 A13 1.92800 -0.00021 0.00000 -0.01021 -0.01024 1.91775 A14 1.90743 -0.00103 0.00000 -0.00736 -0.00738 1.90005 A15 1.93121 -0.00010 0.00000 0.00337 0.00326 1.93446 A16 1.99984 -0.00018 0.00000 -0.00583 -0.00589 1.99395 A17 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A18 2.08001 0.00512 0.00000 0.03289 0.03291 2.11292 A19 1.95086 -0.00290 0.00000 -0.03694 -0.03835 1.91251 A20 1.91450 0.00028 0.00000 -0.00338 -0.00353 1.91097 A21 1.95103 0.00335 0.00000 0.03590 0.03580 1.98683 A22 1.99188 -0.00100 0.00000 -0.03067 -0.03180 1.96008 A23 1.81435 0.00222 0.00000 0.04236 0.04303 1.85738 A24 1.83640 -0.00157 0.00000 -0.00048 -0.00064 1.83576 A25 1.91453 0.00027 0.00000 -0.00340 -0.00354 1.91099 A26 1.95111 -0.00290 0.00000 -0.03699 -0.03840 1.91270 A27 1.95073 0.00336 0.00000 0.03599 0.03589 1.98662 A28 1.99180 -0.00099 0.00000 -0.03059 -0.03173 1.96008 A29 1.83646 -0.00158 0.00000 -0.00056 -0.00073 1.83573 A30 1.81438 0.00222 0.00000 0.04236 0.04303 1.85741 A31 1.90703 0.00012 0.00000 -0.00078 -0.00072 1.90631 A32 1.91163 -0.00083 0.00000 -0.01316 -0.01313 1.89850 A33 1.91977 -0.00143 0.00000 -0.01039 -0.01041 1.90936 A34 1.85897 -0.00023 0.00000 0.00190 0.00177 1.86074 A35 1.93622 0.00125 0.00000 0.01243 0.01233 1.94855 A36 1.92918 0.00114 0.00000 0.01005 0.00998 1.93915 A37 1.91979 -0.00144 0.00000 -0.01040 -0.01041 1.90937 A38 1.90710 0.00012 0.00000 -0.00081 -0.00075 1.90635 A39 1.91162 -0.00082 0.00000 -0.01315 -0.01311 1.89850 A40 1.93622 0.00126 0.00000 0.01243 0.01233 1.94856 A41 1.92915 0.00114 0.00000 0.01008 0.01000 1.93915 A42 1.85891 -0.00023 0.00000 0.00190 0.00177 1.86068 A43 1.91062 -0.00020 0.00000 -0.00801 -0.00775 1.90287 A44 1.91064 -0.00021 0.00000 -0.00806 -0.00780 1.90284 A45 1.87047 0.00354 0.00000 0.01822 0.01796 1.88844 A46 1.91194 0.00109 0.00000 0.00980 0.00964 1.92158 A47 1.87364 0.00157 0.00000 0.02210 0.02141 1.89505 A48 1.91217 0.00107 0.00000 0.00964 0.00948 1.92165 A49 1.87358 0.00156 0.00000 0.02204 0.02135 1.89493 A50 2.01633 -0.00802 0.00000 -0.07532 -0.07525 1.94107 D1 -1.03103 0.00088 0.00000 0.00291 0.00268 -1.02835 D2 3.13989 0.00112 0.00000 0.01275 0.01264 -3.13066 D3 1.00403 0.00085 0.00000 0.00785 0.00793 1.01196 D4 2.12604 0.00019 0.00000 -0.00179 -0.00201 2.12402 D5 0.01377 0.00044 0.00000 0.00805 0.00795 0.02172 D6 -2.12209 0.00017 0.00000 0.00314 0.00324 -2.11885 D7 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D8 -3.12474 -0.00085 0.00000 -0.00579 -0.00558 -3.13031 D9 3.12467 0.00085 0.00000 0.00587 0.00565 3.13033 D10 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D11 -1.25064 0.00280 0.00000 0.07056 0.07007 -1.18057 D12 0.97684 -0.00051 0.00000 -0.00057 -0.00043 0.97641 D13 3.00690 -0.00027 0.00000 0.01817 0.01838 3.02528 D14 0.89171 0.00201 0.00000 0.05880 0.05824 0.94996 D15 3.11919 -0.00130 0.00000 -0.01233 -0.01225 3.10694 D16 -1.13393 -0.00105 0.00000 0.00641 0.00656 -1.12737 D17 3.02046 0.00107 0.00000 0.05158 0.05102 3.07149 D18 -1.03525 -0.00223 0.00000 -0.01955 -0.01947 -1.05472 D19 0.99482 -0.00199 0.00000 -0.00082 -0.00066 0.99416 D20 -0.95500 -0.00015 0.00000 -0.00558 -0.00572 -0.96071 D21 -3.08445 -0.00087 0.00000 -0.01383 -0.01387 -3.09832 D22 1.16859 -0.00019 0.00000 -0.00822 -0.00823 1.16036 D23 1.03874 0.00120 0.00000 0.01525 0.01517 1.05391 D24 -1.09072 0.00048 0.00000 0.00700 0.00702 -1.08370 D25 -3.12086 0.00116 0.00000 0.01261 0.01266 -3.10820 D26 -3.11766 0.00019 0.00000 -0.00019 -0.00034 -3.11800 D27 1.03607 -0.00053 0.00000 -0.00845 -0.00850 1.02758 D28 -0.99407 0.00015 0.00000 -0.00283 -0.00286 -0.99692 D29 1.03116 -0.00088 0.00000 -0.00309 -0.00285 1.02831 D30 -2.12616 -0.00020 0.00000 0.00179 0.00202 -2.12415 D31 -3.13965 -0.00113 0.00000 -0.01291 -0.01280 3.13073 D32 -0.01379 -0.00044 0.00000 -0.00803 -0.00793 -0.02172 D33 -1.00380 -0.00086 0.00000 -0.00804 -0.00813 -1.01193 D34 2.12206 -0.00017 0.00000 -0.00316 -0.00326 2.11880 D35 -0.97629 0.00051 0.00000 0.00045 0.00030 -0.97599 D36 1.25128 -0.00279 0.00000 -0.07066 -0.07016 1.18112 D37 -3.00626 0.00028 0.00000 -0.01823 -0.01844 -3.02471 D38 -3.11868 0.00129 0.00000 0.01217 0.01210 -3.10659 D39 -0.89111 -0.00201 0.00000 -0.05893 -0.05837 -0.94947 D40 1.13453 0.00106 0.00000 -0.00650 -0.00665 1.12788 D41 1.03580 0.00223 0.00000 0.01940 0.01932 1.05512 D42 -3.01981 -0.00107 0.00000 -0.05170 -0.05114 -3.07095 D43 -0.99417 0.00200 0.00000 0.00073 0.00058 -0.99359 D44 3.08445 0.00087 0.00000 0.01384 0.01387 3.09833 D45 -1.16855 0.00019 0.00000 0.00824 0.00825 -1.16030 D46 0.95507 0.00015 0.00000 0.00556 0.00570 0.96077 D47 1.09064 -0.00048 0.00000 -0.00698 -0.00700 1.08364 D48 3.12083 -0.00116 0.00000 -0.01258 -0.01263 3.10820 D49 -1.03874 -0.00120 0.00000 -0.01526 -0.01518 -1.05392 D50 -1.03612 0.00053 0.00000 0.00845 0.00850 -1.02762 D51 0.99406 -0.00014 0.00000 0.00286 0.00288 0.99694 D52 3.11768 -0.00019 0.00000 0.00017 0.00033 3.11800 D53 -0.00039 0.00000 0.00000 0.00011 0.00011 -0.00028 D54 -2.20507 0.00444 0.00000 0.07616 0.07583 -2.12924 D55 2.10050 0.00322 0.00000 0.04064 0.04048 2.14098 D56 2.20400 -0.00444 0.00000 -0.07591 -0.07558 2.12842 D57 -0.00068 0.00000 0.00000 0.00014 0.00014 -0.00053 D58 -1.97830 -0.00122 0.00000 -0.03538 -0.03520 -2.01351 D59 -2.10159 -0.00321 0.00000 -0.04037 -0.04021 -2.14180 D60 1.97692 0.00123 0.00000 0.03568 0.03551 2.01243 D61 -0.00070 0.00000 0.00000 0.00016 0.00016 -0.00054 D62 -1.87991 -0.00144 0.00000 -0.01823 -0.01830 -1.89821 D63 2.29615 -0.00109 0.00000 -0.01881 -0.01964 2.27651 D64 0.19703 -0.00028 0.00000 -0.00347 -0.00333 0.19370 D65 1.88099 0.00143 0.00000 0.01794 0.01800 1.89899 D66 -0.19586 0.00028 0.00000 0.00320 0.00306 -0.19280 D67 -2.29493 0.00108 0.00000 0.01849 0.01932 -2.27560 D68 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00005 D69 2.11198 0.00002 0.00000 0.00024 0.00016 2.11214 D70 -2.11319 0.00123 0.00000 0.01675 0.01679 -2.09640 D71 -2.11204 -0.00002 0.00000 -0.00020 -0.00013 -2.11217 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 2.05804 0.00122 0.00000 0.01651 0.01662 2.07466 D74 2.11304 -0.00123 0.00000 -0.01670 -0.01674 2.09630 D75 -2.05808 -0.00122 0.00000 -0.01650 -0.01662 -2.07470 D76 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D77 0.32260 0.00048 0.00000 -0.00136 -0.00118 0.32142 D78 -1.75059 -0.00343 0.00000 -0.02871 -0.02883 -1.77942 D79 2.33072 0.00478 0.00000 0.04379 0.04422 2.37494 D80 -0.32310 -0.00048 0.00000 0.00149 0.00131 -0.32179 D81 1.74994 0.00344 0.00000 0.02894 0.02906 1.77900 D82 -2.33126 -0.00478 0.00000 -0.04370 -0.04414 -2.37539 Item Value Threshold Converged? Maximum Force 0.013130 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.132403 0.001800 NO RMS Displacement 0.023817 0.001200 NO Predicted change in Energy=-4.222741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021855 -0.668907 -0.665016 2 6 0 -0.793647 -1.291985 -0.024768 3 6 0 -0.794009 1.291896 -0.026323 4 6 0 -2.022027 0.667687 -0.665840 5 6 0 0.431718 -0.775061 -0.821172 6 1 0 0.413261 -1.190536 -1.832477 7 6 0 0.431623 0.774365 -0.821891 8 1 0 0.413652 1.188896 -1.833594 9 1 0 -0.820057 2.384828 -0.052874 10 1 0 -0.819337 -2.384957 -0.050017 11 6 0 -0.697652 0.777544 1.434052 12 1 0 0.207436 1.181960 1.899869 13 1 0 -1.545672 1.171986 2.003279 14 6 0 -0.697395 -0.775850 1.434973 15 1 0 0.207820 -1.179422 1.901286 16 1 0 -1.545255 -1.169896 2.004717 17 8 0 1.695901 1.151125 -0.250719 18 8 0 1.696297 -1.151163 -0.250361 19 6 0 2.312043 0.000161 0.310705 20 1 0 2.188600 0.000351 1.400981 21 1 0 3.369292 0.000215 0.032244 22 1 0 -2.818891 -1.287836 -1.068620 23 1 0 -2.819244 1.285909 -1.070170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518762 0.000000 3 C 2.400059 2.583882 0.000000 4 C 1.336594 2.400043 1.518765 0.000000 5 C 2.460828 1.550158 2.531107 2.850704 0.000000 6 H 2.750427 2.175944 3.298813 3.277905 1.093480 7 C 2.850824 2.531105 1.550142 2.460920 1.549426 8 H 3.278522 3.299120 2.176071 2.750971 2.209627 9 H 3.338314 3.677016 1.093565 2.183812 3.484555 10 H 2.183827 1.093566 3.677017 3.338314 2.179813 11 C 2.872598 2.533836 1.551302 2.485073 2.961772 12 H 3.869636 3.290410 2.173751 3.437710 3.359211 13 H 3.276498 3.278669 2.167639 2.757795 3.959620 14 C 2.485072 1.551291 2.533829 2.872606 2.522912 15 H 3.437728 2.173773 3.290402 3.869647 2.761415 16 H 2.757827 2.167632 3.278706 3.276568 3.471306 17 O 4.160032 3.495381 2.503961 3.772138 2.373556 18 O 3.772156 2.504106 3.495763 4.160141 1.437511 19 C 4.492478 3.380458 3.380788 4.492594 2.327603 20 H 4.737528 3.549181 3.549822 4.737770 2.936981 21 H 5.477076 4.359254 4.359466 5.477149 3.155743 22 H 1.086847 2.278433 3.441155 2.149719 3.300095 23 H 2.149718 3.441140 2.278427 1.086847 3.857247 6 7 8 9 10 6 H 0.000000 7 C 2.209629 0.000000 8 H 2.379433 1.093482 0.000000 9 H 4.179868 2.179835 2.474521 0.000000 10 H 2.474490 3.484538 4.180172 4.769787 0.000000 11 C 3.972113 2.522806 3.475877 2.193010 3.495524 12 H 4.427359 2.761226 3.739160 2.513133 4.192758 13 H 4.912429 3.471222 4.308228 2.495049 4.170784 14 C 3.475881 2.961635 3.972176 3.495514 2.193010 15 H 3.739427 3.359027 4.427259 4.192750 2.513155 16 H 4.308163 3.959534 4.912621 4.170810 2.495048 17 O 3.103305 1.437562 2.037420 2.809130 4.344028 18 O 2.037357 2.373543 3.102851 4.344453 2.809057 19 C 3.101026 2.327691 3.100805 3.953337 3.952778 20 H 3.876247 2.937214 3.876280 4.105051 4.103995 21 H 3.692315 3.155750 3.691899 4.821231 4.820832 22 H 3.322612 3.857381 4.143516 4.302969 2.497888 23 H 4.142823 3.300221 3.323229 2.497852 4.302976 11 12 13 14 15 11 C 0.000000 12 H 1.095318 0.000000 13 H 1.094871 1.756184 0.000000 14 C 1.553394 2.206324 2.199230 0.000000 15 H 2.206333 2.361383 2.935006 1.095323 0.000000 16 H 2.199230 2.934986 2.341882 1.094873 1.756150 17 O 2.950782 2.615628 3.948258 3.504662 3.503849 18 O 3.505446 3.504805 4.581079 2.951436 2.616476 19 C 3.305223 2.889890 4.372637 3.304980 2.889484 20 H 2.989243 2.360106 3.959833 2.988747 2.359165 21 H 4.371423 3.857704 5.423551 4.371255 3.857430 22 H 3.876702 4.906167 4.136227 3.321273 4.241824 23 H 3.321252 4.241784 3.328822 3.876703 4.906172 16 17 18 19 20 16 H 0.000000 17 O 4.580308 0.000000 18 O 3.948847 2.302288 0.000000 19 C 4.372352 1.421107 1.421086 0.000000 20 H 3.959249 2.072473 2.072505 1.097242 0.000000 21 H 5.423337 2.050585 2.050476 1.093305 1.807616 22 H 3.328883 5.196233 4.590768 5.466988 5.730037 23 H 4.136297 4.590883 5.196299 5.467181 5.730423 21 22 23 21 H 0.000000 22 H 6.415964 0.000000 23 H 6.416098 2.573745 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 2.027490 0.668905 -0.668117 2 6 0 0.799284 1.291986 -0.027869 3 6 0 0.799639 -1.291895 -0.029424 4 6 0 2.027659 -0.667689 -0.668942 5 6 0 -0.426082 0.775066 -0.824273 6 1 0 -0.407624 1.190541 -1.835578 7 6 0 -0.425991 -0.774360 -0.824992 8 1 0 -0.408022 -1.188892 -1.836695 9 1 0 0.825684 -2.384827 -0.055975 10 1 0 0.824977 2.384959 -0.053119 11 6 0 0.703284 -0.777543 1.430951 12 1 0 -0.201805 -1.181956 1.896768 13 1 0 1.551303 -1.171987 2.000178 14 6 0 0.703031 0.775851 1.431871 15 1 0 -0.202183 1.179426 1.898184 16 1 0 1.550892 1.169895 2.001616 17 8 0 -1.690270 -1.151116 -0.253820 18 8 0 -1.690660 1.151171 -0.253462 19 6 0 -2.306409 -0.000151 0.307603 20 1 0 -2.182966 -0.000341 1.397879 21 1 0 -3.363658 -0.000202 0.029143 22 1 0 2.824529 1.287832 -1.071721 23 1 0 2.824875 -1.285913 -1.073271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131562 1.1750190 1.0761344 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 675.8655071039 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product B3LYP opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000147 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501602 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.002330513 -0.003877043 0.000517191 2 6 -0.000828784 -0.000361870 -0.001061529 3 6 -0.000835832 0.000356858 -0.001058156 4 6 0.002330947 0.003878858 0.000510387 5 6 0.004563023 -0.002817911 0.001410262 6 1 -0.000655030 0.000480703 -0.000638827 7 6 0.004588493 0.002816837 0.001428033 8 1 -0.000663607 -0.000477433 -0.000637104 9 1 0.000145669 0.000326483 0.000211056 10 1 0.000142830 -0.000326192 0.000211512 11 6 -0.000477331 0.000841021 0.001473346 12 1 0.000182264 -0.000445872 -0.000575240 13 1 -0.000095189 -0.000525334 0.000122233 14 6 -0.000476585 -0.000839083 0.001479380 15 1 0.000182973 0.000445188 -0.000578158 16 1 -0.000095510 0.000526003 0.000120376 17 8 -0.002384595 -0.005054836 0.000426440 18 8 -0.002390475 0.005047810 0.000442598 19 6 -0.008409134 -0.000001537 -0.007965172 20 1 0.001886726 0.000001391 0.002514836 21 1 0.002140688 0.000006453 0.001961582 22 1 -0.000591442 0.000882706 -0.000157322 23 1 -0.000590613 -0.000883203 -0.000157725 ------------------------------------------------------------------- Cartesian Forces: Max 0.008409134 RMS 0.002203980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104940 RMS 0.000930681 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= -4.34D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6789D-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 0.01260 0.01607 Eigenvalues --- 0.01846 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07475 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08830 0.09163 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19020 0.20796 0.23705 0.24185 Eigenvalues --- 0.25244 0.25776 0.27133 0.27760 0.27795 Eigenvalues --- 0.29959 0.32050 0.32905 0.32920 0.32933 Eigenvalues --- 0.33109 0.33161 0.33248 0.33284 0.33749 Eigenvalues --- 0.34370 0.34999 0.36129 0.36220 0.36269 Eigenvalues --- 0.39349 0.39458 0.51664 RFO step: Lambda=-5.91112309D-04 EMin= 3.65441580D-03 Quartic linear search produced a step of 0.10685. Iteration 1 RMS(Cart)= 0.00885441 RMS(Int)= 0.00008958 Iteration 2 RMS(Cart)= 0.00007346 RMS(Int)= 0.00004045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004045 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 2.52580 0.00265 -0.00108 0.00540 0.00431 2.53011 R3 2.05384 -0.00001 0.00176 -0.00056 0.00120 2.05505 R4 2.92937 -0.00013 -0.00075 -0.00002 -0.00076 2.92861 R5 2.06654 0.00032 -0.00274 0.00189 -0.00085 2.06569 R6 2.93151 0.00116 0.00012 0.00438 0.00449 2.93600 R7 2.87005 -0.00170 0.00021 -0.00626 -0.00605 2.86400 R8 2.92934 -0.00013 -0.00075 -0.00002 -0.00075 2.92859 R9 2.06654 0.00032 -0.00274 0.00189 -0.00085 2.06569 R10 2.93154 0.00116 0.00012 0.00438 0.00449 2.93602 R11 2.05384 -0.00001 0.00176 -0.00056 0.00120 2.05505 R12 2.06638 0.00042 -0.00271 0.00222 -0.00049 2.06589 R13 2.92799 0.00059 -0.00161 0.00649 0.00487 2.93286 R14 2.71650 -0.00510 -0.00126 -0.01354 -0.01481 2.70169 R15 2.06638 0.00042 -0.00270 0.00222 -0.00048 2.06590 R16 2.71660 -0.00510 -0.00127 -0.01358 -0.01486 2.70173 R17 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R18 2.06901 -0.00005 -0.00177 0.00036 -0.00141 2.06760 R19 2.93549 0.00054 0.00186 0.00086 0.00268 2.93817 R20 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R21 2.06901 -0.00005 -0.00177 0.00036 -0.00141 2.06760 R22 2.68550 -0.00403 -0.00354 -0.01165 -0.01515 2.67035 R23 2.68546 -0.00402 -0.00354 -0.01162 -0.01512 2.67034 R24 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08070 R25 2.06605 0.00157 -0.00123 0.00551 0.00428 2.07033 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99626 A2 2.11294 0.00103 0.00352 0.00497 0.00848 2.12142 A3 2.17627 -0.00116 -0.00288 -0.00800 -0.01088 2.16538 A4 1.86071 -0.00064 0.00164 -0.00655 -0.00492 1.85579 A5 1.96200 0.00033 -0.00136 0.00447 0.00312 1.96512 A6 1.88637 0.00004 0.00134 -0.00066 0.00068 1.88704 A7 1.91770 0.00023 -0.00109 0.00240 0.00131 1.91901 A8 1.90016 0.00007 -0.00079 0.00010 -0.00069 1.89947 A9 1.93448 -0.00006 0.00035 -0.00012 0.00021 1.93469 A10 1.86082 -0.00064 0.00164 -0.00661 -0.00497 1.85585 A11 1.96197 0.00033 -0.00136 0.00449 0.00314 1.96511 A12 1.88636 0.00004 0.00134 -0.00065 0.00069 1.88704 A13 1.91775 0.00023 -0.00109 0.00237 0.00128 1.91904 A14 1.90005 0.00008 -0.00079 0.00014 -0.00064 1.89941 A15 1.93446 -0.00006 0.00035 -0.00011 0.00021 1.93468 A16 1.99395 0.00013 -0.00063 0.00296 0.00232 1.99627 A17 2.17626 -0.00116 -0.00288 -0.00800 -0.01088 2.16538 A18 2.11292 0.00103 0.00352 0.00498 0.00849 2.12141 A19 1.91251 0.00003 -0.00410 0.00259 -0.00167 1.91084 A20 1.91097 0.00026 -0.00038 0.00169 0.00130 1.91227 A21 1.98683 -0.00027 0.00382 -0.00713 -0.00331 1.98352 A22 1.96008 -0.00020 -0.00340 -0.00309 -0.00660 1.95348 A23 1.85738 0.00069 0.00460 0.00818 0.01287 1.87025 A24 1.83576 -0.00053 -0.00007 -0.00257 -0.00268 1.83308 A25 1.91099 0.00026 -0.00038 0.00168 0.00129 1.91228 A26 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A27 1.98662 -0.00027 0.00383 -0.00707 -0.00323 1.98338 A28 1.96008 -0.00020 -0.00339 -0.00310 -0.00660 1.95348 A29 1.83573 -0.00053 -0.00008 -0.00251 -0.00263 1.83310 A30 1.85741 0.00068 0.00460 0.00818 0.01286 1.87027 A31 1.90631 -0.00026 -0.00008 -0.00454 -0.00462 1.90170 A32 1.89850 0.00036 -0.00140 0.00610 0.00470 1.90320 A33 1.90936 0.00011 -0.00111 0.00218 0.00106 1.91042 A34 1.86074 0.00028 0.00019 0.00472 0.00490 1.86564 A35 1.94855 -0.00018 0.00132 -0.00537 -0.00408 1.94447 A36 1.93915 -0.00030 0.00107 -0.00285 -0.00180 1.93736 A37 1.90937 0.00011 -0.00111 0.00216 0.00105 1.91042 A38 1.90635 -0.00026 -0.00008 -0.00456 -0.00464 1.90171 A39 1.89850 0.00036 -0.00140 0.00610 0.00471 1.90321 A40 1.94856 -0.00018 0.00132 -0.00537 -0.00407 1.94448 A41 1.93915 -0.00030 0.00107 -0.00284 -0.00179 1.93737 A42 1.86068 0.00028 0.00019 0.00474 0.00492 1.86560 A43 1.90287 -0.00002 -0.00083 -0.00115 -0.00194 1.90093 A44 1.90284 -0.00002 -0.00083 -0.00112 -0.00191 1.90092 A45 1.88844 0.00106 0.00192 0.00312 0.00497 1.89341 A46 1.92158 0.00034 0.00103 0.00504 0.00602 1.92760 A47 1.89505 0.00030 0.00229 0.00480 0.00694 1.90200 A48 1.92165 0.00034 0.00101 0.00507 0.00603 1.92768 A49 1.89493 0.00031 0.00228 0.00489 0.00702 1.90195 A50 1.94107 -0.00226 -0.00804 -0.02227 -0.03029 1.91078 D1 -1.02835 -0.00004 0.00029 -0.00065 -0.00041 -1.02876 D2 -3.13066 -0.00010 0.00135 -0.00196 -0.00063 -3.13128 D3 1.01196 -0.00027 0.00085 -0.00427 -0.00341 1.00855 D4 2.12402 0.00012 -0.00022 0.00541 0.00519 2.12921 D5 0.02172 0.00006 0.00085 0.00411 0.00497 0.02668 D6 -2.11885 -0.00010 0.00035 0.00180 0.00218 -2.11667 D7 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 D8 -3.13031 0.00015 -0.00060 0.00620 0.00559 -3.12473 D9 3.13033 -0.00015 0.00060 -0.00623 -0.00561 3.12472 D10 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D11 -1.18057 0.00015 0.00749 0.00045 0.00788 -1.17269 D12 0.97641 0.00009 -0.00005 -0.00058 -0.00060 0.97581 D13 3.02528 -0.00057 0.00196 -0.00714 -0.00516 3.02012 D14 0.94996 0.00029 0.00622 0.00324 0.00940 0.95936 D15 3.10694 0.00023 -0.00131 0.00220 0.00091 3.10785 D16 -1.12737 -0.00043 0.00070 -0.00436 -0.00365 -1.13102 D17 3.07149 0.00040 0.00545 0.00465 0.01003 3.08152 D18 -1.05472 0.00034 -0.00208 0.00362 0.00155 -1.05317 D19 0.99416 -0.00032 -0.00007 -0.00294 -0.00301 0.99114 D20 -0.96071 0.00027 -0.00061 0.00463 0.00401 -0.95671 D21 -3.09832 0.00058 -0.00148 0.01281 0.01132 -3.08700 D22 1.16036 0.00019 -0.00088 0.00627 0.00540 1.16576 D23 1.05391 -0.00043 0.00162 -0.00341 -0.00179 1.05211 D24 -1.08370 -0.00012 0.00075 0.00477 0.00552 -1.07818 D25 -3.10820 -0.00051 0.00135 -0.00176 -0.00040 -3.10860 D26 -3.11800 -0.00013 -0.00004 -0.00044 -0.00049 -3.11849 D27 1.02758 0.00018 -0.00091 0.00774 0.00682 1.03440 D28 -0.99692 -0.00021 -0.00031 0.00121 0.00090 -0.99602 D29 1.02831 0.00004 -0.00030 0.00071 0.00045 1.02875 D30 -2.12415 -0.00012 0.00022 -0.00534 -0.00511 -2.12926 D31 3.13073 0.00010 -0.00137 0.00196 0.00061 3.13134 D32 -0.02172 -0.00006 -0.00085 -0.00410 -0.00495 -0.02667 D33 -1.01193 0.00027 -0.00087 0.00429 0.00342 -1.00851 D34 2.11880 0.00010 -0.00035 -0.00177 -0.00214 2.11666 D35 -0.97599 -0.00008 0.00003 0.00038 0.00039 -0.97560 D36 1.18112 -0.00015 -0.00750 -0.00072 -0.00817 1.17296 D37 -3.02471 0.00057 -0.00197 0.00684 0.00485 -3.01985 D38 -3.10659 -0.00023 0.00129 -0.00237 -0.00109 -3.10768 D39 -0.94947 -0.00029 -0.00624 -0.00348 -0.00965 -0.95912 D40 1.12788 0.00043 -0.00071 0.00409 0.00337 1.13125 D41 1.05512 -0.00034 0.00206 -0.00380 -0.00175 1.05337 D42 -3.07095 -0.00040 -0.00546 -0.00491 -0.01030 -3.08125 D43 -0.99359 0.00031 0.00006 0.00265 0.00272 -0.99088 D44 3.09833 -0.00058 0.00148 -0.01282 -0.01133 3.08699 D45 -1.16030 -0.00019 0.00088 -0.00630 -0.00542 -1.16573 D46 0.96077 -0.00027 0.00061 -0.00466 -0.00404 0.95673 D47 1.08364 0.00012 -0.00075 -0.00476 -0.00550 1.07814 D48 3.10820 0.00051 -0.00135 0.00177 0.00041 3.10860 D49 -1.05392 0.00043 -0.00162 0.00341 0.00179 -1.05213 D50 -1.02762 -0.00018 0.00091 -0.00772 -0.00681 -1.03443 D51 0.99694 0.00021 0.00031 -0.00120 -0.00090 0.99604 D52 3.11800 0.00013 0.00003 0.00044 0.00049 3.11849 D53 -0.00028 0.00000 0.00001 0.00012 0.00014 -0.00014 D54 -2.12924 -0.00008 0.00810 -0.00216 0.00590 -2.12333 D55 2.14098 -0.00049 0.00433 -0.00889 -0.00458 2.13639 D56 2.12842 0.00008 -0.00808 0.00253 -0.00550 2.12292 D57 -0.00053 0.00000 0.00002 0.00025 0.00026 -0.00027 D58 -2.01351 -0.00040 -0.00376 -0.00648 -0.01022 -2.02372 D59 -2.14180 0.00049 -0.00430 0.00924 0.00496 -2.13684 D60 2.01243 0.00041 0.00379 0.00695 0.01073 2.02316 D61 -0.00054 0.00000 0.00002 0.00023 0.00024 -0.00030 D62 -1.89821 0.00016 -0.00196 0.00994 0.00795 -1.89026 D63 2.27651 -0.00019 -0.00210 0.00537 0.00315 2.27966 D64 0.19370 -0.00002 -0.00036 0.00627 0.00591 0.19960 D65 1.89899 -0.00016 0.00192 -0.01025 -0.00829 1.89070 D66 -0.19280 0.00002 0.00033 -0.00664 -0.00631 -0.19911 D67 -2.27560 0.00018 0.00206 -0.00576 -0.00358 -2.27918 D68 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00002 D69 2.11214 -0.00036 0.00002 -0.00774 -0.00772 2.10442 D70 -2.09640 -0.00033 0.00179 -0.00718 -0.00538 -2.10178 D71 -2.11217 0.00036 -0.00001 0.00775 0.00774 -2.10444 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.07466 0.00003 0.00178 0.00054 0.00233 2.07699 D74 2.09630 0.00033 -0.00179 0.00723 0.00543 2.10173 D75 -2.07470 -0.00003 -0.00178 -0.00053 -0.00232 -2.07702 D76 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D77 0.32142 0.00025 -0.00013 0.01201 0.01193 0.33335 D78 -1.77942 -0.00102 -0.00308 0.00090 -0.00222 -1.78164 D79 2.37494 0.00137 0.00473 0.02217 0.02699 2.40193 D80 -0.32179 -0.00025 0.00014 -0.01187 -0.01177 -0.33356 D81 1.77900 0.00102 0.00311 -0.00077 0.00238 1.78138 D82 -2.37539 -0.00136 -0.00472 -0.02197 -0.02677 -2.40217 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.058865 0.001800 NO RMS Displacement 0.008869 0.001200 NO Predicted change in Energy=-3.409888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014016 -0.670009 -0.666050 2 6 0 -0.790653 -1.295049 -0.026014 3 6 0 -0.790931 1.294915 -0.027516 4 6 0 -2.014149 0.668868 -0.666843 5 6 0 0.431981 -0.776394 -0.824706 6 1 0 0.405416 -1.185135 -1.838293 7 6 0 0.431876 0.775609 -0.825496 8 1 0 0.405527 1.183313 -1.839511 9 1 0 -0.816401 2.387434 -0.053097 10 1 0 -0.815864 -2.387603 -0.050347 11 6 0 -0.691860 0.778192 1.434364 12 1 0 0.218135 1.177975 1.891813 13 1 0 -1.535746 1.170565 2.009695 14 6 0 -0.691677 -0.776621 1.435256 15 1 0 0.218411 -1.175675 1.893170 16 1 0 -1.535449 -1.168541 2.011066 17 8 0 1.688837 1.146711 -0.254213 18 8 0 1.689148 -1.146715 -0.253428 19 6 0 2.291542 0.000270 0.310803 20 1 0 2.168273 0.000676 1.404942 21 1 0 3.358810 0.000300 0.063394 22 1 0 -2.819174 -1.279499 -1.069614 23 1 0 -2.819434 1.277721 -1.071112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515565 0.000000 3 C 2.400956 2.589965 0.000000 4 C 1.338878 2.400953 1.515564 0.000000 5 C 2.453445 1.549756 2.534038 2.845568 0.000000 6 H 2.737364 2.174170 3.295574 3.265566 1.093222 7 C 2.845632 2.534042 1.549744 2.453487 1.552004 8 H 3.265885 3.295739 2.174234 2.737633 2.207030 9 H 3.340352 3.682673 1.093115 2.182831 3.487642 10 H 2.182839 1.093116 3.682674 3.340355 2.180079 11 C 2.873520 2.537871 1.553676 2.485049 2.963638 12 H 3.865256 3.288094 2.171569 3.433511 3.353321 13 H 3.282692 3.283067 2.172658 2.764855 3.961872 14 C 2.485042 1.553665 2.537876 2.873533 2.523892 15 H 3.433516 2.171573 3.288103 3.865272 2.755338 16 H 2.764871 2.172653 3.283099 3.282746 3.473638 17 O 4.145022 3.487425 2.494515 3.756421 2.367168 18 O 3.756452 2.494621 3.487605 4.145077 1.429673 19 C 4.465574 3.360241 3.360387 4.465623 2.313127 20 H 4.714909 3.532956 3.533253 4.715021 2.930849 21 H 5.463394 4.347869 4.347947 5.463416 3.155679 22 H 1.087483 2.281280 3.439091 2.146258 3.298954 23 H 2.146259 3.439088 2.281274 1.087483 3.853804 6 7 8 9 10 6 H 0.000000 7 C 2.207029 0.000000 8 H 2.368448 1.093226 0.000000 9 H 4.176483 2.180086 2.476750 0.000000 10 H 2.476733 3.487639 4.176643 4.775039 0.000000 11 C 3.971014 2.523837 3.476584 2.194929 3.498857 12 H 4.419621 2.755240 3.736030 2.513112 4.189807 13 H 4.911665 3.473591 4.311043 2.500669 4.174035 14 C 3.476581 2.963576 3.971057 3.498857 2.194926 15 H 3.736158 3.353240 4.419587 4.189814 2.513116 16 H 4.311009 3.961839 4.911776 4.174058 2.500667 17 O 3.097416 1.429696 2.039950 2.802866 4.336643 18 O 2.039912 2.367134 3.097155 4.336833 2.802880 19 C 3.095363 2.313154 3.095238 3.935770 3.935523 20 H 3.877162 2.930947 3.877162 4.090327 4.089843 21 H 3.707318 3.155658 3.707081 4.810859 4.810710 22 H 3.316285 3.853879 4.129997 4.300093 2.506003 23 H 4.129635 3.299009 3.316583 2.505984 4.300100 11 12 13 14 15 11 C 0.000000 12 H 1.094156 0.000000 13 H 1.094124 1.757854 0.000000 14 C 1.554813 2.203780 2.198629 0.000000 15 H 2.203790 2.353650 2.931807 1.094161 0.000000 16 H 2.198635 2.931794 2.339107 1.094125 1.757832 17 O 2.941907 2.601801 3.940024 3.495763 3.488106 18 O 3.496156 3.488570 4.570718 2.942269 2.602267 19 C 3.281499 2.861048 4.347868 3.281394 2.860875 20 H 2.964077 2.329401 3.931173 2.963852 2.328976 21 H 4.346562 3.820193 5.395766 4.346499 3.820093 22 H 3.876785 4.902496 4.139100 3.324681 4.244501 23 H 3.324682 4.244490 3.339268 3.876797 4.902512 16 17 18 19 20 16 H 0.000000 17 O 4.570328 0.000000 18 O 3.940360 2.293426 0.000000 19 C 4.347743 1.413090 1.413085 0.000000 20 H 3.930904 2.072692 2.072742 1.101061 0.000000 21 H 5.395682 2.050352 2.050315 1.095570 1.793637 22 H 3.339289 5.183969 4.583531 5.446354 5.712871 23 H 4.139159 4.583557 5.183996 5.446434 5.713047 21 22 23 21 H 0.000000 22 H 6.410076 0.000000 23 H 6.410118 2.557221 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 2.020028 0.669693 -0.665886 2 6 0 0.795980 1.295003 -0.027424 3 6 0 0.796131 -1.294962 -0.028076 4 6 0 2.020094 -0.669185 -0.666240 5 6 0 -0.425785 0.776147 -0.827312 6 1 0 -0.398067 1.184554 -1.841003 7 6 0 -0.425756 -0.775857 -0.827593 8 1 0 -0.398294 -1.183895 -1.841445 9 1 0 0.821576 -2.387490 -0.053271 10 1 0 0.821273 2.387548 -0.052087 11 6 0 0.695452 -0.777754 1.433522 12 1 0 -0.215074 -1.177342 1.890085 13 1 0 1.538675 -1.169980 2.009926 14 6 0 0.695344 0.777059 1.433904 15 1 0 -0.215235 1.176308 1.890669 16 1 0 1.538492 1.169126 2.010529 17 8 0 -1.683374 -1.146710 -0.257595 18 8 0 -1.683572 1.146716 -0.257562 19 6 0 -2.286653 -0.000054 0.306371 20 1 0 -2.164608 -0.000107 1.400648 21 1 0 -3.353645 -0.000112 0.057769 22 1 0 2.825666 1.279010 -1.068750 23 1 0 2.825801 -1.278210 -1.069408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115583 1.1830053 1.0837311 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 677.1197267655 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product B3LYP opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 0.000729 0.000024 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850658 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 -0.000025522 -0.001062559 0.000231887 2 6 -0.001107309 0.000591322 -0.000414246 3 6 -0.001111213 -0.000594443 -0.000410681 4 6 -0.000026146 0.001062627 0.000231454 5 6 0.000807915 -0.001271729 0.000977604 6 1 0.000135554 -0.000280937 -0.000625198 7 6 0.000815092 0.001279338 0.000983880 8 1 0.000131471 0.000281462 -0.000622909 9 1 0.000148495 0.000602091 0.000173824 10 1 0.000147270 -0.000601571 0.000174555 11 6 -0.000138733 -0.000261444 -0.000118374 12 1 0.000332754 0.000114776 0.000194213 13 1 -0.000315797 -0.000005466 0.000059256 14 6 -0.000135385 0.000260158 -0.000114267 15 1 0.000332426 -0.000112853 0.000192691 16 1 -0.000316804 0.000006424 0.000058281 17 8 -0.000559473 -0.001253833 -0.000664485 18 8 -0.000558893 0.001247136 -0.000649458 19 6 0.000273204 0.000001864 -0.000582272 20 1 -0.000034024 -0.000002785 0.000822345 21 1 0.000829979 0.000000756 0.000011455 22 1 0.000187564 0.000435910 0.000045176 23 1 0.000187577 -0.000436246 0.000045269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279338 RMS 0.000561419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834682 RMS 0.000280853 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= 8.48D-02 DXNew= 8.4853D-01 2.5433D-01 Trust test= 1.02D+00 RLast= 8.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04971 Eigenvalues --- 0.05202 0.05205 0.05544 0.06555 0.06884 Eigenvalues --- 0.07451 0.07644 0.07760 0.07800 0.08198 Eigenvalues --- 0.08450 0.08769 0.08869 0.10197 0.10268 Eigenvalues --- 0.11829 0.12032 0.12237 0.14973 0.15985 Eigenvalues --- 0.16309 0.19024 0.20772 0.23682 0.24180 Eigenvalues --- 0.25477 0.25785 0.27271 0.27767 0.27806 Eigenvalues --- 0.30072 0.32620 0.32905 0.32933 0.32937 Eigenvalues --- 0.33111 0.33161 0.33252 0.33284 0.33744 Eigenvalues --- 0.34289 0.35732 0.36093 0.36220 0.36761 Eigenvalues --- 0.38168 0.39330 0.51240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62092106D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03070 -0.03070 Iteration 1 RMS(Cart)= 0.00479782 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00019 -0.00109 -0.00127 2.86273 R2 2.53011 0.00053 0.00013 0.00126 0.00139 2.53150 R3 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.92861 0.00082 -0.00002 0.00292 0.00290 2.93151 R5 2.06569 0.00059 -0.00003 0.00159 0.00156 2.06725 R6 2.93600 0.00016 0.00014 0.00071 0.00085 2.93685 R7 2.86400 -0.00029 -0.00019 -0.00109 -0.00127 2.86273 R8 2.92859 0.00082 -0.00002 0.00293 0.00291 2.93150 R9 2.06569 0.00059 -0.00003 0.00159 0.00156 2.06725 R10 2.93602 0.00016 0.00014 0.00070 0.00084 2.93686 R11 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R12 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R13 2.93286 0.00083 0.00015 0.00309 0.00324 2.93610 R14 2.70169 -0.00042 -0.00045 -0.00190 -0.00236 2.69933 R15 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R16 2.70173 -0.00043 -0.00046 -0.00193 -0.00239 2.69935 R17 2.06766 0.00040 -0.00007 0.00098 0.00091 2.06857 R18 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R20 2.06766 0.00040 -0.00007 0.00097 0.00091 2.06857 R21 2.06760 0.00027 -0.00004 0.00063 0.00058 2.06818 R22 2.67035 -0.00014 -0.00047 -0.00135 -0.00181 2.66854 R23 2.67034 -0.00015 -0.00046 -0.00135 -0.00181 2.66853 R24 2.08070 0.00082 0.00022 0.00279 0.00301 2.08372 R25 2.07033 0.00081 0.00013 0.00255 0.00268 2.07300 A1 1.99626 0.00005 0.00007 0.00037 0.00045 1.99671 A2 2.12142 0.00024 0.00026 0.00222 0.00248 2.12390 A3 2.16538 -0.00029 -0.00033 -0.00258 -0.00291 2.16247 A4 1.85579 0.00005 -0.00015 0.00013 -0.00002 1.85577 A5 1.96512 0.00014 0.00010 0.00199 0.00209 1.96721 A6 1.88704 -0.00025 0.00002 -0.00164 -0.00162 1.88542 A7 1.91901 -0.00010 0.00004 -0.00029 -0.00025 1.91876 A8 1.89947 0.00021 -0.00002 0.00133 0.00131 1.90078 A9 1.93469 -0.00004 0.00001 -0.00146 -0.00145 1.93324 A10 1.85585 0.00005 -0.00015 0.00010 -0.00005 1.85580 A11 1.96511 0.00014 0.00010 0.00200 0.00209 1.96721 A12 1.88704 -0.00025 0.00002 -0.00165 -0.00162 1.88542 A13 1.91904 -0.00010 0.00004 -0.00030 -0.00026 1.91877 A14 1.89941 0.00021 -0.00002 0.00136 0.00135 1.90075 A15 1.93468 -0.00004 0.00001 -0.00146 -0.00145 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16538 -0.00029 -0.00033 -0.00258 -0.00291 2.16247 A18 2.12141 0.00024 0.00026 0.00223 0.00249 2.12390 A19 1.91084 -0.00011 -0.00005 -0.00087 -0.00092 1.90991 A20 1.91227 -0.00015 0.00004 -0.00050 -0.00046 1.91181 A21 1.98352 0.00070 -0.00010 0.00571 0.00561 1.98913 A22 1.95348 0.00017 -0.00020 -0.00116 -0.00136 1.95212 A23 1.87025 -0.00019 0.00040 -0.00148 -0.00109 1.86917 A24 1.83308 -0.00040 -0.00008 -0.00171 -0.00179 1.83129 A25 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A26 1.91093 -0.00011 -0.00005 -0.00092 -0.00097 1.90996 A27 1.98338 0.00070 -0.00010 0.00578 0.00568 1.98906 A28 1.95348 0.00017 -0.00020 -0.00116 -0.00137 1.95211 A29 1.83310 -0.00041 -0.00008 -0.00172 -0.00181 1.83129 A30 1.87027 -0.00019 0.00039 -0.00148 -0.00109 1.86919 A31 1.90170 0.00003 -0.00014 0.00081 0.00067 1.90237 A32 1.90320 -0.00006 0.00014 -0.00100 -0.00086 1.90235 A33 1.91042 0.00009 0.00003 0.00036 0.00040 1.91081 A34 1.86564 0.00006 0.00015 0.00101 0.00116 1.86681 A35 1.94447 -0.00007 -0.00013 0.00033 0.00020 1.94468 A36 1.93736 -0.00005 -0.00006 -0.00150 -0.00156 1.93580 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90171 0.00003 -0.00014 0.00081 0.00067 1.90238 A39 1.90321 -0.00006 0.00014 -0.00100 -0.00086 1.90235 A40 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94468 A41 1.93737 -0.00005 -0.00005 -0.00151 -0.00156 1.93580 A42 1.86560 0.00006 0.00015 0.00103 0.00118 1.86678 A43 1.90093 0.00083 -0.00006 0.00365 0.00360 1.90452 A44 1.90092 0.00083 -0.00006 0.00366 0.00360 1.90452 A45 1.89341 -0.00081 0.00015 -0.00299 -0.00284 1.89057 A46 1.92760 0.00015 0.00018 0.00038 0.00056 1.92816 A47 1.90200 0.00033 0.00021 0.00256 0.00277 1.90477 A48 1.92768 0.00015 0.00018 0.00034 0.00052 1.92820 A49 1.90195 0.00033 0.00022 0.00257 0.00278 1.90474 A50 1.91078 -0.00014 -0.00093 -0.00277 -0.00370 1.90707 D1 -1.02876 -0.00012 -0.00001 -0.00033 -0.00034 -1.02909 D2 -3.13128 -0.00011 -0.00002 -0.00122 -0.00124 -3.13252 D3 1.00855 0.00003 -0.00010 0.00048 0.00038 1.00893 D4 2.12921 -0.00008 0.00016 -0.00150 -0.00134 2.12787 D5 0.02668 -0.00008 0.00015 -0.00239 -0.00224 0.02444 D6 -2.11667 0.00006 0.00007 -0.00070 -0.00063 -2.11730 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D8 -3.12473 0.00003 0.00017 -0.00128 -0.00111 -3.12583 D9 3.12472 -0.00003 -0.00017 0.00130 0.00112 3.12584 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.17269 -0.00005 0.00024 0.00205 0.00229 -1.17040 D12 0.97581 -0.00001 -0.00002 -0.00029 -0.00031 0.97550 D13 3.02012 -0.00018 -0.00016 0.00079 0.00063 3.02075 D14 0.95936 0.00010 0.00029 0.00437 0.00466 0.96401 D15 3.10785 0.00013 0.00003 0.00203 0.00205 3.10990 D16 -1.13102 -0.00004 -0.00011 0.00311 0.00300 -1.12802 D17 3.08152 0.00011 0.00031 0.00324 0.00354 3.08507 D18 -1.05317 0.00015 0.00005 0.00090 0.00094 -1.05223 D19 0.99114 -0.00002 -0.00009 0.00198 0.00188 0.99303 D20 -0.95671 -0.00004 0.00012 -0.00040 -0.00028 -0.95699 D21 -3.08700 -0.00003 0.00035 -0.00153 -0.00118 -3.08818 D22 1.16576 -0.00009 0.00017 -0.00266 -0.00249 1.16327 D23 1.05211 0.00000 -0.00006 -0.00042 -0.00048 1.05163 D24 -1.07818 0.00000 0.00017 -0.00155 -0.00138 -1.07956 D25 -3.10860 -0.00005 -0.00001 -0.00268 -0.00269 -3.11129 D26 -3.11849 -0.00002 -0.00002 -0.00083 -0.00085 -3.11934 D27 1.03440 -0.00001 0.00021 -0.00196 -0.00176 1.03265 D28 -0.99602 -0.00006 0.00003 -0.00309 -0.00306 -0.99908 D29 1.02875 0.00012 0.00001 0.00030 0.00032 1.02907 D30 -2.12926 0.00008 -0.00016 0.00153 0.00137 -2.12789 D31 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D32 -0.02667 0.00008 -0.00015 0.00239 0.00224 -0.02443 D33 -1.00851 -0.00003 0.00010 -0.00053 -0.00042 -1.00893 D34 2.11666 -0.00006 -0.00007 0.00070 0.00063 2.11729 D35 -0.97560 0.00001 0.00001 0.00017 0.00018 -0.97542 D36 1.17296 0.00005 -0.00025 -0.00221 -0.00246 1.17050 D37 -3.01985 0.00018 0.00015 -0.00093 -0.00079 -3.02064 D38 -3.10768 -0.00013 -0.00003 -0.00214 -0.00217 -3.10985 D39 -0.95912 -0.00010 -0.00030 -0.00451 -0.00481 -0.96393 D40 1.13125 0.00004 0.00010 -0.00324 -0.00314 1.12812 D41 1.05337 -0.00015 -0.00005 -0.00102 -0.00107 1.05230 D42 -3.08125 -0.00011 -0.00032 -0.00340 -0.00371 -3.08497 D43 -0.99088 0.00002 0.00008 -0.00212 -0.00204 -0.99292 D44 3.08699 0.00003 -0.00035 0.00153 0.00118 3.08818 D45 -1.16573 0.00009 -0.00017 0.00263 0.00247 -1.16326 D46 0.95673 0.00004 -0.00012 0.00038 0.00026 0.95699 D47 1.07814 0.00000 -0.00017 0.00157 0.00140 1.07954 D48 3.10860 0.00005 0.00001 0.00267 0.00268 3.11129 D49 -1.05213 0.00000 0.00006 0.00042 0.00048 -1.05165 D50 -1.03443 0.00001 -0.00021 0.00197 0.00176 -1.03266 D51 0.99604 0.00006 -0.00003 0.00308 0.00305 0.99909 D52 3.11849 0.00002 0.00001 0.00082 0.00084 3.11933 D53 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D54 -2.12333 0.00013 0.00018 0.00237 0.00255 -2.12079 D55 2.13639 0.00051 -0.00014 0.00569 0.00555 2.14194 D56 2.12292 -0.00013 -0.00017 -0.00213 -0.00230 2.12062 D57 -0.00027 0.00000 0.00001 0.00015 0.00016 -0.00011 D58 -2.02372 0.00038 -0.00031 0.00347 0.00315 -2.02057 D59 -2.13684 -0.00051 0.00015 -0.00544 -0.00529 -2.14213 D60 2.02316 -0.00038 0.00033 -0.00316 -0.00283 2.02032 D61 -0.00030 0.00000 0.00001 0.00016 0.00017 -0.00013 D62 -1.89026 0.00006 0.00024 -0.00267 -0.00243 -1.89269 D63 2.27966 -0.00011 0.00010 -0.00412 -0.00402 2.27564 D64 0.19960 0.00000 0.00018 -0.00121 -0.00103 0.19857 D65 1.89070 -0.00006 -0.00025 0.00244 0.00219 1.89288 D66 -0.19911 0.00000 -0.00019 0.00095 0.00076 -0.19835 D67 -2.27918 0.00010 -0.00011 0.00387 0.00376 -2.27542 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.10442 0.00005 -0.00024 0.00148 0.00124 2.10566 D70 -2.10178 0.00005 -0.00017 0.00199 0.00182 -2.09996 D71 -2.10444 -0.00005 0.00024 -0.00145 -0.00121 -2.10565 D72 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D73 2.07699 0.00000 0.00007 0.00052 0.00059 2.07757 D74 2.10173 -0.00005 0.00017 -0.00194 -0.00178 2.09995 D75 -2.07702 0.00000 -0.00007 -0.00049 -0.00056 -2.07757 D76 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 0.33335 -0.00015 0.00037 -0.00236 -0.00199 0.33136 D78 -1.78164 0.00009 -0.00007 -0.00110 -0.00117 -1.78281 D79 2.40193 -0.00004 0.00083 0.00046 0.00129 2.40322 D80 -0.33356 0.00015 -0.00036 0.00247 0.00211 -0.33145 D81 1.78138 -0.00009 0.00007 0.00124 0.00131 1.78269 D82 -2.40217 0.00004 -0.00082 -0.00035 -0.00117 -2.40334 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027601 0.001800 NO RMS Displacement 0.004795 0.001200 NO Predicted change in Energy=-3.095585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013372 -0.670355 -0.665676 2 6 0 -0.791680 -1.295757 -0.024396 3 6 0 -0.791923 1.295610 -0.025859 4 6 0 -2.013498 0.669256 -0.666429 5 6 0 0.433413 -0.777266 -0.822403 6 1 0 0.405730 -1.185020 -1.837419 7 6 0 0.433289 0.776452 -0.823239 8 1 0 0.405654 1.183101 -1.838702 9 1 0 -0.816338 2.389022 -0.049555 10 1 0 -0.815882 -2.389200 -0.046872 11 6 0 -0.697019 0.778139 1.436504 12 1 0 0.211437 1.178276 1.897839 13 1 0 -1.544308 1.169040 2.008417 14 6 0 -0.696874 -0.776627 1.437377 15 1 0 0.211652 -1.176079 1.899173 16 1 0 -1.544083 -1.167049 2.009737 17 8 0 1.692144 1.144764 -0.257505 18 8 0 1.692395 -1.144760 -0.256445 19 6 0 2.299382 0.000325 0.304310 20 1 0 2.182878 0.000841 1.400794 21 1 0 3.367375 0.000302 0.053770 22 1 0 -2.818764 -1.276941 -1.071863 23 1 0 -2.819006 1.275234 -1.073294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514892 0.000000 3 C 2.401317 2.591368 0.000000 4 C 1.339612 2.401317 1.514890 0.000000 5 C 2.454129 1.551290 2.536286 2.846775 0.000000 6 H 2.736771 2.175570 3.296915 3.265306 1.094207 7 C 2.846792 2.536286 1.551285 2.454149 1.553718 8 H 3.265421 3.296977 2.175603 2.736888 2.208320 9 H 3.342496 3.684948 1.093941 2.184335 3.490637 10 H 2.184337 1.093941 3.684948 3.342498 2.181861 11 C 2.872295 2.538550 1.554120 2.483404 2.966449 12 H 3.865077 3.289692 2.172812 3.432915 3.357549 13 H 3.279355 3.282378 2.172644 2.761290 3.963966 14 C 2.483403 1.554113 2.538555 2.872294 2.526688 15 H 3.432920 2.172814 3.289706 3.865084 2.759566 16 H 2.761299 2.172642 3.282390 3.279364 3.476124 17 O 4.146337 3.489967 2.499401 3.758338 2.365949 18 O 3.758356 2.499456 3.490045 4.146370 1.428424 19 C 4.471077 3.367869 3.367928 4.471100 2.314296 20 H 4.725391 3.544056 3.544180 4.725438 2.934056 21 H 5.469901 4.357020 4.357054 5.469916 3.159181 22 H 1.087010 2.281799 3.438056 2.144881 3.299782 23 H 2.144882 3.438056 2.281797 1.087010 3.854080 6 7 8 9 10 6 H 0.000000 7 C 2.208323 0.000000 8 H 2.368122 1.094209 0.000000 9 H 4.178957 2.181865 2.479628 0.000000 10 H 2.479606 3.490634 4.179012 4.778223 0.000000 11 C 3.973490 2.526665 3.479491 2.194892 3.499510 12 H 4.424372 2.759519 3.741588 2.512880 4.190963 13 H 4.912708 3.476102 4.313104 2.500708 4.173235 14 C 3.479485 2.966430 3.973512 3.499510 2.194892 15 H 3.741640 3.357533 4.424374 4.190973 2.512883 16 H 4.313085 3.963956 4.912755 4.173240 2.500714 17 O 3.094977 1.428434 2.038801 2.807828 4.338602 18 O 2.038776 2.365937 3.094863 4.338681 2.807848 19 C 3.094829 2.314312 3.094781 3.941929 3.941830 20 H 3.879504 2.934103 3.879511 4.099051 4.098853 21 H 3.708494 3.159179 3.708403 4.818725 4.818660 22 H 3.315402 3.854100 4.127556 4.300477 2.509833 23 H 4.127428 3.299808 3.315534 2.509829 4.300480 11 12 13 14 15 11 C 0.000000 12 H 1.094638 0.000000 13 H 1.094434 1.759247 0.000000 14 C 1.554766 2.204246 2.197692 0.000000 15 H 2.204250 2.354356 2.931709 1.094641 0.000000 16 H 2.197696 2.931709 2.336090 1.094435 1.759236 17 O 2.951640 2.615172 3.950900 3.503110 3.497061 18 O 3.503272 3.497238 4.578156 2.951807 2.615391 19 C 3.296252 2.878614 4.363923 3.296216 2.878564 20 H 2.983166 2.349466 3.952950 2.983080 2.349310 21 H 4.363059 3.840333 5.413983 4.363039 3.840309 22 H 3.875185 4.901973 4.134633 3.324006 4.245074 23 H 3.324005 4.245069 3.336626 3.875183 4.901978 16 17 18 19 20 16 H 0.000000 17 O 4.577994 0.000000 18 O 3.951059 2.289524 0.000000 19 C 4.363881 1.412132 1.412125 0.000000 20 H 3.952849 2.073485 2.073503 1.102656 0.000000 21 H 5.413957 2.052580 2.052549 1.096987 1.793741 22 H 3.336637 5.184219 4.586168 5.451667 5.723914 23 H 4.134641 4.586175 5.184241 5.451704 5.723988 21 22 23 21 H 0.000000 22 H 6.416129 0.000000 23 H 6.416154 2.552176 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 2.017695 0.669913 -0.672200 2 6 0 0.797476 1.295693 -0.028490 3 6 0 0.797540 -1.295675 -0.028768 4 6 0 2.017729 -0.669699 -0.672339 5 6 0 -0.429425 0.776921 -0.823531 6 1 0 -0.403972 1.184209 -1.838793 7 6 0 -0.429408 -0.776796 -0.823657 8 1 0 -0.404060 -1.183913 -1.838993 9 1 0 0.821827 -2.389099 -0.052018 10 1 0 0.821702 2.389124 -0.051519 11 6 0 0.705924 -0.777529 1.433566 12 1 0 -0.201530 -1.177392 1.897104 13 1 0 1.554456 -1.168227 2.003771 14 6 0 0.705887 0.777237 1.433729 15 1 0 -0.201582 1.176964 1.897362 16 1 0 1.554393 1.167862 2.004024 17 8 0 -1.687026 -1.144764 -0.254956 18 8 0 -1.687120 1.144761 -0.254942 19 6 0 -2.292935 -0.000025 0.307686 20 1 0 -2.173993 -0.000048 1.403908 21 1 0 -3.361483 -0.000044 0.059522 22 1 0 2.822223 1.276258 -1.080454 23 1 0 2.822288 -1.275918 -1.080718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116106 1.1797086 1.0812280 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 676.7341601450 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product B3LYP opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000059 -0.001499 0.000010 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876196 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079162 0.000004826 0.000006860 2 6 -0.000162547 0.000127489 -0.000056343 3 6 -0.000164899 -0.000129206 -0.000053549 4 6 0.000080003 -0.000005129 0.000004809 5 6 0.000173265 -0.000354994 0.000053748 6 1 0.000001072 -0.000107596 -0.000045190 7 6 0.000177345 0.000356523 0.000058471 8 1 -0.000000302 0.000108960 -0.000043816 9 1 0.000027766 0.000068878 0.000038108 10 1 0.000027166 -0.000068672 0.000038629 11 6 0.000079752 -0.000174565 -0.000141887 12 1 0.000133864 0.000009673 0.000078963 13 1 -0.000027909 0.000071910 0.000016630 14 6 0.000081613 0.000173973 -0.000139305 15 1 0.000133814 -0.000008744 0.000077875 16 1 -0.000028478 -0.000071221 0.000015928 17 8 -0.000258751 0.000252174 -0.000148484 18 8 -0.000261065 -0.000256242 -0.000141593 19 6 0.000051118 0.000001749 0.000591605 20 1 -0.000146102 -0.000001027 0.000008039 21 1 -0.000116997 0.000001372 -0.000264129 22 1 0.000060570 0.000053999 0.000022398 23 1 0.000060542 -0.000054130 0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591605 RMS 0.000143441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327530 RMS 0.000089192 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= -2.55D-05 DEPred=-3.10D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6228D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04521 0.04926 0.04931 Eigenvalues --- 0.05187 0.05198 0.05727 0.06549 0.06888 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08116 Eigenvalues --- 0.08173 0.08871 0.09506 0.10261 0.10298 Eigenvalues --- 0.11818 0.11995 0.12223 0.14571 0.15987 Eigenvalues --- 0.16330 0.19028 0.21032 0.23986 0.24192 Eigenvalues --- 0.25495 0.25788 0.27743 0.27809 0.28321 Eigenvalues --- 0.30266 0.32546 0.32905 0.32933 0.32941 Eigenvalues --- 0.33054 0.33147 0.33161 0.33284 0.33475 Eigenvalues --- 0.33880 0.35267 0.36085 0.36220 0.36240 Eigenvalues --- 0.38285 0.39333 0.51077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82005842D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84480 0.16859 -0.01339 Iteration 1 RMS(Cart)= 0.00205903 RMS(Int)= 0.00000146 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 -0.00042 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.93150 -0.00021 -0.00046 0.00020 -0.00026 2.93124 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R13 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93784 R14 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R15 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R16 2.69935 -0.00032 0.00017 -0.00079 -0.00062 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 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66854 0.00023 0.00008 0.00034 0.00042 2.66897 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.08372 0.00002 -0.00037 0.00054 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 -0.00027 0.00040 0.00013 2.12403 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85577 0.00003 -0.00006 0.00049 0.00043 1.85620 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A7 1.91876 0.00000 0.00006 -0.00015 -0.00009 1.91867 A8 1.90078 -0.00011 -0.00021 -0.00089 -0.00111 1.89967 A9 1.93324 0.00000 0.00023 -0.00061 -0.00039 1.93285 A10 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A11 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A12 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A15 1.93323 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 -0.00025 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A19 1.90991 0.00006 0.00012 0.00027 0.00039 1.91031 A20 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98913 -0.00018 -0.00092 -0.00033 -0.00125 1.98789 A22 1.95212 0.00000 0.00012 0.00083 0.00096 1.95307 A23 1.86917 0.00005 0.00034 -0.00002 0.00033 1.86949 A24 1.83129 0.00009 0.00024 -0.00040 -0.00015 1.83113 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90996 0.00006 0.00013 0.00024 0.00037 1.91033 A27 1.98906 -0.00018 -0.00092 -0.00029 -0.00121 1.98785 A28 1.95211 0.00000 0.00012 0.00083 0.00096 1.95307 A29 1.83129 0.00009 0.00024 -0.00040 -0.00016 1.83114 A30 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86950 A31 1.90237 0.00002 -0.00017 0.00037 0.00021 1.90258 A32 1.90235 -0.00004 0.00020 -0.00051 -0.00031 1.90203 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86681 0.00000 -0.00011 0.00007 -0.00004 1.86677 A35 1.94468 -0.00001 -0.00009 -0.00025 -0.00033 1.94434 A36 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90238 0.00002 -0.00017 0.00037 0.00021 1.90259 A39 1.90235 -0.00004 0.00020 -0.00051 -0.00032 1.90204 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A42 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A43 1.90452 -0.00019 -0.00058 0.00033 -0.00025 1.90428 A44 1.90452 -0.00019 -0.00058 0.00034 -0.00025 1.90427 A45 1.89057 0.00017 0.00051 -0.00056 -0.00005 1.89052 A46 1.92816 -0.00003 -0.00001 0.00036 0.00036 1.92852 A47 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A48 1.92820 -0.00003 0.00000 0.00034 0.00034 1.92854 A49 1.90474 -0.00016 -0.00034 -0.00083 -0.00117 1.90356 A50 1.90707 0.00022 0.00017 0.00148 0.00165 1.90873 D1 -1.02909 0.00000 0.00005 0.00001 0.00005 -1.02904 D2 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D3 1.00893 -0.00009 -0.00010 -0.00058 -0.00068 1.00825 D4 2.12787 0.00003 0.00028 -0.00050 -0.00022 2.12765 D5 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D6 -2.11730 -0.00006 0.00013 -0.00108 -0.00095 -2.11825 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12612 D9 3.12584 -0.00003 -0.00025 0.00052 0.00027 3.12612 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17040 -0.00006 -0.00025 -0.00130 -0.00155 -1.17195 D12 0.97550 -0.00003 0.00004 -0.00031 -0.00027 0.97523 D13 3.02075 -0.00005 -0.00017 -0.00125 -0.00142 3.01933 D14 0.96401 0.00000 -0.00060 -0.00017 -0.00077 0.96324 D15 3.10990 0.00003 -0.00031 0.00081 0.00051 3.11041 D16 -1.12802 0.00001 -0.00051 -0.00013 -0.00064 -1.12867 D17 3.08507 -0.00008 -0.00042 -0.00159 -0.00201 3.08306 D18 -1.05223 -0.00005 -0.00013 -0.00060 -0.00073 -1.05295 D19 0.99303 -0.00006 -0.00033 -0.00155 -0.00188 0.99115 D20 -0.95699 0.00008 0.00010 0.00056 0.00065 -0.95633 D21 -3.08818 0.00005 0.00034 0.00055 0.00088 -3.08730 D22 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D23 1.05163 0.00008 0.00005 0.00089 0.00094 1.05257 D24 -1.07956 0.00006 0.00029 0.00088 0.00117 -1.07840 D25 -3.11129 0.00006 0.00041 0.00085 0.00126 -3.11003 D26 -3.11934 0.00000 0.00013 -0.00026 -0.00013 -3.11948 D27 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03274 D28 -0.99908 -0.00001 0.00049 -0.00030 0.00019 -0.99889 D29 1.02907 0.00000 -0.00004 0.00001 -0.00003 1.02903 D30 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D31 3.13253 0.00003 -0.00018 0.00057 0.00040 3.13293 D32 -0.02443 0.00001 -0.00041 0.00107 0.00066 -0.02377 D33 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D34 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D35 -0.97542 0.00003 -0.00002 0.00027 0.00024 -0.97517 D36 1.17050 0.00006 0.00027 0.00124 0.00151 1.17201 D37 -3.02064 0.00005 0.00019 0.00119 0.00138 -3.01926 D38 -3.10985 -0.00003 0.00032 -0.00085 -0.00052 -3.11037 D39 -0.96393 0.00000 0.00062 0.00012 0.00074 -0.96319 D40 1.12812 -0.00001 0.00053 0.00008 0.00061 1.12872 D41 1.05230 0.00005 0.00014 0.00056 0.00070 1.05301 D42 -3.08497 0.00008 0.00044 0.00153 0.00197 -3.08300 D43 -0.99292 0.00006 0.00035 0.00148 0.00184 -0.99108 D44 3.08818 -0.00005 -0.00033 -0.00054 -0.00087 3.08730 D45 -1.16326 -0.00006 -0.00046 -0.00052 -0.00098 -1.16424 D46 0.95699 -0.00008 -0.00009 -0.00055 -0.00065 0.95634 D47 1.07954 -0.00006 -0.00029 -0.00086 -0.00115 1.07839 D48 3.11129 -0.00006 -0.00041 -0.00085 -0.00126 3.11003 D49 -1.05165 -0.00008 -0.00005 -0.00087 -0.00092 -1.05257 D50 -1.03266 0.00002 -0.00036 0.00029 -0.00008 -1.03274 D51 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D52 3.11933 0.00000 -0.00012 0.00027 0.00015 3.11948 D53 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00004 D54 -2.12079 -0.00007 -0.00032 -0.00059 -0.00091 -2.12170 D55 2.14194 -0.00017 -0.00092 -0.00074 -0.00166 2.14028 D56 2.12062 0.00007 0.00028 0.00069 0.00097 2.12159 D57 -0.00011 0.00000 -0.00002 0.00007 0.00005 -0.00007 D58 -2.02057 -0.00011 -0.00063 -0.00008 -0.00071 -2.02128 D59 -2.14213 0.00017 0.00089 0.00085 0.00174 -2.14039 D60 2.02032 0.00011 0.00058 0.00023 0.00081 2.02113 D61 -0.00013 0.00000 -0.00002 0.00008 0.00006 -0.00008 D62 -1.89269 0.00010 0.00048 0.00192 0.00240 -1.89030 D63 2.27564 0.00010 0.00067 0.00179 0.00245 2.27810 D64 0.19857 0.00003 0.00024 0.00104 0.00128 0.19985 D65 1.89288 -0.00010 -0.00045 -0.00203 -0.00248 1.89041 D66 -0.19835 -0.00003 -0.00020 -0.00117 -0.00137 -0.19972 D67 -2.27542 -0.00010 -0.00063 -0.00191 -0.00254 -2.27797 D68 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D69 2.10566 0.00004 -0.00030 0.00039 0.00009 2.10576 D70 -2.09996 0.00003 -0.00035 0.00044 0.00009 -2.09987 D71 -2.10565 -0.00004 0.00029 -0.00040 -0.00011 -2.10576 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D74 2.09995 -0.00003 0.00035 -0.00044 -0.00009 2.09986 D75 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 0.33136 0.00008 0.00047 0.00182 0.00229 0.33365 D78 -1.78281 0.00003 0.00015 0.00153 0.00168 -1.78113 D79 2.40322 -0.00011 0.00016 0.00001 0.00018 2.40340 D80 -0.33145 -0.00008 -0.00048 -0.00176 -0.00225 -0.33370 D81 1.78269 -0.00003 -0.00017 -0.00146 -0.00163 1.78106 D82 -2.40334 0.00011 -0.00018 0.00005 -0.00013 -2.40346 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012534 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-3.866139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013742 -0.670305 -0.665479 2 6 0 -0.791844 -1.295791 -0.025195 3 6 0 -0.792077 1.295638 -0.026645 4 6 0 -2.013861 0.669217 -0.666232 5 6 0 0.433043 -0.777730 -0.823526 6 1 0 0.406068 -1.186519 -1.838319 7 6 0 0.432918 0.776906 -0.824369 8 1 0 0.405944 1.184585 -1.839608 9 1 0 -0.816353 2.389196 -0.049795 10 1 0 -0.815920 -2.389378 -0.047129 11 6 0 -0.694666 0.778054 1.435454 12 1 0 0.214846 1.177931 1.895480 13 1 0 -1.540964 1.169382 2.008712 14 6 0 -0.694521 -0.776557 1.436322 15 1 0 0.215065 -1.175753 1.896796 16 1 0 -1.540741 -1.167404 2.010024 17 8 0 1.690742 1.144923 -0.256981 18 8 0 1.690966 -1.144923 -0.255840 19 6 0 2.296029 0.000337 0.307200 20 1 0 2.176245 0.000883 1.403422 21 1 0 3.364349 0.000305 0.058083 22 1 0 -2.819348 -1.276594 -1.071340 23 1 0 -2.819576 1.274906 -1.072771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591429 0.000000 4 C 1.339522 2.401147 1.514671 0.000000 5 C 2.454236 1.551150 2.536689 2.847057 0.000000 6 H 2.738157 2.175857 3.298305 3.267047 1.094368 7 C 2.847070 2.536689 1.551147 2.454247 1.554636 8 H 3.267121 3.298342 2.175873 2.738224 2.209941 9 H 3.342657 3.685150 1.094072 2.184570 3.491284 10 H 2.184570 1.094072 3.685150 3.342657 2.181768 11 C 2.872564 2.538458 1.554065 2.483788 2.965667 12 H 3.865371 3.289637 2.173088 3.433408 3.356369 13 H 3.280132 3.282534 2.172430 2.762086 3.963523 14 C 2.483787 1.554061 2.538460 2.872568 2.525532 15 H 3.433411 2.173090 3.289641 3.865376 2.757914 16 H 2.762092 2.172428 3.282544 3.280146 3.475151 17 O 4.145494 3.489132 2.498032 3.757374 2.366299 18 O 3.757383 2.498060 3.489180 4.145512 1.428100 19 C 4.468780 3.365322 3.365362 4.468794 2.314011 20 H 4.720894 3.540037 3.540116 4.720924 2.933307 21 H 5.467826 4.354393 4.354417 5.467834 3.158343 22 H 1.086881 2.281570 3.437672 2.144552 3.299746 23 H 2.144551 3.437673 2.281570 1.086881 3.854214 6 7 8 9 10 6 H 0.000000 7 C 2.209944 0.000000 8 H 2.371105 1.094368 0.000000 9 H 4.180773 2.181770 2.479623 0.000000 10 H 2.479614 3.491282 4.180807 4.778575 0.000000 11 C 3.973506 2.525519 3.478886 2.194665 3.499340 12 H 4.423623 2.757889 3.739979 2.512892 4.190693 13 H 4.913333 3.475139 4.312801 2.500092 4.173361 14 C 3.478884 2.965651 3.973515 3.499339 2.194665 15 H 3.740011 3.356348 4.423613 4.190692 2.512899 16 H 4.312791 3.963515 4.913360 4.173367 2.500093 17 O 3.096229 1.428106 2.038869 2.806540 4.338050 18 O 2.038856 2.366292 3.096161 4.338099 2.806547 19 C 3.095776 2.314020 3.095747 3.939672 3.939608 20 H 3.879734 2.933335 3.879738 4.095305 4.095180 21 H 3.708951 3.158341 3.708896 4.816296 4.816254 22 H 3.316576 3.854230 4.129183 4.300414 2.510184 23 H 4.129098 3.299761 3.316652 2.510184 4.300414 11 12 13 14 15 11 C 0.000000 12 H 1.094869 0.000000 13 H 1.094524 1.759478 0.000000 14 C 1.554611 2.204041 2.197902 0.000000 15 H 2.204043 2.353685 2.931863 1.094870 0.000000 16 H 2.197903 2.931860 2.336786 1.094524 1.759473 17 O 2.947729 2.610066 3.946883 3.499834 3.493124 18 O 3.499937 3.493245 4.574886 2.947822 2.610188 19 C 3.289690 2.870659 4.357101 3.289661 2.870613 20 H 2.974416 2.339797 3.943274 2.974357 2.339684 21 H 4.356334 3.831736 5.406828 4.356315 3.831706 22 H 3.875548 4.902351 4.135672 3.324650 4.245900 23 H 3.324650 4.245896 3.337891 3.875552 4.902357 16 17 18 19 20 16 H 0.000000 17 O 4.574784 0.000000 18 O 3.946971 2.289846 0.000000 19 C 4.357067 1.412356 1.412351 0.000000 20 H 3.943203 2.074001 2.074010 1.102747 0.000000 21 H 5.406803 2.051920 2.051902 1.096980 1.794861 22 H 3.337898 5.183419 4.585337 5.449588 5.719471 23 H 4.135688 4.585344 5.183430 5.449611 5.719519 21 22 23 21 H 0.000000 22 H 6.414373 0.000000 23 H 6.414387 2.551500 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 2.018621 0.669828 -0.669495 2 6 0 0.797411 1.295720 -0.028295 3 6 0 0.797453 -1.295709 -0.028464 4 6 0 2.018641 -0.669694 -0.669585 5 6 0 -0.428313 0.777355 -0.825143 6 1 0 -0.402325 1.185640 -1.840164 7 6 0 -0.428303 -0.777281 -0.825216 8 1 0 -0.402377 -1.185465 -1.840280 9 1 0 0.821626 -2.389280 -0.051097 10 1 0 0.821545 2.389295 -0.050795 11 6 0 0.701545 -0.777394 1.433476 12 1 0 -0.207534 -1.176977 1.894611 13 1 0 1.548389 -1.168501 2.006079 14 6 0 0.701515 0.777217 1.433574 15 1 0 -0.207579 1.176708 1.894763 16 1 0 1.548338 1.168285 2.006234 17 8 0 -1.685585 -1.144925 -0.256386 18 8 0 -1.685640 1.144922 -0.256378 19 6 0 -2.290222 -0.000015 0.307835 20 1 0 -2.169340 -0.000028 1.403937 21 1 0 -3.358791 -0.000027 0.059789 22 1 0 2.823864 1.275856 -1.076463 23 1 0 2.823904 -1.275644 -1.076631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114943 1.1809926 1.0821844 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 676.8657416474 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product B3LYP opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000587 0.000003 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879995 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 0.000069166 -0.000046287 0.000038632 2 6 -0.000070843 0.000032306 -0.000027562 3 6 -0.000071751 -0.000033220 -0.000025884 4 6 0.000069160 0.000046128 0.000038191 5 6 0.000052302 -0.000087173 -0.000021606 6 1 0.000019802 0.000014761 0.000027107 7 6 0.000054464 0.000087871 -0.000019522 8 1 0.000019084 -0.000013817 0.000027632 9 1 0.000000279 -0.000013290 0.000003465 10 1 0.000000091 0.000013373 0.000003806 11 6 -0.000003157 -0.000059637 0.000021207 12 1 -0.000043328 0.000008880 -0.000009685 13 1 0.000010338 0.000010773 0.000020604 14 6 -0.000002537 0.000059634 0.000023024 15 1 -0.000043481 -0.000008638 -0.000010332 16 1 0.000010171 -0.000010500 0.000020259 17 8 -0.000072927 0.000087468 -0.000083793 18 8 -0.000074180 -0.000090132 -0.000080333 19 6 0.000228784 0.000001305 0.000206495 20 1 -0.000059355 -0.000000571 -0.000115999 21 1 -0.000093320 0.000000791 -0.000026715 22 1 0.000000611 -0.000008954 -0.000004472 23 1 0.000000626 0.000008927 -0.000004520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228784 RMS 0.000057811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109654 RMS 0.000024732 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= -3.80D-06 DEPred=-3.87D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2616D-02 Trust test= 9.83D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01262 0.01610 Eigenvalues --- 0.01828 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05824 0.06550 0.06911 Eigenvalues --- 0.07443 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08773 0.08874 0.09276 0.10261 0.10344 Eigenvalues --- 0.11814 0.11991 0.12222 0.14562 0.15988 Eigenvalues --- 0.16321 0.19028 0.20652 0.23369 0.24189 Eigenvalues --- 0.25472 0.25787 0.27741 0.27809 0.28784 Eigenvalues --- 0.29797 0.32401 0.32905 0.32931 0.32934 Eigenvalues --- 0.33152 0.33161 0.33284 0.33353 0.33850 Eigenvalues --- 0.34709 0.35312 0.36081 0.36220 0.36706 Eigenvalues --- 0.37039 0.39329 0.51079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99418944D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01193 -0.01217 -0.00776 0.00800 Iteration 1 RMS(Cart)= 0.00021366 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 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 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R13 2.93784 0.00007 -0.00002 0.00034 0.00032 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -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 -0.00002 -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 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R24 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R25 2.07299 -0.00008 -0.00004 -0.00022 -0.00025 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A4 1.85620 0.00000 0.00004 -0.00011 -0.00007 1.85613 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89967 0.00004 -0.00001 0.00024 0.00024 1.89991 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85622 0.00000 0.00004 -0.00012 -0.00008 1.85614 A11 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93275 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A18 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91031 0.00001 0.00002 0.00011 0.00013 1.91043 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.98789 0.00001 0.00001 0.00009 0.00010 1.98799 A22 1.95307 0.00000 0.00006 -0.00007 0.00000 1.95307 A23 1.86949 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00009 0.00011 1.91045 A27 1.98785 0.00001 0.00001 0.00011 0.00012 1.98797 A28 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91088 A34 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93626 A42 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A43 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A44 1.90427 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A45 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A46 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92854 -0.00002 -0.00004 -0.00019 -0.00024 1.92831 A49 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02923 D2 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D3 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D4 2.12765 -0.00002 -0.00004 -0.00027 -0.00032 2.12733 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 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 -3.12612 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D9 3.12612 0.00000 0.00005 0.00008 0.00013 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17195 0.00001 -0.00008 0.00018 0.00009 -1.17185 D12 0.97523 0.00000 0.00000 0.00010 0.00010 0.97533 D13 3.01933 0.00002 0.00002 0.00012 0.00015 3.01948 D14 0.96324 0.00000 -0.00009 0.00012 0.00003 0.96327 D15 3.11041 0.00000 0.00000 0.00004 0.00004 3.11045 D16 -1.12867 0.00001 0.00002 0.00007 0.00009 -1.12858 D17 3.08306 0.00001 -0.00011 0.00015 0.00004 3.08310 D18 -1.05295 0.00001 -0.00002 0.00007 0.00005 -1.05291 D19 0.99115 0.00002 0.00000 0.00009 0.00010 0.99125 D20 -0.95633 0.00000 -0.00002 0.00000 -0.00003 -0.95636 D21 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08743 D22 1.16425 0.00000 -0.00003 0.00016 0.00012 1.16437 D23 1.05257 0.00001 0.00003 -0.00002 0.00000 1.05257 D24 -1.07840 -0.00001 -0.00003 -0.00007 -0.00010 -1.07850 D25 -3.11003 0.00001 0.00002 0.00014 0.00015 -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 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D30 -2.12766 0.00002 0.00004 0.00028 0.00032 -2.12734 D31 3.13293 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02377 0.00000 0.00005 0.00018 0.00022 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97517 0.00000 0.00000 -0.00013 -0.00013 -0.97530 D36 1.17201 -0.00001 0.00008 -0.00021 -0.00013 1.17188 D37 -3.01926 -0.00002 -0.00002 -0.00016 -0.00019 -3.01945 D38 -3.11037 0.00000 0.00000 -0.00006 -0.00006 -3.11043 D39 -0.96319 0.00000 0.00009 -0.00014 -0.00006 -0.96325 D40 1.12872 -0.00001 -0.00002 -0.00010 -0.00012 1.12861 D41 1.05301 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D42 -3.08300 -0.00001 0.00011 -0.00018 -0.00007 -3.08307 D43 -0.99108 -0.00002 0.00000 -0.00013 -0.00013 -0.99121 D44 3.08730 0.00001 0.00008 0.00005 0.00013 3.08743 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 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D48 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D49 -1.05257 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00021 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D54 -2.12170 0.00000 -0.00006 0.00001 -0.00005 -2.12174 D55 2.14028 0.00001 0.00002 0.00011 0.00013 2.14041 D56 2.12159 0.00000 0.00006 0.00004 0.00010 2.12169 D57 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D58 -2.02128 0.00001 0.00007 0.00014 0.00021 -2.02107 D59 -2.14039 -0.00001 -0.00002 -0.00005 -0.00007 -2.14046 D60 2.02113 -0.00001 -0.00008 -0.00006 -0.00014 2.02100 D61 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D62 -1.89030 0.00001 -0.00003 0.00027 0.00024 -1.89006 D63 2.27810 0.00000 0.00001 0.00013 0.00013 2.27823 D64 0.19985 0.00000 -0.00003 0.00022 0.00019 0.20004 D65 1.89041 -0.00001 0.00004 -0.00033 -0.00030 1.89011 D66 -0.19972 0.00000 0.00003 -0.00029 -0.00025 -0.19997 D67 -2.27797 0.00000 0.00000 -0.00020 -0.00020 -2.27817 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -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 2.09986 0.00001 -0.00004 0.00022 0.00017 2.10003 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.33365 -0.00001 -0.00007 0.00045 0.00039 0.33403 D78 -1.78113 0.00004 0.00004 0.00078 0.00082 -1.78031 D79 2.40340 -0.00002 -0.00021 0.00036 0.00014 2.40354 D80 -0.33370 0.00001 0.00007 -0.00043 -0.00036 -0.33406 D81 1.78106 -0.00004 -0.00004 -0.00075 -0.00079 1.78027 D82 -2.40346 0.00002 0.00021 -0.00032 -0.00011 -2.40357 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.315871D-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(1,22) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5546 -DE/DX = 0.0001 ! ! R14 R(5,18) 1.4281 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R16 R(7,17) 1.4281 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0949 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0945 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5546 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0949 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0945 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.4124 -DE/DX = 0.0001 ! ! R24 R(19,20) 1.1027 -DE/DX = -0.0001 ! ! R25 R(19,21) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,22) 121.6977 -DE/DX = 0.0 ! ! A3 A(4,1,22) 123.8864 -DE/DX = 0.0 ! ! A4 A(1,2,5) 106.3525 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.7394 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.065 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.9315 -DE/DX = 0.0 ! ! A8 A(5,2,14) 108.8433 -DE/DX = 0.0 ! ! A9 A(10,2,14) 110.7444 -DE/DX = 0.0 ! ! A10 A(4,3,7) 106.3534 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.7395 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.0649 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.9319 -DE/DX = 0.0 ! ! A14 A(7,3,11) 108.8423 -DE/DX = 0.0 ! ! A15 A(9,3,11) 110.744 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,23) 123.8864 -DE/DX = 0.0 ! ! A18 A(3,4,23) 121.6977 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.4526 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5239 -DE/DX = 0.0 ! ! A21 A(2,5,18) 113.8976 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9029 -DE/DX = 0.0 ! ! A23 A(6,5,18) 107.114 -DE/DX = 0.0 ! ! A24 A(7,5,18) 104.9162 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.454 -DE/DX = 0.0 ! ! A27 A(3,7,17) 113.8954 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9026 -DE/DX = 0.0 ! ! A29 A(5,7,17) 104.9164 -DE/DX = 0.0 ! ! A30 A(8,7,17) 107.1146 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.0098 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.9785 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.4864 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.9578 -DE/DX = 0.0 ! ! A35 A(12,11,14) 111.4025 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9352 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.0102 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.9786 -DE/DX = 0.0 ! ! A40 A(11,14,15) 111.4025 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9353 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.9571 -DE/DX = 0.0 ! ! A43 A(7,17,19) 109.1069 -DE/DX = 0.0 ! ! A44 A(5,18,19) 109.1069 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.3188 -DE/DX = 0.0 ! ! A46 A(17,19,20) 110.4961 -DE/DX = 0.0 ! ! A47 A(17,19,21) 109.0672 -DE/DX = 0.0 ! ! A48 A(18,19,20) 110.4972 -DE/DX = 0.0 ! ! A49 A(18,19,21) 109.0662 -DE/DX = 0.0 ! ! A50 A(20,19,21) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,5) -58.9597 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.5026 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7682 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 121.9053 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) 1.3624 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -121.3668 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.1133 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) 179.1132 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -67.1475 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 55.8763 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 172.9948 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 55.1896 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2135 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.668 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 176.6463 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -60.3299 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 56.7887 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7939 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.8893 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.7065 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 60.3079 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -61.7876 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -178.1917 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7328 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.1717 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.2324 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 58.9594 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -121.906 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.5034 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) -1.362 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.7679 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 121.3667 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -55.8733 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 67.1512 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -172.9908 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2114 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -55.1868 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 64.6711 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 60.3327 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -176.6427 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -56.7848 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.8894 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.706 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7943 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 61.7871 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 178.1917 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -60.308 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.1719 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.2328 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.733 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0021 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -121.5642 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 122.6289 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 121.5583 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0038 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -115.8107 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -122.6354 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 115.8025 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) -0.0045 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -108.306 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 130.5253 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 11.4506 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 108.3125 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -11.4432 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -130.5179 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0003 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.6509 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.3139 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.6511 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0002 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 119.0354 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.313 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -119.0357 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0006 -DE/DX = 0.0 ! ! D77 D(7,17,19,18) 19.1166 -DE/DX = 0.0 ! ! D78 D(7,17,19,20) -102.0511 -DE/DX = 0.0 ! ! D79 D(7,17,19,21) 137.7046 -DE/DX = 0.0 ! ! D80 D(5,18,19,17) -19.1197 -DE/DX = 0.0 ! ! D81 D(5,18,19,20) 102.0472 -DE/DX = 0.0 ! ! D82 D(5,18,19,21) -137.7084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013742 -0.670305 -0.665479 2 6 0 -0.791844 -1.295791 -0.025195 3 6 0 -0.792077 1.295638 -0.026645 4 6 0 -2.013861 0.669217 -0.666232 5 6 0 0.433043 -0.777730 -0.823526 6 1 0 0.406068 -1.186519 -1.838319 7 6 0 0.432918 0.776906 -0.824369 8 1 0 0.405944 1.184585 -1.839608 9 1 0 -0.816353 2.389196 -0.049795 10 1 0 -0.815920 -2.389378 -0.047129 11 6 0 -0.694666 0.778054 1.435454 12 1 0 0.214846 1.177931 1.895480 13 1 0 -1.540964 1.169382 2.008712 14 6 0 -0.694521 -0.776557 1.436322 15 1 0 0.215065 -1.175753 1.896796 16 1 0 -1.540741 -1.167404 2.010024 17 8 0 1.690742 1.144923 -0.256981 18 8 0 1.690966 -1.144923 -0.255840 19 6 0 2.296029 0.000337 0.307200 20 1 0 2.176245 0.000883 1.403422 21 1 0 3.364349 0.000305 0.058083 22 1 0 -2.819348 -1.276594 -1.071340 23 1 0 -2.819576 1.274906 -1.072771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591429 0.000000 4 C 1.339522 2.401147 1.514671 0.000000 5 C 2.454236 1.551150 2.536689 2.847057 0.000000 6 H 2.738157 2.175857 3.298305 3.267047 1.094368 7 C 2.847070 2.536689 1.551147 2.454247 1.554636 8 H 3.267121 3.298342 2.175873 2.738224 2.209941 9 H 3.342657 3.685150 1.094072 2.184570 3.491284 10 H 2.184570 1.094072 3.685150 3.342657 2.181768 11 C 2.872564 2.538458 1.554065 2.483788 2.965667 12 H 3.865371 3.289637 2.173088 3.433408 3.356369 13 H 3.280132 3.282534 2.172430 2.762086 3.963523 14 C 2.483787 1.554061 2.538460 2.872568 2.525532 15 H 3.433411 2.173090 3.289641 3.865376 2.757914 16 H 2.762092 2.172428 3.282544 3.280146 3.475151 17 O 4.145494 3.489132 2.498032 3.757374 2.366299 18 O 3.757383 2.498060 3.489180 4.145512 1.428100 19 C 4.468780 3.365322 3.365362 4.468794 2.314011 20 H 4.720894 3.540037 3.540116 4.720924 2.933307 21 H 5.467826 4.354393 4.354417 5.467834 3.158343 22 H 1.086881 2.281570 3.437672 2.144552 3.299746 23 H 2.144551 3.437673 2.281570 1.086881 3.854214 6 7 8 9 10 6 H 0.000000 7 C 2.209944 0.000000 8 H 2.371105 1.094368 0.000000 9 H 4.180773 2.181770 2.479623 0.000000 10 H 2.479614 3.491282 4.180807 4.778575 0.000000 11 C 3.973506 2.525519 3.478886 2.194665 3.499340 12 H 4.423623 2.757889 3.739979 2.512892 4.190693 13 H 4.913333 3.475139 4.312801 2.500092 4.173361 14 C 3.478884 2.965651 3.973515 3.499339 2.194665 15 H 3.740011 3.356348 4.423613 4.190692 2.512899 16 H 4.312791 3.963515 4.913360 4.173367 2.500093 17 O 3.096229 1.428106 2.038869 2.806540 4.338050 18 O 2.038856 2.366292 3.096161 4.338099 2.806547 19 C 3.095776 2.314020 3.095747 3.939672 3.939608 20 H 3.879734 2.933335 3.879738 4.095305 4.095180 21 H 3.708951 3.158341 3.708896 4.816296 4.816254 22 H 3.316576 3.854230 4.129183 4.300414 2.510184 23 H 4.129098 3.299761 3.316652 2.510184 4.300414 11 12 13 14 15 11 C 0.000000 12 H 1.094869 0.000000 13 H 1.094524 1.759478 0.000000 14 C 1.554611 2.204041 2.197902 0.000000 15 H 2.204043 2.353685 2.931863 1.094870 0.000000 16 H 2.197903 2.931860 2.336786 1.094524 1.759473 17 O 2.947729 2.610066 3.946883 3.499834 3.493124 18 O 3.499937 3.493245 4.574886 2.947822 2.610188 19 C 3.289690 2.870659 4.357101 3.289661 2.870613 20 H 2.974416 2.339797 3.943274 2.974357 2.339684 21 H 4.356334 3.831736 5.406828 4.356315 3.831706 22 H 3.875548 4.902351 4.135672 3.324650 4.245900 23 H 3.324650 4.245896 3.337891 3.875552 4.902357 16 17 18 19 20 16 H 0.000000 17 O 4.574784 0.000000 18 O 3.946971 2.289846 0.000000 19 C 4.357067 1.412356 1.412351 0.000000 20 H 3.943203 2.074001 2.074010 1.102747 0.000000 21 H 5.406803 2.051920 2.051902 1.096980 1.794861 22 H 3.337898 5.183419 4.585337 5.449588 5.719471 23 H 4.135688 4.585344 5.183430 5.449611 5.719519 21 22 23 21 H 0.000000 22 H 6.414373 0.000000 23 H 6.414387 2.551500 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 2.018621 0.669828 -0.669495 2 6 0 0.797411 1.295720 -0.028295 3 6 0 0.797453 -1.295709 -0.028464 4 6 0 2.018641 -0.669694 -0.669585 5 6 0 -0.428313 0.777355 -0.825143 6 1 0 -0.402325 1.185640 -1.840164 7 6 0 -0.428303 -0.777281 -0.825216 8 1 0 -0.402377 -1.185465 -1.840280 9 1 0 0.821626 -2.389280 -0.051097 10 1 0 0.821545 2.389295 -0.050795 11 6 0 0.701545 -0.777394 1.433476 12 1 0 -0.207534 -1.176977 1.894611 13 1 0 1.548389 -1.168501 2.006079 14 6 0 0.701515 0.777217 1.433574 15 1 0 -0.207579 1.176708 1.894763 16 1 0 1.548338 1.168285 2.006234 17 8 0 -1.685585 -1.144925 -0.256386 18 8 0 -1.685640 1.144922 -0.256378 19 6 0 -2.290222 -0.000015 0.307835 20 1 0 -2.169340 -0.000028 1.403937 21 1 0 -3.358791 -0.000027 0.059789 22 1 0 2.823864 1.275856 -1.076463 23 1 0 2.823904 -1.275644 -1.076631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114943 1.1809926 1.0821844 ********************************************************************** 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 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -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 -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 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 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 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 -- 0.88028 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 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 -- 2.02179 2.05147 2.05681 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46840 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17456 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978405 0.345810 -0.051474 0.654521 -0.033692 0.002430 2 C 0.345810 5.070557 0.009579 -0.051472 0.347110 -0.063394 3 C -0.051474 0.009579 5.070547 0.345817 -0.048204 0.003266 4 C 0.654521 -0.051472 0.345817 4.978395 -0.017402 0.001583 5 C -0.033692 0.347110 -0.048204 -0.017402 4.895967 0.375351 6 H 0.002430 -0.063394 0.003266 0.001583 0.375351 0.615000 7 C -0.017402 -0.048205 0.347111 -0.033692 0.330848 -0.036493 8 H 0.001584 0.003266 -0.063391 0.002430 -0.036495 -0.006017 9 H 0.006776 -0.000011 0.370090 -0.035311 0.005516 -0.000168 10 H -0.035311 0.370090 -0.000011 0.006776 -0.036974 -0.004994 11 C -0.033367 -0.039854 0.345634 -0.025715 -0.024580 0.000110 12 H 0.000880 0.001503 -0.033509 0.005133 0.002526 -0.000040 13 H 0.002125 0.001613 -0.030500 -0.004798 0.000201 0.000008 14 C -0.025714 0.345634 -0.039855 -0.033367 -0.025785 0.006120 15 H 0.005133 -0.033510 0.001503 0.000880 -0.009893 0.000255 16 H -0.004799 -0.030499 0.001613 0.002125 0.004510 -0.000159 17 O 0.000846 -0.001099 -0.045175 0.002474 -0.032040 0.002697 18 O 0.002474 -0.045172 -0.001098 0.000846 0.227054 -0.042461 19 C -0.000127 0.001074 0.001075 -0.000127 -0.057773 0.005695 20 H -0.000110 0.002676 0.002676 -0.000110 0.002009 -0.000609 21 H 0.000015 -0.000426 -0.000426 0.000015 0.002832 0.000247 22 H 0.366283 -0.041981 0.005506 -0.047069 0.002220 0.000333 23 H -0.047069 0.005506 -0.041981 0.366283 0.000008 0.000010 7 8 9 10 11 12 1 C -0.017402 0.001584 0.006776 -0.035311 -0.033367 0.000880 2 C -0.048205 0.003266 -0.000011 0.370090 -0.039854 0.001503 3 C 0.347111 -0.063391 0.370090 -0.000011 0.345634 -0.033509 4 C -0.033692 0.002430 -0.035311 0.006776 -0.025715 0.005133 5 C 0.330848 -0.036495 0.005516 -0.036974 -0.024580 0.002526 6 H -0.036493 -0.006017 -0.000168 -0.004994 0.000110 -0.000040 7 C 4.895974 0.375350 -0.036973 0.005517 -0.025785 -0.009894 8 H 0.375350 0.615001 -0.004994 -0.000168 0.006120 0.000255 9 H -0.036973 -0.004994 0.610100 0.000000 -0.040577 -0.001201 10 H 0.005517 -0.000168 0.000000 0.610101 0.005162 -0.000134 11 C -0.025785 0.006120 -0.040577 0.005162 5.086303 0.362106 12 H -0.009894 0.000255 -0.001201 -0.000134 0.362106 0.587263 13 H 0.004510 -0.000159 -0.002393 -0.000145 0.368587 -0.035695 14 C -0.024580 0.000109 0.005162 -0.040577 0.357691 -0.032809 15 H 0.002526 -0.000040 -0.000134 -0.001201 -0.032810 -0.009997 16 H 0.000201 0.000008 -0.000145 -0.002393 -0.030335 0.004162 17 O 0.227052 -0.042460 0.000839 -0.000074 -0.001633 0.009462 18 O -0.032042 0.002697 -0.000074 0.000839 0.000882 -0.000389 19 C -0.057774 0.005694 -0.000360 -0.000360 0.000600 -0.000480 20 H 0.002011 -0.000609 0.000073 0.000073 -0.001134 0.000190 21 H 0.002831 0.000247 -0.000002 -0.000002 0.000148 0.000119 22 H 0.000008 0.000010 -0.000131 -0.005881 -0.000176 0.000019 23 H 0.002220 0.000333 -0.005881 -0.000131 0.003483 -0.000181 13 14 15 16 17 18 1 C 0.002125 -0.025714 0.005133 -0.004799 0.000846 0.002474 2 C 0.001613 0.345634 -0.033510 -0.030499 -0.001099 -0.045172 3 C -0.030500 -0.039855 0.001503 0.001613 -0.045175 -0.001098 4 C -0.004798 -0.033367 0.000880 0.002125 0.002474 0.000846 5 C 0.000201 -0.025785 -0.009893 0.004510 -0.032040 0.227054 6 H 0.000008 0.006120 0.000255 -0.000159 0.002697 -0.042461 7 C 0.004510 -0.024580 0.002526 0.000201 0.227052 -0.032042 8 H -0.000159 0.000109 -0.000040 0.000008 -0.042460 0.002697 9 H -0.002393 0.005162 -0.000134 -0.000145 0.000839 -0.000074 10 H -0.000145 -0.040577 -0.001201 -0.002393 -0.000074 0.000839 11 C 0.368587 0.357691 -0.032810 -0.030335 -0.001633 0.000882 12 H -0.035695 -0.032809 -0.009997 0.004162 0.009462 -0.000389 13 H 0.591209 -0.030335 0.004162 -0.010651 0.000158 -0.000019 14 C -0.030335 5.086301 0.362107 0.368588 0.000883 -0.001632 15 H 0.004162 0.362107 0.587270 -0.035696 -0.000389 0.009459 16 H -0.010651 0.368588 -0.035696 0.591209 -0.000019 0.000158 17 O 0.000158 0.000883 -0.000389 -0.000019 8.257475 -0.048513 18 O -0.000019 -0.001632 0.009459 0.000158 -0.048513 8.257462 19 C 0.000015 0.000601 -0.000480 0.000015 0.264207 0.264212 20 H 0.000022 -0.001135 0.000191 0.000022 -0.053411 -0.053409 21 H -0.000002 0.000148 0.000119 -0.000002 -0.033595 -0.033597 22 H -0.000003 0.003483 -0.000181 0.000493 0.000003 -0.000051 23 H 0.000493 -0.000176 0.000019 -0.000003 -0.000051 0.000003 19 20 21 22 23 1 C -0.000127 -0.000110 0.000015 0.366283 -0.047069 2 C 0.001074 0.002676 -0.000426 -0.041981 0.005506 3 C 0.001075 0.002676 -0.000426 0.005506 -0.041981 4 C -0.000127 -0.000110 0.000015 -0.047069 0.366283 5 C -0.057773 0.002009 0.002832 0.002220 0.000008 6 H 0.005695 -0.000609 0.000247 0.000333 0.000010 7 C -0.057774 0.002011 0.002831 0.000008 0.002220 8 H 0.005694 -0.000609 0.000247 0.000010 0.000333 9 H -0.000360 0.000073 -0.000002 -0.000131 -0.005881 10 H -0.000360 0.000073 -0.000002 -0.005881 -0.000131 11 C 0.000600 -0.001134 0.000148 -0.000176 0.003483 12 H -0.000480 0.000190 0.000119 0.000019 -0.000181 13 H 0.000015 0.000022 -0.000002 -0.000003 0.000493 14 C 0.000601 -0.001135 0.000148 0.003483 -0.000176 15 H -0.000480 0.000191 0.000119 -0.000181 0.000019 16 H 0.000015 0.000022 -0.000002 0.000493 -0.000003 17 O 0.264207 -0.053411 -0.033595 0.000003 -0.000051 18 O 0.264212 -0.053409 -0.033597 -0.000051 0.000003 19 C 4.641978 0.352784 0.373225 0.000001 0.000001 20 H 0.352784 0.701799 -0.073477 0.000000 0.000000 21 H 0.373225 -0.073477 0.617863 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.592959 -0.006582 23 H 0.000001 0.000000 0.000000 -0.006582 0.592959 Mulliken charges: 1 1 C -0.118215 2 C -0.148795 3 C -0.148795 4 C -0.118213 5 C 0.126684 6 H 0.141228 7 C 0.126681 8 H 0.141228 9 H 0.129801 10 H 0.129801 11 C -0.280860 12 H 0.150712 13 H 0.141596 14 C -0.280862 15 H 0.150709 16 H 0.141597 17 O -0.507635 18 O -0.507631 19 C 0.206304 20 H 0.119477 21 H 0.143717 22 H 0.130735 23 H 0.130735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018994 3 C -0.018994 4 C 0.012522 5 C 0.267912 7 C 0.267909 11 C 0.011449 14 C 0.011443 17 O -0.507635 18 O -0.507631 19 C 0.469498 Electronic spatial extent (au): = 1323.8295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0000 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4604 YY= -66.6802 ZZ= -63.5026 XY= 0.0001 XZ= -2.2505 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4206 YY= -1.7991 ZZ= 1.3785 XY= 0.0001 XZ= -2.2505 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0215 YYY= 0.0006 ZZZ= -2.8520 XYY= 8.7965 XXY= -0.0005 XXZ= 1.5964 XZZ= -5.9702 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6820 YYYY= -446.1373 ZZZZ= -383.2177 XXXY= 0.0018 XXXZ= -18.3504 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 7.7481 ZZZY= 0.0007 XXYY= -234.1604 XXZZ= -209.6002 YYZZ= -135.8004 XXYZ= 0.0003 YYXZ= -4.0967 ZZXY= -0.0005 N-N= 6.768657416474D+02 E-N=-2.518923668051D+03 KE= 4.960157479595D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C9H12O2|JJR115|21- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||exo product B3LYP opt ex 2 jjr 115||0,1|C,-2.0137416754,-0. 6703052836,-0.6654794237|C,-0.7918436739,-1.2957907905,-0.0251945033|C ,-0.7920773223,1.2956380847,-0.0266452674|C,-2.013860524,0.669216692,- 0.6662317939|C,0.4330427552,-0.7777295947,-0.8235261277|H,0.4060676413 ,-1.1865187783,-1.8383187919|C,0.4329177896,0.7769059583,-0.8243685464 |H,0.4059440277,1.184585444,-1.8396083191|H,-0.8163532102,2.3891958644 ,-0.0497951134|H,-0.8159196976,-2.3893783321,-0.0471288219|C,-0.694666 1539,0.7780535304,1.4354544391|H,0.2148458978,1.1779314131,1.895479588 4|H,-1.540964342,1.1693817163,2.0087117671|C,-0.6945213073,-0.77655672 61,1.4363216677|H,0.2150645215,-1.1757528479,1.8967963927|H,-1.5407411 709,-1.1674038017,2.0100236645|O,1.6907419845,1.1449228385,-0.25698129 15|O,1.6909664773,-1.1449231896,-0.2558398561|C,2.2960291987,0.0003369 432,0.3071997786|H,2.1762454026,0.0008833447,1.4034220701|H,3.36434876 77,0.0003047785,0.0580833804|H,-2.8193481869,-1.2765939023,-1.07134016 77|H,-2.8195761996,1.2749056386,-1.0727707246||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.58488|RMSD=8.109e-009|RMSF=5.781e-005|Dipole=-0.54 91411,-0.000036,0.0427322|Quadrupole=0.3160947,-1.3376187,1.021524,0.0 010488,1.6738898,0.0012323|PG=C01 [X(C9H12O2)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:09:45 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product B3LYP opt ex 2 jjr 115.chk" ---------------------------------- exo product B3LYP opt ex 2 jjr 115 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0137416754,-0.6703052836,-0.6654794237 C,0,-0.7918436739,-1.2957907905,-0.0251945033 C,0,-0.7920773223,1.2956380847,-0.0266452674 C,0,-2.013860524,0.669216692,-0.6662317939 C,0,0.4330427552,-0.7777295947,-0.8235261277 H,0,0.4060676413,-1.1865187783,-1.8383187919 C,0,0.4329177896,0.7769059583,-0.8243685464 H,0,0.4059440277,1.184585444,-1.8396083191 H,0,-0.8163532102,2.3891958644,-0.0497951134 H,0,-0.8159196976,-2.3893783321,-0.0471288219 C,0,-0.6946661539,0.7780535304,1.4354544391 H,0,0.2148458978,1.1779314131,1.8954795884 H,0,-1.540964342,1.1693817163,2.0087117671 C,0,-0.6945213073,-0.7765567261,1.4363216677 H,0,0.2150645215,-1.1757528479,1.8967963927 H,0,-1.5407411709,-1.1674038017,2.0100236645 O,0,1.6907419845,1.1449228385,-0.2569812915 O,0,1.6909664773,-1.1449231896,-0.2558398561 C,0,2.2960291987,0.0003369432,0.3071997786 H,0,2.1762454026,0.0008833447,1.4034220701 H,0,3.3643487677,0.0003047785,0.0580833804 H,0,-2.8193481869,-1.2765939023,-1.0713401677 H,0,-2.8195761996,1.2749056386,-1.0727707246 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(1,22) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 121.6977 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 123.8864 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 106.3525 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.065 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 109.9315 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 108.8433 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 110.7444 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 106.3534 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.7395 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.0649 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.9319 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 108.8423 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 110.744 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 123.8864 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 121.6977 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.4526 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.5239 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 113.8976 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 111.9029 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 107.114 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 104.9162 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 109.454 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 113.8954 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 111.9026 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 104.9164 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 107.1146 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.0098 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 108.9785 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.9578 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 111.4025 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.9352 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 109.0102 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 108.9786 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 111.4025 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.9571 calculate D2E/DX2 analytically ! ! A43 A(7,17,19) 109.1069 calculate D2E/DX2 analytically ! ! A44 A(5,18,19) 109.1069 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.3188 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 110.4961 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 109.0672 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 110.4972 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 109.0662 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -58.9597 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.5026 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.7682 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 121.9053 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,10) 1.3624 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -121.3668 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) -179.1133 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) 179.1132 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -67.1475 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 55.8763 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 172.9948 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 55.1896 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2135 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.668 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 176.6463 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -60.3299 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 56.7887 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7939 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.8893 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.7065 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 60.3079 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -61.7876 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -178.1917 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.7328 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.1717 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.2324 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 58.9594 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,23) -121.906 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.5034 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,23) -1.362 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.7679 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,23) 121.3667 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -55.8733 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 67.1512 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -172.9908 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2114 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -55.1868 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 64.6711 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 60.3327 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -176.6427 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -56.7848 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.8894 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.706 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7943 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 61.7871 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 178.1917 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -60.308 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.1719 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.2328 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.733 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0021 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -121.5642 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 122.6289 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 121.5583 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0038 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -115.8107 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -122.6354 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 115.8025 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) -0.0045 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -108.306 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 130.5253 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 11.4506 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 108.3125 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -11.4432 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -130.5179 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 120.6509 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.3139 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -120.6511 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 119.0354 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.313 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -119.0357 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0006 calculate D2E/DX2 analytically ! ! D77 D(7,17,19,18) 19.1166 calculate D2E/DX2 analytically ! ! D78 D(7,17,19,20) -102.0511 calculate D2E/DX2 analytically ! ! D79 D(7,17,19,21) 137.7046 calculate D2E/DX2 analytically ! ! D80 D(5,18,19,17) -19.1197 calculate D2E/DX2 analytically ! ! D81 D(5,18,19,20) 102.0472 calculate D2E/DX2 analytically ! ! D82 D(5,18,19,21) -137.7084 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 -2.013742 -0.670305 -0.665479 2 6 0 -0.791844 -1.295791 -0.025195 3 6 0 -0.792077 1.295638 -0.026645 4 6 0 -2.013861 0.669217 -0.666232 5 6 0 0.433043 -0.777730 -0.823526 6 1 0 0.406068 -1.186519 -1.838319 7 6 0 0.432918 0.776906 -0.824369 8 1 0 0.405944 1.184585 -1.839608 9 1 0 -0.816353 2.389196 -0.049795 10 1 0 -0.815920 -2.389378 -0.047129 11 6 0 -0.694666 0.778054 1.435454 12 1 0 0.214846 1.177931 1.895480 13 1 0 -1.540964 1.169382 2.008712 14 6 0 -0.694521 -0.776557 1.436322 15 1 0 0.215065 -1.175753 1.896796 16 1 0 -1.540741 -1.167404 2.010024 17 8 0 1.690742 1.144923 -0.256981 18 8 0 1.690966 -1.144923 -0.255840 19 6 0 2.296029 0.000337 0.307200 20 1 0 2.176245 0.000883 1.403422 21 1 0 3.364349 0.000305 0.058083 22 1 0 -2.819348 -1.276594 -1.071340 23 1 0 -2.819576 1.274906 -1.072771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591429 0.000000 4 C 1.339522 2.401147 1.514671 0.000000 5 C 2.454236 1.551150 2.536689 2.847057 0.000000 6 H 2.738157 2.175857 3.298305 3.267047 1.094368 7 C 2.847070 2.536689 1.551147 2.454247 1.554636 8 H 3.267121 3.298342 2.175873 2.738224 2.209941 9 H 3.342657 3.685150 1.094072 2.184570 3.491284 10 H 2.184570 1.094072 3.685150 3.342657 2.181768 11 C 2.872564 2.538458 1.554065 2.483788 2.965667 12 H 3.865371 3.289637 2.173088 3.433408 3.356369 13 H 3.280132 3.282534 2.172430 2.762086 3.963523 14 C 2.483787 1.554061 2.538460 2.872568 2.525532 15 H 3.433411 2.173090 3.289641 3.865376 2.757914 16 H 2.762092 2.172428 3.282544 3.280146 3.475151 17 O 4.145494 3.489132 2.498032 3.757374 2.366299 18 O 3.757383 2.498060 3.489180 4.145512 1.428100 19 C 4.468780 3.365322 3.365362 4.468794 2.314011 20 H 4.720894 3.540037 3.540116 4.720924 2.933307 21 H 5.467826 4.354393 4.354417 5.467834 3.158343 22 H 1.086881 2.281570 3.437672 2.144552 3.299746 23 H 2.144551 3.437673 2.281570 1.086881 3.854214 6 7 8 9 10 6 H 0.000000 7 C 2.209944 0.000000 8 H 2.371105 1.094368 0.000000 9 H 4.180773 2.181770 2.479623 0.000000 10 H 2.479614 3.491282 4.180807 4.778575 0.000000 11 C 3.973506 2.525519 3.478886 2.194665 3.499340 12 H 4.423623 2.757889 3.739979 2.512892 4.190693 13 H 4.913333 3.475139 4.312801 2.500092 4.173361 14 C 3.478884 2.965651 3.973515 3.499339 2.194665 15 H 3.740011 3.356348 4.423613 4.190692 2.512899 16 H 4.312791 3.963515 4.913360 4.173367 2.500093 17 O 3.096229 1.428106 2.038869 2.806540 4.338050 18 O 2.038856 2.366292 3.096161 4.338099 2.806547 19 C 3.095776 2.314020 3.095747 3.939672 3.939608 20 H 3.879734 2.933335 3.879738 4.095305 4.095180 21 H 3.708951 3.158341 3.708896 4.816296 4.816254 22 H 3.316576 3.854230 4.129183 4.300414 2.510184 23 H 4.129098 3.299761 3.316652 2.510184 4.300414 11 12 13 14 15 11 C 0.000000 12 H 1.094869 0.000000 13 H 1.094524 1.759478 0.000000 14 C 1.554611 2.204041 2.197902 0.000000 15 H 2.204043 2.353685 2.931863 1.094870 0.000000 16 H 2.197903 2.931860 2.336786 1.094524 1.759473 17 O 2.947729 2.610066 3.946883 3.499834 3.493124 18 O 3.499937 3.493245 4.574886 2.947822 2.610188 19 C 3.289690 2.870659 4.357101 3.289661 2.870613 20 H 2.974416 2.339797 3.943274 2.974357 2.339684 21 H 4.356334 3.831736 5.406828 4.356315 3.831706 22 H 3.875548 4.902351 4.135672 3.324650 4.245900 23 H 3.324650 4.245896 3.337891 3.875552 4.902357 16 17 18 19 20 16 H 0.000000 17 O 4.574784 0.000000 18 O 3.946971 2.289846 0.000000 19 C 4.357067 1.412356 1.412351 0.000000 20 H 3.943203 2.074001 2.074010 1.102747 0.000000 21 H 5.406803 2.051920 2.051902 1.096980 1.794861 22 H 3.337898 5.183419 4.585337 5.449588 5.719471 23 H 4.135688 4.585344 5.183430 5.449611 5.719519 21 22 23 21 H 0.000000 22 H 6.414373 0.000000 23 H 6.414387 2.551500 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 2.018621 0.669828 -0.669495 2 6 0 0.797411 1.295720 -0.028295 3 6 0 0.797453 -1.295709 -0.028464 4 6 0 2.018641 -0.669694 -0.669585 5 6 0 -0.428313 0.777355 -0.825143 6 1 0 -0.402325 1.185640 -1.840164 7 6 0 -0.428303 -0.777281 -0.825216 8 1 0 -0.402377 -1.185465 -1.840280 9 1 0 0.821626 -2.389280 -0.051097 10 1 0 0.821545 2.389295 -0.050795 11 6 0 0.701545 -0.777394 1.433476 12 1 0 -0.207534 -1.176977 1.894611 13 1 0 1.548389 -1.168501 2.006079 14 6 0 0.701515 0.777217 1.433574 15 1 0 -0.207579 1.176708 1.894763 16 1 0 1.548338 1.168285 2.006234 17 8 0 -1.685585 -1.144925 -0.256386 18 8 0 -1.685640 1.144922 -0.256378 19 6 0 -2.290222 -0.000015 0.307835 20 1 0 -2.169340 -0.000028 1.403937 21 1 0 -3.358791 -0.000027 0.059789 22 1 0 2.823864 1.275856 -1.076463 23 1 0 2.823904 -1.275644 -1.076631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114943 1.1809926 1.0821844 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 676.8657416474 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product B3LYP opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879995 A.U. after 1 cycles NFock= 1 Conv=0.32D-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. 51 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= 2.05D-13 5.90D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 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 -0.99186 -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 -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 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 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 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 -- 0.88028 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37308 1.39220 1.48521 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 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 -- 2.02179 2.05147 2.05681 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46840 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82171 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15593 4.01864 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978404 0.345810 -0.051474 0.654521 -0.033692 0.002430 2 C 0.345810 5.070558 0.009579 -0.051472 0.347110 -0.063394 3 C -0.051474 0.009579 5.070548 0.345817 -0.048204 0.003266 4 C 0.654521 -0.051472 0.345817 4.978394 -0.017402 0.001583 5 C -0.033692 0.347110 -0.048204 -0.017402 4.895966 0.375351 6 H 0.002430 -0.063394 0.003266 0.001583 0.375351 0.615000 7 C -0.017402 -0.048205 0.347111 -0.033692 0.330848 -0.036493 8 H 0.001584 0.003266 -0.063391 0.002430 -0.036495 -0.006017 9 H 0.006776 -0.000011 0.370090 -0.035311 0.005516 -0.000168 10 H -0.035311 0.370090 -0.000011 0.006776 -0.036974 -0.004994 11 C -0.033367 -0.039854 0.345634 -0.025715 -0.024580 0.000110 12 H 0.000880 0.001503 -0.033509 0.005133 0.002526 -0.000040 13 H 0.002125 0.001613 -0.030500 -0.004798 0.000201 0.000008 14 C -0.025714 0.345633 -0.039855 -0.033367 -0.025785 0.006120 15 H 0.005133 -0.033510 0.001503 0.000880 -0.009893 0.000255 16 H -0.004799 -0.030499 0.001613 0.002125 0.004510 -0.000159 17 O 0.000846 -0.001099 -0.045175 0.002474 -0.032040 0.002697 18 O 0.002474 -0.045172 -0.001098 0.000846 0.227054 -0.042461 19 C -0.000127 0.001074 0.001075 -0.000127 -0.057773 0.005695 20 H -0.000110 0.002676 0.002676 -0.000110 0.002009 -0.000609 21 H 0.000015 -0.000426 -0.000426 0.000015 0.002832 0.000247 22 H 0.366283 -0.041981 0.005506 -0.047069 0.002220 0.000333 23 H -0.047069 0.005506 -0.041981 0.366283 0.000008 0.000010 7 8 9 10 11 12 1 C -0.017402 0.001584 0.006776 -0.035311 -0.033367 0.000880 2 C -0.048205 0.003266 -0.000011 0.370090 -0.039854 0.001503 3 C 0.347111 -0.063391 0.370090 -0.000011 0.345634 -0.033509 4 C -0.033692 0.002430 -0.035311 0.006776 -0.025715 0.005133 5 C 0.330848 -0.036495 0.005516 -0.036974 -0.024580 0.002526 6 H -0.036493 -0.006017 -0.000168 -0.004994 0.000110 -0.000040 7 C 4.895974 0.375350 -0.036973 0.005517 -0.025786 -0.009894 8 H 0.375350 0.615001 -0.004994 -0.000168 0.006120 0.000255 9 H -0.036973 -0.004994 0.610100 0.000000 -0.040577 -0.001201 10 H 0.005517 -0.000168 0.000000 0.610101 0.005162 -0.000134 11 C -0.025786 0.006120 -0.040577 0.005162 5.086304 0.362106 12 H -0.009894 0.000255 -0.001201 -0.000134 0.362106 0.587262 13 H 0.004510 -0.000159 -0.002393 -0.000145 0.368587 -0.035695 14 C -0.024580 0.000109 0.005162 -0.040577 0.357691 -0.032809 15 H 0.002526 -0.000040 -0.000134 -0.001201 -0.032810 -0.009997 16 H 0.000201 0.000008 -0.000145 -0.002393 -0.030335 0.004162 17 O 0.227052 -0.042460 0.000839 -0.000074 -0.001633 0.009462 18 O -0.032042 0.002697 -0.000074 0.000839 0.000882 -0.000389 19 C -0.057774 0.005694 -0.000360 -0.000360 0.000600 -0.000480 20 H 0.002011 -0.000609 0.000073 0.000073 -0.001134 0.000190 21 H 0.002831 0.000247 -0.000002 -0.000002 0.000148 0.000119 22 H 0.000008 0.000010 -0.000131 -0.005881 -0.000176 0.000019 23 H 0.002220 0.000333 -0.005881 -0.000131 0.003483 -0.000181 13 14 15 16 17 18 1 C 0.002125 -0.025714 0.005133 -0.004799 0.000846 0.002474 2 C 0.001613 0.345633 -0.033510 -0.030499 -0.001099 -0.045172 3 C -0.030500 -0.039855 0.001503 0.001613 -0.045175 -0.001098 4 C -0.004798 -0.033367 0.000880 0.002125 0.002474 0.000846 5 C 0.000201 -0.025785 -0.009893 0.004510 -0.032040 0.227054 6 H 0.000008 0.006120 0.000255 -0.000159 0.002697 -0.042461 7 C 0.004510 -0.024580 0.002526 0.000201 0.227052 -0.032042 8 H -0.000159 0.000109 -0.000040 0.000008 -0.042460 0.002697 9 H -0.002393 0.005162 -0.000134 -0.000145 0.000839 -0.000074 10 H -0.000145 -0.040577 -0.001201 -0.002393 -0.000074 0.000839 11 C 0.368587 0.357691 -0.032810 -0.030335 -0.001633 0.000882 12 H -0.035695 -0.032809 -0.009997 0.004162 0.009462 -0.000389 13 H 0.591209 -0.030335 0.004162 -0.010651 0.000158 -0.000019 14 C -0.030335 5.086302 0.362107 0.368588 0.000883 -0.001632 15 H 0.004162 0.362107 0.587270 -0.035696 -0.000389 0.009459 16 H -0.010651 0.368588 -0.035696 0.591209 -0.000019 0.000158 17 O 0.000158 0.000883 -0.000389 -0.000019 8.257475 -0.048513 18 O -0.000019 -0.001632 0.009459 0.000158 -0.048513 8.257462 19 C 0.000015 0.000601 -0.000480 0.000015 0.264207 0.264212 20 H 0.000022 -0.001135 0.000191 0.000022 -0.053411 -0.053409 21 H -0.000002 0.000148 0.000119 -0.000002 -0.033595 -0.033597 22 H -0.000003 0.003483 -0.000181 0.000493 0.000003 -0.000051 23 H 0.000493 -0.000176 0.000019 -0.000003 -0.000051 0.000003 19 20 21 22 23 1 C -0.000127 -0.000110 0.000015 0.366283 -0.047069 2 C 0.001074 0.002676 -0.000426 -0.041981 0.005506 3 C 0.001075 0.002676 -0.000426 0.005506 -0.041981 4 C -0.000127 -0.000110 0.000015 -0.047069 0.366283 5 C -0.057773 0.002009 0.002832 0.002220 0.000008 6 H 0.005695 -0.000609 0.000247 0.000333 0.000010 7 C -0.057774 0.002011 0.002831 0.000008 0.002220 8 H 0.005694 -0.000609 0.000247 0.000010 0.000333 9 H -0.000360 0.000073 -0.000002 -0.000131 -0.005881 10 H -0.000360 0.000073 -0.000002 -0.005881 -0.000131 11 C 0.000600 -0.001134 0.000148 -0.000176 0.003483 12 H -0.000480 0.000190 0.000119 0.000019 -0.000181 13 H 0.000015 0.000022 -0.000002 -0.000003 0.000493 14 C 0.000601 -0.001135 0.000148 0.003483 -0.000176 15 H -0.000480 0.000191 0.000119 -0.000181 0.000019 16 H 0.000015 0.000022 -0.000002 0.000493 -0.000003 17 O 0.264207 -0.053411 -0.033595 0.000003 -0.000051 18 O 0.264212 -0.053409 -0.033597 -0.000051 0.000003 19 C 4.641977 0.352784 0.373225 0.000001 0.000001 20 H 0.352784 0.701799 -0.073477 0.000000 0.000000 21 H 0.373225 -0.073477 0.617863 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.592959 -0.006582 23 H 0.000001 0.000000 0.000000 -0.006582 0.592959 Mulliken charges: 1 1 C -0.118215 2 C -0.148796 3 C -0.148795 4 C -0.118212 5 C 0.126684 6 H 0.141228 7 C 0.126681 8 H 0.141228 9 H 0.129801 10 H 0.129801 11 C -0.280860 12 H 0.150712 13 H 0.141596 14 C -0.280863 15 H 0.150709 16 H 0.141597 17 O -0.507635 18 O -0.507631 19 C 0.206305 20 H 0.119476 21 H 0.143717 22 H 0.130735 23 H 0.130735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018995 3 C -0.018994 4 C 0.012523 5 C 0.267912 7 C 0.267909 11 C 0.011449 14 C 0.011443 17 O -0.507635 18 O -0.507631 19 C 0.469498 APT charges: 1 1 C -0.029109 2 C 0.045593 3 C 0.045598 4 C -0.029106 5 C 0.439899 6 H -0.066539 7 C 0.439889 8 H -0.066545 9 H -0.046242 10 H -0.046242 11 C 0.072400 12 H -0.023014 13 H -0.039031 14 C 0.072402 15 H -0.023020 16 H -0.039032 17 O -0.690632 18 O -0.690635 19 C 0.841364 20 H -0.105718 21 H -0.075958 22 H 0.006839 23 H 0.006839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022270 2 C -0.000649 3 C -0.000643 4 C -0.022266 5 C 0.373361 7 C 0.373344 11 C 0.010354 14 C 0.010349 17 O -0.690632 18 O -0.690635 19 C 0.659688 Electronic spatial extent (au): = 1323.8295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3959 Y= 0.0000 Z= 0.1072 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4604 YY= -66.6802 ZZ= -63.5026 XY= 0.0001 XZ= -2.2505 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4206 YY= -1.7991 ZZ= 1.3785 XY= 0.0001 XZ= -2.2505 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0215 YYY= 0.0006 ZZZ= -2.8520 XYY= 8.7965 XXY= -0.0005 XXZ= 1.5964 XZZ= -5.9701 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6821 YYYY= -446.1373 ZZZZ= -383.2177 XXXY= 0.0018 XXXZ= -18.3504 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 7.7481 ZZZY= 0.0007 XXYY= -234.1604 XXZZ= -209.6002 YYZZ= -135.8004 XXYZ= 0.0003 YYXZ= -4.0967 ZZXY= -0.0005 N-N= 6.768657416474D+02 E-N=-2.518923667807D+03 KE= 4.960157475798D+02 Exact polarizability: 96.226 0.000 87.400 -6.490 0.001 78.986 Approx polarizability: 131.482 0.000 142.570 -10.746 0.002 114.203 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 --- -9.1030 -1.7894 -0.0010 -0.0007 0.0001 6.7145 Low frequencies --- 109.3275 159.7533 236.6398 Diagonal vibrational polarizability: 12.0878794 3.4691347 9.7858192 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 -- 109.3257 159.7513 236.6391 Red. masses -- 5.2678 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8240 4.4616 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 6 -0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 0.07 6 1 -0.20 0.09 0.06 -0.02 -0.02 0.03 0.14 -0.01 0.07 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 1 -0.12 0.03 0.16 0.02 0.00 -0.01 0.00 0.00 0.12 10 1 0.12 0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 0.12 11 6 -0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 0.12 12 1 -0.13 0.25 0.04 0.03 0.01 -0.01 0.28 0.01 0.28 13 1 -0.14 0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 -0.02 14 6 0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 0.12 15 1 0.13 0.25 -0.04 0.03 -0.01 -0.01 0.28 -0.01 0.28 16 1 0.14 0.10 -0.11 0.03 0.01 0.00 0.30 0.01 -0.02 17 8 -0.06 -0.04 -0.30 0.04 -0.02 0.10 -0.10 0.01 -0.16 18 8 0.06 -0.04 0.30 0.04 0.02 0.10 -0.10 -0.01 -0.16 19 6 0.00 -0.16 0.00 -0.20 0.00 -0.19 -0.06 0.00 -0.10 20 1 0.00 -0.42 0.00 -0.66 0.00 -0.14 0.03 0.00 -0.11 21 1 0.00 -0.06 0.00 -0.10 0.00 -0.64 -0.07 0.00 -0.02 22 1 0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 23 1 -0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 4 5 6 A A A Frequencies -- 250.3984 349.9564 366.8673 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3641 0.0507 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 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 6 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 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 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 10 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 11 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 12 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 13 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 14 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 15 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 16 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 17 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 18 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 19 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 21 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 23 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 8 9 A A A Frequencies -- 397.2801 489.1212 584.4411 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9188 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 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 6 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 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 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 10 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 11 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 12 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 13 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 14 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 15 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 16 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 17 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 18 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 19 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 20 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 21 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 22 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 23 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 10 11 12 A A A Frequencies -- 621.1104 638.8539 717.0275 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3725 4.0471 37.2637 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 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 6 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 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 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 10 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 11 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 12 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 13 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 14 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 15 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 16 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 17 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 18 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 19 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 20 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 21 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 22 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 23 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 13 14 15 A A A Frequencies -- 743.9940 793.4606 797.3705 Red. masses -- 9.8941 5.1447 3.9113 Frc consts -- 3.2267 1.9083 1.4652 IR Inten -- 0.2184 5.1108 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 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 6 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 7 6 0.12 0.17 0.00 -0.02 0.20 0.15 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 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 10 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 11 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 12 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 13 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 14 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 15 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 16 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 17 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 18 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 19 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 20 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 21 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 22 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 23 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 16 17 18 A A A Frequencies -- 832.7681 835.2459 870.3107 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4237 4.5313 7.1577 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 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 6 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 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 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 10 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 11 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 12 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 13 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 14 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 15 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 16 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 17 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 18 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 21 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 22 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 23 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 19 20 21 A A A Frequencies -- 952.4132 962.5316 964.1256 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9695 0.2373 0.0042 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 6 0.01 0.00 -0.12 -0.02 0.01 0.01 0.02 0.01 0.02 6 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 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 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 10 1 0.25 -0.05 0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 11 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 0.04 0.01 0.02 12 1 0.03 0.06 0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 13 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 14 6 0.05 0.01 0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 15 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 16 1 -0.04 0.00 0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 17 8 -0.01 0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 18 8 0.01 0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 19 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 20 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 21 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 23 1 0.35 0.22 0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 22 23 24 A A A Frequencies -- 987.5877 999.4948 1025.1723 Red. masses -- 2.7316 4.8966 4.5446 Frc consts -- 1.5697 2.8821 2.8141 IR Inten -- 37.0474 16.5898 10.8190 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 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 6 1 0.27 0.01 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 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 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 10 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 11 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 12 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 13 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 14 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 15 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 16 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 17 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 18 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 19 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 21 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 22 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 23 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 25 26 27 A A A Frequencies -- 1029.8040 1052.1540 1066.6648 Red. masses -- 2.4746 2.1469 3.1895 Frc consts -- 1.5462 1.4003 2.1381 IR Inten -- 8.0644 1.0828 11.8169 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 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 6 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 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 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 10 1 0.05 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 11 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 12 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 13 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 14 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 15 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 16 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 17 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 18 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 19 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 20 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 21 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 22 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 23 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 28 29 30 A A A Frequencies -- 1092.5873 1117.5004 1138.1547 Red. masses -- 2.8446 2.7900 2.1723 Frc consts -- 2.0007 2.0528 1.6579 IR Inten -- 24.3444 12.5979 130.3312 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 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 6 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 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 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 10 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 11 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 12 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 13 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 14 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 15 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 16 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 17 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 18 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 19 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 20 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 21 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 22 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 23 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 31 32 33 A A A Frequencies -- 1155.0842 1169.3510 1191.2128 Red. masses -- 1.2971 1.0812 2.0008 Frc consts -- 1.0197 0.8711 1.6727 IR Inten -- 26.4983 8.3667 110.9411 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 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 6 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 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 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 10 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 11 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 12 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 13 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 14 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 16 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 17 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 18 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 19 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 20 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 21 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 22 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 23 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 34 35 36 A A A Frequencies -- 1208.3857 1219.2669 1268.6844 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3813 0.0096 0.1984 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 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 6 1 0.06 0.05 0.02 0.02 0.07 0.03 -0.05 0.15 0.03 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 1 0.20 0.03 -0.31 0.00 0.00 0.04 0.34 0.01 0.06 10 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 12 1 -0.02 0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 13 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 15 1 -0.02 -0.40 0.34 0.00 0.00 0.01 0.04 0.40 -0.13 16 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 17 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 19 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 20 1 -0.06 0.00 0.02 0.00 0.69 0.00 0.00 -0.01 0.00 21 1 0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 23 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 1289.1729 1303.4498 1326.1218 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0141 0.5972 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 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 6 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.09 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 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 10 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 11 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 12 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 13 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 0.21 0.11 14 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 15 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 16 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 17 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 18 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 23 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 40 41 42 A A A Frequencies -- 1338.2082 1348.1804 1372.8832 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 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 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 6 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 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 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 10 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 11 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 12 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 13 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 14 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 15 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 16 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 17 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 18 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 21 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 22 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 23 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 43 44 45 A A A Frequencies -- 1379.6318 1394.4741 1397.2957 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2732 0.2831 1.3808 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 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 6 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 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 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 10 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 11 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 12 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 13 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 14 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 15 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 16 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 17 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 18 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 21 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 22 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 23 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 1410.5432 1458.0913 1523.1329 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2596 1.1224 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 6 0.05 0.04 0.03 -0.05 0.02 0.01 0.00 0.00 0.00 6 1 -0.35 -0.20 -0.07 0.18 -0.08 -0.03 -0.01 0.00 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 1 0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 12 1 0.01 -0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 13 1 0.01 -0.16 -0.11 0.00 0.01 0.01 0.32 0.24 -0.28 14 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 15 1 -0.01 -0.16 0.11 0.00 0.01 0.00 0.29 0.27 0.32 16 1 -0.01 -0.16 0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 17 8 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 21 1 0.00 -0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 22 1 0.20 -0.42 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 23 1 -0.20 -0.42 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5899 1688.6071 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4813 4.9287 1.0688 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 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 6 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 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 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 10 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 11 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 12 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 0.04 -0.01 0.06 13 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 14 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 15 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 0.04 0.01 0.06 16 1 -0.32 0.24 0.27 0.05 -0.03 -0.05 -0.04 0.00 0.05 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 21 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 52 53 54 A A A Frequencies -- 2982.3972 3066.3905 3068.2866 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8122 16.5016 90.0413 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 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 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.40 0.16 -0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 -0.40 0.16 0.19 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 20 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 21 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.5028 3076.0714 3087.1008 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7465 33.7156 75.0029 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 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 6 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 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 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 10 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 11 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 12 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 13 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 14 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 15 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 16 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 58 59 60 A A A Frequencies -- 3095.8733 3099.6146 3100.3878 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2357 0.1997 5.4909 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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 6 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 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 1 -0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 0.61 0.01 10 1 0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 -0.61 0.01 11 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 12 1 0.08 0.03 -0.04 0.42 0.18 -0.22 0.11 0.04 -0.05 13 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 -0.09 0.04 -0.06 14 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 15 1 -0.08 0.03 0.04 -0.43 0.18 0.22 0.11 -0.04 -0.05 16 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 -0.09 -0.04 -0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 22 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 23 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 61 62 63 A A A Frequencies -- 3119.0272 3183.2215 3205.5121 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4635 8.3746 31.6058 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 23 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 897.214191528.156191667.68363 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 1.08218 Zero-point vibrational energy 525835.2 (Joules/Mol) 125.67763 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.30 229.85 340.47 360.27 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.17 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.89 1738.60 1754.25 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.85 4414.57 4422.08 4425.78 4441.64 4454.27 4459.65 4460.76 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 87.785 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 17.601 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 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 0.847488D-77 -77.071866 -177.464531 Total V=0 0.112297D+16 15.050368 34.654752 Vib (Bot) 0.212383D-90 -90.672881 -208.782024 Vib (Bot) 1 0.187368D+01 0.272695 0.627903 Vib (Bot) 2 0.126560D+01 0.102296 0.235545 Vib (Bot) 3 0.829869D+00 -0.080991 -0.186488 Vib (Bot) 4 0.779298D+00 -0.108297 -0.249362 Vib (Bot) 5 0.527222D+00 -0.278006 -0.640133 Vib (Bot) 6 0.497311D+00 -0.303372 -0.698539 Vib (Bot) 7 0.449533D+00 -0.347239 -0.799546 Vib (Bot) 8 0.339247D+00 -0.469483 -1.081026 Vib (Bot) 9 0.259571D+00 -0.585744 -1.348726 Vib (V=0) 0.281419D+02 1.449353 3.337259 Vib (V=0) 1 0.243924D+01 0.387255 0.891688 Vib (V=0) 2 0.186079D+01 0.269697 0.620999 Vib (V=0) 3 0.146886D+01 0.166979 0.384484 Vib (V=0) 4 0.142591D+01 0.154091 0.354808 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081062 0.186652 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 0.541296D+06 5.733435 13.201722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069136 -0.000046200 0.000038621 2 6 -0.000070845 0.000032307 -0.000027612 3 6 -0.000071774 -0.000033225 -0.000025948 4 6 0.000069141 0.000046070 0.000038190 5 6 0.000052332 -0.000087126 -0.000021630 6 1 0.000019789 0.000014756 0.000027117 7 6 0.000054472 0.000087829 -0.000019550 8 1 0.000019076 -0.000013814 0.000027646 9 1 0.000000282 -0.000013279 0.000003480 10 1 0.000000091 0.000013353 0.000003819 11 6 -0.000003149 -0.000059608 0.000021243 12 1 -0.000043329 0.000008874 -0.000009689 13 1 0.000010333 0.000010770 0.000020603 14 6 -0.000002523 0.000059612 0.000023066 15 1 -0.000043482 -0.000008634 -0.000010338 16 1 0.000010162 -0.000010501 0.000020258 17 8 -0.000072900 0.000087413 -0.000083763 18 8 -0.000074154 -0.000090072 -0.000080302 19 6 0.000228774 0.000001295 0.000206475 20 1 -0.000059355 -0.000000569 -0.000116006 21 1 -0.000093339 0.000000792 -0.000026709 22 1 0.000000618 -0.000008963 -0.000004464 23 1 0.000000643 0.000008921 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228774 RMS 0.000057802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109661 RMS 0.000024729 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 0.00347 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 --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31822 0.32072 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= 71.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048574 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 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 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R14 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R15 2.06806 -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 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -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 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A11 1.96768 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 -0.00006 -0.00006 1.91862 A14 1.89966 0.00004 0.00000 0.00029 0.00029 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 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A19 1.91031 0.00001 0.00000 -0.00001 -0.00001 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98789 0.00001 0.00000 0.00037 0.00037 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 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91033 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A30 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A31 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A38 1.90259 -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 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A43 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A44 1.90427 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A45 1.89052 0.00000 0.00000 -0.00025 -0.00025 1.89027 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92854 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A49 1.90356 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.02904 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D2 -3.13291 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 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 -2.11825 0.00001 0.00000 -0.00014 -0.00014 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D9 3.12612 0.00000 0.00000 0.00018 0.00018 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17195 0.00001 0.00000 0.00027 0.00027 -1.17167 D12 0.97523 0.00000 0.00000 0.00012 0.00012 0.97534 D13 3.01933 0.00002 0.00000 0.00026 0.00026 3.01958 D14 0.96324 0.00000 0.00000 0.00022 0.00022 0.96346 D15 3.11041 0.00000 0.00000 0.00007 0.00007 3.11048 D16 -1.12867 0.00001 0.00000 0.00020 0.00020 -1.12847 D17 3.08306 0.00001 0.00000 0.00021 0.00021 3.08327 D18 -1.05295 0.00001 0.00000 0.00006 0.00006 -1.05290 D19 0.99115 0.00002 0.00000 0.00020 0.00020 0.99134 D20 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D21 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D22 1.16425 0.00000 0.00000 0.00013 0.00013 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 -3.11003 0.00001 0.00000 0.00015 0.00015 -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 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D29 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D30 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D31 3.13293 0.00000 0.00000 0.00012 0.00012 3.13305 D32 -0.02377 0.00000 0.00000 0.00029 0.00029 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11839 D35 -0.97517 0.00000 0.00000 -0.00017 -0.00017 -0.97534 D36 1.17201 -0.00001 0.00000 -0.00034 -0.00034 1.17167 D37 -3.01926 -0.00002 0.00000 -0.00032 -0.00032 -3.01958 D38 -3.11037 0.00000 0.00000 -0.00011 -0.00011 -3.11048 D39 -0.96319 0.00000 0.00000 -0.00027 -0.00027 -0.96346 D40 1.12872 -0.00001 0.00000 -0.00026 -0.00026 1.12847 D41 1.05301 -0.00001 0.00000 -0.00011 -0.00011 1.05290 D42 -3.08300 -0.00001 0.00000 -0.00028 -0.00028 -3.08327 D43 -0.99108 -0.00002 0.00000 -0.00026 -0.00026 -0.99134 D44 3.08730 0.00001 0.00000 0.00024 0.00024 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 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D48 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D49 -1.05257 -0.00001 0.00000 0.00001 0.00001 -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 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 -2.12170 0.00000 0.00000 0.00020 0.00020 -2.12149 D55 2.14028 0.00001 0.00000 0.00044 0.00044 2.14072 D56 2.12159 0.00000 0.00000 -0.00010 -0.00010 2.12149 D57 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D58 -2.02128 0.00001 0.00000 0.00030 0.00030 -2.02097 D59 -2.14039 -0.00001 0.00000 -0.00033 -0.00033 -2.14072 D60 2.02113 -0.00001 0.00000 -0.00016 -0.00016 2.02097 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.89030 0.00001 0.00000 0.00112 0.00112 -1.88918 D63 2.27810 0.00000 0.00000 0.00102 0.00102 2.27911 D64 0.19985 0.00000 0.00000 0.00116 0.00116 0.20101 D65 1.89041 -0.00001 0.00000 -0.00123 -0.00123 1.88918 D66 -0.19972 0.00000 0.00000 -0.00128 -0.00128 -0.20101 D67 -2.27797 0.00000 0.00000 -0.00115 -0.00115 -2.27911 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -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 2.09986 0.00001 0.00000 0.00013 0.00013 2.09998 D75 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.33365 -0.00001 0.00000 0.00206 0.00206 0.33570 D78 -1.78113 0.00004 0.00000 0.00250 0.00250 -1.77862 D79 2.40340 -0.00002 0.00000 0.00164 0.00164 2.40504 D80 -0.33370 0.00001 0.00000 -0.00200 -0.00200 -0.33570 D81 1.78106 -0.00004 0.00000 -0.00244 -0.00244 1.77862 D82 -2.40346 0.00002 0.00000 -0.00158 -0.00158 -2.40504 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004210 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-3.163469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C9H12O2|JJR115|21- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||exo product B3LYP opt ex 2 jjr 115||0,1|C,-2.0137416754,-0 .6703052836,-0.6654794237|C,-0.7918436739,-1.2957907905,-0.0251945033| C,-0.7920773223,1.2956380847,-0.0266452674|C,-2.013860524,0.669216692, -0.6662317939|C,0.4330427552,-0.7777295947,-0.8235261277|H,0.406067641 3,-1.1865187783,-1.8383187919|C,0.4329177896,0.7769059583,-0.824368546 4|H,0.4059440277,1.184585444,-1.8396083191|H,-0.8163532102,2.389195864 4,-0.0497951134|H,-0.8159196976,-2.3893783321,-0.0471288219|C,-0.69466 61539,0.7780535304,1.4354544391|H,0.2148458978,1.1779314131,1.89547958 84|H,-1.540964342,1.1693817163,2.0087117671|C,-0.6945213073,-0.7765567 261,1.4363216677|H,0.2150645215,-1.1757528479,1.8967963927|H,-1.540741 1709,-1.1674038017,2.0100236645|O,1.6907419845,1.1449228385,-0.2569812 915|O,1.6909664773,-1.1449231896,-0.2558398561|C,2.2960291987,0.000336 9432,0.3071997786|H,2.1762454026,0.0008833447,1.4034220701|H,3.3643487 677,0.0003047785,0.0580833804|H,-2.8193481869,-1.2765939023,-1.0713401 677|H,-2.8195761996,1.2749056386,-1.0727707246||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.58488|RMSD=3.247e-009|RMSF=5.780e-005|ZeroPoint=0 .2002801|Thermal=0.2083246|Dipole=-0.5491407,-0.0000356,0.0427314|Dipo leDeriv=0.0522273,0.0090294,0.1354254,-0.0257606,0.0020316,-0.0224777, 0.1695623,-0.0283965,-0.1415865,-0.0934722,-0.010383,-0.0304623,-0.037 0351,0.2105092,-0.0035254,-0.0297446,0.0070631,0.019741,-0.0934665,0.0 102951,-0.0304781,0.03695,0.21052,0.0033164,-0.0297895,-0.0072783,0.01 97418,0.0522295,-0.0088682,0.1354354,0.0259565,0.0020935,0.0223398,0.1 69525,0.0282685,-0.1416403,0.8119388,0.0161166,0.1055987,-0.0843468,0. 1312295,-0.0290403,0.0931232,0.0756895,0.3765296,-0.0378105,-0.0165411 ,-0.0028643,-0.0004652,-0.0039465,-0.0506019,0.0013621,-0.0777864,-0.1 578593,0.8118778,-0.015892,0.1056312,0.0845572,0.1311761,0.0293229,0.0 930836,-0.0754239,0.3766132,-0.0378173,0.0165268,-0.0028786,0.000454,- 0.0038076,0.0504363,0.0013532,0.0776238,-0.1580093,0.0198854,0.0057184 ,-0.000332,0.0085839,-0.1712308,0.0086623,0.0096502,0.0154895,0.012620 3,0.0198902,-0.0056834,-0.0003239,-0.0085372,-0.1712601,-0.0084581,0.0 096618,-0.0152837,0.0126447,0.112018,-0.0438045,-0.0192438,-0.0292544, 0.0231374,-0.0106599,0.0075886,0.0341713,0.0820435,-0.0634757,-0.07539 72,-0.1033255,-0.033271,0.0008517,-0.0041299,-0.0891295,-0.042766,-0.0 06419,-0.0663651,0.0799373,0.1117886,0.0339035,-0.0152541,-0.0337581,0 .0783683,-0.031546,-0.0354747,0.1120098,0.0437943,-0.0192899,0.0292748 ,0.0231238,0.010721,0.0075649,-0.0341073,0.0820714,-0.063508,0.0752755 ,-0.1034104,0.0331664,0.0009218,0.0041034,-0.0891726,0.0427424,-0.0064 752,-0.0663439,-0.0798212,0.1118739,-0.0338259,-0.0152021,0.0337575,0. 0784009,0.0315391,-0.0355505,-1.0056684,0.0656835,-0.2161381,0.0637786 ,-0.5880851,0.0848237,-0.3046815,0.082988,-0.4781436,-1.0056644,-0.065 9691,-0.2160338,-0.0641491,-0.5882854,-0.0847553,-0.3045913,-0.0829177 ,-0.4779544,0.9412116,0.0000867,0.1622654,0.0001556,0.834257,-0.000035 ,0.3133806,-0.0000222,0.7486236,-0.0216904,0.0000284,0.0519976,-0.0000 296,-0.0374882,-0.0001078,-0.056962,-0.0001163,-0.2579764,-0.2590833,- 0.0000177,0.0130077,0.0000072,0.0271621,-0.0000096,0.0557977,-0.000006 6,0.0040474,-0.0594502,-0.0583861,-0.0940857,-0.0633969,-0.0012702,-0. 0310964,-0.0921385,-0.0266841,0.0812387,-0.0594727,0.0582713,-0.094157 7,0.063284,-0.0011834,0.0311718,-0.092213,0.02676,0.0811741|Polar=96.2 394676,0.0041518,87.3995495,6.4723351,-0.0042231,78.9734353|PG=C01 [X( C9H12O2)]|NImag=0||0.50396773,0.08572693,0.82510077,0.18043514,0.04366 536,0.23778268,-0.15214060,0.02763925,-0.04168229,0.42161371,0.0362852 7,-0.11237890,0.01938342,-0.01378511,0.65552370,-0.04419547,0.01624751 ,-0.08612797,0.01667887,-0.01063225,0.41452621,0.00250653,-0.02141285, -0.00118275,-0.00904516,0.00082529,-0.00113705,0.42161748,-0.02957487, -0.02064623,-0.01550162,-0.00082763,-0.00404963,0.00036072,0.01376017, 0.65555317,0.00059105,-0.01198782,0.00303024,-0.00113608,-0.00036747,- 0.01017291,0.01666079,0.01036874,0.41449508,-0.10145086,0.00198585,-0. 02292604,0.00249790,0.02957967,0.00055594,-0.15213020,-0.03634240,-0.0 4415226,0.50399850,-0.00193477,-0.53234633,-0.00043593,0.02141577,-0.0 2060628,0.01201418,-0.02769430,-0.11243058,-0.01622690,-0.08558148,0.8 2497192,-0.02292375,0.00095582,-0.06578140,-0.00120959,0.01552777,0.00 299937,-0.04164833,-0.01936198,-0.08608806,0.18054014,-0.04429073,0.23 788106,-0.03617490,0.00426037,0.00166198,-0.09733450,-0.02760977,0.040 95549,0.00163262,0.02360219,0.00072210,-0.00003583,-0.00210856,0.00032 958,0.44634234,0.00562327,0.00632093,-0.01099630,-0.01556099,-0.094973 86,0.01595924,0.01326601,-0.01385932,-0.00465509,0.00253513,-0.0042015 6,-0.00019889,0.02321612,0.47369354,-0.00905303,-0.00762555,0.00659549 ,0.03108417,0.01407609,-0.10376392,-0.00125850,-0.01983577,0.00207452, -0.00255637,0.00324740,0.00022750,0.01673489,0.09118359,0.58870328,0.0 0131956,-0.00095360,0.00131206,-0.00081554,0.00892378,0.02412885,0.000 48163,0.00024217,-0.00001925,0.00036718,0.00001881,-0.00043259,-0.0443 8671,0.00146555,0.00792839,0.06495145,0.00103948,-0.00007900,0.0003553 0,-0.00291440,0.00595737,0.01249377,-0.00134158,-0.00400595,0.00068026 ,-0.00027532,0.00010159,-0.00003821,-0.00301852,-0.09075313,-0.0962747 8,0.00187715,0.09399857,-0.00142544,0.00171119,0.00036800,0.00329206,- 0.00750495,-0.01605356,0.00102344,0.00035513,0.00069978,-0.00062200,-0 .00154527,0.00010737,0.00440525,-0.09551375,-0.27410590,0.00475273,0.0 9758185,0.29561304,-0.00003521,0.00210970,0.00032712,0.00163860,-0.023 59776,0.00074703,-0.09734714,0.02765608,0.04093063,-0.03617179,-0.0042 6553,0.00166426,-0.06040098,-0.00779223,0.00908197,0.00089861,0.002561 56,-0.00032860,0.44634277,-0.00253699,-0.00420497,0.00020398,-0.013264 28,-0.01383983,0.00467292,0.01559595,-0.09500027,-0.01596171,-0.005640 90,0.00634018,0.01099658,0.00781293,-0.14429152,0.00175440,-0.00014894 ,-0.00966056,0.00303492,-0.02320209,0.47348903,-0.00255332,-0.00324221 ,0.00023106,-0.00124638,0.01985504,0.00204760,0.03107209,-0.01407957,- 0.10372842,-0.00904949,0.00762341,0.00657441,0.00907455,-0.00168280,-0 .08282632,-0.00097590,-0.02713713,0.00352113,0.01675709,-0.09105440,0. 58889970,0.00036725,-0.00001950,-0.00043259,0.00048127,-0.00024149,-0. 00001891,-0.00081514,-0.00889924,0.02414089,0.00131998,0.00095557,0.00 131067,0.00089905,0.00014938,-0.00098068,0.00083807,-0.00026604,0.0000 0285,-0.04438845,-0.00145492,0.00792981,0.06494968,0.00027481,0.000103 38,0.00003823,0.00134360,-0.00400749,-0.00067516,0.00291746,0.00595085 ,-0.01251355,-0.00104076,-0.00008145,-0.00035470,-0.00256297,-0.009635 95,0.02715171,0.00026590,0.00094910,-0.00030378,0.00302474,-0.09054408 ,0.09607582,-0.00186955,0.09378633,-0.00062239,0.00154508,0.00010550,0 .00102207,-0.00034998,0.00070104,0.00328812,0.00748110,-0.01604581,-0. 00142370,-0.00171074,0.00037005,-0.00032552,-0.00302055,0.00349493,0.0 0000246,0.00030417,0.00133702,0.00440263,0.09531432,-0.27431230,0.0047 5532,-0.09736119,0.29582401,-0.00514394,-0.00124582,-0.00312991,-0.000 57061,0.00001727,-0.00003673,-0.04992538,0.00722844,-0.00085384,0.0020 7961,-0.02979627,0.00169275,-0.00372090,-0.00069057,0.00349994,-0.0000 2234,0.00097935,0.00002894,-0.00127741,0.02937879,-0.00015127,0.000940 74,-0.00095598,-0.00052994,0.05355623,-0.00225265,-0.00011991,-0.00121 887,0.00002195,0.00098772,-0.00000476,0.00545820,-0.31465030,0.0048100 4,0.00188723,-0.00958235,0.00091859,0.00050263,0.00106205,-0.00138677, 0.00007391,-0.00041939,0.00003500,-0.00050575,-0.01046189,0.00011024,0 .00019146,0.00070829,-0.00043201,-0.00645391,0.33836737,-0.00310700,-0 .00073416,-0.00053138,0.00004234,-0.00012133,-0.00073939,-0.00044360,0 .00705205,-0.04904670,0.00185494,-0.01490812,-0.00079912,0.00292993,0. 00045782,-0.00157407,-0.00005975,-0.00067378,0.00003209,-0.00003281,-0 .01907873,-0.00009416,-0.00073253,0.00006607,0.00058972,0.00020377,-0. 00564848,0.05491996,0.00207458,0.02980032,0.00165963,-0.04992269,-0.00 718119,-0.00084513,-0.00057060,-0.00001757,-0.00003670,-0.00514460,0.0 0124142,-0.00313153,-0.00127255,-0.02937705,-0.00011841,0.00094050,0.0 0095544,-0.00053108,-0.00372075,0.00069327,0.00349932,-0.00002218,-0.0 0097939,0.00002999,0.00013504,-0.00000906,-0.00001195,0.05355349,-0.00 188305,-0.00956164,-0.00090843,-0.00541041,-0.31466476,-0.00451495,-0. 00002221,0.00098786,0.00000282,0.00224826,-0.00011705,0.00121782,0.000 50729,-0.01044620,-0.00009877,-0.00019221,0.00070878,0.00043180,-0.000 50013,0.00106295,0.00138464,-0.00007392,-0.00041892,-0.00003452,0.0000 0907,0.00000148,-0.00001148,0.00640224,0.33838134,0.00185431,0.0149180 6,-0.00081483,-0.00043623,-0.00675679,-0.04903423,0.00004238,0.0001193 9,-0.00073954,-0.00310961,0.00073312,-0.00053351,-0.00003685,0.0190905 5,-0.00011515,-0.00073226,-0.00006634,0.00058933,0.00293045,-0.0004600 7,-0.00157538,-0.00005976,0.00067439,0.00003140,-0.00001197,0.00001167 ,0.00017667,0.00019570,0.00533322,0.05490806,-0.00115408,-0.00201695,- 0.00174977,-0.00103138,-0.00104125,-0.00262123,-0.07166872,0.00301367, -0.00535395,-0.00605016,0.00438278,-0.02824153,0.00079135,-0.00083501, 0.00083289,-0.00007634,-0.00014092,-0.00023335,0.00199461,-0.00777818, 0.03042334,-0.00495620,0.00246744,0.00322650,-0.00024749,0.00025022,-0 .00061479,0.00102090,-0.00005460,-0.00058803,0.61050788,0.00128850,-0. 00580235,-0.00068609,-0.00433450,-0.01713653,-0.01523140,-0.00087101,- 0.08834104,0.01654623,0.00605368,0.00817519,-0.00776061,-0.00002867,0. 00006827,0.00053842,-0.00067953,-0.00016317,0.00077279,-0.00287988,0.0 0572033,-0.00856260,0.00244883,-0.00037961,-0.00168834,0.00224843,-0.0 0843312,0.03234767,0.00004543,0.00099020,-0.00043502,0.00549211,0.4547 8368,-0.00203826,0.00419439,0.00162524,0.00211048,-0.03087541,0.002984 37,0.00120786,0.02312888,-0.13946804,-0.01317777,-0.00517706,-0.022171 04,0.00027255,0.00044547,0.00153867,-0.00034503,0.00046894,0.00011294, 0.00903746,0.00416007,-0.02737825,0.00180045,-0.00112871,-0.00088202,- 0.00002233,0.00012486,-0.00022076,-0.00051416,-0.00157881,-0.00609589, -0.01240270,0.07314846,0.47850599,-0.00014855,0.00092535,-0.00044885,0 .00047833,0.00076876,0.00032384,-0.00054326,-0.00022500,-0.00060789,0. 00043079,-0.00039707,-0.00073934,-0.00046401,-0.00007042,-0.00002976,- 0.00003150,0.00000421,-0.00005427,-0.00066051,0.00024944,0.00002515,0. 00010985,-0.00006488,-0.00017902,0.00008225,0.00033992,-0.00037657,-0. 00003297,0.00006187,0.00016047,-0.23521225,-0.07927413,-0.09094656,0.2 5447281,0.00086275,-0.00011111,0.00104101,-0.00063180,-0.00356562,0.00 064678,0.01059217,0.00420931,0.00515963,-0.00084564,0.00000025,0.00214 574,-0.00082646,0.00008782,-0.00007361,0.00019958,0.00004873,-0.000030 34,-0.00062103,0.00015268,-0.00104182,0.00015153,-0.00005507,-0.000049 99,0.00026928,0.00033799,-0.00061748,-0.00003622,-0.00031184,-0.001265 17,-0.07817618,-0.08227948,-0.04143400,0.08344088,0.09153186,-0.000454 79,-0.00041192,-0.00025855,0.00004991,0.00007338,-0.00118926,-0.026822 49,-0.01086177,-0.01554209,0.00077273,0.00268694,-0.00507529,-0.000827 73,-0.00046968,0.00008475,0.00003896,0.00006359,0.00004106,-0.00261669 ,-0.00098807,0.00029755,-0.00009480,0.00015928,0.00041272,0.00019769,0 .00027401,0.00114304,0.00005222,-0.00008148,-0.00011470,-0.08822122,-0 .04141550,-0.09200941,0.09951628,0.04185829,0.10056653,-0.00020068,0.0 0054913,-0.00000316,0.00056946,-0.00067739,0.00013327,0.00266852,-0.00 168964,-0.00283304,0.00113990,-0.00066070,-0.00081970,-0.00031408,-0.0 0017993,-0.00031681,0.00001601,0.00004613,0.00001507,-0.00051104,-0.00 031135,-0.00139347,0.00025893,0.00002427,-0.00007930,0.00010990,-0.000 38544,0.00054158,-0.00002519,-0.00006632,-0.00007629,-0.21309373,0.072 88422,0.10732049,-0.02177667,0.00957120,0.01515275,0.22650964,0.000291 49,-0.00012963,0.00029201,0.00071089,-0.00386771,0.00143875,-0.0099997 1,0.00432902,0.00653499,-0.00054072,0.00027916,-0.00068141,-0.00043497 ,-0.00025461,0.00056972,0.00006723,0.00009640,-0.00006955,0.00054161,- 0.00057901,0.00267048,-0.00061767,0.00030811,0.00051556,-0.00035535,0. 00046150,-0.00058386,-0.00013057,-0.00032725,-0.00120059,0.07233126,-0 .07906997,-0.04937096,-0.00876219,0.00434230,0.00683495,-0.07707369,0. 08970325,0.00005133,-0.00100676,0.00071595,-0.00074461,-0.00040485,-0. 00045904,0.02420581,-0.01088153,-0.01937538,0.00163298,0.00118208,0.00 156865,-0.00025090,0.00113636,0.00018666,-0.00003131,-0.00006002,0.000 07789,-0.00293758,0.00312606,-0.00658574,0.00182551,-0.00080947,-0.001 05049,-0.00010711,0.00025875,0.00129963,-0.00005946,-0.00006755,-0.000 11328,0.10545444,-0.05017056,-0.11771170,-0.01109339,0.00569942,0.0087 4074,-0.11618240,0.04985627,0.12909612,-0.00604849,-0.00441706,-0.0282 3822,-0.07166872,-0.00301680,-0.00534831,-0.00103237,0.00104116,-0.002 62513,-0.00115420,0.00201569,-0.00175195,0.00199393,0.00781147,0.03041 281,-0.00495518,-0.00246465,0.00322928,0.00079141,0.00083605,0.0008320 0,-0.00007647,0.00014065,-0.00023342,0.00102088,0.00005391,-0.00058810 ,-0.00024705,-0.00024941,-0.00060856,-0.08115727,-0.00176852,0.0005224 6,0.00235591,-0.02513588,0.00107473,0.00124839,0.02355883,-0.00127205, 0.61050327,-0.00607099,0.00818778,0.00772145,0.00087546,-0.08838601,-0 .01660565,0.00433955,-0.01708380,0.01525312,-0.00129009,-0.00580604,0. 00069407,0.00288954,0.00572721,0.00853158,-0.00244763,-0.00037736,0.00 168856,0.00002931,0.00006730,-0.00053665,0.00067918,-0.00016441,-0.000 77247,-0.00004600,0.00099243,0.00042701,-0.00224717,-0.00846973,-0.032 33859,0.00178417,-0.16302190,-0.00413504,0.00225594,-0.01187111,0.0021 2440,-0.00250203,-0.01342039,0.00163993,-0.00547587,0.45461804,-0.0131 7191,0.00514060,-0.02218536,0.00121011,-0.02318703,-0.13942889,0.00210 000,0.03089791,0.00293283,-0.00203605,-0.00418642,0.00162936,0.0090332 9,-0.00419525,-0.02738306,0.00180305,0.00112847,-0.00088537,0.00027259 ,-0.00044387,0.00153992,-0.00034571,-0.00046874,0.00011432,-0.00051435 ,0.00157080,-0.00609816,-0.00001972,-0.00011557,-0.00018446,0.00051961 ,0.00422954,-0.07890720,0.00211547,-0.01155942,0.00019813,-0.00255338, -0.01563793,0.00139647,-0.01238257,-0.07312281,0.47867425,0.00043077,0 .00039636,-0.00073936,-0.00054137,0.00022338,-0.00060681,0.00047831,-0 .00076761,0.00032481,-0.00014821,-0.00092579,-0.00044764,-0.00066035,- 0.00024948,0.00002545,0.00010989,0.00006468,-0.00017904,-0.00046425,0. 00007031,-0.00002990,-0.00003144,-0.00000429,-0.00005427,-0.00003297,- 0.00006163,0.00016027,0.00008232,-0.00034042,-0.00037631,0.00235138,-0 .00225082,0.00211580,0.00156873,0.00006641,0.00019789,0.00066882,0.000 09791,-0.00021172,-0.23523858,0.07914298,-0.09104118,0.25450171,0.0008 4652,-0.00000490,-0.00215159,-0.01062313,0.00421378,-0.00518167,0.0006 3261,-0.00356639,-0.00064402,-0.00086328,-0.00011217,-0.00104124,0.000 61792,0.00015506,0.00104202,-0.00015161,-0.00005522,0.00005051,0.00082 547,0.00008860,0.00007366,-0.00019956,0.00004866,0.00003031,0.00003632 ,-0.00031033,0.00126540,-0.00026905,0.00033826,0.00061833,0.02513970,- 0.01185620,0.01157309,-0.00006611,0.00152248,0.00010400,0.00033217,-0. 00374760,0.00060511,0.07804821,-0.08215718,0.04140518,-0.08329818,0.09 140639,0.00077218,-0.00269258,-0.00506992,-0.02681300,0.01083493,-0.01 554820,0.00004924,-0.00007075,-0.00118842,-0.00045388,0.00041162,-0.00 025783,-0.00261721,0.00098789,0.00029565,-0.00009463,-0.00015879,0.000 41285,-0.00082873,0.00046951,0.00008402,0.00003922,-0.00006357,0.00004 109,0.00005217,0.00008170,-0.00011620,0.00019807,-0.00027310,0.0011426 2,0.00104702,-0.00211070,0.00018756,0.00019802,-0.00010453,0.00108248, 0.00007717,-0.00078806,-0.00012051,-0.08831505,0.04138753,-0.09210222, 0.09961591,-0.04182915,0.10065994,0.00113971,0.00066001,-0.00082053,0. 00266650,0.00168626,-0.00283356,0.00056947,0.00067840,0.00013278,-0.00 020054,-0.00054916,-0.00000248,-0.00051068,0.00030982,-0.00139314,0.00 025881,-0.00002439,-0.00007915,-0.00031419,0.00017959,-0.00031697,0.00 001604,-0.00004612,0.00001511,-0.00002523,0.00006629,-0.00007660,0.000 10978,0.00038598,0.00054104,0.00125231,0.00250188,-0.00255912,0.000668 89,-0.00033127,0.00007738,0.00187415,0.00010407,-0.00018336,-0.2130639 2,-0.07278886,0.10739279,-0.02177710,-0.00955898,0.01516487,0.22647825 ,0.00054274,0.00027875,0.00068262,0.01002661,0.00433612,-0.00656220,-0 .00071087,-0.00386894,-0.00143490,-0.00029147,-0.00012897,-0.00029105, -0.00054513,-0.00058555,-0.00267746,0.00061969,0.00030855,-0.00051716, 0.00043465,-0.00025636,-0.00056931,-0.00006729,0.00009654,0.00006954,0 .00013055,-0.00032580,0.00120083,0.00035517,0.00046200,0.00058490,-0.0 2355734,-0.01340865,0.01565414,-0.00009728,-0.00374743,0.00079210,-0.0 0010422,0.00163588,0.00018414,-0.07223792,-0.07898602,0.04934813,0.008 74497,0.00432813,-0.00682713,0.07696874,0.08962074,0.00163260,-0.00118 029,0.00156926,0.02419275,0.01085958,-0.01938042,-0.00074388,0.0004085 0,-0.00045791,0.00005149,0.00100769,0.00071513,-0.00293683,-0.00313333 ,-0.00657920,0.00182465,0.00080829,-0.00105095,-0.00025124,-0.00113586 ,0.00018854,-0.00003125,0.00006002,0.00007776,-0.00005961,0.00006778,- 0.00011470,-0.00010745,-0.00025784,0.00129925,-0.00124552,-0.00162358, 0.00138083,-0.00021149,-0.00060107,-0.00012073,-0.00018320,-0.00018450 ,0.00135197,0.10552595,0.05014727,-0.11782423,-0.01110210,-0.00569634, 0.00875476,-0.11625917,-0.04983434,0.12920916,-0.00032473,0.00029102,- 0.00138936,0.00014918,-0.00175472,0.00025314,-0.03791264,-0.01268822,- 0.01348310,-0.00333251,0.00437067,0.00586597,-0.02447331,-0.01993506,- 0.01226811,0.00049621,-0.00286238,0.00108207,-0.14813150,-0.04818425,- 0.04984967,-0.01823168,-0.00501542,-0.01552335,0.00206850,0.00050506,- 0.00044783,-0.00094658,-0.00059780,0.00059123,0.00049146,0.00057193,-0 .00290278,-0.00031632,0.00016170,0.00060280,0.00036354,0.00006301,0.00 003478,0.00014804,0.00027799,-0.00072043,0.00032756,-0.00070182,0.0011 1871,0.00028987,-0.00031259,0.00010447,0.33799375,0.00164581,-0.000487 36,0.00133647,0.00006127,-0.00270403,-0.00103086,0.00595982,0.00692698 ,0.00656770,0.00147115,0.00055543,-0.00323048,-0.01222156,-0.02398307, -0.00819361,-0.00042477,-0.00197034,0.00020183,-0.01908189,-0.09546387 ,0.00215399,0.01196218,0.00834388,0.00352868,-0.00157732,0.00137637,0. 00086569,-0.00090201,0.00017680,0.00084376,-0.00018972,-0.00043822,-0. 00018959,0.00052046,-0.00022191,0.00128154,0.00032628,0.00036872,-0.00 013117,0.00008274,-0.00053778,-0.00015346,0.00021660,0.00039641,-0.000 65679,-0.00022063,0.00046250,0.00026332,-0.00855654,0.33868166,0.00046 558,0.00027926,0.00023128,0.00083911,-0.00146479,-0.00064640,0.0018368 9,0.00158792,0.00832862,0.00238821,0.00002850,0.00209944,-0.01408658,- 0.00954977,-0.00406816,0.00135474,-0.00181132,0.00106116,-0.05016371,- 0.01377195,-0.08269420,-0.03476702,-0.01069608,-0.00957520,0.00003460, 0.00031528,0.00013649,-0.00074085,-0.00018910,0.00055927,-0.00160719,0 .00029897,-0.00070947,0.00112814,0.00079816,0.00143837,0.00089952,0.00 002270,0.00131994,-0.00043587,0.00012020,-0.00048182,0.00026362,-0.000 54562,0.00045719,0.00024432,0.00011488,0.00025697,0.14826678,-0.058001 74,0.17126809,-0.00333118,-0.00436479,0.00587086,-0.03791272,0.0126661 1,-0.01349419,0.00014870,0.00175612,0.00025077,-0.00032424,-0.00029254 ,-0.00138876,-0.14815815,0.04812697,-0.04989607,-0.01823352,0.00499502 ,-0.01552696,-0.02448008,0.01992292,-0.01228975,0.00049591,0.00286373, 0.00107885,-0.00094701,0.00059828,0.00059080,0.00206854,-0.00050546,-0 .00044719,0.00014815,-0.00027844,-0.00072009,0.00032741,0.00070301,0.0 0111779,0.00028975,0.00031264,0.00010415,0.00049183,-0.00057473,-0.002 90269,-0.00031537,-0.00016136,0.00060328,0.00036392,-0.00006303,0.0000 3519,0.01185355,-0.01254253,0.00549133,0.33800959,-0.00146916,0.000558 33,0.00323317,-0.00596450,0.00691904,-0.00656779,-0.00006035,-0.002701 98,0.00103318,-0.00164543,-0.00048953,-0.00133587,0.01902375,-0.095438 67,-0.00215321,-0.01200534,0.00835038,-0.00355084,0.01220882,-0.023959 90,0.00820853,0.00042681,-0.00196733,-0.00019798,0.00090132,0.00017626 ,-0.00084336,0.00157752,0.00137537,-0.00086725,-0.00008295,-0.00053780 ,0.00015338,-0.00021634,0.00039779,0.00065711,0.00022091,0.00046217,-0 .00026354,0.00018799,-0.00043860,0.00018860,-0.00051917,-0.00022445,-0 .00127946,-0.00032516,0.00036870,0.00013223,0.01256382,-0.06942528,0.0 0173903,0.00870370,0.33880631,0.00239018,-0.00002578,0.00209549,0.0018 4683,-0.00158792,0.00833895,0.00083937,0.00146743,-0.00064924,0.000467 49,-0.00027855,0.00023315,-0.05018418,0.01377351,-0.08270333,-0.034755 63,0.01067124,-0.00958037,-0.01410346,0.00956624,-0.00408621,0.0013543 7,0.00181421,0.00105929,-0.00074196,0.00018948,0.00056001,0.00003261,- 0.00031675,0.00013791,-0.00043558,-0.00012041,-0.00048183,0.00026365,0 .00054573,0.00045577,0.00024410,-0.00011505,0.00025737,-0.00160843,-0. 00030005,-0.00070750,0.00112756,-0.00079580,0.00144052,0.00089930,-0.0 0002122,0.00131973,0.00547890,-0.00165456,0.01347198,0.14824399,0.0578 7090,0.17114643,-0.00102797,0.00041326,0.00013678,-0.00261733,0.000960 05,-0.00207954,-0.00261721,-0.00096251,-0.00207894,-0.00102811,-0.0004 1325,0.00013688,-0.03583769,-0.02564033,-0.02167957,-0.00099765,0.0007 0008,0.00121103,-0.03584859,0.02560834,-0.02170590,-0.00099574,-0.0006 9773,0.00121291,0.00051112,-0.00014675,-0.00034363,0.00051119,0.000146 61,-0.00034382,-0.00027969,0.00051649,0.00092104,-0.00110581,-0.000288 10,0.00101733,0.00003709,-0.00006756,-0.00037148,-0.00027978,-0.000516 46,0.00092249,-0.00110627,0.00028935,0.00101649,0.00003672,0.00006736, -0.00037160,-0.11071346,0.01697153,-0.03436164,-0.11070641,-0.01700170 ,-0.03433363,0.66154077,-0.00029437,0.00084237,-0.00294101,0.00378269, -0.00331770,0.00082341,-0.00377898,-0.00331919,-0.00081845,0.00029428, 0.00084477,0.00293860,-0.03822194,0.00961915,-0.01334454,0.00508136,-0 .00386813,0.00429216,0.03819575,0.00965630,0.01331423,-0.00508581,-0.0 0387518,-0.00428990,0.00088209,-0.00063049,-0.00013424,-0.00088184,-0. 00063043,0.00013433,-0.00022042,0.00171078,0.00007672,0.00042509,-0.00 034055,-0.00204979,-0.00040790,-0.00075662,0.00041833,0.00022188,0.001 71037,-0.00007670,-0.00042448,-0.00033589,0.00204941,0.00040701,-0.000 75697,-0.00041829,0.03991071,-0.14785699,0.05247422,-0.03994400,-0.147 96350,-0.05243354,0.00002538,0.38548921,0.00034293,0.00093932,-0.00130 186,0.00342816,-0.00072792,0.00168478,0.00343168,0.00073358,0.00168431 ,0.00034271,-0.00094163,-0.00130370,-0.01722414,-0.00943372,-0.0177516 7,-0.00467826,0.00170766,-0.00186721,-0.01726377,0.00940407,-0.0177760 9,-0.00467270,-0.00170636,-0.00186148,0.00004010,-0.00001932,-0.000450 38,0.00004089,0.00001947,-0.00045045,0.00162798,0.00023410,0.00132418, 0.00085307,-0.00207377,-0.00060499,-0.00078516,-0.00000449,-0.00061556 ,0.00162779,-0.00023468,0.00132497,0.00085312,0.00207379,-0.00060998,- 0.00078587,0.00000459,-0.00061520,-0.03764452,0.03819722,-0.09576872,- 0.03759669,-0.03815643,-0.09567969,-0.00623987,0.00010726,0.58958302,- 0.00006516,0.00001698,0.00019839,0.00017544,-0.00003497,-0.00017724,0. 00017535,0.00003473,-0.00017729,-0.00006514,-0.00001675,0.00019849,0.0 0145808,-0.00050543,-0.00072353,-0.00068448,0.00008531,-0.00028398,0.0 0145917,0.00050565,-0.00072437,-0.00068482,-0.00008590,-0.00028413,-0. 00000810,-0.00002663,0.00005632,-0.00000813,0.00002668,0.00005629,-0.0 0071043,0.00004722,-0.00022325,-0.00029818,0.00055056,0.00013904,0.000 07758,-0.00003987,0.00016167,-0.00071072,-0.00004772,-0.00022299,-0.00 029867,-0.00055057,0.00013971,0.00007751,0.00004005,0.00016159,0.00430 005,0.00707293,-0.02152403,0.00430391,-0.00709092,-0.02151000,-0.07143 540,0.00002054,0.04658784,0.06656998,0.00000624,-0.00004948,0.00023652 ,0.00002003,0.00013297,-0.00002565,-0.00002041,0.00013278,0.00002535,- 0.00000630,-0.00004973,-0.00023609,0.00593449,-0.00248898,-0.00211861, -0.00174206,0.00065430,-0.00092975,-0.00593018,-0.00248736,0.00212126, 0.00174099,0.00065553,0.00092878,-0.00010404,0.00006596,0.00005178,0.0 0010397,0.00006591,-0.00005169,0.00059956,0.00012849,0.00039197,0.0001 8789,-0.00035126,-0.00008982,-0.00006531,-0.00000790,-0.00019027,-0.00 060008,0.00012791,-0.00039275,-0.00018799,-0.00035196,0.00009064,0.000 06575,-0.00000771,0.00019061,0.01008307,-0.01066474,0.03328970,-0.0100 8671,-0.01071590,-0.03329532,0.00001705,-0.04521933,-0.00011449,-0.000 01685,0.06348680,-0.00004293,-0.00001877,0.00032297,-0.00026554,0.0001 6683,-0.00017182,-0.00026531,-0.00016714,-0.00017169,-0.00004291,0.000 01918,0.00032311,0.00366501,-0.00087908,0.00002083,-0.00087699,0.00010 044,-0.00039917,0.00367072,0.00088238,0.00001769,-0.00087877,-0.000101 77,-0.00040009,-0.00005806,0.00001127,0.00015907,-0.00005816,-0.000011 18,0.00015912,-0.00026563,-0.00003615,-0.00063657,0.00011270,0.0007109 7,0.00028559,0.00043926,0.00005244,0.00029033,-0.00026483,0.00003564,- 0.00063654,0.00011336,-0.00071034,0.00028653,0.00043940,-0.00005211,0. 00029027,-0.00782985,0.01446408,-0.01195861,-0.00781652,-0.01446649,-0 .01191043,0.03982601,-0.00011533,-0.27928421,-0.03335044,0.00012246,0. 31148109,-0.00031254,0.00003260,0.00014500,-0.00047352,0.00031289,-0.0 0065988,-0.00047376,-0.00031382,-0.00065973,-0.00031255,-0.00003243,0. 00014514,0.00070801,-0.00162389,0.00277467,-0.00016832,-0.00014714,-0. 00013948,0.00070758,0.00162751,0.00277397,-0.00016836,0.00014694,-0.00 013969,0.00001523,0.00005692,0.00002722,0.00001524,-0.00005689,0.00002 728,0.00003351,-0.00001001,-0.00002366,0.00006567,-0.00002685,-0.00008 583,-0.00007334,-0.00000417,0.00005239,0.00003347,0.00000998,-0.000023 61,0.00006564,0.00002677,-0.00008583,-0.00007334,0.00000421,0.00005238 ,-0.01290934,0.00942481,-0.00594443,-0.01290265,-0.00943243,-0.0059340 4,-0.28624559,0.00001273,0.06745615,-0.00367790,0.00000092,0.00375312, 0.31632941,-0.00015292,-0.00023766,0.00058801,-0.00146834,0.00077558,- 0.00095392,0.00146777,0.00077672,0.00095242,0.00015254,-0.00023848,-0. 00058753,0.00004154,-0.00478431,0.00388037,-0.00024743,0.00001784,-0.0 0007685,-0.00004196,-0.00478611,-0.00387555,0.00024704,0.00001793,0.00 007671,-0.00011460,0.00005315,0.00004842,0.00011460,0.00005312,-0.0000 4842,-0.00007388,-0.00007249,0.00010841,0.00004170,0.00001866,0.000111 58,0.00000734,0.00005307,-0.00005066,0.00007371,-0.00007259,-0.0001086 9,-0.00004167,0.00001810,-0.00011137,-0.00000712,0.00005311,0.00005075 ,0.03360363,-0.00424970,0.00497081,-0.03362707,-0.00426583,-0.00496167 ,0.00001874,-0.04964314,-0.00000941,0.00001502,0.00683464,-0.00000721, -0.00000859,0.05946010,-0.00040463,0.00015916,0.00016791,-0.00042309,0 .00012536,-0.00059718,-0.00042452,-0.00012685,-0.00059798,-0.00040475, -0.00015879,0.00016865,-0.00162580,-0.00152349,0.00008658,-0.00023323, -0.00001830,-0.00009321,-0.00162597,0.00152796,0.00008894,-0.00023343, 0.00001816,-0.00009333,0.00000718,-0.00000705,0.00006718,0.00000707,0. 00000707,0.00006721,-0.00021433,-0.00003728,-0.00042650,0.00006236,0.0 0044311,0.00021091,0.00024110,0.00001920,0.00013912,-0.00021442,0.0000 3703,-0.00042661,0.00006260,-0.00044296,0.00021164,0.00024120,-0.00001 910,0.00013913,-0.02017305,0.00315468,0.00572895,-0.02013926,-0.003149 18,0.00573667,0.07744529,-0.00000803,-0.08038642,0.03157772,-0.0000045 0,-0.00795791,-0.06347979,0.00000392,0.07776602,-0.20871743,-0.1182971 4,-0.08860054,-0.00979662,-0.01319461,-0.00594313,0.00360001,0.0001109 7,-0.00377966,0.00447448,0.00208172,-0.00040353,-0.00026638,0.00100741 ,-0.00246364,-0.00022955,0.00003263,0.00033059,0.00018531,0.00105123,0 .00036132,-0.00007675,-0.00011425,0.00003016,0.00015544,0.00010112,-0. 00016643,0.00124654,0.00026600,0.00059417,-0.00050902,-0.00012350,-0.0 0007711,-0.00004359,0.00001979,-0.00008978,0.00000586,-0.00009361,0.00 000136,-0.00244536,0.00160007,0.00064235,0.00007306,-0.00033148,-0.000 79393,0.00015721,-0.00004120,-0.00007899,0.00056544,-0.00042072,0.0001 5080,-0.00175520,-0.00042212,0.00026831,0.00010285,0.00076080,0.000128 88,0.00002504,-0.00005998,-0.00000179,-0.00009126,-0.00014625,-0.00002 404,0.21402834,-0.11470127,-0.14405193,-0.05744627,0.01094957,0.010031 99,0.00479626,0.00205853,-0.00537773,0.00148298,-0.02643453,-0.0111990 1,-0.01349031,0.00025936,-0.00065954,0.00151224,0.00007803,0.00007898, -0.00008076,0.00108926,-0.00037867,-0.00029534,-0.00007983,0.00008164, 0.00003265,-0.00159617,-0.00054147,-0.00080188,-0.00085437,0.00088412, -0.00037466,0.00014285,-0.00021645,0.00047588,-0.00002505,0.00008897,- 0.00013816,0.00000515,0.00006289,-0.00005194,0.00143511,-0.00041950,0. 00021460,0.00002281,0.00011711,0.00051418,-0.00015696,0.00005833,0.000 01770,-0.00057825,0.00037684,-0.00015789,0.00121449,0.00033733,-0.0001 4937,0.00003929,-0.00067924,-0.00000974,-0.00000385,0.00005453,-0.0000 0442,0.00001467,0.00010911,0.00001551,0.12666559,0.15000403,-0.0884036 2,-0.05962210,-0.07795950,-0.00730665,-0.00681083,0.00085434,-0.004535 74,0.00012639,0.00917468,-0.00010919,0.00122627,0.00520349,0.00068355, 0.00133671,-0.00180032,-0.00004330,-0.00015204,0.00005258,-0.00035353, -0.00088092,-0.00063644,0.00013233,-0.00002678,0.00000952,-0.00012957, 0.00007198,0.00036836,0.00059046,0.00013368,0.00033307,0.00149345,0.00 147300,0.00039983,0.00009715,-0.00015999,0.00045534,0.00002126,-0.0000 5614,-0.00012397,-0.00083200,-0.00028982,-0.00096083,-0.00016918,0.000 03691,-0.00049859,0.00014051,0.00011419,-0.00028531,-0.00058321,0.0000 8890,-0.00020073,-0.00058491,-0.00029511,-0.00025389,0.00003165,0.0002 1238,0.00036304,-0.00003788,0.00000611,-0.00005477,-0.00001568,-0.0000 5770,0.00000013,0.09682586,0.06373522,0.07087750,0.00447020,-0.0020794 2,-0.00040358,0.00360037,-0.00011365,-0.00377928,-0.00979704,0.0131844 3,-0.00595696,-0.20875941,0.11818620,-0.08874316,0.00018566,-0.0010507 4,0.00036243,-0.00007678,0.00011425,0.00003007,-0.00026615,-0.00101010 ,-0.00246224,-0.00022953,-0.00003230,0.00033059,0.00124642,-0.00026528 ,0.00059441,0.00015518,-0.00010118,-0.00016645,-0.00244477,-0.00159971 ,0.00064422,0.00007298,0.00033058,-0.00079418,0.00015718,0.00004113,-0 .00007904,-0.00050904,0.00012337,-0.00007716,-0.00004360,-0.00001991,- 0.00008979,0.00000584,0.00009360,0.00000125,-0.00175510,0.00042214,0.0 0026769,0.00056527,0.00042093,0.00015027,0.00010295,-0.00076058,0.0001 2968,0.00002502,0.00005998,-0.00000187,-0.00009129,0.00014620,-0.00002 419,-0.00068840,0.00045558,0.00308828,0.21407403,0.02643722,-0.0111809 0,0.01350857,-0.00206200,-0.00537989,-0.00146730,-0.01096126,0.0100346 3,-0.00480755,0.11459054,-0.14387897,0.05750410,-0.00108958,-0.0003777 5,0.00029515,0.00007995,0.00008166,-0.00003272,-0.00025853,-0.00066296 ,-0.00151392,-0.00007815,0.00007925,0.00008079,0.00085510,0.00088448,0 .00037416,0.00159614,-0.00054038,0.00080285,-0.00143636,-0.00041995,-0 .00021508,-0.00002303,0.00011654,-0.00051498,0.00015712,0.00005822,-0. 00001811,-0.00014121,-0.00021864,-0.00047519,0.00002513,0.00008931,0.0 0013856,-0.00000513,0.00006303,0.00005173,-0.00121554,0.00033772,0.000 14864,0.00057765,0.00037707,0.00015725,-0.00003916,-0.00067962,0.00001 090,0.00000379,0.00005453,0.00000429,-0.00001473,0.00010919,-0.0000156 3,-0.00045246,0.00123769,-0.00021032,-0.12654550,0.14981573,-0.0001387 4,-0.00120778,0.00518970,-0.00453340,-0.00011086,0.00917654,-0.0072955 1,0.00679925,0.00085210,-0.08854260,0.05967977,-0.07809078,-0.00035243 ,0.00088057,-0.00063779,0.00013223,0.00002672,0.00000950,0.00068414,-0 .00133781,-0.00179704,-0.00004326,0.00015198,0.00005234,0.00058949,-0. 00013419,0.00033281,-0.00013136,-0.00007099,0.00036754,-0.00083042,0.0 0028905,-0.00096091,-0.00016916,-0.00003763,-0.00049795,0.00014035,-0. 00011454,-0.00028516,0.00149391,-0.00147204,0.00040199,0.00009711,0.00 016041,0.00045501,0.00002125,0.00005593,-0.00012410,-0.00058357,0.0002 9438,-0.00025446,-0.00058392,-0.00008963,-0.00020078,0.00003171,-0.000 21123,0.00036329,-0.00003789,-0.00000624,-0.00005477,-0.00001568,0.000 05757,0.00000008,0.00308876,0.00020352,-0.00531752,0.09697900,-0.06380 620,0.07102036||-0.00006914,0.00004620,-0.00003862,0.00007084,-0.00003 231,0.00002761,0.00007177,0.00003323,0.00002595,-0.00006914,-0.0000460 7,-0.00003819,-0.00005233,0.00008713,0.00002163,-0.00001979,-0.0000147 6,-0.00002712,-0.00005447,-0.00008783,0.00001955,-0.00001908,0.0000138 1,-0.00002765,-0.00000028,0.00001328,-0.00000348,-0.00000009,-0.000013 35,-0.00000382,0.00000315,0.00005961,-0.00002124,0.00004333,-0.0000088 7,0.00000969,-0.00001033,-0.00001077,-0.00002060,0.00000252,-0.0000596 1,-0.00002307,0.00004348,0.00000863,0.00001034,-0.00001016,0.00001050, -0.00002026,0.00007290,-0.00008741,0.00008376,0.00007415,0.00009007,0. 00008030,-0.00022877,-0.00000129,-0.00020647,0.00005935,0.00000057,0.0 0011601,0.00009334,-0.00000079,0.00002671,-0.00000062,0.00000896,0.000 00446,-0.00000064,-0.00000892,0.00000451|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:19:56 2018.