Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. 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 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.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; --------------------------------------------------------- exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1 --------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09288 0.72755 0. C 0.09288 2.06961 -0.00002 C -1.13554 2.701 0.62919 C -1.23496 2.1707 2.0831 C -1.23497 0.62654 2.08312 C -1.13555 0.09619 0.62922 H 0.87341 0.0903 -0.38361 H 0.87342 2.70685 -0.38365 H -1.11018 3.80778 0.61802 H -0.38827 2.55791 2.67565 H -0.38829 0.23934 2.67568 H -1.1102 -1.01058 0.61809 H -2.15365 0.23179 2.55295 H -2.15363 2.56547 2.55292 C -4.22322 1.3986 0.99536 C -2.34624 0.61986 -0.19197 C -2.34624 2.17733 -0.19199 H -4.04764 1.39861 2.08038 H -2.38446 0.16754 -1.20133 H -2.38447 2.62963 -1.20135 H -5.27824 1.39861 0.68605 O -3.60389 2.55638 0.40762 O -3.6039 0.24082 0.40762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 estimate D2E/DX2 ! ! R2 R(1,6) 1.5178 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5508 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.5442 estimate D2E/DX2 ! ! R10 R(4,10) 1.1036 estimate D2E/DX2 ! ! R11 R(4,14) 1.1048 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,11) 1.1036 estimate D2E/DX2 ! ! R14 R(5,13) 1.1048 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5538 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0994 estimate D2E/DX2 ! ! R19 R(15,22) 1.4386 estimate D2E/DX2 ! ! R20 R(15,23) 1.4386 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1067 estimate D2E/DX2 ! ! R23 R(16,23) 1.4439 estimate D2E/DX2 ! ! R24 R(17,20) 1.1067 estimate D2E/DX2 ! ! R25 R(17,22) 1.4439 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5819 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2305 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.181 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.582 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2305 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1809 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3554 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1512 estimate D2E/DX2 ! ! A9 A(2,3,17) 105.7444 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6569 estimate D2E/DX2 ! ! A11 A(4,3,17) 109.2849 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4528 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.997 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.5249 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2577 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.5397 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.9355 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5145 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.997 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.5397 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.9356 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.5249 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2577 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5145 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3555 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.1512 estimate D2E/DX2 ! ! A27 A(1,6,16) 105.7442 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.657 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.2851 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4527 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5324 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5445 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5446 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3489 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3487 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1849 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.6955 estimate D2E/DX2 ! ! A38 A(6,16,19) 111.7874 estimate D2E/DX2 ! ! A39 A(6,16,23) 111.7608 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1227 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2191 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9667 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6955 estimate D2E/DX2 ! ! A44 A(3,17,20) 111.7876 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.7604 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1226 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2192 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9669 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4736 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4736 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0516 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0515 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.5232 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.908 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.0678 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.6006 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7843 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -121.8084 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.5231 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.9079 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -59.0677 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.6006 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7842 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 121.8086 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7229 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.9583 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -176.7229 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.6432 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -56.962 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 59.3569 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 59.516 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -178.8028 estimate D2E/DX2 ! ! D25 D(17,3,4,14) -62.4839 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 55.9448 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -71.6855 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 172.2471 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -59.3322 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 173.0374 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 56.97 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.7041 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 51.0737 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -64.9937 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 121.0746 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.998 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -121.0744 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.9275 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.9982 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.9274 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7228 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.6432 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -59.516 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.9584 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 56.962 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 178.8029 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 176.7228 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.3568 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 62.484 estimate D2E/DX2 ! ! D53 D(1,6,16,17) -55.9457 estimate D2E/DX2 ! ! D54 D(1,6,16,19) 71.6847 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -172.2479 estimate D2E/DX2 ! ! D56 D(5,6,16,17) 59.3314 estimate D2E/DX2 ! ! D57 D(5,6,16,19) -173.0382 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -56.9709 estimate D2E/DX2 ! ! D59 D(12,6,16,17) -178.7048 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -51.0744 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 64.993 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 100.3264 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -133.5113 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -18.4485 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -100.3257 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 133.512 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 18.4491 estimate D2E/DX2 ! ! D68 D(6,16,17,3) 0.0006 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.3171 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -120.3613 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.3158 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0007 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.3223 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.3628 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.3207 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0009 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 107.7655 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -11.2251 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -131.4976 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -107.7669 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 11.2236 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 131.4961 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092879 0.727554 0.000000 2 6 0 0.092883 2.069613 -0.000020 3 6 0 -1.135538 2.701004 0.629185 4 6 0 -1.234962 2.170698 2.083095 5 6 0 -1.234970 0.626540 2.083117 6 6 0 -1.135548 0.096191 0.629223 7 1 0 0.873409 0.090302 -0.383614 8 1 0 0.873418 2.706849 -0.383653 9 1 0 -1.110184 3.807778 0.618023 10 1 0 -0.388274 2.557907 2.675647 11 1 0 -0.388286 0.239340 2.675681 12 1 0 -1.110204 -1.010583 0.618092 13 1 0 -2.153646 0.231794 2.552950 14 1 0 -2.153635 2.565466 2.552918 15 6 0 -4.223224 1.398603 0.995360 16 6 0 -2.346244 0.619856 -0.191973 17 6 0 -2.346243 2.177325 -0.191988 18 1 0 -4.047638 1.398605 2.080376 19 1 0 -2.384458 0.167535 -1.201325 20 1 0 -2.384469 2.629625 -1.201350 21 1 0 -5.278237 1.398606 0.686052 22 8 0 -3.603886 2.556376 0.407616 23 8 0 -3.603898 0.240822 0.407619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.408192 1.517752 0.000000 4 C 2.860963 2.472399 1.550795 0.000000 5 C 2.472400 2.860964 2.535193 1.544158 0.000000 6 C 1.517753 2.408191 2.604813 2.535194 1.550794 7 H 1.078182 2.161952 3.446360 3.854598 3.289008 8 H 2.161953 1.078183 2.249840 3.289007 3.854600 9 H 3.364089 2.202400 1.107121 2.200463 3.504618 10 H 3.277314 2.762089 2.183320 1.103598 2.190471 11 H 2.762090 3.277316 3.287297 2.190471 1.103599 12 H 2.202400 3.364088 3.711690 3.504618 2.200463 13 H 3.436598 3.865505 3.291567 2.196382 1.104777 14 H 3.865506 3.436598 2.180743 1.104778 2.196382 15 C 4.479932 4.479935 3.371074 3.272462 3.272455 16 C 2.449035 2.843938 2.543872 2.969174 2.531997 17 C 2.843943 2.449038 1.553825 2.531994 2.969169 18 H 4.682110 4.682116 3.504643 2.916724 2.916709 19 H 2.809627 3.346379 3.365863 4.015149 3.509924 20 H 3.346396 2.809641 2.217156 3.509923 4.015149 21 H 5.456177 5.456178 4.342975 4.346945 4.346940 22 O 4.144492 3.750894 2.482489 2.927077 3.484729 23 O 3.750896 4.144495 3.492046 3.484752 2.927096 6 7 8 9 10 6 C 0.000000 7 H 2.249840 0.000000 8 H 3.446360 2.616547 0.000000 9 H 3.711691 4.330998 2.479935 0.000000 10 H 3.287296 4.127953 3.312607 2.513394 0.000000 11 H 2.183319 3.312608 4.127956 4.181966 2.318567 12 H 1.107120 2.479936 4.330999 4.818361 4.181966 13 H 2.180742 4.219774 4.890056 4.197668 2.922738 14 H 3.291568 4.890056 4.219773 2.525064 1.769638 15 C 3.371065 5.439567 5.439572 3.954431 4.344444 16 C 1.553825 3.268535 3.841680 3.513799 3.976548 17 C 2.543873 3.841685 3.268539 2.200531 3.493110 18 H 3.504625 5.656820 5.656831 4.070777 3.884491 19 H 2.217154 3.359809 4.210755 4.264407 4.972881 20 H 3.365871 4.210775 3.359824 2.514352 4.361312 21 H 4.342970 6.379545 6.379548 4.814707 5.405017 22 O 3.492036 5.172401 4.549176 2.798004 3.934988 23 O 2.482494 4.549174 5.172404 4.357299 4.566516 11 12 13 14 15 11 H 0.000000 12 H 2.513393 0.000000 13 H 1.769637 2.525064 0.000000 14 H 2.922737 4.197669 2.333672 0.000000 15 C 4.344435 3.954415 2.840895 2.840907 0.000000 16 C 3.493112 2.200530 2.778901 3.370003 2.353563 17 C 3.976545 3.513798 3.369995 2.778896 2.353563 18 H 3.884474 4.070747 2.274199 2.274227 1.099132 19 H 4.361311 2.514352 3.761912 4.460683 3.118014 20 H 4.972884 4.264415 4.460677 3.761905 3.118007 21 H 5.405011 4.814697 3.822280 3.822288 1.099420 22 O 4.566493 4.357287 3.479847 2.589523 1.438562 23 O 3.935005 2.798003 2.589548 3.479876 1.438562 16 17 18 19 20 16 C 0.000000 17 C 1.557469 0.000000 18 H 2.943597 2.943601 0.000000 19 H 1.106728 2.249328 3.879596 0.000000 20 H 2.249328 1.106729 3.879596 2.462090 0.000000 21 H 3.158158 3.158156 1.859708 3.667654 3.667641 22 O 2.385640 1.443908 2.082180 3.127660 2.020177 23 O 1.443908 2.385638 2.082182 2.020175 3.127646 21 22 23 21 H 0.000000 22 O 2.054607 0.000000 23 O 2.054605 2.315554 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 -2.021419 0.671045 -0.658874 2 6 0 -2.021423 -0.671014 -0.658894 3 6 0 -0.793002 -1.302405 -0.029689 4 6 0 -0.693578 -0.772099 1.424221 5 6 0 -0.693570 0.772059 1.424243 6 6 0 -0.792992 1.302408 -0.029651 7 1 0 -2.801949 1.308297 -1.042488 8 1 0 -2.801958 -1.308250 -1.042527 9 1 0 -0.818356 -2.409179 -0.040851 10 1 0 -1.540266 -1.159308 2.016773 11 1 0 -1.540254 1.159259 2.016807 12 1 0 -0.818336 2.409182 -0.040782 13 1 0 0.225106 1.166805 1.894076 14 1 0 0.225095 -1.166867 1.894044 15 6 0 2.294684 -0.000004 0.336486 16 6 0 0.417704 0.778743 -0.850847 17 6 0 0.417703 -0.778726 -0.850862 18 1 0 2.119098 -0.000006 1.421502 19 1 0 0.455918 1.231064 -1.860199 20 1 0 0.455929 -1.231026 -1.860224 21 1 0 3.349697 -0.000007 0.027178 22 8 0 1.675346 -1.157777 -0.251258 23 8 0 1.675358 1.157777 -0.251255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948894 1.1848354 1.0821043 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 675.1255891067 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) = -500.580172081 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06637 -0.98002 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74031 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50801 -0.49502 -0.47924 Alpha occ. eigenvalues -- -0.44839 -0.43075 -0.42883 -0.40656 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35266 -0.32931 Alpha occ. eigenvalues -- -0.32197 -0.30264 -0.30193 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13834 0.14129 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22473 0.22575 0.24147 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27974 0.31420 0.34448 0.39518 Alpha virt. eigenvalues -- 0.42257 0.48623 0.49997 0.51477 0.53133 Alpha virt. eigenvalues -- 0.54809 0.55665 0.56261 0.59279 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62279 0.63955 0.64067 0.66154 Alpha virt. eigenvalues -- 0.67636 0.67879 0.71029 0.71286 0.76817 Alpha virt. eigenvalues -- 0.79115 0.80529 0.80978 0.82926 0.83010 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85293 0.85983 0.86571 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94216 0.96162 1.03117 1.03664 Alpha virt. eigenvalues -- 1.07408 1.10334 1.11334 1.16166 1.17368 Alpha virt. eigenvalues -- 1.20414 1.22194 1.25954 1.30556 1.33183 Alpha virt. eigenvalues -- 1.37712 1.39370 1.49000 1.49428 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58960 1.63593 1.64063 1.67747 Alpha virt. eigenvalues -- 1.69804 1.71822 1.73112 1.76142 1.77602 Alpha virt. eigenvalues -- 1.79276 1.82327 1.82691 1.86575 1.89710 Alpha virt. eigenvalues -- 1.92380 1.93219 1.96645 1.99088 2.00896 Alpha virt. eigenvalues -- 2.02535 2.04852 2.05059 2.07261 2.10156 Alpha virt. eigenvalues -- 2.11852 2.12467 2.18815 2.19877 2.20259 Alpha virt. eigenvalues -- 2.23601 2.25154 2.30640 2.35094 2.37156 Alpha virt. eigenvalues -- 2.38493 2.40628 2.42822 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47302 2.53449 2.57486 2.60870 2.66161 Alpha virt. eigenvalues -- 2.66687 2.69708 2.69728 2.73103 2.77425 Alpha virt. eigenvalues -- 2.78656 2.82343 2.87190 2.89516 2.91321 Alpha virt. eigenvalues -- 2.99831 3.15205 3.99732 4.17095 4.18437 Alpha virt. eigenvalues -- 4.26438 4.28149 4.41674 4.42829 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70937 5.02846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984003 0.652723 -0.049411 -0.034157 -0.027298 0.343018 2 C 0.652723 4.984001 0.343019 -0.027298 -0.034157 -0.049411 3 C -0.049411 0.343019 5.068141 0.345121 -0.039864 0.008549 4 C -0.034157 -0.027298 0.345121 5.092605 0.356053 -0.039864 5 C -0.027298 -0.034157 -0.039864 0.356053 5.092604 0.345121 6 C 0.343018 -0.049411 0.008549 -0.039864 0.345121 5.068142 7 H 0.367384 -0.047088 0.005331 -0.000178 0.003722 -0.044063 8 H -0.047088 0.367384 -0.044063 0.003722 -0.000178 0.005331 9 H 0.006465 -0.033896 0.369550 -0.040281 0.005116 -0.000038 10 H 0.002035 -0.004724 -0.030136 0.368143 -0.031222 0.001718 11 H -0.004724 0.002035 0.001718 -0.031222 0.368143 -0.030136 12 H -0.033896 0.006465 -0.000038 0.005116 -0.040281 0.369550 13 H 0.005231 0.000926 0.001512 -0.034268 0.360271 -0.033153 14 H 0.000926 0.005231 -0.033153 0.360271 -0.034268 0.001512 15 C -0.000136 -0.000136 0.000735 0.000533 0.000533 0.000734 16 C -0.036261 -0.016828 -0.046600 -0.024026 -0.025012 0.344453 17 C -0.016828 -0.036261 0.344453 -0.025012 -0.024026 -0.046600 18 H -0.000114 -0.000114 0.002592 -0.000999 -0.000999 0.002592 19 H 0.001914 0.001162 0.003152 0.000035 0.005562 -0.057171 20 H 0.001162 0.001914 -0.057171 0.005562 0.000035 0.003152 21 H 0.000015 0.000015 -0.000398 0.000144 0.000144 -0.000398 22 O 0.000857 0.002648 -0.046730 -0.002143 0.000941 -0.001102 23 O 0.002648 0.000857 -0.001101 0.000941 -0.002142 -0.046729 7 8 9 10 11 12 1 C 0.367384 -0.047088 0.006465 0.002035 -0.004724 -0.033896 2 C -0.047088 0.367384 -0.033896 -0.004724 0.002035 0.006465 3 C 0.005331 -0.044063 0.369550 -0.030136 0.001718 -0.000038 4 C -0.000178 0.003722 -0.040281 0.368143 -0.031222 0.005116 5 C 0.003722 -0.000178 0.005116 -0.031222 0.368143 -0.040281 6 C -0.044063 0.005331 -0.000038 0.001718 -0.030136 0.369550 7 H 0.592856 -0.006087 -0.000115 -0.000009 0.000542 -0.006158 8 H -0.006087 0.592857 -0.006158 0.000542 -0.000009 -0.000115 9 H -0.000115 -0.006158 0.608500 -0.002429 -0.000147 0.000001 10 H -0.000009 0.000542 -0.002429 0.593574 -0.011334 -0.000147 11 H 0.000542 -0.000009 -0.000147 -0.011334 0.593573 -0.002429 12 H -0.006158 -0.000115 0.000001 -0.000147 -0.002429 0.608500 13 H -0.000204 0.000021 -0.000133 0.004334 -0.035496 -0.001190 14 H 0.000021 -0.000204 -0.001190 -0.035496 0.004334 -0.000133 15 C 0.000001 0.000001 -0.000360 0.000028 0.000028 -0.000360 16 C 0.002530 -0.000007 0.005106 0.000180 0.004389 -0.035572 17 C -0.000007 0.002530 -0.035572 0.004389 0.000180 0.005106 18 H 0.000001 0.000001 0.000075 0.000003 0.000003 0.000075 19 H 0.000256 0.000006 -0.000130 0.000008 -0.000132 -0.004830 20 H 0.000006 0.000256 -0.004830 -0.000132 0.000008 -0.000130 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 22 O 0.000003 -0.000059 0.000922 0.000184 -0.000018 -0.000068 23 O -0.000059 0.000003 -0.000068 -0.000018 0.000184 0.000922 13 14 15 16 17 18 1 C 0.005231 0.000926 -0.000136 -0.036261 -0.016828 -0.000114 2 C 0.000926 0.005231 -0.000136 -0.016828 -0.036261 -0.000114 3 C 0.001512 -0.033153 0.000735 -0.046600 0.344453 0.002592 4 C -0.034268 0.360271 0.000533 -0.024026 -0.025012 -0.000999 5 C 0.360271 -0.034268 0.000533 -0.025012 -0.024026 -0.000999 6 C -0.033153 0.001512 0.000734 0.344453 -0.046600 0.002592 7 H -0.000204 0.000021 0.000001 0.002530 -0.000007 0.000001 8 H 0.000021 -0.000204 0.000001 -0.000007 0.002530 0.000001 9 H -0.000133 -0.001190 -0.000360 0.005106 -0.035572 0.000075 10 H 0.004334 -0.035496 0.000028 0.000180 0.004389 0.000003 11 H -0.035496 0.004334 0.000028 0.004389 0.000180 0.000003 12 H -0.001190 -0.000133 -0.000360 -0.035572 0.005106 0.000075 13 H 0.592678 -0.010887 -0.000876 -0.010012 0.002703 0.000133 14 H -0.010887 0.592677 -0.000876 0.002703 -0.010013 0.000133 15 C -0.000876 -0.000876 4.660950 -0.053668 -0.053668 0.347661 16 C -0.010012 0.002703 -0.053668 4.901047 0.326146 0.002400 17 C 0.002703 -0.010013 -0.053668 0.326146 4.901049 0.002400 18 H 0.000133 0.000133 0.347661 0.002400 0.002400 0.684263 19 H 0.000240 -0.000033 0.005781 0.374889 -0.034083 -0.000562 20 H -0.000033 0.000240 0.005781 -0.034083 0.374889 -0.000562 21 H 0.000142 0.000142 0.371793 0.002737 0.002737 -0.062524 22 O -0.000406 0.010292 0.254734 -0.031240 0.219218 -0.052597 23 O 0.010291 -0.000406 0.254735 0.219218 -0.031241 -0.052596 19 20 21 22 23 1 C 0.001914 0.001162 0.000015 0.000857 0.002648 2 C 0.001162 0.001914 0.000015 0.002648 0.000857 3 C 0.003152 -0.057171 -0.000398 -0.046730 -0.001101 4 C 0.000035 0.005562 0.000144 -0.002143 0.000941 5 C 0.005562 0.000035 0.000144 0.000941 -0.002142 6 C -0.057171 0.003152 -0.000398 -0.001102 -0.046729 7 H 0.000256 0.000006 0.000000 0.000003 -0.000059 8 H 0.000006 0.000256 0.000000 -0.000059 0.000003 9 H -0.000130 -0.004830 -0.000002 0.000922 -0.000068 10 H 0.000008 -0.000132 -0.000002 0.000184 -0.000018 11 H -0.000132 0.000008 -0.000002 -0.000018 0.000184 12 H -0.004830 -0.000130 -0.000002 -0.000068 0.000922 13 H 0.000240 -0.000033 0.000142 -0.000406 0.010291 14 H -0.000033 0.000240 0.000142 0.010292 -0.000406 15 C 0.005781 0.005781 0.371793 0.254734 0.254735 16 C 0.374889 -0.034083 0.002737 -0.031240 0.219218 17 C -0.034083 0.374889 0.002737 0.219218 -0.031241 18 H -0.000562 -0.000562 -0.062524 -0.052597 -0.052596 19 H 0.607805 -0.005353 0.000197 0.002535 -0.044310 20 H -0.005353 0.607806 0.000197 -0.044310 0.002535 21 H 0.000197 0.000197 0.604620 -0.034354 -0.034354 22 O 0.002535 -0.044310 -0.034354 8.286424 -0.046035 23 O -0.044310 0.002535 -0.034354 -0.046035 8.286423 Mulliken charges: 1 1 C -0.118468 2 C -0.118467 3 C -0.145209 4 C -0.278798 5 C -0.278798 6 C -0.145210 7 H 0.131316 8 H 0.131316 9 H 0.129616 10 H 0.140513 11 H 0.140513 12 H 0.129616 13 H 0.148177 14 H 0.148178 15 C 0.206058 16 C 0.127512 17 C 0.127512 18 H 0.128737 19 H 0.143063 20 H 0.143062 21 H 0.149153 22 O -0.519696 23 O -0.519696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012848 2 C 0.012848 3 C -0.015593 4 C 0.009893 5 C 0.009892 6 C -0.015593 15 C 0.483947 16 C 0.270575 17 C 0.270574 22 O -0.519696 23 O -0.519696 Electronic spatial extent (au): = 1324.7006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3630 Y= 0.0000 Z= 0.1174 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5430 YY= -66.7324 ZZ= -63.3255 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= -1.8655 ZZ= 1.5415 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2882 YYY= 0.0002 ZZZ= -2.7000 XYY= -9.5742 XXY= -0.0001 XXZ= 1.7892 XZZ= 6.5558 YZZ= 0.0000 YYZ= -2.7134 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8363 YYYY= -450.9237 ZZZZ= -383.4921 XXXY= -0.0005 XXXZ= 15.5642 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -8.5392 ZZZY= 0.0001 XXYY= -233.9912 XXZZ= -209.4159 YYZZ= -136.5646 XXYZ= 0.0001 YYXZ= 4.0885 ZZXY= 0.0001 N-N= 6.751255891067D+02 E-N=-2.515415586728D+03 KE= 4.958029906572D+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 -0.004565215 0.001291361 0.002526904 2 6 -0.004564437 -0.001290865 0.002526377 3 6 0.002708200 0.001783003 -0.004833551 4 6 -0.003389295 0.007562129 0.007560391 5 6 -0.003388459 -0.007561649 0.007560319 6 6 0.002708244 -0.001782810 -0.004834170 7 1 0.006955417 0.000394047 -0.003527232 8 1 0.006954978 -0.000394595 -0.003527003 9 1 -0.000202990 -0.008640524 -0.001003605 10 1 -0.003992025 -0.000771900 -0.004260788 11 1 -0.003992166 0.000771780 -0.004260792 12 1 -0.000202846 0.008640168 -0.001003789 13 1 0.005275045 0.001213799 -0.002939437 14 1 0.005275605 -0.001214144 -0.002939754 15 6 0.018833434 -0.000000361 -0.023539505 16 6 -0.012797973 -0.007479253 0.002899822 17 6 -0.012797243 0.007479769 0.002898904 18 1 -0.007517453 0.000000022 -0.000025688 19 1 0.006815913 0.006244230 0.006208441 20 1 0.006816036 -0.006244172 0.006208943 21 1 0.001359434 0.000000115 0.009518742 22 8 -0.003146309 -0.013101631 0.004393005 23 8 -0.003145894 0.013101481 0.004393465 ------------------------------------------------------------------- Cartesian Forces: Max 0.023539505 RMS 0.006549166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085073 RMS 0.003037920 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 --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09517 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12058 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23749 0.24145 Eigenvalues --- 0.25430 0.25781 0.27141 0.27707 0.27807 Eigenvalues --- 0.29933 0.32907 0.32907 0.32949 0.32949 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33746 Eigenvalues --- 0.33778 0.36126 0.36215 0.36215 0.36261 Eigenvalues --- 0.39138 0.39355 0.50940 RFO step: Lambda=-7.82846396D-03 EMin= 3.62534065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388224 RMS(Int)= 0.00060904 Iteration 2 RMS(Cart)= 0.00054986 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R2 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R3 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R4 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R5 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R6 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R7 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R8 2.93630 -0.00194 0.00000 -0.00706 -0.00694 2.92936 R9 2.91804 0.00362 0.00000 0.01762 0.01738 2.93542 R10 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R11 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R12 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R15 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R16 2.93630 -0.00194 0.00000 -0.00706 -0.00695 2.92936 R17 2.07706 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R18 2.07760 -0.00398 0.00000 -0.01153 -0.01153 2.06607 R19 2.71849 -0.01308 0.00000 -0.03317 -0.03303 2.68545 R20 2.71849 -0.01309 0.00000 -0.03317 -0.03303 2.68545 R21 2.94319 -0.00463 0.00000 -0.01543 -0.01525 2.92794 R22 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R23 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 R24 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R25 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 A1 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A2 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A3 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A4 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A5 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A6 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A7 1.87371 0.00151 0.00000 0.01260 0.01262 1.88633 A8 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A9 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A10 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93446 A11 1.90738 -0.00101 0.00000 -0.00725 -0.00728 1.90010 A12 1.92777 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A13 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A14 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A15 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A16 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A17 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A18 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A21 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A22 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A23 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A24 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A25 1.87371 0.00151 0.00000 0.01260 0.01262 1.88633 A26 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A27 1.84558 0.00090 0.00000 0.01519 0.01521 1.86079 A28 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93447 A29 1.90738 -0.00101 0.00000 -0.00726 -0.00728 1.90011 A30 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A31 2.01642 -0.00803 0.00000 -0.07547 -0.07540 1.94102 A32 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A33 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A34 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A35 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A36 1.87073 0.00349 0.00000 0.01805 0.01780 1.88853 A37 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A38 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A39 1.95059 0.00337 0.00000 0.03618 0.03608 1.98667 A40 1.99182 -0.00099 0.00000 -0.03063 -0.03177 1.96005 A41 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A42 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A43 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A44 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A45 1.95059 0.00337 0.00000 0.03618 0.03608 1.98666 A46 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A47 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A48 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A49 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A50 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90294 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12504 0.00083 0.00000 0.00550 0.00529 3.13033 D3 -3.12504 -0.00083 0.00000 -0.00550 -0.00529 -3.13033 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00397 -0.00085 0.00000 -0.00792 -0.00801 -1.01197 D6 -3.13999 -0.00111 0.00000 -0.01263 -0.01252 3.13068 D7 1.03093 -0.00086 0.00000 -0.00286 -0.00262 1.02830 D8 2.12233 -0.00018 0.00000 -0.00342 -0.00352 2.11881 D9 -0.01369 -0.00044 0.00000 -0.00814 -0.00804 -0.02173 D10 -2.12596 -0.00019 0.00000 0.00164 0.00186 -2.12410 D11 1.00397 0.00085 0.00000 0.00792 0.00801 1.01197 D12 3.13998 0.00111 0.00000 0.01264 0.01252 -3.13068 D13 -1.03093 0.00086 0.00000 0.00286 0.00262 -1.02830 D14 -2.12233 0.00018 0.00000 0.00342 0.00352 -2.11881 D15 0.01369 0.00044 0.00000 0.00814 0.00804 0.02173 D16 2.12596 0.00019 0.00000 -0.00164 -0.00186 2.12410 D17 -0.95510 -0.00014 0.00000 -0.00553 -0.00567 -0.96076 D18 1.16864 -0.00019 0.00000 -0.00833 -0.00834 1.16030 D19 -3.08440 -0.00086 0.00000 -0.01391 -0.01394 -3.09834 D20 -3.11791 0.00020 0.00000 0.00002 -0.00013 -3.11804 D21 -0.99417 0.00015 0.00000 -0.00278 -0.00280 -0.99697 D22 1.03597 -0.00052 0.00000 -0.00835 -0.00840 1.02757 D23 1.03875 0.00120 0.00000 0.01524 0.01516 1.05391 D24 -3.12070 0.00115 0.00000 0.01244 0.01249 -3.10820 D25 -1.09055 0.00048 0.00000 0.00686 0.00689 -1.08366 D26 0.97642 -0.00050 0.00000 -0.00039 -0.00025 0.97617 D27 -1.25115 0.00280 0.00000 0.07076 0.07027 -1.18088 D28 3.00628 -0.00025 0.00000 0.01846 0.01868 3.02496 D29 -1.03554 -0.00224 0.00000 -0.01946 -0.01938 -1.05492 D30 3.02007 0.00106 0.00000 0.05169 0.05113 3.07120 D31 0.99431 -0.00199 0.00000 -0.00061 -0.00045 0.99386 D32 3.11897 -0.00130 0.00000 -0.01227 -0.01219 3.10678 D33 0.89140 0.00201 0.00000 0.05888 0.05832 0.94973 D34 -1.13435 -0.00105 0.00000 0.00658 0.00674 -1.12762 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11315 -0.00124 0.00000 -0.01680 -0.01683 2.09632 D37 -2.11181 -0.00003 0.00000 -0.00039 -0.00031 -2.11212 D38 -2.11315 0.00124 0.00000 0.01679 0.01683 -2.09631 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05822 0.00121 0.00000 0.01641 0.01652 2.07474 D41 2.11182 0.00003 0.00000 0.00038 0.00031 2.11213 D42 -2.05822 -0.00121 0.00000 -0.01641 -0.01652 -2.07474 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95509 0.00014 0.00000 0.00553 0.00567 0.96076 D45 3.11791 -0.00020 0.00000 -0.00002 0.00013 3.11804 D46 -1.03875 -0.00120 0.00000 -0.01524 -0.01516 -1.05391 D47 -1.16864 0.00019 0.00000 0.00833 0.00834 -1.16031 D48 0.99417 -0.00015 0.00000 0.00278 0.00280 0.99697 D49 3.12070 -0.00115 0.00000 -0.01244 -0.01249 3.10820 D50 3.08439 0.00086 0.00000 0.01391 0.01394 3.09834 D51 -1.03597 0.00052 0.00000 0.00835 0.00840 -1.02757 D52 1.09055 -0.00048 0.00000 -0.00686 -0.00689 1.08366 D53 -0.97644 0.00050 0.00000 0.00040 0.00025 -0.97618 D54 1.25113 -0.00280 0.00000 -0.07076 -0.07026 1.18087 D55 -3.00629 0.00025 0.00000 -0.01846 -0.01868 -3.02497 D56 1.03553 0.00224 0.00000 0.01947 0.01939 1.05491 D57 -3.02009 -0.00106 0.00000 -0.05169 -0.05113 -3.07122 D58 -0.99433 0.00199 0.00000 0.00061 0.00046 -0.99387 D59 -3.11899 0.00130 0.00000 0.01228 0.01220 -3.10679 D60 -0.89142 -0.00201 0.00000 -0.05888 -0.05832 -0.94974 D61 1.13434 0.00105 0.00000 -0.00658 -0.00674 1.12761 D62 1.75103 0.00344 0.00000 0.02887 0.02899 1.78002 D63 -2.33021 -0.00478 0.00000 -0.04378 -0.04421 -2.37443 D64 -0.32199 -0.00048 0.00000 0.00140 0.00122 -0.32077 D65 -1.75101 -0.00344 0.00000 -0.02888 -0.02900 -1.78001 D66 2.33022 0.00478 0.00000 0.04377 0.04421 2.37444 D67 0.32200 0.00048 0.00000 -0.00141 -0.00122 0.32077 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.20465 -0.00444 0.00000 -0.07608 -0.07575 2.12890 D70 -2.10070 -0.00324 0.00000 -0.04079 -0.04062 -2.14133 D71 -2.20463 0.00444 0.00000 0.07608 0.07574 -2.12888 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 1.97785 0.00120 0.00000 0.03529 0.03512 2.01297 D74 2.10073 0.00324 0.00000 0.04078 0.04062 2.14134 D75 -1.97782 -0.00121 0.00000 -0.03530 -0.03513 -2.01295 D76 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D77 1.88086 0.00144 0.00000 0.01815 0.01821 1.89908 D78 -0.19592 0.00027 0.00000 0.00330 0.00316 -0.19276 D79 -2.29507 0.00108 0.00000 0.01869 0.01952 -2.27554 D80 -1.88089 -0.00144 0.00000 -0.01814 -0.01821 -1.89909 D81 0.19589 -0.00027 0.00000 -0.00329 -0.00315 0.19274 D82 2.29504 -0.00108 0.00000 -0.01868 -0.01952 2.27552 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133753 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-4.217696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093470 0.730288 -0.006339 2 6 0 0.093474 2.066881 -0.006359 3 6 0 -1.134701 2.690529 0.633363 4 6 0 -1.231119 2.175297 2.093457 5 6 0 -1.231126 0.621940 2.093478 6 6 0 -1.134710 0.106666 0.633400 7 1 0 0.890666 0.111749 -0.410224 8 1 0 0.890675 2.685403 -0.410261 9 1 0 -1.108866 3.783478 0.607452 10 1 0 -0.383211 2.569561 2.662965 11 1 0 -0.383221 0.227685 2.662999 12 1 0 -1.108884 -0.986284 0.607519 13 1 0 -2.136322 0.217948 2.559446 14 1 0 -2.136312 2.579309 2.559414 15 6 0 -4.240985 1.398604 0.968956 16 6 0 -2.360142 0.623891 -0.162690 17 6 0 -2.360140 2.173291 -0.162707 18 1 0 -4.118417 1.398610 2.059339 19 1 0 -2.341908 0.208907 -1.174194 20 1 0 -2.341915 2.588252 -1.174220 21 1 0 -5.298036 1.398606 0.689693 22 8 0 -3.624605 2.549768 0.408268 23 8 0 -3.624615 0.247431 0.408278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336593 0.000000 3 C 2.400035 1.518748 0.000000 4 C 2.872583 2.485061 1.551333 0.000000 5 C 2.485061 2.872583 2.533830 1.553358 0.000000 6 C 1.518748 2.400035 2.583863 2.533830 1.551332 7 H 1.086846 2.149689 3.441118 3.876676 3.321268 8 H 2.149688 1.086846 2.278447 3.321267 3.876677 9 H 3.338312 2.183825 1.093561 2.193035 3.495504 10 H 3.276482 2.757754 2.167638 1.094866 2.199205 11 H 2.757754 3.276484 3.278680 2.199205 1.094866 12 H 2.183826 3.338312 3.676994 3.495504 2.193035 13 H 3.437691 3.869612 3.290395 2.206299 1.095315 14 H 3.869612 3.437691 2.173768 1.095315 2.206298 15 C 4.492811 4.492813 3.380931 3.305609 3.305603 16 C 2.460890 2.850770 2.531087 2.961715 2.522891 17 C 2.850774 2.460892 1.550150 2.522889 2.961712 18 H 4.738531 4.738536 3.550355 2.990133 2.990122 19 H 2.750780 3.278260 3.298948 3.972163 3.475933 20 H 3.278274 2.750791 2.176048 3.475933 3.972164 21 H 5.477175 5.477177 4.359541 4.371912 4.371908 22 O 4.160107 3.772163 2.504018 2.951079 3.505025 23 O 3.772164 4.160110 3.495578 3.505042 2.951093 6 7 8 9 10 6 C 0.000000 7 H 2.278448 0.000000 8 H 3.441117 2.573653 0.000000 9 H 3.676994 4.302951 2.497934 0.000000 10 H 3.278679 4.136193 3.328801 2.495056 0.000000 11 H 2.167638 3.328802 4.136195 4.170791 2.341876 12 H 1.093561 2.497935 4.302951 4.769762 4.170791 13 H 2.173768 4.241801 4.906139 4.192726 2.934995 14 H 3.290395 4.906139 4.241800 2.513130 1.756184 15 C 3.380924 5.467356 5.467360 3.953287 4.373012 16 C 1.550150 3.300199 3.857321 3.484509 3.959573 17 C 2.531087 3.857325 3.300202 2.179801 3.471268 18 H 3.550342 5.731114 5.731121 4.105237 3.960714 19 H 2.176046 3.323045 4.143213 4.179977 4.912532 20 H 3.298954 4.143228 3.323057 2.474537 4.308232 21 H 4.359537 6.416062 6.416064 4.821153 5.424062 22 O 3.495570 5.196300 4.590875 2.809032 3.948505 23 O 2.504021 4.590874 5.196302 4.344226 4.580678 11 12 13 14 15 11 H 0.000000 12 H 2.495056 0.000000 13 H 1.756184 2.513130 0.000000 14 H 2.934995 4.192726 2.361361 0.000000 15 C 4.373006 3.953275 2.890193 2.890202 0.000000 16 C 3.471270 2.179801 2.761324 3.359108 2.327740 17 C 3.959571 3.484509 3.359104 2.761321 2.327741 18 H 3.960702 4.105215 2.360671 2.360691 1.097251 19 H 4.308231 2.474536 3.739307 4.427290 3.100800 20 H 4.912536 4.179984 4.427287 3.739301 3.100795 21 H 5.424057 4.821146 3.858285 3.858291 1.093318 22 O 4.580660 4.344216 3.504274 2.615973 1.421081 23 O 3.948518 2.809030 2.615991 3.504295 1.421081 16 17 18 19 20 16 C 0.000000 17 C 1.549400 0.000000 18 H 2.937539 2.937543 0.000000 19 H 1.093473 2.209579 3.876482 0.000000 20 H 2.209579 1.093473 3.876482 2.379344 0.000000 21 H 3.155624 3.155623 1.807604 3.691633 3.691623 22 O 2.373576 1.437574 2.072450 3.103083 2.037411 23 O 1.437574 2.373575 2.072452 2.037410 3.103073 21 22 23 21 H 0.000000 22 O 2.050547 0.000000 23 O 2.050545 2.302337 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 -2.027683 0.668310 -0.668286 2 6 0 -2.027686 -0.668283 -0.668305 3 6 0 -0.799510 -1.291930 -0.028584 4 6 0 -0.703092 -0.776699 1.431510 5 6 0 -0.703087 0.776659 1.431531 6 6 0 -0.799503 1.291932 -0.028547 7 1 0 -2.824879 1.286848 -1.072171 8 1 0 -2.824886 -1.286805 -1.072207 9 1 0 -0.825344 -2.384880 -0.054495 10 1 0 -1.551001 -1.170963 2.001018 11 1 0 -1.550992 1.170914 2.001052 12 1 0 -0.825329 2.384882 -0.054428 13 1 0 0.202109 1.180651 1.897499 14 1 0 0.202101 -1.180710 1.897467 15 6 0 2.306773 -0.000004 0.307009 16 6 0 0.425930 0.774708 -0.824637 17 6 0 0.425928 -0.774691 -0.824654 18 1 0 2.184205 -0.000010 1.397392 19 1 0 0.407695 1.189692 -1.836141 20 1 0 0.407704 -1.189652 -1.836167 21 1 0 3.363824 -0.000005 0.027747 22 8 0 1.690394 -1.151167 -0.253679 23 8 0 1.690403 1.151169 -0.253669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132055 1.1749539 1.0760686 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 675.8582528826 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584501040 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.002327897 -0.003876121 0.000505731 2 6 -0.002327726 0.003876142 0.000505449 3 6 0.000825541 0.000360630 -0.001048104 4 6 0.000472256 0.000855722 0.001456579 5 6 0.000472312 -0.000855677 0.001456642 6 6 0.000825593 -0.000360726 -0.001048331 7 1 0.000589340 0.000878412 -0.000155444 8 1 0.000589317 -0.000878434 -0.000155418 9 1 -0.000140944 0.000328677 0.000212122 10 1 0.000095684 -0.000523705 0.000124863 11 1 0.000095663 0.000523724 0.000124852 12 1 -0.000140887 -0.000328676 0.000212144 13 1 -0.000185066 0.000445141 -0.000573481 14 1 -0.000185022 -0.000445155 -0.000573482 15 6 0.008415343 -0.000000071 -0.007936695 16 6 -0.004596108 -0.002817457 0.001436043 17 6 -0.004595969 0.002817442 0.001436092 18 1 -0.001886217 -0.000000039 0.002511068 19 1 0.000665691 0.000473779 -0.000642111 20 1 0.000665812 -0.000473744 -0.000642005 21 1 -0.002140542 0.000000082 0.001958274 22 8 0.002406715 -0.005048857 0.000417452 23 8 0.002407110 0.005048912 0.000417759 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415343 RMS 0.002203881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123445 RMS 0.000931711 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6822D-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 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08832 0.09163 0.10046 0.10241 Eigenvalues --- 0.11750 0.12066 0.12163 0.15552 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24187 Eigenvalues --- 0.25245 0.25770 0.27135 0.27755 0.27793 Eigenvalues --- 0.29956 0.32053 0.32907 0.32929 0.32949 Eigenvalues --- 0.33111 0.33159 0.33250 0.33287 0.33746 Eigenvalues --- 0.34364 0.35006 0.36123 0.36215 0.36263 Eigenvalues --- 0.39356 0.39438 0.51660 RFO step: Lambda=-5.93202061D-04 EMin= 3.65376677D-03 Quartic linear search produced a step of 0.10661. Iteration 1 RMS(Cart)= 0.00896619 RMS(Int)= 0.00009070 Iteration 2 RMS(Cart)= 0.00007476 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R2 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R7 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R8 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R9 2.93542 0.00056 0.00185 0.00093 0.00274 2.93816 R10 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R11 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R12 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R15 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R16 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R17 2.07350 0.00228 -0.00038 0.00758 0.00720 2.08071 R18 2.06607 0.00157 -0.00123 0.00550 0.00427 2.07034 R19 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R20 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R21 2.92794 0.00059 -0.00163 0.00651 0.00488 2.93282 R22 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R23 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R24 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R25 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A3 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A4 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A6 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A7 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A8 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A9 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A10 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A11 1.90010 0.00007 -0.00078 0.00004 -0.00073 1.89937 A12 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A13 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A14 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A15 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A16 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A17 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A18 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A19 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A20 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A21 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A22 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A23 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A24 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A25 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A26 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A27 1.86079 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A28 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A29 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A30 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A31 1.94102 -0.00226 -0.00804 -0.02229 -0.03030 1.91072 A32 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A33 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A34 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A35 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A36 1.88853 0.00106 0.00190 0.00312 0.00494 1.89347 A37 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91089 A39 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A40 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A41 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A42 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A43 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A44 1.91267 0.00002 -0.00409 0.00249 -0.00178 1.91089 A45 1.98666 -0.00027 0.00385 -0.00715 -0.00330 1.98336 A46 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A47 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A48 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A49 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 A50 1.90294 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13033 -0.00015 0.00056 -0.00624 -0.00565 3.12468 D3 -3.13033 0.00015 -0.00056 0.00624 0.00565 -3.12468 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01197 0.00027 -0.00085 0.00432 0.00346 -1.00851 D6 3.13068 0.00010 -0.00133 0.00196 0.00065 3.13132 D7 1.02830 0.00004 -0.00028 0.00067 0.00042 1.02873 D8 2.11881 0.00011 -0.00038 -0.00176 -0.00216 2.11665 D9 -0.02173 -0.00006 -0.00086 -0.00411 -0.00498 -0.02671 D10 -2.12410 -0.00012 0.00020 -0.00541 -0.00520 -2.12930 D11 1.01197 -0.00027 0.00085 -0.00432 -0.00346 1.00851 D12 -3.13068 -0.00010 0.00134 -0.00196 -0.00065 -3.13133 D13 -1.02830 -0.00004 0.00028 -0.00067 -0.00043 -1.02873 D14 -2.11881 -0.00011 0.00038 0.00176 0.00216 -2.11665 D15 0.02173 0.00006 0.00086 0.00411 0.00498 0.02671 D16 2.12410 0.00012 -0.00020 0.00541 0.00520 2.12930 D17 -0.96076 0.00027 -0.00060 0.00468 0.00407 -0.95670 D18 1.16030 0.00019 -0.00089 0.00636 0.00548 1.16578 D19 -3.09834 0.00058 -0.00149 0.01287 0.01138 -3.08696 D20 -3.11804 -0.00013 -0.00001 -0.00042 -0.00045 -3.11849 D21 -0.99697 -0.00021 -0.00030 0.00125 0.00096 -0.99601 D22 1.02757 0.00018 -0.00090 0.00776 0.00686 1.03443 D23 1.05391 -0.00043 0.00162 -0.00337 -0.00176 1.05215 D24 -3.10820 -0.00051 0.00133 -0.00169 -0.00035 -3.10856 D25 -1.08366 -0.00012 0.00073 0.00482 0.00555 -1.07812 D26 0.97617 0.00008 -0.00003 -0.00049 -0.00049 0.97568 D27 -1.18088 0.00015 0.00749 0.00060 0.00803 -1.17285 D28 3.02496 -0.00057 0.00199 -0.00703 -0.00502 3.01994 D29 -1.05492 0.00034 -0.00207 0.00367 0.00161 -1.05331 D30 3.07120 0.00040 0.00545 0.00476 0.01014 3.08135 D31 0.99386 -0.00032 -0.00005 -0.00286 -0.00291 0.99095 D32 3.10678 0.00023 -0.00130 0.00227 0.00099 3.10777 D33 0.94973 0.00029 0.00622 0.00336 0.00952 0.95924 D34 -1.12762 -0.00043 0.00072 -0.00426 -0.00354 -1.13115 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09632 0.00033 -0.00179 0.00723 0.00543 2.10174 D37 -2.11212 0.00036 -0.00003 0.00775 0.00772 -2.10441 D38 -2.09631 -0.00033 0.00179 -0.00723 -0.00543 -2.10174 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07474 0.00003 0.00176 0.00052 0.00229 2.07704 D41 2.11213 -0.00036 0.00003 -0.00775 -0.00772 2.10441 D42 -2.07474 -0.00003 -0.00176 -0.00052 -0.00229 -2.07703 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.96076 -0.00027 0.00060 -0.00468 -0.00407 0.95670 D45 3.11804 0.00013 0.00001 0.00042 0.00045 3.11849 D46 -1.05391 0.00043 -0.00162 0.00337 0.00176 -1.05215 D47 -1.16031 -0.00019 0.00089 -0.00636 -0.00547 -1.16578 D48 0.99697 0.00021 0.00030 -0.00125 -0.00096 0.99601 D49 3.10820 0.00051 -0.00133 0.00169 0.00035 3.10856 D50 3.09834 -0.00058 0.00149 -0.01287 -0.01138 3.08696 D51 -1.02757 -0.00018 0.00090 -0.00776 -0.00686 -1.03443 D52 1.08366 0.00012 -0.00073 -0.00482 -0.00555 1.07812 D53 -0.97618 -0.00008 0.00003 0.00050 0.00050 -0.97569 D54 1.18087 -0.00015 -0.00749 -0.00059 -0.00803 1.17284 D55 -3.02497 0.00057 -0.00199 0.00703 0.00503 -3.01995 D56 1.05491 -0.00034 0.00207 -0.00367 -0.00161 1.05331 D57 -3.07122 -0.00040 -0.00545 -0.00476 -0.01014 -3.08135 D58 -0.99387 0.00032 0.00005 0.00287 0.00292 -0.99095 D59 -3.10679 -0.00023 0.00130 -0.00227 -0.00099 -3.10778 D60 -0.94974 -0.00029 -0.00622 -0.00336 -0.00951 -0.95925 D61 1.12761 0.00043 -0.00072 0.00427 0.00354 1.13115 D62 1.78002 0.00101 0.00309 -0.00106 0.00208 1.78210 D63 -2.37443 -0.00137 -0.00471 -0.02230 -0.02711 -2.40153 D64 -0.32077 -0.00026 0.00013 -0.01220 -0.01212 -0.33289 D65 -1.78001 -0.00102 -0.00309 0.00105 -0.00208 -1.78209 D66 2.37444 0.00137 0.00471 0.02230 0.02710 2.40154 D67 0.32077 0.00026 -0.00013 0.01220 0.01212 0.33289 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12890 0.00008 -0.00808 0.00228 -0.00576 2.12314 D70 -2.14133 0.00049 -0.00433 0.00912 0.00480 -2.13652 D71 -2.12888 -0.00008 0.00808 -0.00229 0.00575 -2.12313 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 2.01297 0.00041 0.00374 0.00683 0.01056 2.02353 D74 2.14134 -0.00049 0.00433 -0.00913 -0.00481 2.13653 D75 -2.01295 -0.00041 -0.00375 -0.00684 -0.01057 -2.02351 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D77 1.89908 -0.00016 0.00194 -0.01026 -0.00829 1.89079 D78 -0.19276 0.00002 0.00034 -0.00661 -0.00627 -0.19903 D79 -2.27554 0.00018 0.00208 -0.00578 -0.00358 -2.27912 D80 -1.89909 0.00016 -0.00194 0.01027 0.00830 -1.89080 D81 0.19274 -0.00002 -0.00034 0.00662 0.00628 0.19901 D82 2.27552 -0.00018 -0.00208 0.00579 0.00359 2.27911 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059646 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-3.418001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085606 0.729149 -0.007379 2 6 0 0.085610 2.068021 -0.007397 3 6 0 -1.137754 2.693576 0.632112 4 6 0 -1.237029 2.176022 2.093683 5 6 0 -1.237034 0.621213 2.093704 6 6 0 -1.137761 0.103619 0.632147 7 1 0 0.890909 0.119992 -0.411157 8 1 0 0.890916 2.677162 -0.411192 9 1 0 -1.112405 3.786108 0.607156 10 1 0 -0.393299 2.568198 2.669375 11 1 0 -0.393307 0.229047 2.669407 12 1 0 -1.112419 -0.988914 0.607220 13 1 0 -2.147161 0.221806 2.551215 14 1 0 -2.147153 2.575447 2.551183 15 6 0 -4.220279 1.398606 0.969216 16 6 0 -2.360386 0.622598 -0.166301 17 6 0 -2.360383 2.174582 -0.166320 18 1 0 -4.097637 1.398616 2.063428 19 1 0 -2.333840 0.214368 -1.180105 20 1 0 -2.333841 2.582787 -1.180134 21 1 0 -5.287428 1.398607 0.721257 22 8 0 -3.617434 2.545333 0.404947 23 8 0 -3.617442 0.251867 0.404967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.400944 1.515556 0.000000 4 C 2.873546 2.485071 1.553675 0.000000 5 C 2.485071 2.873546 2.537872 1.554809 0.000000 6 C 1.515556 2.400944 2.589957 2.537872 1.553675 7 H 1.087484 2.146239 3.439072 3.876803 3.324709 8 H 2.146239 1.087484 2.281284 3.324709 3.876803 9 H 3.340341 2.182828 1.093111 2.194919 3.498845 10 H 3.282752 2.764894 2.172642 1.094122 2.198645 11 H 2.764895 3.282753 3.283089 2.198645 1.094122 12 H 2.182828 3.340341 3.682661 3.498845 2.194919 13 H 3.433519 3.865265 3.288085 2.203778 1.094154 14 H 3.865265 3.433518 2.171561 1.094154 2.203778 15 C 4.465710 4.465711 3.360439 3.281552 3.281549 16 C 2.453464 2.845592 2.534017 2.963543 2.523796 17 C 2.845593 2.453465 1.549732 2.523795 2.963541 18 H 4.715501 4.715503 3.533623 2.964515 2.964510 19 H 2.737518 3.265733 3.295637 3.970991 3.476540 20 H 3.265739 2.737524 2.174198 3.476540 3.970991 21 H 5.463385 5.463386 4.347952 4.346683 4.346682 22 O 4.145003 3.756380 2.494473 2.941861 3.495775 23 O 3.756381 4.145004 3.487463 3.495784 2.941869 6 7 8 9 10 6 C 0.000000 7 H 2.281284 0.000000 8 H 3.439072 2.557170 0.000000 9 H 3.682661 4.300073 2.506010 0.000000 10 H 3.283089 4.139152 3.339308 2.500633 0.000000 11 H 2.172642 3.339308 4.139153 4.174047 2.339151 12 H 1.093111 2.506011 4.300073 4.775022 4.174046 13 H 2.171561 4.244512 4.902504 4.189789 2.931817 14 H 3.288085 4.902503 4.244512 2.513095 1.757847 15 C 3.360435 5.446515 5.446517 3.935751 4.347903 16 C 1.549733 3.299013 3.853851 3.487619 3.961799 17 C 2.534017 3.853853 3.299014 2.180076 3.473546 18 H 3.533616 5.713496 5.713500 4.090532 3.931566 19 H 2.174196 3.316503 4.129846 4.176545 4.911691 20 H 3.295640 4.129854 3.316509 2.476750 4.310990 21 H 4.347950 6.410075 6.410076 4.810820 5.395887 22 O 3.487458 5.183962 4.583523 2.802782 3.939950 23 O 2.494475 4.583523 5.183963 4.336699 4.570343 11 12 13 14 15 11 H 0.000000 12 H 2.500633 0.000000 13 H 1.757847 2.513095 0.000000 14 H 2.931817 4.189789 2.353641 0.000000 15 C 4.347900 3.935745 2.861014 2.861018 0.000000 16 C 3.473546 2.180075 2.755176 3.353179 2.313178 17 C 3.961798 3.487619 3.353177 2.755174 2.313179 18 H 3.931560 4.090521 2.329630 2.329639 1.101063 19 H 4.310989 2.476750 3.735994 4.419508 3.095264 20 H 4.911693 4.176548 4.419508 3.735992 3.095261 21 H 5.395886 4.810817 3.820325 3.820328 1.095577 22 O 4.570335 4.336694 3.488115 2.601723 1.413083 23 O 3.939957 2.802782 2.601733 3.488125 1.413082 16 17 18 19 20 16 C 0.000000 17 C 1.551984 0.000000 18 H 2.931201 2.931203 0.000000 19 H 1.093231 2.207012 3.877361 0.000000 20 H 2.207012 1.093231 3.877361 2.368419 0.000000 21 H 3.155555 3.155554 1.793607 3.706923 3.706918 22 O 2.367151 1.429679 2.072706 3.097322 2.039975 23 O 1.429679 2.367151 2.072707 2.039974 3.097316 21 22 23 21 H 0.000000 22 O 2.050343 0.000000 23 O 2.050342 2.293466 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 -2.020105 0.669442 -0.665996 2 6 0 -2.020107 -0.669430 -0.666003 3 6 0 -0.796080 -1.294978 -0.027757 4 6 0 -0.695291 -0.777412 1.433706 5 6 0 -0.695288 0.777397 1.433715 6 6 0 -0.796076 1.294979 -0.027742 7 1 0 -2.825827 1.278594 -1.068944 8 1 0 -2.825830 -1.278576 -1.068958 9 1 0 -0.821453 -2.387510 -0.052678 10 1 0 -1.538423 -1.169585 2.010276 11 1 0 -1.538419 1.169567 2.010289 12 1 0 -0.821446 2.387512 -0.052652 13 1 0 0.215312 1.176809 1.890279 14 1 0 0.215308 -1.176832 1.890266 15 6 0 2.286791 -0.000001 0.306142 16 6 0 0.425721 0.775995 -0.827454 17 6 0 0.425720 -0.775989 -0.827460 18 1 0 2.165283 -0.000002 1.400480 19 1 0 0.398124 1.184217 -1.841233 20 1 0 0.398128 -1.184202 -1.841242 21 1 0 3.353682 -0.000003 0.057077 22 8 0 1.683364 -1.146733 -0.257492 23 8 0 1.683368 1.146733 -0.257492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116061 1.1830232 1.0837298 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 677.1229208857 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000689 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584850411 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 0.000030271 -0.001066320 0.000233245 2 6 0.000030271 0.001066292 0.000233199 3 6 0.001109601 -0.000594656 -0.000407396 4 6 0.000144290 -0.000259872 -0.000118955 5 6 0.000144158 0.000259835 -0.000118839 6 6 0.001109590 0.000594570 -0.000407471 7 1 -0.000189486 0.000433995 0.000045134 8 1 -0.000189463 -0.000433978 0.000045128 9 1 -0.000148636 0.000604946 0.000172752 10 1 0.000317122 -0.000007735 0.000062088 11 1 0.000317149 0.000007756 0.000062067 12 1 -0.000148615 -0.000604910 0.000172766 13 1 -0.000333676 -0.000114594 0.000194551 14 1 -0.000333720 0.000114643 0.000194600 15 6 -0.000282948 0.000000055 -0.000574966 16 6 -0.000811833 -0.001282695 0.000977666 17 6 -0.000811786 0.001282734 0.000977844 18 1 0.000040008 -0.000000045 0.000822379 19 1 -0.000136866 -0.000280447 -0.000621635 20 1 -0.000136807 0.000280493 -0.000621624 21 1 -0.000830187 0.000000033 0.000008638 22 8 0.000555695 -0.001251762 -0.000665707 23 8 0.000555867 0.001251663 -0.000665464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282734 RMS 0.000562302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836892 RMS 0.000282095 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=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5550D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08770 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12031 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20779 0.23682 0.24181 Eigenvalues --- 0.25475 0.25780 0.27278 0.27761 0.27805 Eigenvalues --- 0.30070 0.32623 0.32907 0.32944 0.32949 Eigenvalues --- 0.33114 0.33159 0.33254 0.33287 0.33741 Eigenvalues --- 0.34293 0.35733 0.36086 0.36215 0.36752 Eigenvalues --- 0.38149 0.39336 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64262711D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02898 Iteration 1 RMS(Cart)= 0.00480841 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001011 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 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R2 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R6 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R7 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.93816 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R10 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R11 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R12 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R15 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R16 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R17 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R18 2.07034 0.00081 0.00012 0.00255 0.00268 2.07302 R19 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R20 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R21 2.93282 0.00084 0.00014 0.00311 0.00325 2.93607 R22 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R23 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R24 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R25 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A3 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A4 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A5 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A6 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A7 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A8 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A9 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A10 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A11 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A12 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A13 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A14 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A15 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A16 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A17 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A18 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A21 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A22 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A23 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A24 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A25 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A26 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A27 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A28 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A29 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A30 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A31 1.91072 -0.00014 -0.00088 -0.00279 -0.00367 1.90705 A32 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A33 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A34 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A35 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A36 1.89347 -0.00081 0.00014 -0.00300 -0.00286 1.89061 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A39 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98905 A40 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A41 1.83311 -0.00041 -0.00008 -0.00173 -0.00180 1.83131 A42 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A43 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A44 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A45 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98904 A46 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A47 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A48 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A49 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A50 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12468 -0.00002 -0.00016 0.00131 0.00114 3.12583 D3 -3.12468 0.00002 0.00016 -0.00131 -0.00114 -3.12583 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D6 3.13132 0.00011 0.00002 0.00118 0.00120 3.13253 D7 1.02873 0.00012 0.00001 0.00033 0.00034 1.02907 D8 2.11665 -0.00007 -0.00006 0.00070 0.00064 2.11729 D9 -0.02671 0.00008 -0.00014 0.00240 0.00226 -0.02445 D10 -2.12930 0.00009 -0.00015 0.00155 0.00140 -2.12790 D11 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D12 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D13 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D14 -2.11665 0.00007 0.00006 -0.00070 -0.00064 -2.11729 D15 0.02671 -0.00008 0.00014 -0.00240 -0.00226 0.02444 D16 2.12930 -0.00009 0.00015 -0.00155 -0.00140 2.12791 D17 -0.95670 -0.00004 0.00012 -0.00040 -0.00029 -0.95698 D18 1.16578 -0.00009 0.00016 -0.00266 -0.00250 1.16328 D19 -3.08696 -0.00004 0.00033 -0.00153 -0.00120 -3.08816 D20 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11934 D21 -0.99601 -0.00006 0.00003 -0.00309 -0.00306 -0.99907 D22 1.03443 -0.00001 0.00020 -0.00195 -0.00175 1.03267 D23 1.05215 0.00000 -0.00005 -0.00045 -0.00050 1.05165 D24 -3.10856 -0.00005 -0.00001 -0.00270 -0.00271 -3.11127 D25 -1.07812 0.00000 0.00016 -0.00157 -0.00141 -1.07953 D26 0.97568 -0.00001 -0.00001 -0.00022 -0.00023 0.97545 D27 -1.17285 -0.00005 0.00023 0.00216 0.00239 -1.17045 D28 3.01994 -0.00018 -0.00015 0.00088 0.00073 3.02067 D29 -1.05331 0.00015 0.00005 0.00099 0.00103 -1.05228 D30 3.08135 0.00012 0.00029 0.00337 0.00366 3.08501 D31 0.99095 -0.00002 -0.00008 0.00209 0.00200 0.99295 D32 3.10777 0.00013 0.00003 0.00208 0.00211 3.10988 D33 0.95924 0.00010 0.00028 0.00446 0.00473 0.96398 D34 -1.13115 -0.00004 -0.00010 0.00318 0.00307 -1.12808 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10174 -0.00005 0.00016 -0.00193 -0.00177 2.09997 D37 -2.10441 -0.00005 0.00022 -0.00145 -0.00123 -2.10563 D38 -2.10174 0.00005 -0.00016 0.00193 0.00177 -2.09997 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07704 0.00000 0.00007 0.00048 0.00054 2.07758 D41 2.10441 0.00005 -0.00022 0.00145 0.00123 2.10563 D42 -2.07703 0.00000 -0.00007 -0.00048 -0.00054 -2.07758 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95670 0.00004 -0.00012 0.00040 0.00029 0.95698 D45 3.11849 0.00002 0.00001 0.00083 0.00084 3.11934 D46 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D47 -1.16578 0.00009 -0.00016 0.00266 0.00250 -1.16328 D48 0.99601 0.00006 -0.00003 0.00309 0.00306 0.99907 D49 3.10856 0.00005 0.00001 0.00270 0.00272 3.11127 D50 3.08696 0.00004 -0.00033 0.00153 0.00120 3.08816 D51 -1.03443 0.00001 -0.00020 0.00195 0.00175 -1.03267 D52 1.07812 0.00000 -0.00016 0.00157 0.00141 1.07953 D53 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D54 1.17284 0.00005 -0.00023 -0.00216 -0.00239 1.17045 D55 -3.01995 0.00018 0.00015 -0.00088 -0.00073 -3.02068 D56 1.05331 -0.00015 -0.00005 -0.00099 -0.00103 1.05228 D57 -3.08135 -0.00012 -0.00029 -0.00337 -0.00366 -3.08501 D58 -0.99095 0.00002 0.00008 -0.00208 -0.00200 -0.99295 D59 -3.10778 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D60 -0.95925 -0.00010 -0.00028 -0.00446 -0.00473 -0.96398 D61 1.13115 0.00004 0.00010 -0.00317 -0.00307 1.12808 D62 1.78210 -0.00009 0.00006 0.00101 0.00107 1.78317 D63 -2.40153 0.00004 -0.00079 -0.00057 -0.00136 -2.40289 D64 -0.33289 0.00015 -0.00035 0.00227 0.00191 -0.33097 D65 -1.78209 0.00009 -0.00006 -0.00101 -0.00107 -1.78317 D66 2.40154 -0.00004 0.00079 0.00057 0.00136 2.40290 D67 0.33289 -0.00015 0.00035 -0.00227 -0.00192 0.33097 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12314 -0.00013 -0.00017 -0.00226 -0.00242 2.12072 D70 -2.13652 -0.00052 0.00014 -0.00560 -0.00546 -2.14198 D71 -2.12313 0.00013 0.00017 0.00225 0.00242 -2.12071 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02353 -0.00039 0.00031 -0.00335 -0.00304 2.02049 D74 2.13653 0.00052 -0.00014 0.00560 0.00546 2.14199 D75 -2.02351 0.00039 -0.00031 0.00334 0.00303 -2.02048 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89079 -0.00006 -0.00024 0.00248 0.00224 1.89303 D78 -0.19903 0.00000 -0.00018 0.00100 0.00082 -0.19821 D79 -2.27912 0.00010 -0.00010 0.00394 0.00384 -2.27528 D80 -1.89080 0.00006 0.00024 -0.00248 -0.00224 -1.89304 D81 0.19901 0.00000 0.00018 -0.00099 -0.00081 0.19820 D82 2.27911 -0.00010 0.00010 -0.00394 -0.00383 2.27528 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027414 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-3.118139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084948 0.728778 -0.006967 2 6 0 0.084951 2.068393 -0.006985 3 6 0 -1.136761 2.694281 0.633769 4 6 0 -1.231822 2.175999 2.095836 5 6 0 -1.231826 0.621234 2.095857 6 6 0 -1.136767 0.102913 0.633803 7 1 0 0.890458 0.122493 -0.413370 8 1 0 0.890464 2.674664 -0.413403 9 1 0 -1.112444 3.787707 0.610674 10 1 0 -0.384662 2.566669 2.668098 11 1 0 -0.384668 0.230575 2.668129 12 1 0 -1.112457 -0.990514 0.610737 13 1 0 -2.140392 0.221454 2.557280 14 1 0 -2.140386 2.575796 2.557249 15 6 0 -4.228134 1.398608 0.962683 16 6 0 -2.361824 0.621738 -0.164035 17 6 0 -2.361820 2.175441 -0.164055 18 1 0 -4.112143 1.398620 2.059223 19 1 0 -2.334059 0.214538 -1.179277 20 1 0 -2.334056 2.582615 -1.179307 21 1 0 -5.296023 1.398608 0.711665 22 8 0 -3.620759 2.543375 0.401700 23 8 0 -3.620766 0.253824 0.401725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339614 0.000000 3 C 2.401315 1.514887 0.000000 4 C 2.872301 2.483410 1.554121 0.000000 5 C 2.483410 2.872301 2.538555 1.554765 0.000000 6 C 1.514887 2.401315 2.591367 2.538554 1.554121 7 H 1.087010 2.144881 3.438053 3.875187 3.324011 8 H 2.144881 1.087010 2.281797 3.324011 3.875187 9 H 3.342495 2.184331 1.093941 2.194894 3.499510 10 H 3.279383 2.761320 2.172656 1.094435 2.197695 11 H 2.761320 3.279383 3.282394 2.197695 1.094435 12 H 2.184331 3.342495 3.684947 3.499510 2.194894 13 H 3.432912 3.865074 3.289688 2.204241 1.094637 14 H 3.865073 3.432912 2.172804 1.094636 2.204241 15 C 4.471193 4.471194 3.368018 3.296401 3.296400 16 C 2.454143 2.846784 2.536278 2.966421 2.526659 17 C 2.846785 2.454144 1.551286 2.526659 2.966420 18 H 4.725823 4.725824 3.544511 2.983607 2.983605 19 H 2.736850 3.265372 3.296936 3.973490 3.479486 20 H 3.265375 2.736852 2.175599 3.479486 3.973490 21 H 5.469913 5.469913 4.357097 4.363255 4.363255 22 O 4.146328 3.758314 2.499376 2.951624 3.503113 23 O 3.758314 4.146329 3.489979 3.503116 2.951628 6 7 8 9 10 6 C 0.000000 7 H 2.281797 0.000000 8 H 3.438053 2.552171 0.000000 9 H 3.684947 4.300474 2.509830 0.000000 10 H 3.282394 4.134655 3.336654 2.500719 0.000000 11 H 2.172656 3.336655 4.134656 4.173245 2.336095 12 H 1.093941 2.509830 4.300475 4.778221 4.173245 13 H 2.172804 4.245068 4.901968 4.190956 2.931707 14 H 3.289687 4.901968 4.245068 2.512876 1.759244 15 C 3.368016 5.451786 5.451787 3.941983 4.364068 16 C 1.551286 3.299810 3.854097 3.490628 3.963951 17 C 2.536278 3.854098 3.299811 2.181868 3.476105 18 H 3.544509 5.724355 5.724356 4.099296 3.953376 19 H 2.175598 3.315508 4.127509 4.178972 4.912735 20 H 3.296937 4.127512 3.315511 2.479640 4.313111 21 H 4.357097 6.416129 6.416129 4.818747 5.414191 22 O 3.489978 5.184216 4.586150 2.807789 3.950878 23 O 2.499377 4.586150 5.184216 4.338625 4.577998 11 12 13 14 15 11 H 0.000000 12 H 2.500719 0.000000 13 H 1.759244 2.512876 0.000000 14 H 2.931707 4.190956 2.354342 0.000000 15 C 4.364067 3.941981 2.878732 2.878733 0.000000 16 C 3.476106 2.181868 2.759496 3.357494 2.314333 17 C 3.963951 3.490628 3.357494 2.759495 2.314333 18 H 3.953374 4.099292 2.349805 2.349808 1.102658 19 H 4.313110 2.479640 3.741579 4.424328 3.094759 20 H 4.912736 4.178973 4.424328 3.741578 3.094758 21 H 5.414191 4.818746 3.840572 3.840572 1.096994 22 O 4.577995 4.338623 3.497047 2.615138 1.412126 23 O 3.950881 2.807789 2.615143 3.497050 1.412126 16 17 18 19 20 16 C 0.000000 17 C 1.553704 0.000000 18 H 2.934288 2.934289 0.000000 19 H 1.094211 2.208300 3.879629 0.000000 20 H 2.208300 1.094211 3.879629 2.368078 0.000000 21 H 3.159098 3.159098 1.793735 3.708222 3.708220 22 O 2.365939 1.428419 2.073477 3.094926 2.038805 23 O 1.428419 2.365938 2.073478 2.038805 3.094924 21 22 23 21 H 0.000000 22 O 2.052578 0.000000 23 O 2.052578 2.289551 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 -2.017725 0.669809 -0.672269 2 6 0 -2.017725 -0.669805 -0.672272 3 6 0 -0.797524 -1.295684 -0.028637 4 6 0 -0.705906 -0.777385 1.433644 5 6 0 -0.705905 0.777379 1.433647 6 6 0 -0.797523 1.295684 -0.028631 7 1 0 -2.822277 1.276089 -1.080573 8 1 0 -2.822278 -1.276082 -1.080579 9 1 0 -0.821784 -2.389110 -0.051777 10 1 0 -1.554409 -1.168051 2.003915 11 1 0 -1.554408 1.168043 2.003920 12 1 0 -0.821781 2.389111 -0.051767 13 1 0 0.201572 1.177167 1.897204 14 1 0 0.201571 -1.177176 1.897199 15 6 0 2.293064 0.000000 0.307539 16 6 0 0.429409 0.776853 -0.823579 17 6 0 0.429409 -0.776850 -0.823581 18 1 0 2.174493 -0.000001 1.403803 19 1 0 0.404034 1.184042 -1.838887 20 1 0 0.404036 -1.184036 -1.838891 21 1 0 3.361541 -0.000001 0.059034 22 8 0 1.687014 -1.144776 -0.254860 23 8 0 1.687016 1.144775 -0.254860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116351 1.1797038 1.0812143 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 676.7339826093 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001517 0.000000 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) = -500.584876133 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000077536 0.000008107 0.000005400 2 6 -0.000077553 -0.000008123 0.000005381 3 6 0.000164928 -0.000129345 -0.000053447 4 6 -0.000080386 -0.000174376 -0.000142791 5 6 -0.000080447 0.000174364 -0.000142719 6 6 0.000164906 0.000129306 -0.000053485 7 1 -0.000060975 0.000053990 0.000022312 8 1 -0.000060969 -0.000053987 0.000022305 9 1 -0.000028162 0.000069111 0.000037938 10 1 0.000028136 0.000071838 0.000015394 11 1 0.000028154 -0.000071824 0.000015376 12 1 -0.000028151 -0.000069106 0.000037945 13 1 -0.000135125 -0.000009640 0.000079622 14 1 -0.000135132 0.000009664 0.000079653 15 6 -0.000053102 0.000000063 0.000599094 16 6 -0.000172146 -0.000359513 0.000056884 17 6 -0.000172157 0.000359546 0.000056979 18 1 0.000147642 -0.000000032 0.000007846 19 1 0.000000062 -0.000109200 -0.000043248 20 1 0.000000089 0.000109238 -0.000043227 21 1 0.000118588 0.000000022 -0.000264809 22 8 0.000254632 0.000254920 -0.000149272 23 8 0.000254705 -0.000255025 -0.000149130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599094 RMS 0.000144173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330708 RMS 0.000089204 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6311D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08129 Eigenvalues --- 0.08173 0.08873 0.09507 0.10262 0.10294 Eigenvalues --- 0.11818 0.11995 0.12223 0.14580 0.15987 Eigenvalues --- 0.16329 0.19028 0.21016 0.23982 0.24194 Eigenvalues --- 0.25492 0.25782 0.27740 0.27807 0.28330 Eigenvalues --- 0.30263 0.32556 0.32907 0.32949 0.32951 Eigenvalues --- 0.33056 0.33151 0.33159 0.33287 0.33480 Eigenvalues --- 0.33882 0.35273 0.36077 0.36215 0.36235 Eigenvalues --- 0.38265 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82711818D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84506 0.16800 -0.01306 Iteration 1 RMS(Cart)= 0.00207262 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R7 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R8 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R10 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R11 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R12 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R16 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R17 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R18 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R19 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R20 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R21 2.93607 0.00033 -0.00044 0.00219 0.00175 2.93782 R22 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R23 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R24 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R25 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A7 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A9 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A15 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A16 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A17 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A18 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A23 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A26 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A27 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A28 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 A32 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A33 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A34 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A35 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A36 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89054 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A39 1.98905 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A40 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A41 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A45 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A46 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A47 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A48 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A49 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A50 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D3 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D6 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D7 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D8 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D9 -0.02445 0.00001 -0.00042 0.00108 0.00066 -0.02378 D10 -2.12790 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D11 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D12 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D13 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D14 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D15 0.02444 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D16 2.12791 0.00003 0.00028 -0.00052 -0.00023 2.12767 D17 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D19 -3.08816 0.00005 0.00033 0.00054 0.00087 -3.08729 D20 -3.11934 0.00000 0.00012 -0.00027 -0.00015 -3.11948 D21 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D22 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D23 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D24 -3.11127 0.00006 0.00042 0.00084 0.00126 -3.11002 D25 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07837 D26 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D27 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D28 3.02067 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D29 -1.05228 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D30 3.08501 -0.00008 -0.00044 -0.00155 -0.00199 3.08302 D31 0.99295 -0.00006 -0.00035 -0.00151 -0.00186 0.99109 D32 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D33 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D34 -1.12808 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D37 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D38 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D41 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D42 -2.07758 0.00001 0.00005 -0.00004 0.00001 -2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D45 3.11934 0.00000 -0.00012 0.00027 0.00015 3.11948 D46 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D47 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D48 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D49 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D50 3.08816 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D51 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D52 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07837 D53 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D54 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D55 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D56 1.05228 0.00005 0.00014 0.00058 0.00072 1.05299 D57 -3.08501 0.00008 0.00043 0.00155 0.00199 -3.08302 D58 -0.99295 0.00006 0.00035 0.00151 0.00186 -0.99110 D59 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D60 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D61 1.12808 -0.00001 0.00052 0.00010 0.00063 1.12870 D62 1.78317 -0.00003 -0.00014 -0.00161 -0.00175 1.78142 D63 -2.40289 0.00011 -0.00014 -0.00008 -0.00022 -2.40312 D64 -0.33097 -0.00008 -0.00045 -0.00191 -0.00236 -0.33333 D65 -1.78317 0.00003 0.00014 0.00161 0.00175 -1.78142 D66 2.40290 -0.00011 0.00014 0.00008 0.00022 2.40312 D67 0.33097 0.00008 0.00046 0.00191 0.00236 0.33333 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D70 -2.14198 0.00017 0.00091 0.00078 0.00169 -2.14030 D71 -2.12071 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02049 0.00011 0.00061 0.00014 0.00075 2.02124 D74 2.14199 -0.00017 -0.00091 -0.00078 -0.00169 2.14030 D75 -2.02048 -0.00011 -0.00061 -0.00015 -0.00075 -2.02124 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89303 -0.00010 -0.00046 -0.00204 -0.00249 1.89054 D78 -0.19821 -0.00003 -0.00021 -0.00117 -0.00138 -0.19959 D79 -2.27528 -0.00010 -0.00064 -0.00192 -0.00256 -2.27784 D80 -1.89304 0.00010 0.00046 0.00204 0.00249 -1.89054 D81 0.19820 0.00003 0.00021 0.00117 0.00138 0.19958 D82 2.27528 0.00010 0.00064 0.00192 0.00256 2.27783 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.890290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085319 0.728824 -0.006761 2 6 0 0.085322 2.068347 -0.006778 3 6 0 -1.136606 2.694311 0.632977 4 6 0 -1.234189 2.175921 2.094780 5 6 0 -1.234193 0.621312 2.094800 6 6 0 -1.136613 0.102883 0.633011 7 1 0 0.891038 0.122829 -0.412835 8 1 0 0.891044 2.674328 -0.412869 9 1 0 -1.112427 3.787883 0.610423 10 1 0 -0.388017 2.567016 2.668383 11 1 0 -0.388023 0.230228 2.668414 12 1 0 -1.112438 -0.990690 0.610486 13 1 0 -2.143817 0.221787 2.554912 14 1 0 -2.143811 2.575463 2.554881 15 6 0 -4.224768 1.398608 0.965588 16 6 0 -2.361453 0.621276 -0.165173 17 6 0 -2.361450 2.175903 -0.165193 18 1 0 -4.105423 1.398621 2.061859 19 1 0 -2.334361 0.213039 -1.180187 20 1 0 -2.334357 2.584115 -1.180218 21 1 0 -5.292994 1.398608 0.716046 22 8 0 -3.619363 2.543533 0.402229 23 8 0 -3.619369 0.253666 0.402256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514670 0.000000 4 C 2.872571 2.483793 1.554065 0.000000 5 C 2.483793 2.872571 2.538459 1.554609 0.000000 6 C 1.514670 2.401146 2.591428 2.538459 1.554065 7 H 1.086881 2.144552 3.437671 3.875553 3.324655 8 H 2.144552 1.086881 2.281570 3.324655 3.875553 9 H 3.342656 2.184570 1.094072 2.194667 3.499340 10 H 3.280151 2.762102 2.172434 1.094524 2.197903 11 H 2.762103 3.280151 3.282543 2.197903 1.094524 12 H 2.184570 3.342656 3.685149 3.499340 2.194667 13 H 3.433409 3.865372 3.289633 2.204038 1.094869 14 H 3.865372 3.433409 2.173085 1.094869 2.204038 15 C 4.468883 4.468883 3.365444 3.289810 3.289810 16 C 2.454252 2.847071 2.536684 2.965642 2.525509 17 C 2.847071 2.454252 1.551149 2.525509 2.965642 18 H 4.721243 4.721243 3.540394 2.974771 2.974770 19 H 2.738213 3.267097 3.298317 3.973499 3.478879 20 H 3.267098 2.738215 2.175873 3.478879 3.973499 21 H 5.467843 5.467843 4.354458 4.356491 4.356491 22 O 4.145492 3.757363 2.498011 2.947698 3.499824 23 O 3.757363 4.145493 3.489139 3.499826 2.947700 6 7 8 9 10 6 C 0.000000 7 H 2.281570 0.000000 8 H 3.437671 2.551499 0.000000 9 H 3.685149 4.300413 2.510185 0.000000 10 H 3.282542 4.135691 3.337907 2.500097 0.000000 11 H 2.172434 3.337908 4.135691 4.173368 2.336788 12 H 1.094072 2.510185 4.300413 4.778573 4.173368 13 H 2.173086 4.245899 4.902353 4.190686 2.931861 14 H 3.289632 4.902353 4.245899 2.512893 1.759479 15 C 3.365444 5.449691 5.449691 3.939727 4.357217 16 C 1.551149 3.299771 3.854233 3.491278 3.963508 17 C 2.536684 3.854234 3.299771 2.181770 3.475134 18 H 3.540393 5.719824 5.719825 4.095518 3.943619 19 H 2.175873 3.316649 4.129160 4.180780 4.913345 20 H 3.298317 4.129161 3.316651 2.479630 4.312801 21 H 4.354457 6.414377 6.414377 4.816320 5.406995 22 O 3.489137 5.183421 4.585331 2.806507 3.946847 23 O 2.498012 4.585331 5.183421 4.338062 4.574774 11 12 13 14 15 11 H 0.000000 12 H 2.500097 0.000000 13 H 1.759479 2.512893 0.000000 14 H 2.931861 4.190686 2.353676 0.000000 15 C 4.357217 3.939725 2.870752 2.870753 0.000000 16 C 3.475135 2.181770 2.757865 3.356324 2.314045 17 C 3.963508 3.491278 3.356323 2.757864 2.314046 18 H 3.943617 4.095516 2.340072 2.340075 1.102749 19 H 4.312801 2.479630 3.739966 4.423583 3.095733 20 H 4.913345 4.180781 4.423583 3.739966 3.095733 21 H 5.406994 4.816319 3.831925 3.831925 1.096986 22 O 4.574771 4.338061 3.493105 2.610016 1.412353 23 O 3.946849 2.806507 2.610019 3.493108 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933491 2.933492 0.000000 19 H 1.094370 2.209929 3.879837 0.000000 20 H 2.209929 1.094370 3.879837 2.371076 0.000000 21 H 3.158278 3.158278 1.794864 3.708744 3.708743 22 O 2.366296 1.428098 2.073994 3.096203 2.038878 23 O 1.428098 2.366295 2.073994 2.038878 3.096202 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051920 2.289867 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 -2.018648 0.669763 -0.669535 2 6 0 -2.018649 -0.669760 -0.669537 3 6 0 -0.797447 -1.295714 -0.028386 4 6 0 -0.701527 -0.777307 1.433521 5 6 0 -0.701526 0.777303 1.433523 6 6 0 -0.797446 1.295714 -0.028382 7 1 0 -2.823907 1.275752 -1.076532 8 1 0 -2.823908 -1.275747 -1.076536 9 1 0 -0.821599 -2.389286 -0.050954 10 1 0 -1.548350 -1.168397 2.006167 11 1 0 -1.548349 1.168392 2.006170 12 1 0 -0.821597 2.389287 -0.050948 13 1 0 0.207573 1.176835 1.894663 14 1 0 0.207572 -1.176841 1.894660 15 6 0 2.290331 0.000000 0.307719 16 6 0 0.428302 0.777315 -0.825168 17 6 0 0.428301 -0.777313 -0.825169 18 1 0 2.169741 -0.000001 1.403854 19 1 0 0.402362 1.185540 -1.840217 20 1 0 0.402363 -1.185536 -1.840219 21 1 0 3.358840 -0.000001 0.059392 22 8 0 1.685570 -1.144933 -0.256314 23 8 0 1.685571 1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 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 676.8650599959 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000586 0.000000 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) = -500.584879973 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000069292 -0.000045301 0.000038129 2 6 -0.000069290 0.000045295 0.000038124 3 6 0.000071110 -0.000033122 -0.000025957 4 6 0.000002901 -0.000059272 0.000021370 5 6 0.000002888 0.000059272 0.000021411 6 6 0.000071104 0.000033103 -0.000025987 7 1 -0.000000694 -0.000009009 -0.000004449 8 1 -0.000000695 0.000009010 -0.000004451 9 1 -0.000000219 -0.000013325 0.000003557 10 1 -0.000010309 0.000010804 0.000020336 11 1 -0.000010305 -0.000010798 0.000020328 12 1 -0.000000216 0.000013326 0.000003563 13 1 0.000043316 -0.000008758 -0.000009766 14 1 0.000043314 0.000008763 -0.000009751 15 6 -0.000227152 0.000000045 0.000209068 16 6 -0.000051642 -0.000088290 -0.000019207 17 6 -0.000051656 0.000088310 -0.000019170 18 1 0.000060017 -0.000000017 -0.000116288 19 1 -0.000019557 0.000013546 0.000027835 20 1 -0.000019543 -0.000013526 0.000027849 21 1 0.000094219 0.000000014 -0.000026030 22 8 0.000070831 0.000089645 -0.000085292 23 8 0.000070871 -0.000089713 -0.000085223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227152 RMS 0.000057882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109894 RMS 0.000024799 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= -3.84D-06 DEPred=-3.89D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3002D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01254 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08876 0.09295 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14575 0.15988 Eigenvalues --- 0.16320 0.19028 0.20631 0.23356 0.24191 Eigenvalues --- 0.25471 0.25781 0.27738 0.27808 0.28787 Eigenvalues --- 0.29806 0.32402 0.32907 0.32941 0.32949 Eigenvalues --- 0.33157 0.33159 0.33287 0.33356 0.33848 Eigenvalues --- 0.34715 0.35324 0.36074 0.36215 0.36708 Eigenvalues --- 0.37039 0.39335 0.51076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01379180D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01592 -0.01580 -0.00807 0.00796 Iteration 1 RMS(Cart)= 0.00022019 RMS(Int)= 0.00000014 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 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R10 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R11 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R12 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R17 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R18 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A3 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A6 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A8 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A15 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A16 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A17 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A18 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A26 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85615 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A33 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A34 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89054 0.00000 -0.00004 0.00003 -0.00002 1.89053 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86935 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A49 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A50 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D6 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D8 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D9 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D10 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D11 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D12 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D14 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D15 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D19 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99890 0.00001 -0.00001 0.00021 0.00020 -0.99869 D22 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D23 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D25 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D26 0.97519 0.00000 0.00000 0.00012 0.00011 0.97531 D27 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D28 3.01928 0.00002 0.00002 0.00015 0.00017 3.01944 D29 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D30 3.08302 0.00001 -0.00011 0.00017 0.00005 3.08307 D31 0.99109 0.00002 -0.00001 0.00012 0.00011 0.99121 D32 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D33 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D34 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D37 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D38 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D41 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D42 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D46 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D47 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D48 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D49 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D50 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D51 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D52 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D53 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D55 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D56 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D57 -3.08302 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D58 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D59 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D60 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D61 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D62 1.78142 -0.00004 -0.00004 -0.00085 -0.00090 1.78052 D63 -2.40312 0.00002 0.00021 -0.00043 -0.00022 -2.40333 D64 -0.33333 0.00000 0.00006 -0.00053 -0.00047 -0.33380 D65 -1.78142 0.00004 0.00004 0.00085 0.00090 -1.78052 D66 2.40312 -0.00002 -0.00021 0.00043 0.00021 2.40333 D67 0.33333 0.00000 -0.00006 0.00053 0.00047 0.33380 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D70 -2.14030 -0.00001 -0.00001 -0.00009 -0.00011 -2.14040 D71 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02124 -0.00001 -0.00007 -0.00011 -0.00018 2.02106 D74 2.14030 0.00001 0.00001 0.00009 0.00011 2.14040 D75 -2.02124 0.00001 0.00007 0.00011 0.00018 -2.02106 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89054 -0.00001 0.00003 -0.00035 -0.00032 1.89022 D78 -0.19959 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D79 -2.27784 0.00000 -0.00001 -0.00021 -0.00022 -2.27806 D80 -1.89054 0.00001 -0.00003 0.00035 0.00033 -1.89022 D81 0.19958 0.00000 -0.00003 0.00031 0.00028 0.19986 D82 2.27783 0.00000 0.00001 0.00021 0.00023 2.27806 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.372067D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0949 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8864 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6977 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8864 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6977 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0652 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7395 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.3537 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7442 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.8416 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.9317 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9788 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.0096 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9354 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.4023 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9578 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9354 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.4023 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9788 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.0096 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9578 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0652 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7395 -DE/DX = 0.0 ! ! A27 A(1,6,16) 106.3536 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7442 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.8416 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.9317 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3617 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.4957 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.4957 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.0671 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.0671 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3202 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.4538 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.8944 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9021 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.917 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1158 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.4538 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.8943 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9021 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.917 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.1158 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1093 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1093 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1129 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1129 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7679 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5029 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 58.9588 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3666 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3626 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.9067 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7679 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5029 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -58.9588 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3666 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3626 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.9067 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.794 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.7066 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.8887 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7331 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.2325 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.1722 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 60.3085 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -178.1909 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -61.7862 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.8743 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -67.1496 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.9918 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -60.332 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 176.6441 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.7855 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2124 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 55.1886 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.67 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3138 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.6503 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.3137 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 119.0359 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.6503 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -119.0359 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.794 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7331 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -60.3085 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7066 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.2325 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.1909 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.8887 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.1722 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 61.7862 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.8744 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 67.1495 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.9919 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 60.332 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -176.6442 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.7856 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2125 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -55.1886 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.6699 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.0679 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -137.6884 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -19.0986 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.0678 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 137.6885 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 19.0987 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.5617 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -122.63 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.5615 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 115.8084 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.6301 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -115.8083 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0001 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 108.3201 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.4354 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -130.5104 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -108.3202 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.4352 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 130.5103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085319 0.728824 -0.006761 2 6 0 0.085322 2.068347 -0.006778 3 6 0 -1.136606 2.694311 0.632977 4 6 0 -1.234189 2.175921 2.094780 5 6 0 -1.234193 0.621312 2.094800 6 6 0 -1.136613 0.102883 0.633011 7 1 0 0.891038 0.122829 -0.412835 8 1 0 0.891044 2.674328 -0.412869 9 1 0 -1.112427 3.787883 0.610423 10 1 0 -0.388017 2.567016 2.668383 11 1 0 -0.388023 0.230228 2.668414 12 1 0 -1.112438 -0.990690 0.610486 13 1 0 -2.143817 0.221787 2.554912 14 1 0 -2.143811 2.575463 2.554881 15 6 0 -4.224768 1.398608 0.965588 16 6 0 -2.361453 0.621276 -0.165173 17 6 0 -2.361450 2.175903 -0.165193 18 1 0 -4.105423 1.398621 2.061859 19 1 0 -2.334361 0.213039 -1.180187 20 1 0 -2.334357 2.584115 -1.180218 21 1 0 -5.292994 1.398608 0.716046 22 8 0 -3.619363 2.543533 0.402229 23 8 0 -3.619369 0.253666 0.402256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514670 0.000000 4 C 2.872571 2.483793 1.554065 0.000000 5 C 2.483793 2.872571 2.538459 1.554609 0.000000 6 C 1.514670 2.401146 2.591428 2.538459 1.554065 7 H 1.086881 2.144552 3.437671 3.875553 3.324655 8 H 2.144552 1.086881 2.281570 3.324655 3.875553 9 H 3.342656 2.184570 1.094072 2.194667 3.499340 10 H 3.280151 2.762102 2.172434 1.094524 2.197903 11 H 2.762103 3.280151 3.282543 2.197903 1.094524 12 H 2.184570 3.342656 3.685149 3.499340 2.194667 13 H 3.433409 3.865372 3.289633 2.204038 1.094869 14 H 3.865372 3.433409 2.173085 1.094869 2.204038 15 C 4.468883 4.468883 3.365444 3.289810 3.289810 16 C 2.454252 2.847071 2.536684 2.965642 2.525509 17 C 2.847071 2.454252 1.551149 2.525509 2.965642 18 H 4.721243 4.721243 3.540394 2.974771 2.974770 19 H 2.738213 3.267097 3.298317 3.973499 3.478879 20 H 3.267098 2.738215 2.175873 3.478879 3.973499 21 H 5.467843 5.467843 4.354458 4.356491 4.356491 22 O 4.145492 3.757363 2.498011 2.947698 3.499824 23 O 3.757363 4.145493 3.489139 3.499826 2.947700 6 7 8 9 10 6 C 0.000000 7 H 2.281570 0.000000 8 H 3.437671 2.551499 0.000000 9 H 3.685149 4.300413 2.510185 0.000000 10 H 3.282542 4.135691 3.337907 2.500097 0.000000 11 H 2.172434 3.337908 4.135691 4.173368 2.336788 12 H 1.094072 2.510185 4.300413 4.778573 4.173368 13 H 2.173086 4.245899 4.902353 4.190686 2.931861 14 H 3.289632 4.902353 4.245899 2.512893 1.759479 15 C 3.365444 5.449691 5.449691 3.939727 4.357217 16 C 1.551149 3.299771 3.854233 3.491278 3.963508 17 C 2.536684 3.854234 3.299771 2.181770 3.475134 18 H 3.540393 5.719824 5.719825 4.095518 3.943619 19 H 2.175873 3.316649 4.129160 4.180780 4.913345 20 H 3.298317 4.129161 3.316651 2.479630 4.312801 21 H 4.354457 6.414377 6.414377 4.816320 5.406995 22 O 3.489137 5.183421 4.585331 2.806507 3.946847 23 O 2.498012 4.585331 5.183421 4.338062 4.574774 11 12 13 14 15 11 H 0.000000 12 H 2.500097 0.000000 13 H 1.759479 2.512893 0.000000 14 H 2.931861 4.190686 2.353676 0.000000 15 C 4.357217 3.939725 2.870752 2.870753 0.000000 16 C 3.475135 2.181770 2.757865 3.356324 2.314045 17 C 3.963508 3.491278 3.356323 2.757864 2.314046 18 H 3.943617 4.095516 2.340072 2.340075 1.102749 19 H 4.312801 2.479630 3.739966 4.423583 3.095733 20 H 4.913345 4.180781 4.423583 3.739966 3.095733 21 H 5.406994 4.816319 3.831925 3.831925 1.096986 22 O 4.574771 4.338061 3.493105 2.610016 1.412353 23 O 3.946849 2.806507 2.610019 3.493108 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933491 2.933492 0.000000 19 H 1.094370 2.209929 3.879837 0.000000 20 H 2.209929 1.094370 3.879837 2.371076 0.000000 21 H 3.158278 3.158278 1.794864 3.708744 3.708743 22 O 2.366296 1.428098 2.073994 3.096203 2.038878 23 O 1.428098 2.366295 2.073994 2.038878 3.096202 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051920 2.289867 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 -2.018648 0.669763 -0.669535 2 6 0 -2.018649 -0.669760 -0.669537 3 6 0 -0.797447 -1.295714 -0.028386 4 6 0 -0.701527 -0.777307 1.433521 5 6 0 -0.701526 0.777303 1.433523 6 6 0 -0.797446 1.295714 -0.028382 7 1 0 -2.823907 1.275752 -1.076532 8 1 0 -2.823908 -1.275747 -1.076536 9 1 0 -0.821599 -2.389286 -0.050954 10 1 0 -1.548350 -1.168397 2.006167 11 1 0 -1.548349 1.168392 2.006170 12 1 0 -0.821597 2.389287 -0.050948 13 1 0 0.207573 1.176835 1.894663 14 1 0 0.207572 -1.176841 1.894660 15 6 0 2.290331 0.000000 0.307719 16 6 0 0.428302 0.777315 -0.825168 17 6 0 0.428301 -0.777313 -0.825169 18 1 0 2.169741 -0.000001 1.403854 19 1 0 0.402362 1.185540 -1.840217 20 1 0 0.402363 -1.185536 -1.840219 21 1 0 3.358840 -0.000001 0.059392 22 8 0 1.685570 -1.144933 -0.256314 23 8 0 1.685571 1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 ********************************************************************** 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978395 0.654522 -0.051475 -0.033367 -0.025714 0.345817 2 C 0.654522 4.978395 0.345818 -0.025714 -0.033367 -0.051475 3 C -0.051475 0.345818 5.070546 0.345633 -0.039856 0.009582 4 C -0.033367 -0.025714 0.345633 5.086297 0.357693 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357693 5.086297 0.345633 6 C 0.345817 -0.051475 0.009582 -0.039856 0.345633 5.070546 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 14 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 15 C -0.000127 -0.000127 0.001077 0.000602 0.000602 0.001077 16 C -0.033693 -0.017402 -0.048200 -0.024581 -0.025786 0.347118 17 C -0.017402 -0.033693 0.347118 -0.025786 -0.024581 -0.048200 18 H -0.000110 -0.000110 0.002674 -0.001133 -0.001133 0.002674 19 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063394 20 H 0.001584 0.002431 -0.063394 0.006121 0.000110 0.003266 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.000846 0.002474 -0.045177 -0.001634 0.000883 -0.001098 23 O 0.002474 0.000846 -0.001098 0.000883 -0.001634 -0.045177 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.002125 -0.004798 -0.035311 2 C -0.047069 0.366283 -0.035311 -0.004798 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.030500 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.368588 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.030335 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001613 -0.030500 0.370090 7 H 0.592960 -0.006582 -0.000131 -0.000003 0.000493 -0.005881 8 H -0.006582 0.592960 -0.005881 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.002393 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002393 0.591211 -0.010652 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010652 0.591211 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000145 -0.002393 0.610101 13 H -0.000181 0.000019 -0.000134 0.004162 -0.035696 -0.001200 14 H 0.000019 -0.000181 -0.001200 -0.035696 0.004162 -0.000134 15 C 0.000001 0.000001 -0.000360 0.000015 0.000015 -0.000360 16 C 0.002220 0.000008 0.005516 0.000201 0.004510 -0.036973 17 C 0.000008 0.002220 -0.036973 0.004510 0.000201 0.005516 18 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 19 H 0.000333 0.000010 -0.000168 0.000008 -0.000159 -0.004994 20 H 0.000010 0.000333 -0.004994 -0.000159 0.000008 -0.000168 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 22 O 0.000003 -0.000051 0.000839 0.000158 -0.000019 -0.000074 23 O -0.000051 0.000003 -0.000074 -0.000019 0.000158 0.000839 13 14 15 16 17 18 1 C 0.005132 0.000880 -0.000127 -0.033693 -0.017402 -0.000110 2 C 0.000880 0.005132 -0.000127 -0.017402 -0.033693 -0.000110 3 C 0.001503 -0.033509 0.001077 -0.048200 0.347118 0.002674 4 C -0.032808 0.362107 0.000602 -0.024581 -0.025786 -0.001133 5 C 0.362107 -0.032808 0.000602 -0.025786 -0.024581 -0.001133 6 C -0.033509 0.001503 0.001077 0.347118 -0.048200 0.002674 7 H -0.000181 0.000019 0.000001 0.002220 0.000008 0.000000 8 H 0.000019 -0.000181 0.000001 0.000008 0.002220 0.000000 9 H -0.000134 -0.001200 -0.000360 0.005516 -0.036973 0.000073 10 H 0.004162 -0.035696 0.000015 0.000201 0.004510 0.000022 11 H -0.035696 0.004162 0.000015 0.004510 0.000201 0.000022 12 H -0.001200 -0.000134 -0.000360 -0.036973 0.005516 0.000073 13 H 0.587261 -0.009996 -0.000480 -0.009895 0.002526 0.000190 14 H -0.009996 0.587260 -0.000480 0.002526 -0.009895 0.000190 15 C -0.000480 -0.000480 4.641953 -0.057770 -0.057770 0.352791 16 C -0.009895 0.002526 -0.057770 4.895960 0.330847 0.002013 17 C 0.002526 -0.009895 -0.057770 0.330847 4.895960 0.002013 18 H 0.000190 0.000190 0.352791 0.002013 0.002013 0.701773 19 H 0.000255 -0.000040 0.005694 0.375348 -0.036499 -0.000608 20 H -0.000040 0.000255 0.005694 -0.036499 0.375348 -0.000608 21 H 0.000119 0.000119 0.373221 0.002829 0.002829 -0.073484 22 O -0.000390 0.009463 0.264207 -0.032037 0.227047 -0.053403 23 O 0.009463 -0.000390 0.264207 0.227047 -0.032037 -0.053403 19 20 21 22 23 1 C 0.002431 0.001584 0.000015 0.000846 0.002474 2 C 0.001584 0.002431 0.000015 0.002474 0.000846 3 C 0.003266 -0.063394 -0.000426 -0.045177 -0.001098 4 C 0.000110 0.006121 0.000148 -0.001634 0.000883 5 C 0.006121 0.000110 0.000148 0.000883 -0.001634 6 C -0.063394 0.003266 -0.000426 -0.001098 -0.045177 7 H 0.000333 0.000010 0.000000 0.000003 -0.000051 8 H 0.000010 0.000333 0.000000 -0.000051 0.000003 9 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 10 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 11 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 12 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 13 H 0.000255 -0.000040 0.000119 -0.000390 0.009463 14 H -0.000040 0.000255 0.000119 0.009463 -0.000390 15 C 0.005694 0.005694 0.373221 0.264207 0.264207 16 C 0.375348 -0.036499 0.002829 -0.032037 0.227047 17 C -0.036499 0.375348 0.002829 0.227047 -0.032037 18 H -0.000608 -0.000608 -0.073484 -0.053403 -0.053403 19 H 0.615013 -0.006016 0.000248 0.002697 -0.042461 20 H -0.006016 0.615013 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617899 -0.033602 -0.033602 22 O 0.002697 -0.042461 -0.033602 8.257476 -0.048506 23 O -0.042461 0.002697 -0.033602 -0.048506 8.257476 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.280858 5 C -0.280858 6 C -0.148797 7 H 0.130734 8 H 0.130734 9 H 0.129801 10 H 0.141595 11 H 0.141595 12 H 0.129801 13 H 0.150712 14 H 0.150712 15 C 0.206319 16 C 0.126690 17 C 0.126690 18 H 0.119483 19 H 0.141224 20 H 0.141224 21 H 0.143707 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018997 4 C 0.011449 5 C 0.011448 6 C -0.018997 15 C 0.469509 16 C 0.267915 17 C 0.267914 22 O -0.507641 23 O -0.507641 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= 2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= 5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7026 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0000 XXXZ= 18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= 4.0965 ZZXY= 0.0000 N-N= 6.768650599959D+02 E-N=-2.518922344316D+03 KE= 4.960157388297D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C9H12O2|MMN115|15- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1|| 0,1|C,0.0853185495,0.7288243099,-0.0067607851|C,0.0853217957,2.0683470 516,-0.0067784486|C,-1.1366063483,2.6943108641,0.6329770122|C,-1.23418 9184,2.1759211766,2.0947800185|C,-1.2341930957,0.6213117603,2.09480037 7|C,-1.1366127243,0.1028832856,0.6330110575|H,0.8910381014,0.122828861 4,-0.4128349729|H,0.8910443327,2.6743278687,-0.4128685467|H,-1.1124266 972,3.7878833715,0.6104233103|H,-0.3880172397,2.5670160502,2.668383091 1|H,-0.3880232237,0.2302276309,2.6684138529|H,-1.1124384861,-0.9906899 34,0.6104859078|H,-2.1438169869,0.2217867278,2.5549117715|H,-2.1438110 967,2.5754628112,2.5548808318|C,-4.2247676642,1.3986079068,0.965587638 2|C,-2.3614531971,0.6212758559,-0.1651732339|C,-2.3614497356,2.1759033 677,-0.1651930569|H,-4.1054233582,1.3986208504,2.0618591545|H,-2.33436 05183,0.2130385646,-1.1801872121|H,-2.3343566229,2.584114516,-1.180217 5608|H,-5.2929937298,1.3986075247,0.7160462575|O,-3.6193629337,2.54353 30246,0.4022287297|O,-3.6193689571,0.2536664634,0.4022558065||Version= EM64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.158e-009|RMSF=5.788e-0 05|Dipole=0.5490078,-0.0000011,0.042675|Quadrupole=0.3170476,-1.337927 2,1.0208796,-0.0000253,-1.6733048,0.00003|PG=C01 [X(C9H12O2)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 7 minutes 24.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 12:21:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.chk" --------------------------------------------------------- exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1 --------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0853185495,0.7288243099,-0.0067607851 C,0,0.0853217957,2.0683470516,-0.0067784486 C,0,-1.1366063483,2.6943108641,0.6329770122 C,0,-1.234189184,2.1759211766,2.0947800185 C,0,-1.2341930957,0.6213117603,2.094800377 C,0,-1.1366127243,0.1028832856,0.6330110575 H,0,0.8910381014,0.1228288614,-0.4128349729 H,0,0.8910443327,2.6743278687,-0.4128685467 H,0,-1.1124266972,3.7878833715,0.6104233103 H,0,-0.3880172397,2.5670160502,2.6683830911 H,0,-0.3880232237,0.2302276309,2.6684138529 H,0,-1.1124384861,-0.990689934,0.6104859078 H,0,-2.1438169869,0.2217867278,2.5549117715 H,0,-2.1438110967,2.5754628112,2.5548808318 C,0,-4.2247676642,1.3986079068,0.9655876382 C,0,-2.3614531971,0.6212758559,-0.1651732339 C,0,-2.3614497356,2.1759033677,-0.1651930569 H,0,-4.1054233582,1.3986208504,2.0618591545 H,0,-2.3343605183,0.2130385646,-1.1801872121 H,0,-2.3343566229,2.584114516,-1.1802175608 H,0,-5.2929937298,1.3986075247,0.7160462575 O,0,-3.6193629337,2.5435330246,0.4022287297 O,0,-3.6193689571,0.2536664634,0.4022558065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6977 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8864 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6977 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0652 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7395 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 106.3537 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7442 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 108.8416 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.9317 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9788 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.0096 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9354 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.4023 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9578 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9354 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.4023 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.0096 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9578 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0652 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7395 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 106.3536 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7442 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.8416 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.9317 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3617 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.4957 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.4957 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.0671 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.0671 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3202 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.4538 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 113.8944 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9021 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.917 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1158 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.4538 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 113.8943 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9021 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.917 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.1158 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1093 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1093 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1129 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1129 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7679 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5029 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 58.9588 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3666 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3626 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -121.9067 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7679 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5029 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -58.9588 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3666 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3626 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 121.9067 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.794 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.7066 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -176.8887 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7331 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.2325 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.1722 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 60.3085 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -178.1909 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -61.7862 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 55.8743 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -67.1496 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 172.9918 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -60.332 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 176.6441 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 56.7855 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.2124 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 55.1886 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.67 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.3138 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.6503 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.3137 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 119.0359 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.6503 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -119.0359 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.794 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7331 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -60.3085 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.7066 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.2325 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 178.1909 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.8887 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.1722 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 61.7862 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -55.8744 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 67.1495 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -172.9919 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 60.332 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -176.6442 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -56.7856 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.2125 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -55.1886 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.6699 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.0679 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -137.6884 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -19.0986 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.0678 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 137.6885 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 19.0987 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 121.5617 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -122.63 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.5615 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 115.8084 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 122.6301 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -115.8083 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 108.3201 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.4354 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -130.5104 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -108.3202 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.4352 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 130.5103 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085319 0.728824 -0.006761 2 6 0 0.085322 2.068347 -0.006778 3 6 0 -1.136606 2.694311 0.632977 4 6 0 -1.234189 2.175921 2.094780 5 6 0 -1.234193 0.621312 2.094800 6 6 0 -1.136613 0.102883 0.633011 7 1 0 0.891038 0.122829 -0.412835 8 1 0 0.891044 2.674328 -0.412869 9 1 0 -1.112427 3.787883 0.610423 10 1 0 -0.388017 2.567016 2.668383 11 1 0 -0.388023 0.230228 2.668414 12 1 0 -1.112438 -0.990690 0.610486 13 1 0 -2.143817 0.221787 2.554912 14 1 0 -2.143811 2.575463 2.554881 15 6 0 -4.224768 1.398608 0.965588 16 6 0 -2.361453 0.621276 -0.165173 17 6 0 -2.361450 2.175903 -0.165193 18 1 0 -4.105423 1.398621 2.061859 19 1 0 -2.334361 0.213039 -1.180187 20 1 0 -2.334357 2.584115 -1.180218 21 1 0 -5.292994 1.398608 0.716046 22 8 0 -3.619363 2.543533 0.402229 23 8 0 -3.619369 0.253666 0.402256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514670 0.000000 4 C 2.872571 2.483793 1.554065 0.000000 5 C 2.483793 2.872571 2.538459 1.554609 0.000000 6 C 1.514670 2.401146 2.591428 2.538459 1.554065 7 H 1.086881 2.144552 3.437671 3.875553 3.324655 8 H 2.144552 1.086881 2.281570 3.324655 3.875553 9 H 3.342656 2.184570 1.094072 2.194667 3.499340 10 H 3.280151 2.762102 2.172434 1.094524 2.197903 11 H 2.762103 3.280151 3.282543 2.197903 1.094524 12 H 2.184570 3.342656 3.685149 3.499340 2.194667 13 H 3.433409 3.865372 3.289633 2.204038 1.094869 14 H 3.865372 3.433409 2.173085 1.094869 2.204038 15 C 4.468883 4.468883 3.365444 3.289810 3.289810 16 C 2.454252 2.847071 2.536684 2.965642 2.525509 17 C 2.847071 2.454252 1.551149 2.525509 2.965642 18 H 4.721243 4.721243 3.540394 2.974771 2.974770 19 H 2.738213 3.267097 3.298317 3.973499 3.478879 20 H 3.267098 2.738215 2.175873 3.478879 3.973499 21 H 5.467843 5.467843 4.354458 4.356491 4.356491 22 O 4.145492 3.757363 2.498011 2.947698 3.499824 23 O 3.757363 4.145493 3.489139 3.499826 2.947700 6 7 8 9 10 6 C 0.000000 7 H 2.281570 0.000000 8 H 3.437671 2.551499 0.000000 9 H 3.685149 4.300413 2.510185 0.000000 10 H 3.282542 4.135691 3.337907 2.500097 0.000000 11 H 2.172434 3.337908 4.135691 4.173368 2.336788 12 H 1.094072 2.510185 4.300413 4.778573 4.173368 13 H 2.173086 4.245899 4.902353 4.190686 2.931861 14 H 3.289632 4.902353 4.245899 2.512893 1.759479 15 C 3.365444 5.449691 5.449691 3.939727 4.357217 16 C 1.551149 3.299771 3.854233 3.491278 3.963508 17 C 2.536684 3.854234 3.299771 2.181770 3.475134 18 H 3.540393 5.719824 5.719825 4.095518 3.943619 19 H 2.175873 3.316649 4.129160 4.180780 4.913345 20 H 3.298317 4.129161 3.316651 2.479630 4.312801 21 H 4.354457 6.414377 6.414377 4.816320 5.406995 22 O 3.489137 5.183421 4.585331 2.806507 3.946847 23 O 2.498012 4.585331 5.183421 4.338062 4.574774 11 12 13 14 15 11 H 0.000000 12 H 2.500097 0.000000 13 H 1.759479 2.512893 0.000000 14 H 2.931861 4.190686 2.353676 0.000000 15 C 4.357217 3.939725 2.870752 2.870753 0.000000 16 C 3.475135 2.181770 2.757865 3.356324 2.314045 17 C 3.963508 3.491278 3.356323 2.757864 2.314046 18 H 3.943617 4.095516 2.340072 2.340075 1.102749 19 H 4.312801 2.479630 3.739966 4.423583 3.095733 20 H 4.913345 4.180781 4.423583 3.739966 3.095733 21 H 5.406994 4.816319 3.831925 3.831925 1.096986 22 O 4.574771 4.338061 3.493105 2.610016 1.412353 23 O 3.946849 2.806507 2.610019 3.493108 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933491 2.933492 0.000000 19 H 1.094370 2.209929 3.879837 0.000000 20 H 2.209929 1.094370 3.879837 2.371076 0.000000 21 H 3.158278 3.158278 1.794864 3.708744 3.708743 22 O 2.366296 1.428098 2.073994 3.096203 2.038878 23 O 1.428098 2.366295 2.073994 2.038878 3.096202 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051920 2.289867 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 -2.018648 0.669763 -0.669535 2 6 0 -2.018649 -0.669760 -0.669537 3 6 0 -0.797447 -1.295714 -0.028386 4 6 0 -0.701527 -0.777307 1.433521 5 6 0 -0.701526 0.777303 1.433523 6 6 0 -0.797446 1.295714 -0.028382 7 1 0 -2.823907 1.275752 -1.076532 8 1 0 -2.823908 -1.275747 -1.076536 9 1 0 -0.821599 -2.389286 -0.050954 10 1 0 -1.548350 -1.168397 2.006167 11 1 0 -1.548349 1.168392 2.006170 12 1 0 -0.821597 2.389287 -0.050948 13 1 0 0.207573 1.176835 1.894663 14 1 0 0.207572 -1.176841 1.894660 15 6 0 2.290331 0.000000 0.307719 16 6 0 0.428302 0.777315 -0.825168 17 6 0 0.428301 -0.777313 -0.825169 18 1 0 2.169741 -0.000001 1.403854 19 1 0 0.402362 1.185540 -1.840217 20 1 0 0.402363 -1.185536 -1.840219 21 1 0 3.358840 -0.000001 0.059392 22 8 0 1.685570 -1.144933 -0.256314 23 8 0 1.685571 1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 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 676.8650599959 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\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1.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) = -500.584879973 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. 47 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= 1.97D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 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 -10.27628 -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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978395 0.654522 -0.051475 -0.033367 -0.025714 0.345817 2 C 0.654522 4.978395 0.345818 -0.025714 -0.033367 -0.051475 3 C -0.051475 0.345818 5.070547 0.345633 -0.039856 0.009582 4 C -0.033367 -0.025714 0.345633 5.086298 0.357693 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357693 5.086298 0.345633 6 C 0.345817 -0.051475 0.009582 -0.039856 0.345633 5.070547 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 14 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 15 C -0.000127 -0.000127 0.001077 0.000602 0.000602 0.001077 16 C -0.033693 -0.017402 -0.048200 -0.024581 -0.025786 0.347118 17 C -0.017402 -0.033693 0.347118 -0.025786 -0.024581 -0.048200 18 H -0.000110 -0.000110 0.002674 -0.001133 -0.001133 0.002674 19 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063394 20 H 0.001584 0.002431 -0.063394 0.006121 0.000110 0.003266 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.000846 0.002474 -0.045177 -0.001634 0.000883 -0.001098 23 O 0.002474 0.000846 -0.001098 0.000883 -0.001634 -0.045177 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.002125 -0.004798 -0.035311 2 C -0.047069 0.366283 -0.035311 -0.004798 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.030500 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.368588 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.030335 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001613 -0.030500 0.370090 7 H 0.592960 -0.006582 -0.000131 -0.000003 0.000493 -0.005881 8 H -0.006582 0.592960 -0.005881 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.002393 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002393 0.591211 -0.010652 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010652 0.591211 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000145 -0.002393 0.610101 13 H -0.000181 0.000019 -0.000134 0.004162 -0.035696 -0.001200 14 H 0.000019 -0.000181 -0.001200 -0.035696 0.004162 -0.000134 15 C 0.000001 0.000001 -0.000360 0.000015 0.000015 -0.000360 16 C 0.002220 0.000008 0.005516 0.000201 0.004510 -0.036973 17 C 0.000008 0.002220 -0.036973 0.004510 0.000201 0.005516 18 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 19 H 0.000333 0.000010 -0.000168 0.000008 -0.000159 -0.004994 20 H 0.000010 0.000333 -0.004994 -0.000159 0.000008 -0.000168 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 22 O 0.000003 -0.000051 0.000839 0.000158 -0.000019 -0.000074 23 O -0.000051 0.000003 -0.000074 -0.000019 0.000158 0.000839 13 14 15 16 17 18 1 C 0.005132 0.000880 -0.000127 -0.033693 -0.017402 -0.000110 2 C 0.000880 0.005132 -0.000127 -0.017402 -0.033693 -0.000110 3 C 0.001503 -0.033509 0.001077 -0.048200 0.347118 0.002674 4 C -0.032808 0.362107 0.000602 -0.024581 -0.025786 -0.001133 5 C 0.362107 -0.032808 0.000602 -0.025786 -0.024581 -0.001133 6 C -0.033509 0.001503 0.001077 0.347118 -0.048200 0.002674 7 H -0.000181 0.000019 0.000001 0.002220 0.000008 0.000000 8 H 0.000019 -0.000181 0.000001 0.000008 0.002220 0.000000 9 H -0.000134 -0.001200 -0.000360 0.005516 -0.036973 0.000073 10 H 0.004162 -0.035696 0.000015 0.000201 0.004510 0.000022 11 H -0.035696 0.004162 0.000015 0.004510 0.000201 0.000022 12 H -0.001200 -0.000134 -0.000360 -0.036973 0.005516 0.000073 13 H 0.587260 -0.009996 -0.000480 -0.009895 0.002526 0.000190 14 H -0.009996 0.587260 -0.000480 0.002526 -0.009895 0.000190 15 C -0.000480 -0.000480 4.641952 -0.057770 -0.057770 0.352791 16 C -0.009895 0.002526 -0.057770 4.895960 0.330848 0.002013 17 C 0.002526 -0.009895 -0.057770 0.330848 4.895960 0.002013 18 H 0.000190 0.000190 0.352791 0.002013 0.002013 0.701774 19 H 0.000255 -0.000040 0.005694 0.375348 -0.036499 -0.000608 20 H -0.000040 0.000255 0.005694 -0.036499 0.375348 -0.000608 21 H 0.000119 0.000119 0.373221 0.002829 0.002829 -0.073484 22 O -0.000390 0.009463 0.264207 -0.032037 0.227047 -0.053403 23 O 0.009463 -0.000390 0.264207 0.227047 -0.032037 -0.053403 19 20 21 22 23 1 C 0.002431 0.001584 0.000015 0.000846 0.002474 2 C 0.001584 0.002431 0.000015 0.002474 0.000846 3 C 0.003266 -0.063394 -0.000426 -0.045177 -0.001098 4 C 0.000110 0.006121 0.000148 -0.001634 0.000883 5 C 0.006121 0.000110 0.000148 0.000883 -0.001634 6 C -0.063394 0.003266 -0.000426 -0.001098 -0.045177 7 H 0.000333 0.000010 0.000000 0.000003 -0.000051 8 H 0.000010 0.000333 0.000000 -0.000051 0.000003 9 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 10 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 11 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 12 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 13 H 0.000255 -0.000040 0.000119 -0.000390 0.009463 14 H -0.000040 0.000255 0.000119 0.009463 -0.000390 15 C 0.005694 0.005694 0.373221 0.264207 0.264207 16 C 0.375348 -0.036499 0.002829 -0.032037 0.227047 17 C -0.036499 0.375348 0.002829 0.227047 -0.032037 18 H -0.000608 -0.000608 -0.073484 -0.053403 -0.053403 19 H 0.615013 -0.006016 0.000248 0.002697 -0.042461 20 H -0.006016 0.615013 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617900 -0.033602 -0.033602 22 O 0.002697 -0.042461 -0.033602 8.257476 -0.048506 23 O -0.042461 0.002697 -0.033602 -0.048506 8.257476 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148798 4 C -0.280859 5 C -0.280859 6 C -0.148798 7 H 0.130734 8 H 0.130734 9 H 0.129801 10 H 0.141595 11 H 0.141595 12 H 0.129801 13 H 0.150712 14 H 0.150712 15 C 0.206319 16 C 0.126691 17 C 0.126691 18 H 0.119483 19 H 0.141224 20 H 0.141224 21 H 0.143707 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018997 4 C 0.011448 5 C 0.011448 6 C -0.018997 15 C 0.469509 16 C 0.267915 17 C 0.267915 22 O -0.507641 23 O -0.507641 APT charges: 1 1 C -0.029106 2 C -0.029106 3 C 0.045598 4 C 0.072401 5 C 0.072401 6 C 0.045597 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.039032 11 H -0.039032 12 H -0.046242 13 H -0.023014 14 H -0.023014 15 C 0.841424 16 C 0.439910 17 C 0.439909 18 H -0.105722 19 H -0.066554 20 H -0.066554 21 H -0.075995 22 O -0.690652 23 O -0.690652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000644 4 C 0.010355 5 C 0.010355 6 C -0.000645 15 C 0.659706 16 C 0.373356 17 C 0.373355 22 O -0.690652 23 O -0.690652 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= 2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= 5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7027 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0000 XXXZ= 18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= 4.0965 ZZXY= 0.0000 N-N= 6.768650599959D+02 E-N=-2.518922344052D+03 KE= 4.960157384373D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.747 0.000 114.202 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 --- -9.0957 -1.7196 -0.0006 0.0003 0.0004 6.7491 Low frequencies --- 109.2847 159.5235 236.6403 Diagonal vibrational polarizability: 12.0994544 3.4683671 9.7991970 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 -- 109.2829 159.5216 236.6396 Red. masses -- 5.2671 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4601 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 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 6 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 7 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 8 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 10 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 11 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 12 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 14 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 15 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 16 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 19 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 20 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 21 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 250.3997 349.9547 366.8574 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 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 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 3 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 5 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 6 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 7 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 8 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 9 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 10 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 11 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 13 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 14 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 15 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 17 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 18 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 19 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 20 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 21 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 22 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2789 489.1122 584.4447 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9165 0.3600 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 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 5 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 6 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 7 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 8 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 9 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 10 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 11 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 12 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 13 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 14 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 15 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 16 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 17 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 18 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 19 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 20 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 21 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 22 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 23 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 10 11 12 A A A Frequencies -- 621.1116 638.8541 717.0258 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2620 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 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 3 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 4 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 5 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 6 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 7 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 8 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 9 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 10 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 11 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 12 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 13 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 14 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 15 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 16 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 17 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 18 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 19 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 20 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 21 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 22 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 23 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 744.0031 793.4599 797.3700 Red. masses -- 9.8962 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2186 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 4 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 5 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 6 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 7 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 8 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 9 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 10 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 11 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 12 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 13 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 14 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 15 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 16 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 17 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 18 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 19 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 20 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 21 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 16 17 18 A A A Frequencies -- 832.7669 835.2467 870.3140 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4253 4.5304 7.1574 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 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 3 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 4 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 5 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 6 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 7 1 -0.07 0.01 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 8 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 9 1 0.00 -0.05 -0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 10 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 11 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 12 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 13 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 14 1 -0.19 -0.34 0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 16 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 17 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 19 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 20 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 21 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 22 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 23 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 952.4239 962.5356 964.1256 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9538 0.2371 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 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 3 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 4 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 5 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 6 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 7 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 8 1 0.35 -0.22 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 9 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 10 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 11 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 12 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 13 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 14 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 16 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 17 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 18 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.02 0.00 19 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 20 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 21 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5936 999.4915 1025.1733 Red. masses -- 2.7321 4.8962 4.5442 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0445 16.5765 10.8244 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 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 3 6 0.05 0.08 0.05 0.03 -0.01 0.01 -0.04 0.25 0.01 4 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 5 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 6 6 -0.05 0.08 -0.05 0.03 0.01 0.01 0.04 0.25 -0.01 7 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 8 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 9 1 0.20 0.08 0.12 0.29 -0.01 -0.03 -0.11 0.25 0.13 10 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 11 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 12 1 -0.20 0.08 -0.12 0.29 0.01 -0.03 0.11 0.25 -0.13 13 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 14 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 15 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 17 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 18 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 20 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 21 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 23 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8099 1052.1462 1066.6792 Red. masses -- 2.4748 2.1470 3.1889 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0644 1.0818 11.8217 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 0.04 0.01 0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 3 6 -0.08 -0.05 -0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 4 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 5 6 0.01 -0.18 0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 6 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 7 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 8 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 9 1 -0.04 -0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 10 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 11 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 12 1 -0.04 0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 13 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 14 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 15 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 16 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 0.16 0.05 0.07 17 6 0.05 0.10 -0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 18 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.10 0.00 19 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 20 1 0.12 0.41 -0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 21 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 22 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 0.05 0.07 23 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5905 1117.5055 1138.1822 Red. masses -- 2.8446 2.7905 2.1699 Frc consts -- 2.0007 2.0532 1.6562 IR Inten -- 24.3540 12.6067 130.2275 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 0.01 -0.01 -0.03 0.00 0.03 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 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 5 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 6 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 7 1 -0.18 -0.17 0.05 0.03 0.08 0.01 0.13 0.27 0.08 8 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 9 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 10 1 -0.02 0.11 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 11 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 12 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 13 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 14 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 15 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 16 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 17 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 18 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 19 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 20 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 21 1 0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 22 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 23 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0904 1169.3510 1191.2052 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6732 IR Inten -- 26.5501 8.3613 111.0580 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 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 4 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 7 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 8 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 9 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 10 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 11 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 12 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 13 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 -0.04 0.04 14 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 0.04 0.04 15 6 0.02 0.00 -0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 16 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 0.03 17 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 18 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 19 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 20 1 0.04 0.23 -0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 21 1 0.11 0.00 0.26 0.04 0.00 0.09 0.37 0.00 0.62 22 8 0.02 0.01 0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 23 8 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.3872 1219.2452 1268.6880 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 0.0095 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 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 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 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 5 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 7 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 8 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 9 1 0.20 -0.03 0.31 0.00 0.00 0.04 0.34 -0.01 -0.06 10 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 -0.04 0.39 0.10 11 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 0.04 0.39 -0.10 12 1 0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 0.06 13 1 -0.02 0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 0.13 14 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 -0.13 15 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 17 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 18 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 19 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 -0.05 -0.15 -0.03 20 1 0.06 0.05 -0.02 0.02 0.07 -0.03 0.05 -0.15 0.03 21 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 22 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4477 1326.1229 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0149 0.5970 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 -0.03 0.03 0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 3 6 0.11 0.02 0.02 0.02 0.00 -0.11 0.08 0.01 0.01 4 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 0.01 0.01 -0.01 5 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 -0.01 0.01 0.01 6 6 0.11 -0.02 0.02 -0.02 0.00 0.11 -0.08 0.01 -0.01 7 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 0.11 0.13 0.05 8 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 -0.11 0.13 -0.05 9 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 -0.33 0.02 -0.14 10 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 0.21 0.11 11 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 0.21 -0.11 12 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 0.33 0.02 0.14 13 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 0.01 -0.23 0.15 14 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 -0.01 -0.23 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 -0.01 -0.03 -0.02 17 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 0.01 -0.03 0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 0.33 0.26 0.09 20 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 -0.33 0.26 -0.09 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2130 1348.1793 1372.8914 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 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 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 5 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 6 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 7 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 8 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 9 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 10 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 11 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 12 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 13 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 14 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 17 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 20 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 22 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 23 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 1379.6281 1394.4746 1397.2935 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2756 0.2829 1.3804 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 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 3 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 4 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 5 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 6 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 7 1 0.00 -0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 8 1 0.00 0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 9 1 -0.03 0.03 0.21 0.12 0.00 0.19 0.08 0.01 -0.43 10 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 11 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 12 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 13 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 14 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 17 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 19 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 20 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 21 1 0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 0.04 22 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 23 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5449 1458.1026 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1215 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 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 5 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 6 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 7 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 8 1 0.20 -0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 9 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 10 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 11 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 12 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 13 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 14 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 19 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 20 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 21 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5974 1688.6056 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4805 4.9338 1.0689 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 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 9 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 10 1 0.32 -0.24 0.27 0.05 -0.03 0.04 0.04 0.00 0.05 11 1 0.32 0.24 0.27 0.05 0.03 0.04 0.04 0.00 0.05 12 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 13 1 -0.29 0.26 0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 14 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 15 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 19 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 20 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 21 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3849 3066.3923 3068.2191 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8287 16.5062 90.0783 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 0.00 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 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.40 0.17 -0.26 0.02 0.01 -0.01 11 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 19 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 20 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 21 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4801 3076.0742 3087.0828 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7481 33.6930 75.0539 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 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 10 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 11 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 12 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 13 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 14 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 20 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 21 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8728 3099.6183 3100.3838 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2319 0.1992 5.4647 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 0.00 0.00 0.00 0.00 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 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 8 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 9 1 0.02 0.68 0.01 0.00 -0.03 0.00 0.02 0.61 0.01 10 1 0.05 0.02 -0.03 -0.37 -0.17 0.26 0.09 0.04 -0.06 11 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 0.09 -0.04 -0.06 12 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 -0.61 0.01 13 1 0.08 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 14 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 -0.12 0.29 20 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0326 3183.2215 3205.5120 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4647 8.3747 31.6066 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 0.04 0.03 0.02 -0.05 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204481528.165761667.70596 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): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.3 (Joules/Mol) 125.67718 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.52 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.93 1438.04 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.48 4422.05 4425.78 4441.62 4454.26 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.788 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 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 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 0.849211D-77 -77.070984 -177.462500 Total V=0 0.112439D+16 15.050918 34.656019 Vib (Bot) 0.212814D-90 -90.672001 -208.779997 Vib (Bot) 1 0.187443D+01 0.272869 0.628304 Vib (Bot) 2 0.126751D+01 0.102952 0.237055 Vib (Bot) 3 0.829867D+00 -0.080992 -0.186490 Vib (Bot) 4 0.779293D+00 -0.108299 -0.249368 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497328D+00 -0.303357 -0.698505 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339256D+00 -0.469472 -1.080999 Vib (Bot) 9 0.259568D+00 -0.585748 -1.348736 Vib (V=0) 0.281774D+02 1.449901 3.338521 Vib (V=0) 1 0.243997D+01 0.387384 0.891985 Vib (V=0) 2 0.186257D+01 0.270111 0.621955 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186662 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069268 -0.000045227 0.000038123 2 6 -0.000069266 0.000045222 0.000038119 3 6 0.000071123 -0.000033125 -0.000026016 4 6 0.000002890 -0.000059245 0.000021409 5 6 0.000002876 0.000059245 0.000021450 6 6 0.000071116 0.000033106 -0.000026045 7 1 -0.000000707 -0.000009011 -0.000004438 8 1 -0.000000708 0.000009011 -0.000004440 9 1 -0.000000220 -0.000013310 0.000003571 10 1 -0.000010302 0.000010803 0.000020336 11 1 -0.000010298 -0.000010797 0.000020328 12 1 -0.000000217 0.000013311 0.000003577 13 1 0.000043317 -0.000008753 -0.000009772 14 1 0.000043315 0.000008758 -0.000009756 15 6 -0.000227141 0.000000045 0.000209047 16 6 -0.000051661 -0.000088245 -0.000019233 17 6 -0.000051674 0.000088265 -0.000019197 18 1 0.000060017 -0.000000017 -0.000116295 19 1 -0.000019546 0.000013542 0.000027847 20 1 -0.000019533 -0.000013522 0.000027862 21 1 0.000094238 0.000000014 -0.000026024 22 8 0.000070805 0.000089588 -0.000085261 23 8 0.000070844 -0.000089656 -0.000085192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227141 RMS 0.000057873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109902 RMS 0.000024795 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 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 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 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 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 0.31824 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056025 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R12 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A15 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A16 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A17 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A18 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A26 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A33 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A34 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A35 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A36 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A42 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A46 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A48 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A49 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A50 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D3 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D6 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D7 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D8 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D9 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D10 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D11 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D12 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D13 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D14 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D15 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D16 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D19 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D22 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D23 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D25 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D26 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D27 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D28 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D29 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D30 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D31 0.99109 0.00002 0.00000 0.00025 0.00025 0.99134 D32 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D33 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D34 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D37 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D38 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D41 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D42 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D46 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D47 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D48 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D49 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D50 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D51 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D52 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D53 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D54 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D55 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D56 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D57 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D58 -0.99110 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D59 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D60 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D61 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D62 1.78142 -0.00004 0.00000 -0.00280 -0.00280 1.77862 D63 -2.40312 0.00002 0.00000 -0.00193 -0.00193 -2.40504 D64 -0.33333 0.00000 0.00000 -0.00238 -0.00238 -0.33571 D65 -1.78142 0.00004 0.00000 0.00280 0.00280 -1.77862 D66 2.40312 -0.00002 0.00000 0.00193 0.00193 2.40504 D67 0.33333 0.00000 0.00000 0.00237 0.00237 0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D70 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D71 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02124 -0.00001 0.00000 -0.00027 -0.00027 2.02097 D74 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D75 -2.02124 0.00001 0.00000 0.00026 0.00026 -2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89054 -0.00001 0.00000 -0.00136 -0.00136 1.88918 D78 -0.19959 0.00000 0.00000 -0.00142 -0.00142 -0.20101 D79 -2.27784 0.00000 0.00000 -0.00128 -0.00128 -2.27912 D80 -1.89054 0.00001 0.00000 0.00137 0.00137 -1.88918 D81 0.19958 0.00000 0.00000 0.00143 0.00143 0.20101 D82 2.27783 0.00000 0.00000 0.00128 0.00128 2.27912 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004878 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.376592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|MMN115|15- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||exercise2_exo_IRCforwardfinalproduct_opt_min_b3lyp_trial1| |0,1|C,0.0853185495,0.7288243099,-0.0067607851|C,0.0853217957,2.068347 0516,-0.0067784486|C,-1.1366063483,2.6943108641,0.6329770122|C,-1.2341 89184,2.1759211766,2.0947800185|C,-1.2341930957,0.6213117603,2.0948003 77|C,-1.1366127243,0.1028832856,0.6330110575|H,0.8910381014,0.12282886 14,-0.4128349729|H,0.8910443327,2.6743278687,-0.4128685467|H,-1.112426 6972,3.7878833715,0.6104233103|H,-0.3880172397,2.5670160502,2.66838309 11|H,-0.3880232237,0.2302276309,2.6684138529|H,-1.1124384861,-0.990689 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VON LEIBNIZ Job cpu time: 0 days 0 hours 10 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 12:31:25 2017.