Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7420. 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 09-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_PRODUCT_B3_EXO.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; ------------------ EX2_PRODUCT_B3_EXO ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38259 0.96306 0. C 2.24252 1.7418 -1.21443 C 2.24252 0.18433 -1.21443 H -0.6773 0.96306 -0.29473 H 2.18951 2.19402 -2.22326 H 2.18951 -0.26788 -2.22327 H 0.57357 0.96306 1.08302 O 0.99382 -0.19484 -0.59677 O 0.99382 2.12096 -0.59676 C 3.46535 -0.33931 -0.41152 H 3.49072 -1.44609 -0.42298 C 4.684 0.29205 -1.05949 H 5.45844 -0.34526 -1.45515 C 4.684 1.63409 -1.05949 H 5.45844 2.2714 -1.45514 C 3.46535 2.26544 -0.41151 H 3.49071 3.37222 -0.42297 C 3.38772 1.73513 1.04362 H 4.24318 2.12231 1.62347 H 2.47618 2.12987 1.52716 C 3.38772 0.19099 1.04362 H 2.47618 -0.20375 1.52716 H 4.24318 -0.19619 1.62346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1001 estimate D2E/DX2 ! ! R2 R(1,7) 1.0997 estimate D2E/DX2 ! ! R3 R(1,8) 1.4389 estimate D2E/DX2 ! ! R4 R(1,9) 1.4389 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4438 estimate D2E/DX2 ! ! R8 R(2,16) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4438 estimate D2E/DX2 ! ! R11 R(3,10) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.1071 estimate D2E/DX2 ! ! R13 R(10,12) 1.5178 estimate D2E/DX2 ! ! R14 R(10,21) 1.5507 estimate D2E/DX2 ! ! R15 R(12,13) 1.0782 estimate D2E/DX2 ! ! R16 R(12,14) 1.342 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5178 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,18) 1.5507 estimate D2E/DX2 ! ! R21 R(18,19) 1.1036 estimate D2E/DX2 ! ! R22 R(18,20) 1.1048 estimate D2E/DX2 ! ! R23 R(18,21) 1.5441 estimate D2E/DX2 ! ! R24 R(21,22) 1.1048 estimate D2E/DX2 ! ! R25 R(21,23) 1.1036 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5408 estimate D2E/DX2 ! ! A2 A(4,1,8) 107.3464 estimate D2E/DX2 ! ! A3 A(4,1,9) 107.3465 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.5518 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.5519 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1637 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1153 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2257 estimate D2E/DX2 ! ! A9 A(3,2,16) 109.695 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9583 estimate D2E/DX2 ! ! A11 A(5,2,16) 111.7773 estimate D2E/DX2 ! ! A12 A(9,2,16) 111.7827 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1153 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2257 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.695 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9583 estimate D2E/DX2 ! ! A17 A(6,3,10) 111.7773 estimate D2E/DX2 ! ! A18 A(8,3,10) 111.7827 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4802 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4803 estimate D2E/DX2 ! ! A21 A(3,10,11) 110.4623 estimate D2E/DX2 ! ! A22 A(3,10,12) 105.7302 estimate D2E/DX2 ! ! A23 A(3,10,21) 109.2847 estimate D2E/DX2 ! ! A24 A(11,10,12) 113.1429 estimate D2E/DX2 ! ! A25 A(11,10,21) 110.6543 estimate D2E/DX2 ! ! A26 A(12,10,21) 107.3713 estimate D2E/DX2 ! ! A27 A(10,12,13) 119.1775 estimate D2E/DX2 ! ! A28 A(10,12,14) 114.5807 estimate D2E/DX2 ! ! A29 A(13,12,14) 126.2354 estimate D2E/DX2 ! ! A30 A(12,14,15) 126.2353 estimate D2E/DX2 ! ! A31 A(12,14,16) 114.5808 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.1775 estimate D2E/DX2 ! ! A33 A(2,16,14) 105.7301 estimate D2E/DX2 ! ! A34 A(2,16,17) 110.4622 estimate D2E/DX2 ! ! A35 A(2,16,18) 109.2846 estimate D2E/DX2 ! ! A36 A(14,16,17) 113.143 estimate D2E/DX2 ! ! A37 A(14,16,18) 107.3713 estimate D2E/DX2 ! ! A38 A(17,16,18) 110.6543 estimate D2E/DX2 ! ! A39 A(16,18,19) 109.527 estimate D2E/DX2 ! ! A40 A(16,18,20) 109.2581 estimate D2E/DX2 ! ! A41 A(16,18,21) 109.9973 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.5144 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.538 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.9346 estimate D2E/DX2 ! ! A45 A(10,21,18) 109.9973 estimate D2E/DX2 ! ! A46 A(10,21,22) 109.2581 estimate D2E/DX2 ! ! A47 A(10,21,23) 109.5271 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.9347 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.538 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.5144 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 133.481 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -100.3431 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 18.4323 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -133.4809 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 100.3431 estimate D2E/DX2 ! ! D6 D(8,1,9,2) -18.4323 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -113.3116 estimate D2E/DX2 ! ! D9 D(5,2,3,10) 126.2967 estimate D2E/DX2 ! ! D10 D(9,2,3,6) 113.3116 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0001 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -120.3917 estimate D2E/DX2 ! ! D13 D(16,2,3,6) -126.2967 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 120.3918 estimate D2E/DX2 ! ! D15 D(16,2,3,10) 0.0001 estimate D2E/DX2 ! ! D16 D(3,2,9,1) 11.2177 estimate D2E/DX2 ! ! D17 D(5,2,9,1) 131.4808 estimate D2E/DX2 ! ! D18 D(16,2,9,1) -107.788 estimate D2E/DX2 ! ! D19 D(3,2,16,14) 55.9558 estimate D2E/DX2 ! ! D20 D(3,2,16,17) 178.7016 estimate D2E/DX2 ! ! D21 D(3,2,16,18) -59.3321 estimate D2E/DX2 ! ! D22 D(5,2,16,14) -71.6567 estimate D2E/DX2 ! ! D23 D(5,2,16,17) 51.0891 estimate D2E/DX2 ! ! D24 D(5,2,16,18) 173.0554 estimate D2E/DX2 ! ! D25 D(9,2,16,14) 172.279 estimate D2E/DX2 ! ! D26 D(9,2,16,17) -64.9752 estimate D2E/DX2 ! ! D27 D(9,2,16,18) 56.9911 estimate D2E/DX2 ! ! D28 D(2,3,8,1) -11.2178 estimate D2E/DX2 ! ! D29 D(6,3,8,1) -131.4809 estimate D2E/DX2 ! ! D30 D(10,3,8,1) 107.7879 estimate D2E/DX2 ! ! D31 D(2,3,10,11) -178.7017 estimate D2E/DX2 ! ! D32 D(2,3,10,12) -55.9559 estimate D2E/DX2 ! ! D33 D(2,3,10,21) 59.332 estimate D2E/DX2 ! ! D34 D(6,3,10,11) -51.0891 estimate D2E/DX2 ! ! D35 D(6,3,10,12) 71.6566 estimate D2E/DX2 ! ! D36 D(6,3,10,21) -173.0555 estimate D2E/DX2 ! ! D37 D(8,3,10,11) 64.9752 estimate D2E/DX2 ! ! D38 D(8,3,10,12) -172.2791 estimate D2E/DX2 ! ! D39 D(8,3,10,21) -56.9912 estimate D2E/DX2 ! ! D40 D(3,10,12,13) -121.7875 estimate D2E/DX2 ! ! D41 D(3,10,12,14) 59.0791 estimate D2E/DX2 ! ! D42 D(11,10,12,13) -0.7658 estimate D2E/DX2 ! ! D43 D(11,10,12,14) -179.8992 estimate D2E/DX2 ! ! D44 D(21,10,12,13) 121.6215 estimate D2E/DX2 ! ! D45 D(21,10,12,14) -57.5119 estimate D2E/DX2 ! ! D46 D(3,10,21,18) -59.5167 estimate D2E/DX2 ! ! D47 D(3,10,21,22) 62.4826 estimate D2E/DX2 ! ! D48 D(3,10,21,23) 178.8027 estimate D2E/DX2 ! ! D49 D(11,10,21,18) 178.6326 estimate D2E/DX2 ! ! D50 D(11,10,21,22) -59.3681 estimate D2E/DX2 ! ! D51 D(11,10,21,23) 56.952 estimate D2E/DX2 ! ! D52 D(12,10,21,18) 54.7137 estimate D2E/DX2 ! ! D53 D(12,10,21,22) 176.713 estimate D2E/DX2 ! ! D54 D(12,10,21,23) -66.9669 estimate D2E/DX2 ! ! D55 D(10,12,14,15) 179.0619 estimate D2E/DX2 ! ! D56 D(10,12,14,16) 0.0 estimate D2E/DX2 ! ! D57 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D58 D(13,12,14,16) -179.0619 estimate D2E/DX2 ! ! D59 D(12,14,16,2) -59.0791 estimate D2E/DX2 ! ! D60 D(12,14,16,17) 179.8992 estimate D2E/DX2 ! ! D61 D(12,14,16,18) 57.5119 estimate D2E/DX2 ! ! D62 D(15,14,16,2) 121.7876 estimate D2E/DX2 ! ! D63 D(15,14,16,17) 0.7659 estimate D2E/DX2 ! ! D64 D(15,14,16,18) -121.6215 estimate D2E/DX2 ! ! D65 D(2,16,18,19) -178.8027 estimate D2E/DX2 ! ! D66 D(2,16,18,20) -62.4825 estimate D2E/DX2 ! ! D67 D(2,16,18,21) 59.5167 estimate D2E/DX2 ! ! D68 D(14,16,18,19) 66.9669 estimate D2E/DX2 ! ! D69 D(14,16,18,20) -176.7129 estimate D2E/DX2 ! ! D70 D(14,16,18,21) -54.7137 estimate D2E/DX2 ! ! D71 D(17,16,18,19) -56.952 estimate D2E/DX2 ! ! D72 D(17,16,18,20) 59.3681 estimate D2E/DX2 ! ! D73 D(17,16,18,21) -178.6327 estimate D2E/DX2 ! ! D74 D(16,18,21,10) 0.0 estimate D2E/DX2 ! ! D75 D(16,18,21,22) -120.9981 estimate D2E/DX2 ! ! D76 D(16,18,21,23) 121.0763 estimate D2E/DX2 ! ! D77 D(19,18,21,10) -121.0762 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 117.9256 estimate D2E/DX2 ! ! D79 D(19,18,21,23) 0.0 estimate D2E/DX2 ! ! D80 D(20,18,21,10) 120.9981 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 0.0 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -117.9256 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 0.382586 0.963061 0.000000 2 6 0 2.242516 1.741797 -1.214427 3 6 0 2.242518 0.184334 -1.214431 4 1 0 -0.677298 0.963060 -0.294725 5 1 0 2.189511 2.194019 -2.223261 6 1 0 2.189514 -0.267883 -2.223267 7 1 0 0.573571 0.963058 1.083017 8 8 0 0.993820 -0.194839 -0.596768 9 8 0 0.993818 2.120964 -0.596761 10 6 0 3.465348 -0.339306 -0.411515 11 1 0 3.490717 -1.446093 -0.422978 12 6 0 4.684004 0.292047 -1.059491 13 1 0 5.458441 -0.345264 -1.455147 14 6 0 4.684002 1.634088 -1.059488 15 1 0 5.458439 2.271403 -1.455141 16 6 0 3.465346 2.265436 -0.411509 17 1 0 3.490712 3.372223 -0.422967 18 6 0 3.387717 1.735133 1.043622 19 1 0 4.243178 2.122308 1.623467 20 1 0 2.476176 2.129872 1.527163 21 6 0 3.387718 0.190990 1.043618 22 1 0 2.476178 -0.203753 1.527157 23 1 0 4.243180 -0.196186 1.623462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353848 0.000000 3 C 2.353849 1.557463 0.000000 4 H 1.100099 3.158733 3.158734 0.000000 5 H 3.118193 1.106824 2.249307 3.667847 0.000000 6 H 3.118193 2.249307 1.106824 3.667848 2.461902 7 H 1.099728 2.944497 2.944497 1.860872 3.880464 8 O 1.438913 2.385645 1.443789 2.055382 3.127587 9 O 1.438912 1.443789 2.385645 2.055382 2.020030 10 C 3.371784 2.543811 1.553765 4.344112 3.365697 11 H 3.955175 3.513835 2.200611 4.815892 4.264337 12 C 4.480511 2.843702 2.448768 5.456985 3.345796 13 H 5.439988 3.841347 3.268116 6.380093 4.209972 14 C 4.480510 2.448767 2.843701 5.456984 2.808981 15 H 5.439989 3.268117 3.841347 6.380094 3.358852 16 C 3.371784 1.553766 2.543812 4.344113 2.217048 17 H 3.955175 2.200612 3.513835 4.815892 2.514428 18 C 3.273539 2.531860 2.969051 4.348749 3.509815 19 H 4.345534 3.493004 3.976437 5.406885 4.361193 20 H 2.841970 2.778761 3.369874 3.824281 3.761911 21 C 3.273538 2.969050 2.531860 4.348748 4.015012 22 H 2.841970 3.369873 2.778761 3.824280 4.460619 23 H 4.345534 3.976437 3.493005 5.406884 4.972717 6 7 8 9 10 6 H 0.000000 7 H 3.880464 0.000000 8 O 2.020029 2.083030 0.000000 9 O 3.127587 2.083029 2.315803 0.000000 10 C 2.217047 3.506017 2.482668 3.492235 0.000000 11 H 2.514428 4.072072 2.798273 4.357591 1.107137 12 C 2.808981 4.683616 3.750817 4.144458 1.517762 13 H 3.358851 5.658263 4.548877 5.172230 2.249805 14 C 3.345795 4.683615 4.144457 3.750816 2.408167 15 H 4.209972 5.658264 5.172231 4.548878 3.446356 16 C 3.365697 3.506018 3.492236 2.482668 2.604742 17 H 4.264337 4.072073 4.357592 2.798273 3.711633 18 C 4.015013 2.918402 3.485171 2.927537 2.535103 19 H 4.972717 3.886124 4.566940 3.935448 3.287205 20 H 4.460620 2.275660 3.480337 2.590081 3.291470 21 C 3.509814 2.918401 2.927538 3.485169 1.550694 22 H 3.761910 2.275659 2.590081 3.480334 2.180661 23 H 4.361193 3.886124 3.935450 4.566939 2.183263 11 12 13 14 15 11 H 0.000000 12 C 2.202320 0.000000 13 H 2.479745 1.078175 0.000000 14 C 3.364014 1.342041 2.161975 0.000000 15 H 4.330943 2.161976 2.616667 1.078176 0.000000 16 C 3.711633 2.408168 3.446355 1.517761 2.249805 17 H 4.818316 3.364014 4.330942 2.202320 2.479745 18 C 3.504529 2.861108 3.854841 2.472577 3.289269 19 H 4.181820 3.277567 4.128394 2.762414 3.313143 20 H 4.197603 3.865603 4.890233 3.436722 4.219960 21 C 2.200353 2.472577 3.289269 2.861108 3.854841 22 H 2.525020 3.436722 4.219959 3.865602 4.890233 23 H 2.513242 2.762415 3.313143 3.277567 4.128395 16 17 18 19 20 16 C 0.000000 17 H 1.107137 0.000000 18 C 1.550695 2.200353 0.000000 19 H 2.183263 2.513242 1.103602 0.000000 20 H 2.180661 2.525020 1.104780 1.769641 0.000000 21 C 2.535103 3.504529 1.544143 2.190440 2.196358 22 H 3.291470 4.197603 2.196358 2.922691 2.333625 23 H 3.287205 4.181820 2.190439 2.318494 2.922691 21 22 23 21 C 0.000000 22 H 1.104779 0.000000 23 H 1.103603 1.769641 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 2.295381 -0.000001 0.336306 2 6 0 0.417658 -0.778731 -0.850429 3 6 0 0.417658 0.778732 -0.850428 4 1 0 3.350781 0.000000 0.025908 5 1 0 0.455708 -1.230949 -1.859940 6 1 0 0.455708 1.230953 -1.859937 7 1 0 2.120465 -0.000001 1.422035 8 8 0 1.675372 1.157902 -0.251335 9 8 0 1.675371 -1.157901 -0.251336 10 6 0 -0.793139 1.302371 -0.029478 11 1 0 -0.818674 2.409158 -0.040560 12 6 0 -2.021264 0.671022 -0.659327 13 1 0 -2.801478 1.308335 -1.043462 14 6 0 -2.021264 -0.671019 -0.659329 15 1 0 -2.801479 -1.308332 -1.043465 16 6 0 -0.793140 -1.302371 -0.029481 17 1 0 -0.818675 -2.409158 -0.040566 18 6 0 -0.693957 -0.772073 1.424342 19 1 0 -1.540732 -1.159249 2.016798 20 1 0 0.224649 -1.166815 1.894321 21 6 0 -0.693956 0.772070 1.424343 22 1 0 0.224649 1.166810 1.894323 23 1 0 -1.540732 1.159245 2.016801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947720 1.1846611 1.0819671 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 675.0950303982 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= 7.05D-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) = -500.580150578 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.98000 -0.86154 -0.74911 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44837 -0.43071 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25980 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13059 0.13835 0.14128 0.15484 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21291 0.22461 0.22575 0.24150 0.24380 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31420 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42256 0.48620 0.49991 0.51480 0.53134 Alpha virt. eigenvalues -- 0.54797 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79114 0.80528 0.80969 0.82897 0.83013 Alpha virt. eigenvalues -- 0.83964 0.84422 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89800 0.91338 0.91366 0.93345 Alpha virt. eigenvalues -- 0.93735 0.94214 0.96159 1.03092 1.03660 Alpha virt. eigenvalues -- 1.07407 1.10335 1.11325 1.16165 1.17377 Alpha virt. eigenvalues -- 1.20401 1.22201 1.25948 1.30556 1.33190 Alpha virt. eigenvalues -- 1.37715 1.39365 1.49006 1.49440 1.53748 Alpha virt. eigenvalues -- 1.58189 1.58978 1.63593 1.64038 1.67746 Alpha virt. eigenvalues -- 1.69804 1.71820 1.73113 1.76147 1.77604 Alpha virt. eigenvalues -- 1.79274 1.82319 1.82697 1.86574 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93215 1.96603 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02528 2.04843 2.05056 2.07235 2.10120 Alpha virt. eigenvalues -- 2.11818 2.12481 2.18807 2.19846 2.20267 Alpha virt. eigenvalues -- 2.23597 2.25143 2.30635 2.35070 2.37164 Alpha virt. eigenvalues -- 2.38493 2.40623 2.42826 2.43747 2.44717 Alpha virt. eigenvalues -- 2.47301 2.53445 2.57481 2.60846 2.66171 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69737 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78614 2.82348 2.87192 2.89512 2.91318 Alpha virt. eigenvalues -- 2.99828 3.15189 3.99706 4.17099 4.18440 Alpha virt. eigenvalues -- 4.26433 4.28140 4.41661 4.42824 4.55704 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661528 -0.053652 -0.053652 0.371666 0.005781 0.005781 2 C -0.053652 4.901022 0.326110 0.002730 0.374900 -0.034081 3 C -0.053652 0.326110 4.901021 0.002730 -0.034081 0.374900 4 H 0.371666 0.002730 0.002730 0.604613 0.000197 0.000197 5 H 0.005781 0.374900 -0.034081 0.000197 0.607904 -0.005360 6 H 0.005781 -0.034081 0.374900 0.000197 -0.005360 0.607904 7 H 0.347563 0.002399 0.002399 -0.062414 -0.000561 -0.000561 8 O 0.254596 -0.031225 0.219200 -0.034337 0.002535 -0.044340 9 O 0.254596 0.219200 -0.031225 -0.034337 -0.044340 0.002535 10 C 0.000737 -0.046611 0.344424 -0.000397 0.003153 -0.057210 11 H -0.000360 0.005106 -0.035562 -0.000002 -0.000130 -0.004831 12 C -0.000136 -0.016836 -0.036269 0.000015 0.001162 0.001914 13 H 0.000001 -0.000006 0.002528 0.000000 0.000006 0.000257 14 C -0.000136 -0.036269 -0.016836 0.000015 0.001914 0.001162 15 H 0.000001 0.002528 -0.000006 0.000000 0.000257 0.000006 16 C 0.000737 0.344424 -0.046611 -0.000397 -0.057210 0.003153 17 H -0.000360 -0.035562 0.005106 -0.000002 -0.004831 -0.000130 18 C 0.000535 -0.025017 -0.024030 0.000143 0.005566 0.000035 19 H 0.000027 0.004391 0.000180 -0.000002 -0.000132 0.000008 20 H -0.000867 -0.010013 0.002702 0.000141 0.000240 -0.000033 21 C 0.000535 -0.024030 -0.025017 0.000143 0.000035 0.005566 22 H -0.000867 0.002702 -0.010013 0.000141 -0.000033 0.000240 23 H 0.000027 0.000180 0.004391 -0.000002 0.000008 -0.000132 7 8 9 10 11 12 1 C 0.347563 0.254596 0.254596 0.000737 -0.000360 -0.000136 2 C 0.002399 -0.031225 0.219200 -0.046611 0.005106 -0.016836 3 C 0.002399 0.219200 -0.031225 0.344424 -0.035562 -0.036269 4 H -0.062414 -0.034337 -0.034337 -0.000397 -0.000002 0.000015 5 H -0.000561 0.002535 -0.044340 0.003153 -0.000130 0.001162 6 H -0.000561 -0.044340 0.002535 -0.057210 -0.004831 0.001914 7 H 0.684014 -0.052502 -0.052502 0.002585 0.000074 -0.000113 8 O -0.052502 8.286446 -0.046022 -0.046709 0.000920 0.002647 9 O -0.052502 -0.046022 8.286445 -0.001102 -0.000068 0.000858 10 C 0.002585 -0.046709 -0.001102 5.068231 0.369554 0.343009 11 H 0.000074 0.000920 -0.000068 0.369554 0.608525 -0.033904 12 C -0.000113 0.002647 0.000858 0.343009 -0.033904 4.983992 13 H 0.000001 -0.000059 0.000003 -0.044066 -0.006160 0.367391 14 C -0.000113 0.000858 0.002647 -0.049412 0.006466 0.652711 15 H 0.000001 0.000003 -0.000059 0.005331 -0.000115 -0.047090 16 C 0.002585 -0.001102 -0.046709 0.008571 -0.000038 -0.049412 17 H 0.000074 -0.000068 0.000920 -0.000038 0.000001 0.006466 18 C -0.000996 0.000940 -0.002133 -0.039874 0.005117 -0.034142 19 H 0.000003 -0.000018 0.000184 0.001718 -0.000147 0.002037 20 H 0.000132 -0.000406 0.010284 0.001512 -0.000133 0.000925 21 C -0.000996 -0.002133 0.000940 0.345118 -0.040295 -0.027272 22 H 0.000132 0.010284 -0.000406 -0.033160 -0.001192 0.005231 23 H 0.000003 0.000184 -0.000018 -0.030136 -0.002431 -0.004725 13 14 15 16 17 18 1 C 0.000001 -0.000136 0.000001 0.000737 -0.000360 0.000535 2 C -0.000006 -0.036269 0.002528 0.344424 -0.035562 -0.025017 3 C 0.002528 -0.016836 -0.000006 -0.046611 0.005106 -0.024030 4 H 0.000000 0.000015 0.000000 -0.000397 -0.000002 0.000143 5 H 0.000006 0.001914 0.000257 -0.057210 -0.004831 0.005566 6 H 0.000257 0.001162 0.000006 0.003153 -0.000130 0.000035 7 H 0.000001 -0.000113 0.000001 0.002585 0.000074 -0.000996 8 O -0.000059 0.000858 0.000003 -0.001102 -0.000068 0.000940 9 O 0.000003 0.002647 -0.000059 -0.046709 0.000920 -0.002133 10 C -0.044066 -0.049412 0.005331 0.008571 -0.000038 -0.039874 11 H -0.006160 0.006466 -0.000115 -0.000038 0.000001 0.005117 12 C 0.367391 0.652711 -0.047090 -0.049412 0.006466 -0.034142 13 H 0.592850 -0.047090 -0.006086 0.005331 -0.000115 -0.000178 14 C -0.047090 4.983992 0.367391 0.343010 -0.033904 -0.027272 15 H -0.006086 0.367391 0.592850 -0.044066 -0.006160 0.003723 16 C 0.005331 0.343010 -0.044066 5.068230 0.369554 0.345118 17 H -0.000115 -0.033904 -0.006160 0.369554 0.608525 -0.040295 18 C -0.000178 -0.027272 0.003723 0.345118 -0.040295 5.092549 19 H -0.000009 -0.004725 0.000541 -0.030136 -0.002431 0.368145 20 H 0.000021 0.005231 -0.000204 -0.033160 -0.001192 0.360282 21 C 0.003723 -0.034142 -0.000178 -0.039874 0.005117 0.356047 22 H -0.000204 0.000925 0.000021 0.001512 -0.000133 -0.034263 23 H 0.000541 0.002037 -0.000009 0.001718 -0.000147 -0.031223 19 20 21 22 23 1 C 0.000027 -0.000867 0.000535 -0.000867 0.000027 2 C 0.004391 -0.010013 -0.024030 0.002702 0.000180 3 C 0.000180 0.002702 -0.025017 -0.010013 0.004391 4 H -0.000002 0.000141 0.000143 0.000141 -0.000002 5 H -0.000132 0.000240 0.000035 -0.000033 0.000008 6 H 0.000008 -0.000033 0.005566 0.000240 -0.000132 7 H 0.000003 0.000132 -0.000996 0.000132 0.000003 8 O -0.000018 -0.000406 -0.002133 0.010284 0.000184 9 O 0.000184 0.010284 0.000940 -0.000406 -0.000018 10 C 0.001718 0.001512 0.345118 -0.033160 -0.030136 11 H -0.000147 -0.000133 -0.040295 -0.001192 -0.002431 12 C 0.002037 0.000925 -0.027272 0.005231 -0.004725 13 H -0.000009 0.000021 0.003723 -0.000204 0.000541 14 C -0.004725 0.005231 -0.034142 0.000925 0.002037 15 H 0.000541 -0.000204 -0.000178 0.000021 -0.000009 16 C -0.030136 -0.033160 -0.039874 0.001512 0.001718 17 H -0.002431 -0.001192 0.005117 -0.000133 -0.000147 18 C 0.368145 0.360282 0.356047 -0.034263 -0.031223 19 H 0.593587 -0.035501 -0.031223 0.004335 -0.011337 20 H -0.035501 0.592706 -0.034263 -0.010888 0.004335 21 C -0.031223 -0.034263 5.092549 0.360282 0.368145 22 H 0.004335 -0.010888 0.360282 0.592706 -0.035501 23 H -0.011337 0.004335 0.368145 -0.035501 0.593587 Mulliken charges: 1 1 C 0.205921 2 C 0.127611 3 C 0.127611 4 H 0.149159 5 H 0.143020 6 H 0.143020 7 H 0.128794 8 O -0.519692 9 O -0.519691 10 C -0.145227 11 H 0.129606 12 C -0.118458 13 H 0.131322 14 C -0.118458 15 H 0.131321 16 C -0.145227 17 H 0.129606 18 C -0.278776 19 H 0.140506 20 H 0.148150 21 C -0.278776 22 H 0.148150 23 H 0.140506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483874 2 C 0.270631 3 C 0.270631 8 O -0.519692 9 O -0.519691 10 C -0.015621 12 C 0.012864 14 C 0.012864 16 C -0.015621 18 C 0.009881 21 C 0.009881 Electronic spatial extent (au): = 1324.8508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3619 Y= 0.0000 Z= 0.1184 Tot= 1.3670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5380 YY= -66.7359 ZZ= -63.3275 XY= 0.0000 XZ= 2.0303 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3292 YY= -1.8688 ZZ= 1.5396 XY= 0.0000 XZ= 2.0303 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3108 YYY= 0.0000 ZZZ= -2.6944 XYY= -9.5821 XXY= 0.0000 XXZ= 1.7834 XZZ= 6.5491 YZZ= 0.0000 YYZ= -2.7129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9777 YYYY= -450.9462 ZZZZ= -383.5437 XXXY= -0.0001 XXXZ= 15.5501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -8.5214 ZZZY= 0.0000 XXYY= -234.0316 XXZZ= -209.4365 YYZZ= -136.5780 XXYZ= 0.0000 YYXZ= 4.0937 ZZXY= 0.0000 N-N= 6.750950303982D+02 E-N=-2.515352904208D+03 KE= 4.958005728749D+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 0.018389725 -0.000000391 -0.023790590 2 6 -0.012755456 0.007499670 0.002947680 3 6 -0.012755877 -0.007499631 0.002947741 4 1 0.001916903 0.000000049 0.009624018 5 1 0.006913202 -0.006268949 0.006150703 6 1 0.006913266 0.006268895 0.006150581 7 1 -0.007569890 -0.000000033 -0.000306972 8 8 -0.003219913 0.013230966 0.004619148 9 8 -0.003219849 -0.013230541 0.004618811 10 6 0.002633447 -0.001822600 -0.004884149 11 1 -0.000235259 0.008647669 -0.001008110 12 6 -0.004520613 0.001285644 0.002625713 13 1 0.006906857 0.000395129 -0.003635880 14 6 -0.004519384 -0.001285135 0.002625268 15 1 0.006906215 -0.000395591 -0.003635592 16 6 0.002632766 0.001822432 -0.004883970 17 1 -0.000235141 -0.008647612 -0.001008160 18 6 -0.003259039 0.007550719 0.007641491 19 1 -0.004057708 -0.000770257 -0.004198893 20 1 0.005226206 -0.001212041 -0.003020837 21 6 -0.003258527 -0.007550753 0.007641865 22 1 0.005226055 0.001212057 -0.003020747 23 1 -0.004057983 0.000770302 -0.004199120 ------------------------------------------------------------------- Cartesian Forces: Max 0.023790590 RMS 0.006564931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013280652 RMS 0.003055912 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 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03628 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07169 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23750 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36231 Eigenvalues --- 0.39145 0.39321 0.50943 RFO step: Lambda=-7.86307416D-03 EMin= 3.62553937D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02360772 RMS(Int)= 0.00060304 Iteration 2 RMS(Cart)= 0.00054264 RMS(Int)= 0.00029564 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07889 -0.00442 0.00000 -0.01284 -0.01284 2.06604 R2 2.07818 -0.00162 0.00000 -0.00469 -0.00469 2.07349 R3 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R4 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R5 2.94318 -0.00465 0.00000 -0.01535 -0.01518 2.92800 R6 2.09160 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R7 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R8 2.93619 -0.00192 0.00000 -0.00698 -0.00687 2.92933 R9 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R10 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R11 2.93619 -0.00192 0.00000 -0.00698 -0.00687 2.92933 R12 2.09219 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R13 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R14 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R15 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R16 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R17 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R18 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R19 2.09219 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R20 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R21 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R22 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R23 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R24 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R25 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 A1 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94113 A2 1.87355 0.00155 0.00000 0.02213 0.02143 1.89498 A3 1.87355 0.00155 0.00000 0.02213 0.02143 1.89498 A4 1.91204 0.00106 0.00000 0.00966 0.00951 1.92155 A5 1.91204 0.00106 0.00000 0.00967 0.00951 1.92155 A6 1.87036 0.00362 0.00000 0.01845 0.01820 1.88856 A7 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A8 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83580 A9 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91098 A10 1.81441 0.00223 0.00000 0.04237 0.04304 1.85746 A11 1.95088 -0.00289 0.00000 -0.03678 -0.03818 1.91270 A12 1.95098 0.00334 0.00000 0.03568 0.03559 1.98656 A13 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A14 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83580 A15 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A16 1.81441 0.00223 0.00000 0.04237 0.04304 1.85746 A17 1.95088 -0.00289 0.00000 -0.03678 -0.03818 1.91270 A18 1.95098 0.00334 0.00000 0.03568 0.03559 1.98656 A19 1.91079 -0.00024 0.00000 -0.00813 -0.00787 1.90292 A20 1.91079 -0.00024 0.00000 -0.00813 -0.00787 1.90292 A21 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A22 1.84534 0.00091 0.00000 0.01538 0.01539 1.86073 A23 1.90738 -0.00101 0.00000 -0.00731 -0.00733 1.90004 A24 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A25 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A26 1.87398 0.00149 0.00000 0.01243 0.01246 1.88645 A27 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A28 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99394 A29 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A30 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A31 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A32 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A33 1.84534 0.00091 0.00000 0.01538 0.01539 1.86073 A34 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A35 1.90738 -0.00101 0.00000 -0.00731 -0.00733 1.90004 A36 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A37 1.87398 0.00149 0.00000 0.01243 0.01246 1.88645 A38 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A39 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A40 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90626 A41 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A42 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 A43 1.92925 0.00113 0.00000 0.01000 0.00993 1.93918 A44 1.93617 0.00125 0.00000 0.01244 0.01235 1.94852 A45 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A46 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90626 A47 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A48 1.93618 0.00125 0.00000 0.01244 0.01234 1.94852 A49 1.92925 0.00113 0.00000 0.01000 0.00993 1.93918 A50 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 D1 2.32968 0.00481 0.00000 0.04415 0.04459 2.37427 D2 -1.75132 -0.00345 0.00000 -0.02865 -0.02878 -1.78009 D3 0.32170 0.00049 0.00000 -0.00122 -0.00104 0.32067 D4 -2.32968 -0.00481 0.00000 -0.04415 -0.04459 -2.37427 D5 1.75132 0.00345 0.00000 0.02865 0.02878 1.78009 D6 -0.32170 -0.00049 0.00000 0.00122 0.00104 -0.32067 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.97766 -0.00123 0.00000 -0.03556 -0.03538 -2.01304 D9 2.20429 -0.00442 0.00000 -0.07571 -0.07538 2.12891 D10 1.97766 0.00123 0.00000 0.03556 0.03538 2.01305 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10123 -0.00320 0.00000 -0.04016 -0.04000 -2.14123 D13 -2.20429 0.00442 0.00000 0.07571 0.07538 -2.12891 D14 2.10123 0.00320 0.00000 0.04016 0.04000 2.14123 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.19579 -0.00028 0.00000 -0.00323 -0.00310 0.19268 D17 2.29477 -0.00109 0.00000 -0.01845 -0.01928 2.27549 D18 -1.88125 -0.00143 0.00000 -0.01779 -0.01785 -1.89911 D19 0.97661 -0.00051 0.00000 -0.00054 -0.00039 0.97622 D20 3.11893 -0.00129 0.00000 -0.01223 -0.01216 3.10678 D21 -1.03554 -0.00223 0.00000 -0.01949 -0.01941 -1.05495 D22 -1.25064 0.00278 0.00000 0.07031 0.06982 -1.18083 D23 0.89167 0.00201 0.00000 0.05861 0.05806 0.94973 D24 3.02039 0.00106 0.00000 0.05135 0.05080 3.07119 D25 3.00684 -0.00029 0.00000 0.01793 0.01814 3.02498 D26 -1.13403 -0.00107 0.00000 0.00624 0.00638 -1.12765 D27 0.99468 -0.00202 0.00000 -0.00102 -0.00087 0.99381 D28 -0.19579 0.00028 0.00000 0.00323 0.00310 -0.19268 D29 -2.29477 0.00109 0.00000 0.01845 0.01928 -2.27549 D30 1.88125 0.00143 0.00000 0.01779 0.01785 1.89911 D31 -3.11893 0.00129 0.00000 0.01223 0.01216 -3.10678 D32 -0.97662 0.00051 0.00000 0.00054 0.00040 -0.97622 D33 1.03554 0.00223 0.00000 0.01949 0.01941 1.05495 D34 -0.89167 -0.00201 0.00000 -0.05861 -0.05806 -0.94973 D35 1.25064 -0.00278 0.00000 -0.07031 -0.06982 1.18083 D36 -3.02039 -0.00106 0.00000 -0.05135 -0.05080 -3.07119 D37 1.13403 0.00107 0.00000 -0.00624 -0.00638 1.12765 D38 -3.00684 0.00029 0.00000 -0.01793 -0.01814 -3.02498 D39 -0.99468 0.00202 0.00000 0.00102 0.00087 -0.99381 D40 -2.12559 -0.00020 0.00000 0.00151 0.00173 -2.12386 D41 1.03112 -0.00087 0.00000 -0.00301 -0.00277 1.02835 D42 -0.01337 -0.00044 0.00000 -0.00821 -0.00811 -0.02148 D43 -3.13983 -0.00112 0.00000 -0.01273 -0.01262 3.13073 D44 2.12270 -0.00019 0.00000 -0.00350 -0.00360 2.11910 D45 -1.00377 -0.00086 0.00000 -0.00802 -0.00811 -1.01188 D46 -1.03876 -0.00119 0.00000 -0.01527 -0.01519 -1.05395 D47 1.09053 -0.00048 0.00000 -0.00696 -0.00698 1.08355 D48 3.12070 -0.00115 0.00000 -0.01254 -0.01259 3.10810 D49 3.11773 -0.00019 0.00000 0.00010 0.00025 3.11798 D50 -1.03617 0.00053 0.00000 0.00841 0.00846 -1.02771 D51 0.99400 -0.00014 0.00000 0.00283 0.00285 0.99685 D52 0.95493 0.00015 0.00000 0.00561 0.00575 0.96068 D53 3.08422 0.00087 0.00000 0.01392 0.01396 3.09818 D54 -1.16879 0.00019 0.00000 0.00834 0.00834 -1.16045 D55 3.12522 0.00084 0.00000 0.00552 0.00531 3.13053 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12522 -0.00084 0.00000 -0.00552 -0.00531 -3.13053 D59 -1.03112 0.00087 0.00000 0.00301 0.00278 -1.02835 D60 3.13983 0.00112 0.00000 0.01273 0.01262 -3.13073 D61 1.00377 0.00086 0.00000 0.00802 0.00811 1.01188 D62 2.12559 0.00020 0.00000 -0.00151 -0.00173 2.12386 D63 0.01337 0.00044 0.00000 0.00821 0.00811 0.02148 D64 -2.12269 0.00019 0.00000 0.00350 0.00360 -2.11910 D65 -3.12070 0.00115 0.00000 0.01254 0.01259 -3.10810 D66 -1.09053 0.00048 0.00000 0.00696 0.00698 -1.08355 D67 1.03876 0.00119 0.00000 0.01527 0.01519 1.05395 D68 1.16879 -0.00019 0.00000 -0.00834 -0.00834 1.16045 D69 -3.08422 -0.00087 0.00000 -0.01392 -0.01396 -3.09818 D70 -0.95493 -0.00015 0.00000 -0.00561 -0.00575 -0.96068 D71 -0.99400 0.00015 0.00000 -0.00283 -0.00285 -0.99685 D72 1.03617 -0.00053 0.00000 -0.00841 -0.00846 1.02771 D73 -3.11773 0.00019 0.00000 -0.00010 -0.00025 -3.11798 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11182 -0.00002 0.00000 -0.00030 -0.00023 -2.11204 D76 2.11318 -0.00123 0.00000 -0.01672 -0.01675 2.09643 D77 -2.11318 0.00123 0.00000 0.01672 0.01675 -2.09643 D78 2.05819 0.00121 0.00000 0.01641 0.01653 2.07472 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.11182 0.00002 0.00000 0.00030 0.00023 2.11204 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.05819 -0.00121 0.00000 -0.01641 -0.01653 -2.07472 Item Value Threshold Converged? Maximum Force 0.013281 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131249 0.001800 NO RMS Displacement 0.023652 0.001200 NO Predicted change in Energy=-4.235485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365304 0.963060 -0.025750 2 6 0 2.228977 1.737779 -1.185345 3 6 0 2.228979 0.188351 -1.185349 4 1 0 -0.695753 0.963060 -0.289324 5 1 0 2.232146 2.152738 -2.197036 6 1 0 2.232149 -0.226603 -2.197042 7 1 0 0.504117 0.963057 1.062679 8 8 0 0.973273 -0.188147 -0.595545 9 8 0 0.973271 2.114271 -0.595539 10 6 0 3.466100 -0.328871 -0.407582 11 1 0 3.491607 -1.421825 -0.433833 12 6 0 4.684588 0.294773 -1.065601 13 1 0 5.475550 -0.323796 -1.481512 14 6 0 4.684587 1.631362 -1.065598 15 1 0 5.475547 2.249934 -1.481506 16 6 0 3.466098 2.255000 -0.407576 17 1 0 3.491602 3.347955 -0.433823 18 6 0 3.391290 1.739744 1.053739 19 1 0 4.247466 2.134013 1.610746 20 1 0 2.493025 2.143704 1.532977 21 6 0 3.391291 0.186378 1.053736 22 1 0 2.493027 -0.217585 1.532972 23 1 0 4.247468 -0.207892 1.610740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327687 0.000000 3 C 2.327687 1.549428 0.000000 4 H 1.093304 3.155486 3.155486 0.000000 5 H 3.100793 1.093490 2.209602 3.691517 0.000000 6 H 3.100794 2.209601 1.093490 3.691517 2.379341 7 H 1.097244 2.937507 2.937507 1.807650 3.876489 8 O 1.421116 2.373573 1.437503 2.050536 3.103108 9 O 1.421116 1.437503 2.373572 2.050536 2.037410 10 C 3.380802 2.531093 1.550132 4.359369 3.298966 11 H 3.953224 3.484552 2.179833 4.821052 4.180027 12 C 4.492674 2.850725 2.460830 5.476978 3.278209 13 H 5.467162 3.857207 3.300035 6.415785 4.143050 14 C 4.492673 2.460830 2.850724 5.476978 2.750718 15 H 5.467162 3.300035 3.857207 6.415785 3.322813 16 C 3.380802 1.550132 2.531093 4.359369 2.176066 17 H 3.953224 2.179833 3.484552 4.821052 2.474610 18 C 3.305318 2.522791 2.961639 4.371610 3.475877 19 H 4.372691 3.471228 3.959550 5.423727 4.308256 20 H 2.889765 2.761118 3.358931 3.857850 3.739136 21 C 3.305317 2.961638 2.522790 4.371610 3.972116 22 H 2.889765 3.358931 2.761118 3.857849 4.427127 23 H 4.372691 3.959550 3.471227 5.423726 4.912561 6 7 8 9 10 6 H 0.000000 7 H 3.876489 0.000000 8 O 2.037410 2.072459 0.000000 9 O 3.103108 2.072458 2.302418 0.000000 10 C 2.176066 3.550224 2.503861 3.495493 0.000000 11 H 2.474610 4.105156 2.808935 4.344207 1.093567 12 C 2.750718 4.738409 3.772005 4.159976 1.518761 13 H 3.322812 5.730972 4.590624 5.196117 2.278429 14 C 3.278208 4.738409 4.159977 3.772005 2.400043 15 H 4.143050 5.730973 5.196118 4.590624 3.441138 16 C 3.298966 3.550225 3.495494 2.503861 2.583871 17 H 4.180027 4.105157 4.344208 2.808935 3.677008 18 C 3.972116 2.989831 3.504812 2.950797 2.533817 19 H 4.912561 3.960326 4.580446 3.948218 3.278716 20 H 4.427127 2.360267 3.503966 2.615549 3.290330 21 C 3.475877 2.989831 2.950797 3.504811 1.551298 22 H 3.739136 2.360266 2.615550 3.503965 2.173708 23 H 4.308256 3.960325 3.948219 4.580444 2.167671 11 12 13 14 15 11 H 0.000000 12 C 2.183814 0.000000 13 H 2.497865 1.086844 0.000000 14 C 3.338305 1.336589 2.149709 0.000000 15 H 4.302959 2.149709 2.573731 1.086844 0.000000 16 C 3.677008 2.400043 3.441138 1.518760 2.278429 17 H 4.769780 3.338305 4.302959 2.183814 2.497865 18 C 3.495491 2.872659 3.876834 2.485147 3.321429 19 H 4.170805 3.276692 4.136554 2.757997 3.329210 20 H 4.192673 3.869639 4.906237 3.437736 4.241914 21 C 2.192998 2.485147 3.321429 2.872658 3.876833 22 H 2.513101 3.437737 4.241914 3.869639 4.906236 23 H 2.495043 2.757998 3.329211 3.276693 4.136554 16 17 18 19 20 16 C 0.000000 17 H 1.093567 0.000000 18 C 1.551299 2.192998 0.000000 19 H 2.167671 2.495044 1.094871 0.000000 20 H 2.173708 2.513101 1.095323 1.756191 0.000000 21 C 2.533817 3.495491 1.553367 2.199222 2.206282 22 H 3.290330 4.192673 2.206282 2.934982 2.361289 23 H 3.278716 4.170805 2.199222 2.341905 2.934982 21 22 23 21 C 0.000000 22 H 1.095323 0.000000 23 H 1.094871 1.756190 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 2.306629 -0.000001 0.307155 2 6 0 0.425939 -0.774714 -0.824635 3 6 0 0.425939 0.774715 -0.824634 4 1 0 3.363655 0.000000 0.027852 5 1 0 0.407744 -1.189670 -1.836169 6 1 0 0.407744 1.189672 -1.836168 7 1 0 2.183997 -0.000001 1.397525 8 8 0 1.690266 1.151209 -0.253544 9 8 0 1.690265 -1.151209 -0.253545 10 6 0 -0.799495 1.291936 -0.028578 11 1 0 -0.825387 2.384890 -0.054445 12 6 0 -2.027621 0.668295 -0.668430 13 1 0 -2.824672 1.286867 -1.072546 14 6 0 -2.027622 -0.668294 -0.668431 15 1 0 -2.824673 -1.286864 -1.072547 16 6 0 -0.799495 -1.291936 -0.028580 17 1 0 -0.825387 -2.384890 -0.054448 18 6 0 -0.702991 -0.776684 1.431465 19 1 0 -1.550801 -1.170954 2.001124 20 1 0 0.202292 -1.180646 1.897308 21 6 0 -0.702991 0.776682 1.431466 22 1 0 0.202292 1.180643 1.897309 23 1 0 -1.550800 1.170952 2.001126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131648 1.1750543 1.0761458 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 675.8693083208 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCT_B3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000130 0.000000 Ang= 0.01 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) = -500.584501591 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.008296676 -0.000000233 -0.008076848 2 6 -0.004550821 0.002817006 0.001487239 3 6 -0.004550994 -0.002817030 0.001487189 4 1 -0.002120421 0.000000027 0.001998417 5 1 0.000655617 -0.000476485 -0.000642981 6 1 0.000655631 0.000476480 -0.000642984 7 1 -0.001855242 0.000000009 0.002538452 8 8 0.002371771 0.005074001 0.000392802 9 8 0.002371740 -0.005073732 0.000392701 10 6 0.000830996 -0.000361043 -0.001075722 11 1 -0.000143272 -0.000325646 0.000211084 12 6 -0.002322469 -0.003882569 0.000547457 13 1 0.000592341 0.000881709 -0.000162309 14 6 -0.002322229 0.003882558 0.000547362 15 1 0.000592300 -0.000881711 -0.000162319 16 6 0.000830762 0.000360980 -0.001075631 17 1 -0.000143245 0.000325658 0.000211085 18 6 0.000493099 0.000848978 0.001464820 19 1 0.000097847 -0.000524290 0.000117850 20 1 -0.000185517 -0.000444019 -0.000570201 21 6 0.000493130 -0.000848960 0.001464917 22 1 -0.000185533 0.000444016 -0.000570206 23 1 0.000097833 0.000524295 0.000117824 ------------------------------------------------------------------- Cartesian Forces: Max 0.008296676 RMS 0.002204807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079245 RMS 0.000929452 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= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6625D-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 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04475 0.04915 0.04917 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11748 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20796 0.23703 0.24190 Eigenvalues --- 0.25244 0.25776 0.27142 0.27761 0.27793 Eigenvalues --- 0.29954 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33674 Eigenvalues --- 0.34320 0.34970 0.36126 0.36216 0.36262 Eigenvalues --- 0.39321 0.39450 0.51659 RFO step: Lambda=-5.88947982D-04 EMin= 3.65404895D-03 Quartic linear search produced a step of 0.10729. Iteration 1 RMS(Cart)= 0.00882959 RMS(Int)= 0.00009009 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00004047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00158 -0.00138 0.00560 0.00422 2.07027 R2 2.07349 0.00228 -0.00050 0.00764 0.00714 2.08063 R3 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R4 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R5 2.92800 0.00059 -0.00163 0.00648 0.00485 2.93284 R6 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06593 R7 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R8 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R9 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06593 R10 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R11 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R12 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R13 2.87004 -0.00170 0.00020 -0.00625 -0.00604 2.86400 R14 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R15 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R16 2.52579 0.00265 -0.00111 0.00544 0.00433 2.53011 R17 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R18 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R19 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R20 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R21 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R22 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R23 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R24 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R25 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 A1 1.94113 -0.00227 -0.00809 -0.02224 -0.03031 1.91081 A2 1.89498 0.00031 0.00230 0.00486 0.00702 1.90199 A3 1.89498 0.00031 0.00230 0.00486 0.00702 1.90199 A4 1.92155 0.00034 0.00102 0.00508 0.00604 1.92759 A5 1.92155 0.00034 0.00102 0.00508 0.00604 1.92759 A6 1.88856 0.00104 0.00195 0.00301 0.00489 1.89344 A7 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A8 1.83580 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A9 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A10 1.85746 0.00068 0.00462 0.00813 0.01283 1.87029 A11 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A12 1.98656 -0.00025 0.00382 -0.00701 -0.00319 1.98337 A13 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A14 1.83580 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A15 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A16 1.85746 0.00068 0.00462 0.00813 0.01283 1.87029 A17 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A18 1.98656 -0.00025 0.00382 -0.00701 -0.00319 1.98337 A19 1.90292 -0.00001 -0.00084 -0.00106 -0.00187 1.90104 A20 1.90292 -0.00001 -0.00084 -0.00106 -0.00187 1.90104 A21 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A22 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A23 1.90004 0.00008 -0.00079 0.00015 -0.00064 1.89941 A24 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A25 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A26 1.88645 0.00004 0.00134 -0.00073 0.00060 1.88705 A27 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A28 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A29 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A30 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A31 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A32 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A33 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A34 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A35 1.90004 0.00008 -0.00079 0.00015 -0.00064 1.89941 A36 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A37 1.88645 0.00004 0.00134 -0.00073 0.00060 1.88705 A38 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A39 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A40 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A41 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A42 1.86075 0.00028 0.00018 0.00471 0.00488 1.86563 A43 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A44 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A45 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A46 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A47 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A48 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A49 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A50 1.86075 0.00028 0.00018 0.00471 0.00488 1.86563 D1 2.37427 0.00137 0.00478 0.02220 0.02707 2.40134 D2 -1.78009 -0.00102 -0.00309 0.00103 -0.00210 -1.78219 D3 0.32067 0.00025 -0.00011 0.01210 0.01203 0.33270 D4 -2.37427 -0.00137 -0.00478 -0.02220 -0.02707 -2.40134 D5 1.78009 0.00102 0.00309 -0.00103 0.00210 1.78219 D6 -0.32067 -0.00025 0.00011 -0.01210 -0.01203 -0.33270 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.01304 -0.00040 -0.00380 -0.00665 -0.01043 -2.02347 D9 2.12891 0.00007 -0.00809 0.00232 -0.00573 2.12319 D10 2.01305 0.00040 0.00380 0.00665 0.01043 2.02347 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.14123 0.00048 -0.00429 0.00898 0.00470 -2.13652 D13 -2.12891 -0.00007 0.00809 -0.00232 0.00573 -2.12319 D14 2.14123 -0.00048 0.00429 -0.00898 -0.00470 2.13653 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.19268 -0.00002 -0.00033 0.00656 0.00623 0.19891 D17 2.27549 -0.00018 -0.00207 0.00568 0.00349 2.27898 D18 -1.89911 0.00016 -0.00192 0.01016 0.00821 -1.89089 D19 0.97622 0.00008 -0.00004 -0.00051 -0.00053 0.97569 D20 3.10678 0.00023 -0.00130 0.00229 0.00100 3.10778 D21 -1.05495 0.00034 -0.00208 0.00374 0.00167 -1.05328 D22 -1.18083 0.00014 0.00749 0.00053 0.00797 -1.17286 D23 0.94973 0.00029 0.00623 0.00333 0.00950 0.95923 D24 3.07119 0.00040 0.00545 0.00479 0.01017 3.08136 D25 3.02498 -0.00057 0.00195 -0.00700 -0.00504 3.01994 D26 -1.12765 -0.00043 0.00068 -0.00420 -0.00351 -1.13116 D27 0.99381 -0.00032 -0.00009 -0.00275 -0.00284 0.99097 D28 -0.19268 0.00002 0.00033 -0.00656 -0.00623 -0.19891 D29 -2.27549 0.00018 0.00207 -0.00568 -0.00349 -2.27898 D30 1.89911 -0.00016 0.00192 -0.01016 -0.00821 1.89089 D31 -3.10678 -0.00023 0.00130 -0.00229 -0.00100 -3.10778 D32 -0.97622 -0.00008 0.00004 0.00051 0.00053 -0.97569 D33 1.05495 -0.00034 0.00208 -0.00374 -0.00167 1.05328 D34 -0.94973 -0.00029 -0.00623 -0.00333 -0.00950 -0.95923 D35 1.18083 -0.00014 -0.00749 -0.00053 -0.00797 1.17286 D36 -3.07119 -0.00040 -0.00545 -0.00479 -0.01017 -3.08136 D37 1.12765 0.00043 -0.00068 0.00420 0.00351 1.13116 D38 -3.02498 0.00057 -0.00195 0.00700 0.00504 -3.01994 D39 -0.99381 0.00032 0.00009 0.00275 0.00284 -0.99097 D40 -2.12386 -0.00012 0.00019 -0.00558 -0.00538 -2.12924 D41 1.02835 0.00004 -0.00030 0.00065 0.00039 1.02874 D42 -0.02148 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D43 3.13073 0.00010 -0.00135 0.00194 0.00061 3.13134 D44 2.11910 0.00010 -0.00039 -0.00199 -0.00241 2.11669 D45 -1.01188 0.00026 -0.00087 0.00424 0.00336 -1.00851 D46 -1.05395 0.00043 -0.00163 0.00344 0.00182 -1.05213 D47 1.08355 0.00012 -0.00075 -0.00465 -0.00540 1.07815 D48 3.10810 0.00051 -0.00135 0.00185 0.00049 3.10860 D49 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D50 -1.02771 -0.00018 0.00091 -0.00763 -0.00672 -1.03442 D51 0.99685 0.00021 0.00031 -0.00113 -0.00083 0.99602 D52 0.96068 -0.00026 0.00062 -0.00461 -0.00398 0.95670 D53 3.09818 -0.00058 0.00150 -0.01270 -0.01120 3.08698 D54 -1.16045 -0.00018 0.00089 -0.00620 -0.00531 -1.16576 D55 3.13053 -0.00015 0.00057 -0.00640 -0.00580 3.12473 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.13053 0.00015 -0.00057 0.00640 0.00580 -3.12473 D59 -1.02835 -0.00004 0.00030 -0.00065 -0.00039 -1.02874 D60 -3.13073 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D61 1.01188 -0.00026 0.00087 -0.00424 -0.00337 1.00851 D62 2.12386 0.00012 -0.00019 0.00558 0.00538 2.12924 D63 0.02148 0.00006 0.00087 0.00429 0.00517 0.02664 D64 -2.11910 -0.00010 0.00039 0.00199 0.00241 -2.11669 D65 -3.10810 -0.00051 0.00135 -0.00185 -0.00049 -3.10860 D66 -1.08355 -0.00012 0.00075 0.00465 0.00540 -1.07815 D67 1.05395 -0.00043 0.00163 -0.00344 -0.00182 1.05213 D68 1.16045 0.00018 -0.00089 0.00620 0.00531 1.16576 D69 -3.09818 0.00058 -0.00150 0.01270 0.01120 -3.08698 D70 -0.96068 0.00026 -0.00062 0.00461 0.00398 -0.95670 D71 -0.99685 -0.00021 -0.00031 0.00113 0.00083 -0.99602 D72 1.02771 0.00018 -0.00091 0.00763 0.00672 1.03442 D73 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11204 0.00036 -0.00002 0.00764 0.00762 -2.10442 D76 2.09643 0.00033 -0.00180 0.00714 0.00534 2.10176 D77 -2.09643 -0.00033 0.00180 -0.00714 -0.00534 -2.10176 D78 2.07472 0.00003 0.00177 0.00050 0.00229 2.07700 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.11204 -0.00036 0.00002 -0.00764 -0.00762 2.10442 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07472 -0.00003 -0.00177 -0.00050 -0.00229 -2.07700 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.058798 0.001800 NO RMS Displacement 0.008844 0.001200 NO Predicted change in Energy=-3.404215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385704 0.963060 -0.025966 2 6 0 2.228616 1.739062 -1.188949 3 6 0 2.228618 0.187069 -1.188953 4 1 0 -0.684935 0.963060 -0.258209 5 1 0 2.240017 2.147285 -2.203050 6 1 0 2.240020 -0.221150 -2.203056 7 1 0 0.524507 0.963058 1.066271 8 8 0 0.980200 -0.183658 -0.599032 9 8 0 0.980198 2.109783 -0.599027 10 6 0 3.463020 -0.331925 -0.408786 11 1 0 3.488000 -1.424471 -0.434093 12 6 0 4.676717 0.293628 -1.066473 13 1 0 5.475866 -0.315549 -1.482247 14 6 0 4.676716 1.632507 -1.066470 15 1 0 5.475863 2.241687 -1.482241 16 6 0 3.463018 2.258054 -0.408780 17 1 0 3.487995 3.350600 -0.434082 18 6 0 3.385579 1.740465 1.054091 19 1 0 4.237815 2.132608 1.617155 20 1 0 2.482386 2.139885 1.525149 21 6 0 3.385581 0.185658 1.054087 22 1 0 2.482389 -0.213767 1.525143 23 1 0 4.237817 -0.206487 1.617149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313230 0.000000 3 C 2.313230 1.551993 0.000000 4 H 1.095538 3.155509 3.155509 0.000000 5 H 3.095248 1.093241 2.207027 3.706769 0.000000 6 H 3.095248 2.207027 1.093241 3.706770 2.368434 7 H 1.101022 2.931244 2.931244 1.793599 3.877348 8 O 1.413080 2.367149 1.429682 2.050316 3.097306 9 O 1.413080 1.429682 2.367149 2.050316 2.039961 10 C 3.360568 2.534047 1.549763 4.348010 3.295694 11 H 3.935876 3.487663 2.180119 4.810887 4.176615 12 C 4.465825 2.845607 2.453477 5.463401 3.265786 13 H 5.446590 3.853839 3.298979 6.410037 4.129870 14 C 4.465825 2.453477 2.845607 5.463401 2.737574 15 H 5.446590 3.298980 3.853839 6.410037 3.316501 16 C 3.360568 1.549763 2.534047 4.348010 2.174260 17 H 3.935876 2.180119 3.487663 4.810887 2.476826 18 C 3.281788 2.523845 2.963587 4.346904 3.476605 19 H 4.348154 3.473612 3.961848 5.396137 4.311076 20 H 2.861285 2.755247 3.353243 3.820629 3.736076 21 C 3.281788 2.963587 2.523845 4.346904 3.971050 22 H 2.861285 3.353243 2.755248 3.820629 4.419585 23 H 4.348154 3.961848 3.473612 5.396137 4.911758 6 7 8 9 10 6 H 0.000000 7 H 3.877348 0.000000 8 O 2.039961 2.072643 0.000000 9 O 3.097306 2.072643 2.293441 0.000000 10 C 2.174259 3.533785 2.494509 3.487483 0.000000 11 H 2.476826 4.090682 2.802835 4.336730 1.093125 12 C 2.737574 4.715675 3.756400 4.145019 1.515562 13 H 3.316501 5.713645 4.583500 5.183951 2.281257 14 C 3.265786 4.715675 4.145019 3.756400 2.400958 15 H 4.129869 5.713645 5.183951 4.583500 3.439087 16 C 3.295694 3.533785 3.487483 2.494509 2.589979 17 H 4.176614 4.090683 4.336730 2.802835 3.682697 18 C 3.971050 2.964835 3.495842 2.941947 2.537874 19 H 4.911758 3.931917 4.570408 3.940057 3.283088 20 H 4.419585 2.329975 3.488203 2.601845 3.288099 21 C 3.476605 2.964834 2.941948 3.495842 1.553669 22 H 3.736076 2.329974 2.601846 3.488203 2.171562 23 H 4.311076 3.931917 3.940058 4.570407 2.172662 11 12 13 14 15 11 H 0.000000 12 C 2.182846 0.000000 13 H 2.505982 1.087475 0.000000 14 C 3.340368 1.338879 2.146260 0.000000 15 H 4.300108 2.146260 2.557236 1.087475 0.000000 16 C 3.682697 2.400958 3.439087 1.515562 2.281257 17 H 4.775072 3.340368 4.300108 2.182846 2.505982 18 C 3.498857 2.873529 3.876790 2.485049 3.324679 19 H 4.174045 3.282734 4.139147 2.764883 3.339299 20 H 4.189812 3.865263 4.902500 3.433512 4.244486 21 C 2.194923 2.485049 3.324679 2.873529 3.876790 22 H 2.513099 3.433512 4.244486 3.865263 4.902500 23 H 2.500662 2.764883 3.339299 3.282734 4.139147 16 17 18 19 20 16 C 0.000000 17 H 1.093125 0.000000 18 C 1.553669 2.194923 0.000000 19 H 2.172662 2.500662 1.094131 0.000000 20 H 2.171562 2.513099 1.094162 1.757853 0.000000 21 C 2.537874 3.498857 1.554807 2.198628 2.203784 22 H 3.288099 4.189812 2.203784 2.931802 2.353652 23 H 3.283088 4.174045 2.198628 2.339094 2.931802 21 22 23 21 C 0.000000 22 H 1.094162 0.000000 23 H 1.094131 1.757853 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 2.286915 0.000000 0.306135 2 6 0 0.425761 -0.775996 -0.827431 3 6 0 0.425761 0.775997 -0.827431 4 1 0 3.353730 0.000000 0.056915 5 1 0 0.398253 -1.184217 -1.841224 6 1 0 0.398253 1.184218 -1.841223 7 1 0 2.165478 0.000000 1.400439 8 8 0 1.683392 1.146721 -0.257414 9 8 0 1.683392 -1.146720 -0.257414 10 6 0 -0.796093 1.294989 -0.027753 11 1 0 -0.821470 2.387536 -0.052658 12 6 0 -2.020084 0.669440 -0.666081 13 1 0 -2.825735 1.278618 -1.069107 14 6 0 -2.020084 -0.669439 -0.666081 15 1 0 -2.825735 -1.278617 -1.069108 16 6 0 -0.796093 -1.294989 -0.027754 17 1 0 -0.821471 -2.387536 -0.052659 18 6 0 -0.695427 -0.777404 1.433704 19 1 0 -1.538612 -1.169548 2.010233 20 1 0 0.215134 -1.176827 1.890355 21 6 0 -0.695427 0.777403 1.433704 22 1 0 0.215134 1.176826 1.890355 23 1 0 -1.538612 1.169547 2.010233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115995 1.1829807 1.0836945 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 677.1170073540 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCT_B3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000690 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) = -500.584850719 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 -0.000244321 -0.000000084 -0.000589749 2 6 -0.000799882 0.001280093 0.000997042 3 6 -0.000799928 -0.001280102 0.000997017 4 1 -0.000855014 0.000000003 0.000020107 5 1 -0.000139021 0.000278809 -0.000612933 6 1 -0.000139020 -0.000278806 -0.000612924 7 1 0.000046512 0.000000005 0.000847669 8 8 0.000547140 0.001236983 -0.000676366 9 8 0.000547141 -0.001236896 -0.000676401 10 6 0.001100216 0.000593143 -0.000432961 11 1 -0.000146579 -0.000595429 0.000173847 12 6 0.000026116 -0.001059982 0.000232415 13 1 -0.000181630 0.000434582 0.000045665 14 6 0.000026105 0.001059939 0.000232435 15 1 -0.000181599 -0.000434552 0.000045643 16 6 0.001100179 -0.000593136 -0.000432949 17 1 -0.000146578 0.000595425 0.000173852 18 6 0.000134975 -0.000256971 -0.000114800 19 1 0.000313949 -0.000006495 0.000051548 20 1 -0.000328830 0.000111909 0.000197539 21 6 0.000134915 0.000256979 -0.000114782 22 1 -0.000328818 -0.000111909 0.000197529 23 1 0.000313973 0.000006491 0.000051559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280102 RMS 0.000561531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845710 RMS 0.000280077 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=-3.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5462D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01274 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08451 0.08767 0.08868 0.10193 0.10269 Eigenvalues --- 0.11829 0.12032 0.12237 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20750 0.23680 0.24185 Eigenvalues --- 0.25476 0.25786 0.27271 0.27767 0.27804 Eigenvalues --- 0.30067 0.32583 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34268 0.35729 0.36090 0.36216 0.36761 Eigenvalues --- 0.38159 0.39301 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60723583D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03288 -0.03288 Iteration 1 RMS(Cart)= 0.00474061 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000985 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 2.07027 0.00083 0.00014 0.00261 0.00275 2.07301 R2 2.08063 0.00085 0.00023 0.00285 0.00308 2.08371 R3 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R4 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R5 2.93284 0.00083 0.00016 0.00309 0.00325 2.93609 R6 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R7 2.70171 -0.00043 -0.00049 -0.00189 -0.00238 2.69933 R8 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R9 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R10 2.70171 -0.00043 -0.00049 -0.00189 -0.00238 2.69933 R11 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R12 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R13 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R14 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R15 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R16 2.53011 0.00052 0.00014 0.00124 0.00138 2.53150 R17 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R18 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R19 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R20 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R21 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R22 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R23 2.93816 -0.00005 0.00009 -0.00017 -0.00008 2.93808 R24 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R25 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 A1 1.91081 -0.00014 -0.00100 -0.00274 -0.00373 1.90708 A2 1.90199 0.00032 0.00023 0.00253 0.00276 1.90476 A3 1.90199 0.00032 0.00023 0.00253 0.00276 1.90476 A4 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A5 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A6 1.89344 -0.00080 0.00016 -0.00299 -0.00283 1.89061 A7 1.95347 0.00016 -0.00022 -0.00115 -0.00136 1.95211 A8 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83131 A9 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A10 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86922 A11 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A12 1.98337 0.00070 -0.00011 0.00577 0.00567 1.98903 A13 1.95347 0.00016 -0.00022 -0.00115 -0.00136 1.95211 A14 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83131 A15 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A16 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86922 A17 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A18 1.98337 0.00070 -0.00011 0.00577 0.00567 1.98903 A19 1.90104 0.00082 -0.00006 0.00360 0.00354 1.90459 A20 1.90104 0.00082 -0.00006 0.00360 0.00354 1.90459 A21 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A22 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A23 1.89941 0.00021 -0.00002 0.00134 0.00131 1.90072 A24 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A25 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A26 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A27 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A28 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A29 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A30 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A31 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A32 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A33 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A34 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A35 1.89941 0.00021 -0.00002 0.00134 0.00131 1.90072 A36 1.96512 0.00014 0.00010 0.00198 0.00208 1.96721 A37 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A38 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A39 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A40 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A41 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A42 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A43 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A44 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A45 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A46 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A47 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A48 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A49 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A50 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 D1 2.40134 -0.00003 0.00089 0.00055 0.00144 2.40279 D2 -1.78219 0.00009 -0.00007 -0.00099 -0.00106 -1.78325 D3 0.33270 -0.00015 0.00040 -0.00221 -0.00181 0.33089 D4 -2.40134 0.00003 -0.00089 -0.00055 -0.00144 -2.40279 D5 1.78219 -0.00009 0.00007 0.00099 0.00106 1.78325 D6 -0.33270 0.00015 -0.00040 0.00221 0.00181 -0.33089 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02347 0.00038 -0.00034 0.00332 0.00297 -2.02050 D9 2.12319 -0.00013 -0.00019 -0.00228 -0.00247 2.12072 D10 2.02347 -0.00038 0.00034 -0.00332 -0.00297 2.02050 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.13652 -0.00051 0.00015 -0.00560 -0.00544 -2.14197 D13 -2.12319 0.00013 0.00019 0.00228 0.00247 -2.12072 D14 2.13653 0.00051 -0.00015 0.00560 0.00544 2.14197 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.19891 0.00000 0.00020 -0.00096 -0.00076 0.19815 D17 2.27898 -0.00010 0.00011 -0.00385 -0.00374 2.27524 D18 -1.89089 0.00006 0.00027 -0.00245 -0.00218 -1.89307 D19 0.97569 -0.00001 -0.00002 -0.00024 -0.00025 0.97544 D20 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D21 -1.05328 0.00015 0.00005 0.00093 0.00099 -1.05229 D22 -1.17286 -0.00005 0.00026 0.00213 0.00239 -1.17047 D23 0.95923 0.00010 0.00031 0.00443 0.00474 0.96397 D24 3.08136 0.00011 0.00033 0.00330 0.00363 3.08499 D25 3.01994 -0.00018 -0.00017 0.00088 0.00072 3.02066 D26 -1.13116 -0.00004 -0.00012 0.00319 0.00307 -1.12809 D27 0.99097 -0.00002 -0.00009 0.00205 0.00196 0.99292 D28 -0.19891 0.00000 -0.00020 0.00096 0.00076 -0.19815 D29 -2.27898 0.00010 -0.00011 0.00385 0.00374 -2.27524 D30 1.89089 -0.00006 -0.00027 0.00245 0.00218 1.89307 D31 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D32 -0.97569 0.00001 0.00002 0.00024 0.00025 -0.97544 D33 1.05328 -0.00015 -0.00005 -0.00093 -0.00099 1.05229 D34 -0.95923 -0.00010 -0.00031 -0.00443 -0.00474 -0.96397 D35 1.17286 0.00005 -0.00026 -0.00213 -0.00239 1.17047 D36 -3.08136 -0.00011 -0.00033 -0.00330 -0.00363 -3.08499 D37 1.13116 0.00004 0.00012 -0.00319 -0.00307 1.12809 D38 -3.01994 0.00018 0.00017 -0.00088 -0.00072 -3.02066 D39 -0.99097 0.00002 0.00009 -0.00205 -0.00196 -0.99292 D40 -2.12924 0.00008 -0.00018 0.00150 0.00133 -2.12791 D41 1.02874 0.00011 0.00001 0.00031 0.00032 1.02906 D42 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D43 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D44 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D45 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00892 D46 -1.05213 0.00000 0.00006 0.00040 0.00046 -1.05167 D47 1.07815 -0.00001 -0.00018 0.00154 0.00137 1.07952 D48 3.10860 0.00005 0.00002 0.00265 0.00267 3.11126 D49 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D50 -1.03442 0.00001 -0.00022 0.00199 0.00177 -1.03266 D51 0.99602 0.00006 -0.00003 0.00310 0.00307 0.99909 D52 0.95670 0.00004 -0.00013 0.00041 0.00028 0.95698 D53 3.08698 0.00003 -0.00037 0.00155 0.00118 3.08817 D54 -1.16576 0.00009 -0.00017 0.00266 0.00249 -1.16328 D55 3.12473 -0.00002 -0.00019 0.00128 0.00109 3.12582 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12473 0.00002 0.00019 -0.00128 -0.00109 -3.12582 D59 -1.02874 -0.00011 -0.00001 -0.00031 -0.00032 -1.02906 D60 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D61 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00892 D62 2.12924 -0.00008 0.00018 -0.00150 -0.00133 2.12791 D63 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D64 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D65 -3.10860 -0.00005 -0.00002 -0.00265 -0.00267 -3.11126 D66 -1.07815 0.00001 0.00018 -0.00154 -0.00137 -1.07952 D67 1.05213 0.00000 -0.00006 -0.00040 -0.00046 1.05167 D68 1.16576 -0.00009 0.00017 -0.00266 -0.00249 1.16328 D69 -3.08698 -0.00003 0.00037 -0.00155 -0.00118 -3.08817 D70 -0.95670 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D71 -0.99602 -0.00006 0.00003 -0.00310 -0.00307 -0.99909 D72 1.03442 -0.00001 0.00022 -0.00199 -0.00177 1.03266 D73 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10442 -0.00005 0.00025 -0.00148 -0.00123 -2.10565 D76 2.10176 -0.00005 0.00018 -0.00198 -0.00181 2.09995 D77 -2.10176 0.00005 -0.00018 0.00198 0.00181 -2.09995 D78 2.07700 0.00000 0.00008 0.00050 0.00058 2.07758 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10442 0.00005 -0.00025 0.00148 0.00123 2.10565 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07700 0.00000 -0.00008 -0.00050 -0.00058 -2.07758 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027204 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-3.080915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377871 0.963060 -0.032286 2 6 0 2.227222 1.739920 -1.186674 3 6 0 2.227224 0.186210 -1.186678 4 1 0 -0.693614 0.963060 -0.267467 5 1 0 2.239857 2.147121 -2.202216 6 1 0 2.239859 -0.220986 -2.202222 7 1 0 0.510111 0.963058 1.062408 8 8 0 0.976857 -0.181715 -0.602204 9 8 0 0.976855 2.107840 -0.602199 10 6 0 3.464037 -0.332617 -0.407187 11 1 0 3.487998 -1.426044 -0.430631 12 6 0 4.676084 0.293263 -1.066057 13 1 0 5.475456 -0.313018 -1.484406 14 6 0 4.676083 1.632872 -1.066054 15 1 0 5.475454 2.239157 -1.484400 16 6 0 3.464034 2.258746 -0.407181 17 1 0 3.487993 3.352173 -0.430620 18 6 0 3.390725 1.740443 1.056124 19 1 0 4.246309 2.131110 1.615717 20 1 0 2.489126 2.140233 1.531019 21 6 0 3.390727 0.185679 1.056121 22 1 0 2.489128 -0.214115 1.531013 23 1 0 4.246311 -0.204989 1.615711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314352 0.000000 3 C 2.314352 1.553711 0.000000 4 H 1.096992 3.159073 3.159073 0.000000 5 H 3.094768 1.094211 2.208314 3.708168 0.000000 6 H 3.094768 2.208314 1.094211 3.708168 2.368106 7 H 1.102653 2.934341 2.934341 1.793745 3.879665 8 O 1.412127 2.365946 1.428424 2.052568 3.094945 9 O 1.412127 1.428424 2.365946 2.052568 2.038816 10 C 3.368048 2.536281 1.551288 4.357105 3.296945 11 H 3.942003 3.490629 2.181862 4.818747 4.178981 12 C 4.471236 2.846804 2.454165 5.469921 3.265402 13 H 5.451826 3.854118 3.299831 6.416132 4.127547 14 C 4.471236 2.454165 2.846804 5.469921 2.736880 15 H 5.451826 3.299831 3.854118 6.416132 3.315542 16 C 3.368048 1.551288 2.536281 4.357105 2.175597 17 H 3.942004 2.181862 3.490629 4.818747 2.479627 18 C 3.296400 2.526635 2.966402 4.363261 3.479464 19 H 4.364065 3.476081 3.963932 5.414200 4.313087 20 H 2.878725 2.759474 3.357480 3.840589 3.741554 21 C 3.296400 2.966402 2.526635 4.363261 3.973477 22 H 2.878725 3.357481 2.759475 3.840589 4.424316 23 H 4.364065 3.963932 3.476081 5.414200 4.912724 6 7 8 9 10 6 H 0.000000 7 H 3.879665 0.000000 8 O 2.038816 2.073474 0.000000 9 O 3.094945 2.073474 2.289555 0.000000 10 C 2.175597 3.544596 2.499373 3.489976 0.000000 11 H 2.479627 4.099364 2.807778 4.338619 1.093941 12 C 2.736880 4.725920 3.758330 4.146342 1.514891 13 H 3.315542 5.724446 4.586165 5.184232 2.281796 14 C 3.265402 4.725920 4.146342 3.758330 2.401314 15 H 4.127547 5.724446 5.184232 4.586165 3.438053 16 C 3.296945 3.544596 3.489976 2.499373 2.591363 17 H 4.178981 4.099364 4.338619 2.807778 3.684943 18 C 3.973477 2.983673 3.503071 2.951573 2.538549 19 H 4.912724 3.953438 4.577952 3.950825 3.282383 20 H 4.424316 2.349859 3.497005 2.615077 3.289693 21 C 3.479464 2.983673 2.951573 3.503070 1.554115 22 H 3.741554 2.349859 2.615077 3.497004 2.172811 23 H 4.313087 3.953438 3.950825 4.577952 2.172639 11 12 13 14 15 11 H 0.000000 12 C 2.184338 0.000000 13 H 2.509832 1.087009 0.000000 14 C 3.342496 1.339610 2.144879 0.000000 15 H 4.300477 2.144879 2.552175 1.087009 0.000000 16 C 3.684943 2.401314 3.438053 1.514891 2.281796 17 H 4.778218 3.342496 4.300477 2.184338 2.509832 18 C 3.499507 2.872305 3.875191 2.483417 3.324015 19 H 4.173239 3.279376 4.134650 2.761312 3.336645 20 H 4.190960 3.865086 4.901979 3.432926 4.245078 21 C 2.194890 2.483417 3.324015 2.872305 3.875191 22 H 2.512879 3.432926 4.245078 3.865086 4.901979 23 H 2.500706 2.761312 3.336644 3.279376 4.134650 16 17 18 19 20 16 C 0.000000 17 H 1.093941 0.000000 18 C 1.554115 2.194890 0.000000 19 H 2.172639 2.500706 1.094435 0.000000 20 H 2.172811 2.512879 1.094640 1.759247 0.000000 21 C 2.538549 3.499507 1.554765 2.197697 2.204245 22 H 3.289693 4.190960 2.204245 2.931713 2.354348 23 H 3.282383 4.173239 2.197697 2.336099 2.931713 21 22 23 21 C 0.000000 22 H 1.094640 0.000000 23 H 1.094435 1.759247 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 2.293093 0.000000 0.307501 2 6 0 0.429398 -0.776855 -0.823587 3 6 0 0.429398 0.776855 -0.823587 4 1 0 3.361542 0.000000 0.058891 5 1 0 0.404018 -1.184053 -1.838892 6 1 0 0.404018 1.184053 -1.838891 7 1 0 2.174602 0.000000 1.403769 8 8 0 1.687001 1.144778 -0.254852 9 8 0 1.687001 -1.144778 -0.254852 10 6 0 -0.797534 1.295681 -0.028633 11 1 0 -0.821787 2.389109 -0.051772 12 6 0 -2.017756 0.669805 -0.672241 13 1 0 -2.822315 1.276088 -1.080522 14 6 0 -2.017756 -0.669805 -0.672241 15 1 0 -2.822315 -1.276088 -1.080522 16 6 0 -0.797534 -1.295681 -0.028633 17 1 0 -0.821787 -2.389109 -0.051772 18 6 0 -0.705864 -0.777382 1.433638 19 1 0 -1.554358 -1.168050 2.003924 20 1 0 0.201624 -1.177174 1.897178 21 6 0 -0.705864 0.777382 1.433638 22 1 0 0.201624 1.177174 1.897178 23 1 0 -1.554358 1.168049 2.003924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116505 1.1797025 1.0812081 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 676.7337822337 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCT_B3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001491 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) = -500.584876171 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039898 -0.000000022 0.000591734 2 6 -0.000171639 0.000355331 0.000060229 3 6 -0.000171637 -0.000355334 0.000060221 4 1 0.000111896 0.000000003 -0.000263712 5 1 -0.000002010 0.000108263 -0.000043867 6 1 -0.000002012 -0.000108261 -0.000043868 7 1 0.000146940 0.000000002 0.000008157 8 8 0.000255649 -0.000255904 -0.000154770 9 8 0.000255652 0.000255924 -0.000154780 10 6 0.000160375 0.000128514 -0.000057241 11 1 -0.000026617 -0.000068841 0.000038478 12 6 -0.000081579 0.000003039 0.000007868 13 1 -0.000059778 0.000053577 0.000022773 14 6 -0.000081605 -0.000003051 0.000007875 15 1 -0.000059768 -0.000053570 0.000022768 16 6 0.000160382 -0.000128510 -0.000057244 17 1 -0.000026619 0.000068839 0.000038478 18 6 -0.000079915 -0.000173427 -0.000137442 19 1 0.000027929 0.000070893 0.000016452 20 1 -0.000131877 0.000008995 0.000079440 21 6 -0.000079930 0.000173427 -0.000137440 22 1 -0.000131873 -0.000008994 0.000079436 23 1 0.000027935 -0.000070893 0.000016455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591734 RMS 0.000143141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328409 RMS 0.000089032 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-05 DEPred=-3.08D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5886D-02 Trust test= 8.26D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01276 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04520 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05723 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08120 Eigenvalues --- 0.08173 0.08872 0.09502 0.10262 0.10296 Eigenvalues --- 0.11817 0.11997 0.12222 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21017 0.23984 0.24198 Eigenvalues --- 0.25495 0.25788 0.27743 0.27807 0.28312 Eigenvalues --- 0.30264 0.32512 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33827 0.35225 0.36081 0.36216 0.36236 Eigenvalues --- 0.38258 0.39304 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80821348D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84520 0.16867 -0.01387 Iteration 1 RMS(Cart)= 0.00207421 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000209 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 2.07301 -0.00005 -0.00037 0.00036 -0.00001 2.07301 R2 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08390 R3 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R4 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R5 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93782 R6 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R7 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R10 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R11 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R12 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R13 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R14 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R15 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R16 2.53150 0.00002 -0.00015 -0.00001 -0.00017 2.53133 R17 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R18 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R19 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R20 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R23 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R24 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R25 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 A1 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 A2 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A3 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A4 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A5 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A6 1.89061 0.00017 0.00051 -0.00056 -0.00006 1.89055 A7 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A8 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A11 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A12 1.98903 -0.00018 -0.00092 -0.00029 -0.00122 1.98782 A13 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A14 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A17 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A18 1.98903 -0.00018 -0.00092 -0.00029 -0.00122 1.98782 A19 1.90459 -0.00019 -0.00057 0.00031 -0.00027 1.90432 A20 1.90459 -0.00019 -0.00057 0.00031 -0.00027 1.90432 A21 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A22 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85623 A23 1.90072 -0.00011 -0.00021 -0.00087 -0.00108 1.89964 A24 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A25 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A26 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A27 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A30 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A31 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A32 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A33 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85623 A34 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A35 1.90072 -0.00011 -0.00021 -0.00087 -0.00108 1.89964 A36 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A37 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A38 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A39 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A40 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A41 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A42 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A43 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A44 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A45 1.91081 0.00003 -0.00004 0.00013 0.00009 1.91090 A46 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A47 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A48 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A49 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A50 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 D1 2.40279 -0.00011 0.00015 0.00012 0.00028 2.40306 D2 -1.78325 0.00003 0.00013 0.00164 0.00177 -1.78148 D3 0.33089 0.00008 0.00045 0.00194 0.00239 0.33327 D4 -2.40279 0.00011 -0.00015 -0.00012 -0.00028 -2.40306 D5 1.78325 -0.00003 -0.00013 -0.00164 -0.00177 1.78148 D6 -0.33089 -0.00008 -0.00045 -0.00194 -0.00239 -0.33327 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02050 -0.00011 -0.00060 -0.00014 -0.00075 -2.02125 D9 2.12072 0.00007 0.00030 0.00063 0.00094 2.12165 D10 2.02050 0.00011 0.00060 0.00014 0.00075 2.02125 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.14197 0.00017 0.00091 0.00078 0.00168 -2.14028 D13 -2.12072 -0.00007 -0.00030 -0.00063 -0.00094 -2.12165 D14 2.14197 -0.00017 -0.00091 -0.00078 -0.00168 2.14028 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.19815 0.00003 0.00020 0.00119 0.00139 0.19955 D17 2.27524 0.00010 0.00063 0.00193 0.00256 2.27780 D18 -1.89307 0.00010 0.00045 0.00205 0.00250 -1.89057 D19 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D20 3.10988 0.00003 -0.00031 0.00082 0.00051 3.11039 D21 -1.05229 -0.00004 -0.00013 -0.00058 -0.00070 -1.05300 D22 -1.17047 -0.00006 -0.00026 -0.00126 -0.00152 -1.17198 D23 0.96397 0.00000 -0.00060 -0.00015 -0.00075 0.96322 D24 3.08499 -0.00008 -0.00042 -0.00155 -0.00197 3.08301 D25 3.02066 -0.00004 -0.00018 -0.00120 -0.00139 3.01927 D26 -1.12809 0.00001 -0.00052 -0.00010 -0.00062 -1.12871 D27 0.99292 -0.00006 -0.00034 -0.00150 -0.00184 0.99108 D28 -0.19815 -0.00003 -0.00020 -0.00119 -0.00139 -0.19955 D29 -2.27524 -0.00010 -0.00063 -0.00193 -0.00256 -2.27780 D30 1.89307 -0.00010 -0.00045 -0.00205 -0.00250 1.89057 D31 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D32 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D33 1.05229 0.00004 0.00013 0.00058 0.00070 1.05300 D34 -0.96397 0.00000 0.00060 0.00015 0.00075 -0.96322 D35 1.17047 0.00006 0.00026 0.00126 0.00152 1.17198 D36 -3.08499 0.00008 0.00042 0.00155 0.00197 -3.08301 D37 1.12809 -0.00001 0.00052 0.00010 0.00062 1.12871 D38 -3.02066 0.00004 0.00018 0.00121 0.00139 -3.01927 D39 -0.99292 0.00006 0.00034 0.00150 0.00184 -0.99108 D40 -2.12791 -0.00003 -0.00028 0.00051 0.00023 -2.12768 D41 1.02906 0.00000 -0.00004 0.00001 -0.00004 1.02902 D42 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02379 D43 3.13252 0.00003 -0.00017 0.00057 0.00039 3.13291 D44 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D45 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D46 -1.05167 -0.00008 -0.00005 -0.00087 -0.00092 -1.05259 D47 1.07952 -0.00005 -0.00029 -0.00087 -0.00115 1.07836 D48 3.11126 -0.00006 -0.00041 -0.00085 -0.00125 3.11001 D49 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D50 -1.03266 0.00002 -0.00037 0.00027 -0.00010 -1.03275 D51 0.99909 0.00001 -0.00049 0.00029 -0.00019 0.99889 D52 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D53 3.08817 -0.00005 -0.00034 -0.00054 -0.00088 3.08728 D54 -1.16328 -0.00006 -0.00046 -0.00052 -0.00098 -1.16426 D55 3.12582 -0.00003 -0.00025 0.00053 0.00028 3.12610 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12610 D59 -1.02906 0.00000 0.00004 -0.00001 0.00004 -1.02902 D60 -3.13252 -0.00003 0.00017 -0.00057 -0.00039 -3.13291 D61 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D62 2.12791 0.00003 0.00028 -0.00051 -0.00023 2.12768 D63 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D64 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D65 -3.11126 0.00006 0.00041 0.00085 0.00125 -3.11001 D66 -1.07952 0.00005 0.00029 0.00087 0.00115 -1.07836 D67 1.05167 0.00008 0.00005 0.00087 0.00092 1.05259 D68 1.16328 0.00006 0.00046 0.00052 0.00098 1.16426 D69 -3.08817 0.00005 0.00034 0.00054 0.00088 -3.08728 D70 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D71 -0.99909 -0.00001 0.00049 -0.00029 0.00019 -0.99889 D72 1.03266 -0.00002 0.00037 -0.00027 0.00010 1.03275 D73 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10565 -0.00004 0.00030 -0.00039 -0.00009 -2.10574 D76 2.09995 -0.00003 0.00035 -0.00043 -0.00008 2.09987 D77 -2.09995 0.00003 -0.00035 0.00043 0.00008 -2.09987 D78 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10565 0.00004 -0.00030 0.00039 0.00009 2.10574 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012830 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-3.858615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381296 0.963060 -0.029449 2 6 0 2.227576 1.740380 -1.187822 3 6 0 2.227578 0.185750 -1.187826 4 1 0 -0.690520 0.963060 -0.263102 5 1 0 2.239550 2.148607 -2.203131 6 1 0 2.239552 -0.222472 -2.203137 7 1 0 0.516901 0.963058 1.064932 8 8 0 0.978265 -0.181875 -0.601718 9 8 0 0.978263 2.108000 -0.601713 10 6 0 3.464170 -0.332649 -0.407977 11 1 0 3.488008 -1.426221 -0.430878 12 6 0 4.676439 0.293306 -1.065856 13 1 0 5.476029 -0.312679 -1.483885 14 6 0 4.676437 1.632828 -1.065853 15 1 0 5.476027 2.238817 -1.483879 16 6 0 3.464167 2.258778 -0.407970 17 1 0 3.488003 3.352350 -0.430867 18 6 0 3.388349 1.740366 1.055114 19 1 0 4.242960 2.131456 1.616070 20 1 0 2.485671 2.139894 1.528704 21 6 0 3.388350 0.185756 1.055111 22 1 0 2.485673 -0.213776 1.528698 23 1 0 4.242962 -0.205335 1.616064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314045 0.000000 3 C 2.314045 1.554630 0.000000 4 H 1.096989 3.158263 3.158263 0.000000 5 H 3.095726 1.094370 2.209931 3.708712 0.000000 6 H 3.095726 2.209931 1.094370 3.708712 2.371080 7 H 1.102750 2.933520 2.933520 1.794865 3.879856 8 O 1.412353 2.366297 1.428094 2.051921 3.096209 9 O 1.412353 1.428094 2.366297 2.051921 2.038881 10 C 3.365451 2.536685 1.551149 4.354458 3.298319 11 H 3.939730 3.491277 2.181767 4.816318 4.180781 12 C 4.468888 2.847073 2.454254 5.467836 3.267104 13 H 5.449697 3.854238 3.299775 6.414371 4.129170 14 C 4.468888 2.454254 2.847073 5.467836 2.738221 15 H 5.449697 3.299775 3.854238 6.414371 3.316662 16 C 3.365451 1.551149 2.536685 4.354458 2.175874 17 H 3.939730 2.181767 3.491277 4.816318 2.479628 18 C 3.289810 2.525501 2.965636 4.356498 3.478874 19 H 4.357216 3.475129 3.963505 5.407001 4.312800 20 H 2.870744 2.757851 3.356311 3.831931 3.739953 21 C 3.289810 2.965636 2.525501 4.356498 3.973496 22 H 2.870744 3.356311 2.757851 3.831931 4.423572 23 H 4.357216 3.963505 3.475129 5.407001 4.913345 6 7 8 9 10 6 H 0.000000 7 H 3.879856 0.000000 8 O 2.038881 2.073994 0.000000 9 O 3.096209 2.073994 2.289874 0.000000 10 C 2.175874 3.540439 2.497998 3.489131 0.000000 11 H 2.479628 4.095556 2.806492 4.338055 1.094072 12 C 2.738220 4.721290 3.757354 4.145485 1.514669 13 H 3.316662 5.719871 4.585326 5.183417 2.281569 14 C 3.267103 4.721290 4.145485 3.757354 2.401144 15 H 4.129170 5.719871 5.183417 4.585326 3.437669 16 C 3.298319 3.540439 3.489131 2.497998 2.591427 17 H 4.180781 4.095556 4.338055 2.806492 3.685147 18 C 3.973496 2.974814 3.499801 2.947668 2.538459 19 H 4.913345 3.943656 4.574748 3.946816 3.282544 20 H 4.423572 2.340103 3.493076 2.609975 3.289629 21 C 3.478874 2.974814 2.947668 3.499801 1.554064 22 H 3.739953 2.340103 2.609975 3.493076 2.173085 23 H 4.312800 3.943656 3.946816 4.574748 2.172434 11 12 13 14 15 11 H 0.000000 12 C 2.184568 0.000000 13 H 2.510185 1.086881 0.000000 14 C 3.342655 1.339522 2.144550 0.000000 15 H 4.300411 2.144550 2.551496 1.086881 0.000000 16 C 3.685147 2.401144 3.437669 1.514669 2.281569 17 H 4.778572 3.342655 4.300411 2.184568 2.510185 18 C 3.499340 2.872572 3.875554 2.483795 3.324656 19 H 4.173370 3.280157 4.135696 2.762109 3.337913 20 H 4.190683 3.865371 4.902351 3.433409 4.245900 21 C 2.194667 2.483795 3.324656 2.872572 3.875554 22 H 2.512895 3.433409 4.245900 3.865371 4.902351 23 H 2.500098 2.762109 3.337913 3.280157 4.135696 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554064 2.194667 0.000000 19 H 2.172434 2.500098 1.094524 0.000000 20 H 2.173085 2.512895 1.094869 1.759480 0.000000 21 C 2.538459 3.499340 1.554610 2.197904 2.204037 22 H 3.289629 4.190683 2.204037 2.931860 2.353670 23 H 3.282544 4.173370 2.197904 2.336792 2.931860 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759480 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 2.290339 0.000000 0.307695 2 6 0 0.428297 -0.777315 -0.825172 3 6 0 0.428297 0.777315 -0.825172 4 1 0 3.358840 0.000000 0.059320 5 1 0 0.402358 -1.185540 -1.840221 6 1 0 0.402358 1.185540 -1.840221 7 1 0 2.169802 0.000000 1.403838 8 8 0 1.685555 1.144937 -0.256305 9 8 0 1.685555 -1.144937 -0.256305 10 6 0 -0.797449 1.295713 -0.028384 11 1 0 -0.821599 2.389286 -0.050953 12 6 0 -2.018654 0.669761 -0.669526 13 1 0 -2.823919 1.275748 -1.076514 14 6 0 -2.018654 -0.669761 -0.669526 15 1 0 -2.823919 -1.275748 -1.076514 16 6 0 -0.797449 -1.295713 -0.028384 17 1 0 -0.821599 -2.389286 -0.050953 18 6 0 -0.701510 -0.777305 1.433521 19 1 0 -1.548324 -1.168396 2.006179 20 1 0 0.207597 -1.176835 1.894647 21 6 0 -0.701510 0.777305 1.433521 22 1 0 0.207597 1.176835 1.894647 23 1 0 -1.548324 1.168396 2.006179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115199 1.1809900 1.0821715 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 676.8656536815 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCT_B3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000582 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) = -500.584879966 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 -0.000227616 -0.000000010 0.000214388 2 6 -0.000049960 0.000086976 -0.000018340 3 6 -0.000049955 -0.000086977 -0.000018342 4 1 0.000095048 0.000000002 -0.000027002 5 1 -0.000019330 -0.000013576 0.000027899 6 1 -0.000019331 0.000013577 0.000027899 7 1 0.000058518 0.000000001 -0.000118283 8 8 0.000067942 -0.000088756 -0.000086997 9 8 0.000067945 0.000088764 -0.000087003 10 6 0.000070148 0.000033048 -0.000027368 11 1 0.000000008 0.000013014 0.000003764 12 6 -0.000068024 -0.000045883 0.000039175 13 1 -0.000000884 -0.000009087 -0.000004503 14 6 -0.000068030 0.000045881 0.000039177 15 1 -0.000000883 0.000009088 -0.000004503 16 6 0.000070152 -0.000033047 -0.000027368 17 1 0.000000008 -0.000013014 0.000003764 18 6 0.000003744 -0.000059532 0.000021717 19 1 -0.000009958 0.000010699 0.000020530 20 1 0.000043335 0.000009008 -0.000010425 21 6 0.000003746 0.000059532 0.000021716 22 1 0.000043335 -0.000009008 -0.000010426 23 1 -0.000009959 -0.000010698 0.000020531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227616 RMS 0.000058066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110974 RMS 0.000024832 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.80D-06 DEPred=-3.86D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2981D-02 Trust test= 9.84D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01248 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04570 0.04931 0.05032 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08773 0.08876 0.09293 0.10261 0.10339 Eigenvalues --- 0.11813 0.11994 0.12222 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20630 0.23372 0.24195 Eigenvalues --- 0.25469 0.25788 0.27739 0.27807 0.28778 Eigenvalues --- 0.29796 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33150 0.33159 0.33287 0.33348 0.33782 Eigenvalues --- 0.34667 0.35332 0.36077 0.36216 0.36717 Eigenvalues --- 0.37080 0.39300 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.02280775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01396 -0.01372 -0.00840 0.00816 Iteration 1 RMS(Cart)= 0.00022316 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 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R2 2.08390 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R3 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R4 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R5 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93815 R6 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R7 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69854 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69854 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R14 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R15 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R16 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R17 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R18 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R19 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R20 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R23 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R24 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R25 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 A1 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A2 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A3 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A4 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A5 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A6 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A7 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A8 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A9 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A10 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A11 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A12 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A13 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A14 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A15 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A16 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A17 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A18 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A19 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A20 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A21 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A22 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A23 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89988 A24 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A25 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A26 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A27 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A30 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A31 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A32 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A33 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A34 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A35 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89988 A36 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A37 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A38 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A41 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A42 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A44 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A45 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A46 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A47 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A48 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A49 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A50 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 D1 2.40306 -0.00002 -0.00022 0.00044 0.00023 2.40329 D2 -1.78148 0.00004 0.00004 0.00087 0.00092 -1.78057 D3 0.33327 0.00000 -0.00007 0.00055 0.00048 0.33376 D4 -2.40306 0.00002 0.00022 -0.00044 -0.00023 -2.40329 D5 1.78148 -0.00004 -0.00004 -0.00087 -0.00092 1.78057 D6 -0.33327 0.00000 0.00007 -0.00055 -0.00048 -0.33376 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02125 0.00001 0.00008 0.00011 0.00018 -2.02106 D9 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D10 2.02125 -0.00001 -0.00008 -0.00011 -0.00018 2.02106 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.14028 -0.00001 -0.00002 -0.00010 -0.00011 -2.14040 D13 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D14 2.14028 0.00001 0.00002 0.00010 0.00011 2.14040 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.19955 0.00000 -0.00003 0.00032 0.00029 0.19984 D17 2.27780 0.00000 0.00001 0.00022 0.00023 2.27803 D18 -1.89057 0.00001 -0.00003 0.00036 0.00033 -1.89024 D19 0.97519 0.00000 0.00000 0.00012 0.00012 0.97530 D20 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D21 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D22 -1.17198 0.00001 -0.00009 0.00020 0.00011 -1.17187 D23 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96327 D24 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D25 3.01927 0.00002 0.00002 0.00015 0.00017 3.01944 D26 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D27 0.99108 0.00002 0.00000 0.00012 0.00012 0.99121 D28 -0.19955 0.00000 0.00003 -0.00032 -0.00029 -0.19984 D29 -2.27780 0.00000 -0.00001 -0.00022 -0.00023 -2.27803 D30 1.89057 -0.00001 0.00003 -0.00036 -0.00033 1.89024 D31 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D32 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D33 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D34 -0.96322 0.00000 0.00009 -0.00013 -0.00005 -0.96327 D35 1.17198 -0.00001 0.00009 -0.00020 -0.00011 1.17187 D36 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D37 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D38 -3.01927 -0.00002 -0.00002 -0.00015 -0.00017 -3.01944 D39 -0.99108 -0.00002 0.00000 -0.00012 -0.00012 -0.99121 D40 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D41 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D42 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D43 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D44 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D45 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D46 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D47 1.07836 0.00001 0.00003 0.00008 0.00011 1.07847 D48 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D49 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D50 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D51 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D53 3.08728 0.00001 0.00008 0.00005 0.00013 3.08742 D54 -1.16426 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D55 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12610 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D59 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D60 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D61 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D62 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D63 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D64 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D65 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D66 -1.07836 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D67 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D68 1.16426 0.00000 -0.00003 0.00016 0.00013 1.16438 D69 -3.08728 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D70 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D71 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D72 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D73 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D76 2.09987 0.00001 -0.00005 0.00021 0.00017 2.10004 D77 -2.09987 -0.00001 0.00005 -0.00021 -0.00017 -2.10004 D78 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.391803D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.097 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.1028 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = 0.0 ! ! R8 R(2,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5147 -DE/DX = -0.0001 ! ! R14 R(10,21) 1.5541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0869 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3395 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5147 -DE/DX = -0.0001 ! ! R19 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5541 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0945 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0949 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5546 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0949 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0945 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3614 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.0671 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.0671 -DE/DX = 0.0 ! ! A4 A(7,1,8) 110.4956 -DE/DX = 0.0 ! ! A5 A(7,1,9) 110.4956 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.3208 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9022 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9171 -DE/DX = 0.0 ! ! A9 A(3,2,16) 109.5241 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1162 -DE/DX = 0.0 ! ! A11 A(5,2,16) 109.4539 -DE/DX = 0.0 ! ! A12 A(9,2,16) 113.8936 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9022 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9171 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.5241 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1162 -DE/DX = 0.0 ! ! A17 A(6,3,10) 109.4539 -DE/DX = 0.0 ! ! A18 A(8,3,10) 113.8936 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1095 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1095 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.9315 -DE/DX = 0.0 ! ! A22 A(3,10,12) 106.3539 -DE/DX = 0.0 ! ! A23 A(3,10,21) 108.8412 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.7396 -DE/DX = 0.0 ! ! A25 A(11,10,21) 110.7443 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.0655 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.6978 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4098 -DE/DX = 0.0 ! ! A29 A(13,12,14) 123.8863 -DE/DX = 0.0 ! ! A30 A(12,14,15) 123.8863 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4098 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.6978 -DE/DX = 0.0 ! ! A33 A(2,16,14) 106.3539 -DE/DX = 0.0 ! ! A34 A(2,16,17) 109.9315 -DE/DX = 0.0 ! ! A35 A(2,16,18) 108.8412 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.7396 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.0655 -DE/DX = 0.0 ! ! A38 A(17,16,18) 110.7443 -DE/DX = 0.0 ! ! A39 A(16,18,19) 108.9788 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.0096 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.4864 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.9579 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9355 -DE/DX = 0.0 ! ! A44 A(20,18,21) 111.4021 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.4864 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.0096 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.9788 -DE/DX = 0.0 ! ! A48 A(18,21,22) 111.4021 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9355 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.9579 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 137.6853 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.0714 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 19.0951 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -137.6853 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.0714 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -19.0951 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -115.809 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) 121.5617 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 115.809 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -122.6292 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) -121.5617 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 122.6292 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 11.4332 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 130.5086 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) -108.3219 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 55.8742 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.2124 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) -60.3323 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) -67.1498 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) 55.1884 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) 176.6437 -DE/DX = 0.0 ! ! D25 D(9,2,16,14) 172.9914 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) -64.6703 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) 56.785 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -11.4332 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -130.5086 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) 108.3219 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -178.2124 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -55.8742 -DE/DX = 0.0 ! ! D33 D(2,3,10,21) 60.3323 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) -55.1885 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) 67.1498 -DE/DX = 0.0 ! ! D36 D(6,3,10,21) -176.6437 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) 64.6703 -DE/DX = 0.0 ! ! D38 D(8,3,10,12) -172.9914 -DE/DX = 0.0 ! ! D39 D(8,3,10,21) -56.785 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -121.9071 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 58.9587 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -1.363 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.5028 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 121.3665 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.7677 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -60.3089 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 61.7856 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 178.1904 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.7332 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.1723 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.2324 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.7938 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.8883 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.7069 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 179.1126 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) -179.1126 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -58.9587 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.5028 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.7677 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 121.9071 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 1.363 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -121.3665 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -178.1904 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) -61.7856 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 60.3089 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) 66.7069 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) -176.8883 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7938 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) -57.2324 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) 59.1723 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.7332 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.6502 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.3139 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) -120.3139 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 119.036 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) 120.6502 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -119.036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381296 0.963060 -0.029449 2 6 0 2.227576 1.740380 -1.187822 3 6 0 2.227578 0.185750 -1.187826 4 1 0 -0.690520 0.963060 -0.263102 5 1 0 2.239550 2.148607 -2.203131 6 1 0 2.239552 -0.222472 -2.203137 7 1 0 0.516901 0.963058 1.064932 8 8 0 0.978265 -0.181875 -0.601718 9 8 0 0.978263 2.108000 -0.601713 10 6 0 3.464170 -0.332649 -0.407977 11 1 0 3.488008 -1.426221 -0.430878 12 6 0 4.676439 0.293306 -1.065856 13 1 0 5.476029 -0.312679 -1.483885 14 6 0 4.676437 1.632828 -1.065853 15 1 0 5.476027 2.238817 -1.483879 16 6 0 3.464167 2.258778 -0.407970 17 1 0 3.488003 3.352350 -0.430867 18 6 0 3.388349 1.740366 1.055114 19 1 0 4.242960 2.131456 1.616070 20 1 0 2.485671 2.139894 1.528704 21 6 0 3.388350 0.185756 1.055111 22 1 0 2.485673 -0.213776 1.528698 23 1 0 4.242962 -0.205335 1.616064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314045 0.000000 3 C 2.314045 1.554630 0.000000 4 H 1.096989 3.158263 3.158263 0.000000 5 H 3.095726 1.094370 2.209931 3.708712 0.000000 6 H 3.095726 2.209931 1.094370 3.708712 2.371080 7 H 1.102750 2.933520 2.933520 1.794865 3.879856 8 O 1.412353 2.366297 1.428094 2.051921 3.096209 9 O 1.412353 1.428094 2.366297 2.051921 2.038881 10 C 3.365451 2.536685 1.551149 4.354458 3.298319 11 H 3.939730 3.491277 2.181767 4.816318 4.180781 12 C 4.468888 2.847073 2.454254 5.467836 3.267104 13 H 5.449697 3.854238 3.299775 6.414371 4.129170 14 C 4.468888 2.454254 2.847073 5.467836 2.738221 15 H 5.449697 3.299775 3.854238 6.414371 3.316662 16 C 3.365451 1.551149 2.536685 4.354458 2.175874 17 H 3.939730 2.181767 3.491277 4.816318 2.479628 18 C 3.289810 2.525501 2.965636 4.356498 3.478874 19 H 4.357216 3.475129 3.963505 5.407001 4.312800 20 H 2.870744 2.757851 3.356311 3.831931 3.739953 21 C 3.289810 2.965636 2.525501 4.356498 3.973496 22 H 2.870744 3.356311 2.757851 3.831931 4.423572 23 H 4.357216 3.963505 3.475129 5.407001 4.913345 6 7 8 9 10 6 H 0.000000 7 H 3.879856 0.000000 8 O 2.038881 2.073994 0.000000 9 O 3.096209 2.073994 2.289874 0.000000 10 C 2.175874 3.540439 2.497998 3.489131 0.000000 11 H 2.479628 4.095556 2.806492 4.338055 1.094072 12 C 2.738220 4.721290 3.757354 4.145485 1.514669 13 H 3.316662 5.719871 4.585326 5.183417 2.281569 14 C 3.267103 4.721290 4.145485 3.757354 2.401144 15 H 4.129170 5.719871 5.183417 4.585326 3.437669 16 C 3.298319 3.540439 3.489131 2.497998 2.591427 17 H 4.180781 4.095556 4.338055 2.806492 3.685147 18 C 3.973496 2.974814 3.499801 2.947668 2.538459 19 H 4.913345 3.943656 4.574748 3.946816 3.282544 20 H 4.423572 2.340103 3.493076 2.609975 3.289629 21 C 3.478874 2.974814 2.947668 3.499801 1.554064 22 H 3.739953 2.340103 2.609975 3.493076 2.173085 23 H 4.312800 3.943656 3.946816 4.574748 2.172434 11 12 13 14 15 11 H 0.000000 12 C 2.184568 0.000000 13 H 2.510185 1.086881 0.000000 14 C 3.342655 1.339522 2.144550 0.000000 15 H 4.300411 2.144550 2.551496 1.086881 0.000000 16 C 3.685147 2.401144 3.437669 1.514669 2.281569 17 H 4.778572 3.342655 4.300411 2.184568 2.510185 18 C 3.499340 2.872572 3.875554 2.483795 3.324656 19 H 4.173370 3.280157 4.135696 2.762109 3.337913 20 H 4.190683 3.865371 4.902351 3.433409 4.245900 21 C 2.194667 2.483795 3.324656 2.872572 3.875554 22 H 2.512895 3.433409 4.245900 3.865371 4.902351 23 H 2.500098 2.762109 3.337913 3.280157 4.135696 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554064 2.194667 0.000000 19 H 2.172434 2.500098 1.094524 0.000000 20 H 2.173085 2.512895 1.094869 1.759480 0.000000 21 C 2.538459 3.499340 1.554610 2.197904 2.204037 22 H 3.289629 4.190683 2.204037 2.931860 2.353670 23 H 3.282544 4.173370 2.197904 2.336792 2.931860 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759480 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 2.290339 0.000000 0.307695 2 6 0 0.428297 -0.777315 -0.825172 3 6 0 0.428297 0.777315 -0.825172 4 1 0 3.358840 0.000000 0.059320 5 1 0 0.402358 -1.185540 -1.840221 6 1 0 0.402358 1.185540 -1.840221 7 1 0 2.169802 0.000000 1.403838 8 8 0 1.685555 1.144937 -0.256305 9 8 0 1.685555 -1.144937 -0.256305 10 6 0 -0.797449 1.295713 -0.028384 11 1 0 -0.821599 2.389286 -0.050953 12 6 0 -2.018654 0.669761 -0.669526 13 1 0 -2.823919 1.275748 -1.076514 14 6 0 -2.018654 -0.669761 -0.669526 15 1 0 -2.823919 -1.275748 -1.076514 16 6 0 -0.797449 -1.295713 -0.028384 17 1 0 -0.821599 -2.389286 -0.050953 18 6 0 -0.701510 -0.777305 1.433521 19 1 0 -1.548324 -1.168396 2.006179 20 1 0 0.207597 -1.176835 1.894647 21 6 0 -0.701510 0.777305 1.433521 22 1 0 0.207597 1.176835 1.894647 23 1 0 -1.548324 1.168396 2.006179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115199 1.1809900 1.0821715 ********************************************************************** 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 -0.40529 -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 0.17192 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 0.53864 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 0.76823 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 -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 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 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 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 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44116 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01869 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641952 -0.057770 -0.057770 0.373220 0.005694 0.005694 2 C -0.057770 4.895960 0.330848 0.002829 0.375347 -0.036499 3 C -0.057770 0.330848 4.895960 0.002829 -0.036499 0.375347 4 H 0.373220 0.002829 0.002829 0.617906 0.000248 0.000248 5 H 0.005694 0.375347 -0.036499 0.000248 0.615015 -0.006016 6 H 0.005694 -0.036499 0.375347 0.000248 -0.006016 0.615015 7 H 0.352792 0.002014 0.002014 -0.073485 -0.000608 -0.000608 8 O 0.264207 -0.032036 0.227045 -0.033603 0.002697 -0.042461 9 O 0.264207 0.227045 -0.032036 -0.033603 -0.042461 0.002697 10 C 0.001077 -0.048199 0.347120 -0.000426 0.003266 -0.063394 11 H -0.000360 0.005516 -0.036973 -0.000002 -0.000168 -0.004994 12 C -0.000127 -0.017403 -0.033693 0.000015 0.001584 0.002431 13 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 14 C -0.000127 -0.033693 -0.017403 0.000015 0.002431 0.001584 15 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 16 C 0.001077 0.347120 -0.048199 -0.000426 -0.063394 0.003266 17 H -0.000360 -0.036973 0.005516 -0.000002 -0.004994 -0.000168 18 C 0.000602 -0.025786 -0.024581 0.000148 0.006121 0.000110 19 H 0.000015 0.004510 0.000201 -0.000002 -0.000159 0.000008 20 H -0.000480 -0.009895 0.002526 0.000119 0.000255 -0.000040 21 C 0.000602 -0.024581 -0.025786 0.000148 0.000110 0.006121 22 H -0.000480 0.002526 -0.009895 0.000119 -0.000040 0.000255 23 H 0.000015 0.000201 0.004510 -0.000002 0.000008 -0.000159 7 8 9 10 11 12 1 C 0.352792 0.264207 0.264207 0.001077 -0.000360 -0.000127 2 C 0.002014 -0.032036 0.227045 -0.048199 0.005516 -0.017403 3 C 0.002014 0.227045 -0.032036 0.347120 -0.036973 -0.033693 4 H -0.073485 -0.033603 -0.033603 -0.000426 -0.000002 0.000015 5 H -0.000608 0.002697 -0.042461 0.003266 -0.000168 0.001584 6 H -0.000608 -0.042461 0.002697 -0.063394 -0.004994 0.002431 7 H 0.701770 -0.053402 -0.053402 0.002674 0.000073 -0.000110 8 O -0.053402 8.257476 -0.048504 -0.045179 0.000839 0.002474 9 O -0.053402 -0.048504 8.257476 -0.001098 -0.000074 0.000846 10 C 0.002674 -0.045179 -0.001098 5.070544 0.370090 0.345819 11 H 0.000073 0.000839 -0.000074 0.370090 0.610101 -0.035311 12 C -0.000110 0.002474 0.000846 0.345819 -0.035311 4.978393 13 H 0.000000 -0.000051 0.000003 -0.041981 -0.005881 0.366283 14 C -0.000110 0.000846 0.002474 -0.051475 0.006776 0.654523 15 H 0.000000 0.000003 -0.000051 0.005507 -0.000131 -0.047069 16 C 0.002674 -0.001098 -0.045179 0.009583 -0.000011 -0.051475 17 H 0.000073 -0.000074 0.000839 -0.000011 0.000000 0.006776 18 C -0.001133 0.000883 -0.001635 -0.039856 0.005162 -0.033367 19 H 0.000022 -0.000019 0.000158 0.001613 -0.000145 0.002125 20 H 0.000190 -0.000390 0.009464 0.001503 -0.000134 0.000880 21 C -0.001133 -0.001635 0.000883 0.345632 -0.040577 -0.025713 22 H 0.000190 0.009464 -0.000390 -0.033509 -0.001200 0.005132 23 H 0.000022 0.000158 -0.000019 -0.030500 -0.002393 -0.004798 13 14 15 16 17 18 1 C 0.000001 -0.000127 0.000001 0.001077 -0.000360 0.000602 2 C 0.000008 -0.033693 0.002220 0.347120 -0.036973 -0.025786 3 C 0.002220 -0.017403 0.000008 -0.048199 0.005516 -0.024581 4 H 0.000000 0.000015 0.000000 -0.000426 -0.000002 0.000148 5 H 0.000010 0.002431 0.000333 -0.063394 -0.004994 0.006121 6 H 0.000333 0.001584 0.000010 0.003266 -0.000168 0.000110 7 H 0.000000 -0.000110 0.000000 0.002674 0.000073 -0.001133 8 O -0.000051 0.000846 0.000003 -0.001098 -0.000074 0.000883 9 O 0.000003 0.002474 -0.000051 -0.045179 0.000839 -0.001635 10 C -0.041981 -0.051475 0.005507 0.009583 -0.000011 -0.039856 11 H -0.005881 0.006776 -0.000131 -0.000011 0.000000 0.005162 12 C 0.366283 0.654523 -0.047069 -0.051475 0.006776 -0.033367 13 H 0.592961 -0.047069 -0.006582 0.005507 -0.000131 -0.000176 14 C -0.047069 4.978393 0.366283 0.345819 -0.035311 -0.025713 15 H -0.006582 0.366283 0.592961 -0.041981 -0.005881 0.003483 16 C 0.005507 0.345819 -0.041981 5.070544 0.370090 0.345632 17 H -0.000131 -0.035311 -0.005881 0.370090 0.610101 -0.040577 18 C -0.000176 -0.025713 0.003483 0.345632 -0.040577 5.086298 19 H -0.000003 -0.004798 0.000493 -0.030500 -0.002393 0.368588 20 H 0.000019 0.005132 -0.000181 -0.033509 -0.001200 0.362107 21 C 0.003483 -0.033367 -0.000176 -0.039856 0.005162 0.357693 22 H -0.000181 0.000880 0.000019 0.001503 -0.000134 -0.032808 23 H 0.000493 0.002125 -0.000003 0.001613 -0.000145 -0.030335 19 20 21 22 23 1 C 0.000015 -0.000480 0.000602 -0.000480 0.000015 2 C 0.004510 -0.009895 -0.024581 0.002526 0.000201 3 C 0.000201 0.002526 -0.025786 -0.009895 0.004510 4 H -0.000002 0.000119 0.000148 0.000119 -0.000002 5 H -0.000159 0.000255 0.000110 -0.000040 0.000008 6 H 0.000008 -0.000040 0.006121 0.000255 -0.000159 7 H 0.000022 0.000190 -0.001133 0.000190 0.000022 8 O -0.000019 -0.000390 -0.001635 0.009464 0.000158 9 O 0.000158 0.009464 0.000883 -0.000390 -0.000019 10 C 0.001613 0.001503 0.345632 -0.033509 -0.030500 11 H -0.000145 -0.000134 -0.040577 -0.001200 -0.002393 12 C 0.002125 0.000880 -0.025713 0.005132 -0.004798 13 H -0.000003 0.000019 0.003483 -0.000181 0.000493 14 C -0.004798 0.005132 -0.033367 0.000880 0.002125 15 H 0.000493 -0.000181 -0.000176 0.000019 -0.000003 16 C -0.030500 -0.033509 -0.039856 0.001503 0.001613 17 H -0.002393 -0.001200 0.005162 -0.000134 -0.000145 18 C 0.368588 0.362107 0.357693 -0.032808 -0.030335 19 H 0.591212 -0.035696 -0.030335 0.004162 -0.010652 20 H -0.035696 0.587259 -0.032808 -0.009996 0.004162 21 C -0.030335 -0.032808 5.086298 0.362107 0.368588 22 H 0.004162 -0.009996 0.362107 0.587259 -0.035696 23 H -0.010652 0.004162 0.368588 -0.035696 0.591212 Mulliken charges: 1 1 C 0.206320 2 C 0.126691 3 C 0.126691 4 H 0.143705 5 H 0.141223 6 H 0.141223 7 H 0.119484 8 O -0.507641 9 O -0.507641 10 C -0.148797 11 H 0.129800 12 C -0.118214 13 H 0.130734 14 C -0.118214 15 H 0.130734 16 C -0.148797 17 H 0.129800 18 C -0.280858 19 H 0.141594 20 H 0.150713 21 C -0.280858 22 H 0.150712 23 H 0.141594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469510 2 C 0.267914 3 C 0.267914 8 O -0.507641 9 O -0.507641 10 C -0.018996 12 C 0.012520 14 C 0.012520 16 C -0.018996 18 C 0.011448 21 C 0.011448 Electronic spatial extent (au): = 1323.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5027 XY= 0.0000 XZ= 2.2494 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= 2.2494 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0233 YYY= 0.0000 ZZZ= -2.8508 XYY= -8.7964 XXY= 0.0000 XXZ= 1.5939 XZZ= 5.9710 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7022 YYYY= -446.1390 ZZZZ= -383.2083 XXXY= 0.0000 XXXZ= 18.3440 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6007 YYZZ= -135.7998 XXYZ= 0.0000 YYXZ= 4.0964 ZZXY= 0.0000 N-N= 6.768656536815D+02 E-N=-2.518923542034D+03 KE= 4.960157551043D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C9H12O2|SB6014|09- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||EX2_PRODUCT_B3_EXO||0,1|C,0.3812959659,0.9630604706,-0.0294 49214|C,2.2275764873,1.7403800671,-1.1878223275|C,2.2275780965,0.18575 02046,-1.1878260188|H,-0.690520479,0.9630599145,-0.2631021756|H,2.2395 496608,2.1486074855,-2.2031312057|H,2.2395521786,-0.2224723709,-2.2031 36833|H,0.516900854,0.9630579721,1.0649317368|O,0.9782650584,-0.181874 6275,-0.6017182112|O,0.9782627091,2.1079995208,-0.6017127014|C,3.46416 99247,-0.3326488192,-0.407976603|H,3.4880082502,-1.4262211872,-0.43087 81057|C,4.6764387852,0.2933063799,-1.0658561576|H,5.4760292738,-0.3126 787358,-1.4838847971|C,4.6764374114,1.632828368,-1.0658529984|H,5.4760 266464,2.2388170995,-1.4838787861|C,3.4641672544,2.258777959,-0.407970 4854|H,3.4880033257,3.3523504845,-0.4308668169|C,3.3883488653,1.740365 94,1.0551142291|H,4.2429595572,2.131456483,1.616069976|H,2.48567067,2. 1398941526,1.5287040146|C,3.388350463,0.1857561313,1.0551105602|H,2.48 56730946,-0.2137761775,1.5286984696|H,4.2429619664,-0.2053353047,1.616 064451||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.213e-0 09|RMSF=5.807e-005|Dipole=0.5495518,0.0000005,0.0344692|Quadrupole=0.2 67448,-1.33796,1.070512,0.0000055,-1.6619473,-0.0000076|PG=C01 [X(C9H1 2O2)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 8 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 16:07:45 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCT_B3_EXO.chk" ------------------ EX2_PRODUCT_B3_EXO ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3812959659,0.9630604706,-0.029449214 C,0,2.2275764873,1.7403800671,-1.1878223275 C,0,2.2275780965,0.1857502046,-1.1878260188 H,0,-0.690520479,0.9630599145,-0.2631021756 H,0,2.2395496608,2.1486074855,-2.2031312057 H,0,2.2395521786,-0.2224723709,-2.203136833 H,0,0.516900854,0.9630579721,1.0649317368 O,0,0.9782650584,-0.1818746275,-0.6017182112 O,0,0.9782627091,2.1079995208,-0.6017127014 C,0,3.4641699247,-0.3326488192,-0.407976603 H,0,3.4880082502,-1.4262211872,-0.4308781057 C,0,4.6764387852,0.2933063799,-1.0658561576 H,0,5.4760292738,-0.3126787358,-1.4838847971 C,0,4.6764374114,1.632828368,-1.0658529984 H,0,5.4760266464,2.2388170995,-1.4838787861 C,0,3.4641672544,2.258777959,-0.4079704854 H,0,3.4880033257,3.3523504845,-0.4308668169 C,0,3.3883488653,1.74036594,1.0551142291 H,0,4.2429595572,2.131456483,1.616069976 H,0,2.48567067,2.1398941526,1.5287040146 C,0,3.388350463,0.1857561313,1.0551105602 H,0,2.4856730946,-0.2137761775,1.5286984696 H,0,4.2429619664,-0.2053353047,1.616064451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.097 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1028 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5541 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3395 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.5147 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5541 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5546 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3614 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.0671 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.0671 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.4956 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.4956 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.3208 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9022 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9171 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 109.5241 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1162 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 109.4539 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 113.8936 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9022 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9171 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.5241 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1162 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 109.4539 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 113.8936 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1095 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1095 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 109.9315 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 106.3539 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 108.8412 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 112.7396 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 110.7443 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 108.0655 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.6978 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 123.8863 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 123.8863 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 114.4098 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.6978 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 106.3539 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 109.9315 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 108.8412 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.7396 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 108.0655 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 110.7443 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 108.9788 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 109.0096 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.4864 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.9579 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9355 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 111.4021 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 109.4864 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.0096 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 108.9788 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 111.4021 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9355 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.9579 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 137.6853 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.0714 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 19.0951 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -137.6853 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.0714 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -19.0951 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -115.809 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) 121.5617 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 115.809 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -122.6292 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) -121.5617 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 122.6292 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 11.4332 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 130.5086 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) -108.3219 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 55.8742 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 178.2124 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) -60.3323 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,14) -67.1498 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) 55.1884 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) 176.6437 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,14) 172.9914 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) -64.6703 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) 56.785 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -11.4332 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) -130.5086 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) 108.3219 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) -178.2124 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -55.8742 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,21) 60.3323 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) -55.1885 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,12) 67.1498 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,21) -176.6437 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) 64.6703 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,12) -172.9914 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,21) -56.785 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -121.9071 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 58.9587 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -1.363 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 179.5028 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 121.3665 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -57.7677 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) -60.3089 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) 61.7856 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) 178.1904 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 178.7332 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -59.1723 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 57.2324 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 54.7938 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 176.8883 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -66.7069 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 179.1126 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) -179.1126 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,2) -58.9587 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -179.5028 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 57.7677 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) 121.9071 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 1.363 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -121.3665 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -178.1904 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) -61.7856 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 60.3089 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) 66.7069 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) -176.8883 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -54.7938 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) -57.2324 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) 59.1723 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) -178.7332 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) 0.0 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -120.6502 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 120.3139 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) -120.3139 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 119.036 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) 120.6502 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -119.036 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 0.381296 0.963060 -0.029449 2 6 0 2.227576 1.740380 -1.187822 3 6 0 2.227578 0.185750 -1.187826 4 1 0 -0.690520 0.963060 -0.263102 5 1 0 2.239550 2.148607 -2.203131 6 1 0 2.239552 -0.222472 -2.203137 7 1 0 0.516901 0.963058 1.064932 8 8 0 0.978265 -0.181875 -0.601718 9 8 0 0.978263 2.108000 -0.601713 10 6 0 3.464170 -0.332649 -0.407977 11 1 0 3.488008 -1.426221 -0.430878 12 6 0 4.676439 0.293306 -1.065856 13 1 0 5.476029 -0.312679 -1.483885 14 6 0 4.676437 1.632828 -1.065853 15 1 0 5.476027 2.238817 -1.483879 16 6 0 3.464167 2.258778 -0.407970 17 1 0 3.488003 3.352350 -0.430867 18 6 0 3.388349 1.740366 1.055114 19 1 0 4.242960 2.131456 1.616070 20 1 0 2.485671 2.139894 1.528704 21 6 0 3.388350 0.185756 1.055111 22 1 0 2.485673 -0.213776 1.528698 23 1 0 4.242962 -0.205335 1.616064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314045 0.000000 3 C 2.314045 1.554630 0.000000 4 H 1.096989 3.158263 3.158263 0.000000 5 H 3.095726 1.094370 2.209931 3.708712 0.000000 6 H 3.095726 2.209931 1.094370 3.708712 2.371080 7 H 1.102750 2.933520 2.933520 1.794865 3.879856 8 O 1.412353 2.366297 1.428094 2.051921 3.096209 9 O 1.412353 1.428094 2.366297 2.051921 2.038881 10 C 3.365451 2.536685 1.551149 4.354458 3.298319 11 H 3.939730 3.491277 2.181767 4.816318 4.180781 12 C 4.468888 2.847073 2.454254 5.467836 3.267104 13 H 5.449697 3.854238 3.299775 6.414371 4.129170 14 C 4.468888 2.454254 2.847073 5.467836 2.738221 15 H 5.449697 3.299775 3.854238 6.414371 3.316662 16 C 3.365451 1.551149 2.536685 4.354458 2.175874 17 H 3.939730 2.181767 3.491277 4.816318 2.479628 18 C 3.289810 2.525501 2.965636 4.356498 3.478874 19 H 4.357216 3.475129 3.963505 5.407001 4.312800 20 H 2.870744 2.757851 3.356311 3.831931 3.739953 21 C 3.289810 2.965636 2.525501 4.356498 3.973496 22 H 2.870744 3.356311 2.757851 3.831931 4.423572 23 H 4.357216 3.963505 3.475129 5.407001 4.913345 6 7 8 9 10 6 H 0.000000 7 H 3.879856 0.000000 8 O 2.038881 2.073994 0.000000 9 O 3.096209 2.073994 2.289874 0.000000 10 C 2.175874 3.540439 2.497998 3.489131 0.000000 11 H 2.479628 4.095556 2.806492 4.338055 1.094072 12 C 2.738220 4.721290 3.757354 4.145485 1.514669 13 H 3.316662 5.719871 4.585326 5.183417 2.281569 14 C 3.267103 4.721290 4.145485 3.757354 2.401144 15 H 4.129170 5.719871 5.183417 4.585326 3.437669 16 C 3.298319 3.540439 3.489131 2.497998 2.591427 17 H 4.180781 4.095556 4.338055 2.806492 3.685147 18 C 3.973496 2.974814 3.499801 2.947668 2.538459 19 H 4.913345 3.943656 4.574748 3.946816 3.282544 20 H 4.423572 2.340103 3.493076 2.609975 3.289629 21 C 3.478874 2.974814 2.947668 3.499801 1.554064 22 H 3.739953 2.340103 2.609975 3.493076 2.173085 23 H 4.312800 3.943656 3.946816 4.574748 2.172434 11 12 13 14 15 11 H 0.000000 12 C 2.184568 0.000000 13 H 2.510185 1.086881 0.000000 14 C 3.342655 1.339522 2.144550 0.000000 15 H 4.300411 2.144550 2.551496 1.086881 0.000000 16 C 3.685147 2.401144 3.437669 1.514669 2.281569 17 H 4.778572 3.342655 4.300411 2.184568 2.510185 18 C 3.499340 2.872572 3.875554 2.483795 3.324656 19 H 4.173370 3.280157 4.135696 2.762109 3.337913 20 H 4.190683 3.865371 4.902351 3.433409 4.245900 21 C 2.194667 2.483795 3.324656 2.872572 3.875554 22 H 2.512895 3.433409 4.245900 3.865371 4.902351 23 H 2.500098 2.762109 3.337913 3.280157 4.135696 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554064 2.194667 0.000000 19 H 2.172434 2.500098 1.094524 0.000000 20 H 2.173085 2.512895 1.094869 1.759480 0.000000 21 C 2.538459 3.499340 1.554610 2.197904 2.204037 22 H 3.289629 4.190683 2.204037 2.931860 2.353670 23 H 3.282544 4.173370 2.197904 2.336792 2.931860 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759480 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 2.290339 0.000000 0.307695 2 6 0 0.428297 -0.777315 -0.825172 3 6 0 0.428297 0.777315 -0.825172 4 1 0 3.358840 0.000000 0.059320 5 1 0 0.402358 -1.185540 -1.840221 6 1 0 0.402358 1.185540 -1.840221 7 1 0 2.169802 0.000000 1.403838 8 8 0 1.685555 1.144937 -0.256305 9 8 0 1.685555 -1.144937 -0.256305 10 6 0 -0.797449 1.295713 -0.028384 11 1 0 -0.821599 2.389286 -0.050953 12 6 0 -2.018654 0.669761 -0.669526 13 1 0 -2.823919 1.275748 -1.076514 14 6 0 -2.018654 -0.669761 -0.669526 15 1 0 -2.823919 -1.275748 -1.076514 16 6 0 -0.797449 -1.295713 -0.028384 17 1 0 -0.821599 -2.389286 -0.050953 18 6 0 -0.701510 -0.777305 1.433521 19 1 0 -1.548324 -1.168396 2.006179 20 1 0 0.207597 -1.176835 1.894647 21 6 0 -0.701510 0.777305 1.433521 22 1 0 0.207597 1.176835 1.894647 23 1 0 -1.548324 1.168396 2.006179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115199 1.1809900 1.0821715 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 676.8656536815 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_PRODUCT_B3_EXO.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) = -500.584879966 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. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-13 5.84D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 402 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 -0.40529 -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 0.17192 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 0.53864 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 0.71087 0.71142 0.76823 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 -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 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 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 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 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44116 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01869 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641951 -0.057770 -0.057770 0.373220 0.005694 0.005694 2 C -0.057770 4.895959 0.330848 0.002829 0.375347 -0.036499 3 C -0.057770 0.330848 4.895959 0.002829 -0.036499 0.375347 4 H 0.373220 0.002829 0.002829 0.617907 0.000248 0.000248 5 H 0.005694 0.375347 -0.036499 0.000248 0.615015 -0.006016 6 H 0.005694 -0.036499 0.375347 0.000248 -0.006016 0.615015 7 H 0.352792 0.002014 0.002014 -0.073485 -0.000608 -0.000608 8 O 0.264207 -0.032036 0.227045 -0.033603 0.002697 -0.042461 9 O 0.264207 0.227045 -0.032036 -0.033603 -0.042461 0.002697 10 C 0.001077 -0.048199 0.347120 -0.000426 0.003266 -0.063394 11 H -0.000360 0.005516 -0.036973 -0.000002 -0.000168 -0.004994 12 C -0.000127 -0.017403 -0.033693 0.000015 0.001584 0.002431 13 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 14 C -0.000127 -0.033693 -0.017403 0.000015 0.002431 0.001584 15 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 16 C 0.001077 0.347120 -0.048199 -0.000426 -0.063394 0.003266 17 H -0.000360 -0.036973 0.005516 -0.000002 -0.004994 -0.000168 18 C 0.000602 -0.025786 -0.024581 0.000148 0.006121 0.000110 19 H 0.000015 0.004510 0.000201 -0.000002 -0.000159 0.000008 20 H -0.000480 -0.009895 0.002526 0.000119 0.000255 -0.000040 21 C 0.000602 -0.024581 -0.025786 0.000148 0.000110 0.006121 22 H -0.000480 0.002526 -0.009895 0.000119 -0.000040 0.000255 23 H 0.000015 0.000201 0.004510 -0.000002 0.000008 -0.000159 7 8 9 10 11 12 1 C 0.352792 0.264207 0.264207 0.001077 -0.000360 -0.000127 2 C 0.002014 -0.032036 0.227045 -0.048199 0.005516 -0.017403 3 C 0.002014 0.227045 -0.032036 0.347120 -0.036973 -0.033693 4 H -0.073485 -0.033603 -0.033603 -0.000426 -0.000002 0.000015 5 H -0.000608 0.002697 -0.042461 0.003266 -0.000168 0.001584 6 H -0.000608 -0.042461 0.002697 -0.063394 -0.004994 0.002431 7 H 0.701770 -0.053402 -0.053402 0.002674 0.000073 -0.000110 8 O -0.053402 8.257476 -0.048504 -0.045179 0.000839 0.002474 9 O -0.053402 -0.048504 8.257476 -0.001098 -0.000074 0.000846 10 C 0.002674 -0.045179 -0.001098 5.070544 0.370090 0.345819 11 H 0.000073 0.000839 -0.000074 0.370090 0.610101 -0.035311 12 C -0.000110 0.002474 0.000846 0.345819 -0.035311 4.978393 13 H 0.000000 -0.000051 0.000003 -0.041981 -0.005881 0.366283 14 C -0.000110 0.000846 0.002474 -0.051475 0.006776 0.654523 15 H 0.000000 0.000003 -0.000051 0.005507 -0.000131 -0.047069 16 C 0.002674 -0.001098 -0.045179 0.009583 -0.000011 -0.051475 17 H 0.000073 -0.000074 0.000839 -0.000011 0.000000 0.006776 18 C -0.001133 0.000883 -0.001635 -0.039856 0.005162 -0.033367 19 H 0.000022 -0.000019 0.000158 0.001613 -0.000145 0.002125 20 H 0.000190 -0.000390 0.009464 0.001503 -0.000134 0.000880 21 C -0.001133 -0.001635 0.000883 0.345632 -0.040577 -0.025713 22 H 0.000190 0.009464 -0.000390 -0.033509 -0.001200 0.005132 23 H 0.000022 0.000158 -0.000019 -0.030500 -0.002393 -0.004798 13 14 15 16 17 18 1 C 0.000001 -0.000127 0.000001 0.001077 -0.000360 0.000602 2 C 0.000008 -0.033693 0.002220 0.347120 -0.036973 -0.025786 3 C 0.002220 -0.017403 0.000008 -0.048199 0.005516 -0.024581 4 H 0.000000 0.000015 0.000000 -0.000426 -0.000002 0.000148 5 H 0.000010 0.002431 0.000333 -0.063394 -0.004994 0.006121 6 H 0.000333 0.001584 0.000010 0.003266 -0.000168 0.000110 7 H 0.000000 -0.000110 0.000000 0.002674 0.000073 -0.001133 8 O -0.000051 0.000846 0.000003 -0.001098 -0.000074 0.000883 9 O 0.000003 0.002474 -0.000051 -0.045179 0.000839 -0.001635 10 C -0.041981 -0.051475 0.005507 0.009583 -0.000011 -0.039856 11 H -0.005881 0.006776 -0.000131 -0.000011 0.000000 0.005162 12 C 0.366283 0.654523 -0.047069 -0.051475 0.006776 -0.033367 13 H 0.592961 -0.047069 -0.006582 0.005507 -0.000131 -0.000176 14 C -0.047069 4.978393 0.366283 0.345819 -0.035311 -0.025713 15 H -0.006582 0.366283 0.592961 -0.041981 -0.005881 0.003483 16 C 0.005507 0.345819 -0.041981 5.070544 0.370090 0.345632 17 H -0.000131 -0.035311 -0.005881 0.370090 0.610101 -0.040577 18 C -0.000176 -0.025713 0.003483 0.345632 -0.040577 5.086298 19 H -0.000003 -0.004798 0.000493 -0.030500 -0.002393 0.368588 20 H 0.000019 0.005132 -0.000181 -0.033509 -0.001200 0.362107 21 C 0.003483 -0.033367 -0.000176 -0.039856 0.005162 0.357693 22 H -0.000181 0.000880 0.000019 0.001503 -0.000134 -0.032808 23 H 0.000493 0.002125 -0.000003 0.001613 -0.000145 -0.030335 19 20 21 22 23 1 C 0.000015 -0.000480 0.000602 -0.000480 0.000015 2 C 0.004510 -0.009895 -0.024581 0.002526 0.000201 3 C 0.000201 0.002526 -0.025786 -0.009895 0.004510 4 H -0.000002 0.000119 0.000148 0.000119 -0.000002 5 H -0.000159 0.000255 0.000110 -0.000040 0.000008 6 H 0.000008 -0.000040 0.006121 0.000255 -0.000159 7 H 0.000022 0.000190 -0.001133 0.000190 0.000022 8 O -0.000019 -0.000390 -0.001635 0.009464 0.000158 9 O 0.000158 0.009464 0.000883 -0.000390 -0.000019 10 C 0.001613 0.001503 0.345632 -0.033509 -0.030500 11 H -0.000145 -0.000134 -0.040577 -0.001200 -0.002393 12 C 0.002125 0.000880 -0.025713 0.005132 -0.004798 13 H -0.000003 0.000019 0.003483 -0.000181 0.000493 14 C -0.004798 0.005132 -0.033367 0.000880 0.002125 15 H 0.000493 -0.000181 -0.000176 0.000019 -0.000003 16 C -0.030500 -0.033509 -0.039856 0.001503 0.001613 17 H -0.002393 -0.001200 0.005162 -0.000134 -0.000145 18 C 0.368588 0.362107 0.357693 -0.032808 -0.030335 19 H 0.591212 -0.035696 -0.030335 0.004162 -0.010652 20 H -0.035696 0.587259 -0.032808 -0.009996 0.004162 21 C -0.030335 -0.032808 5.086298 0.362107 0.368588 22 H 0.004162 -0.009996 0.362107 0.587259 -0.035696 23 H -0.010652 0.004162 0.368588 -0.035696 0.591212 Mulliken charges: 1 1 C 0.206321 2 C 0.126691 3 C 0.126691 4 H 0.143705 5 H 0.141223 6 H 0.141223 7 H 0.119484 8 O -0.507641 9 O -0.507641 10 C -0.148797 11 H 0.129800 12 C -0.118214 13 H 0.130734 14 C -0.118214 15 H 0.130734 16 C -0.148797 17 H 0.129800 18 C -0.280859 19 H 0.141595 20 H 0.150713 21 C -0.280859 22 H 0.150713 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469510 2 C 0.267914 3 C 0.267914 8 O -0.507641 9 O -0.507641 10 C -0.018997 12 C 0.012520 14 C 0.012520 16 C -0.018997 18 C 0.011448 21 C 0.011448 APT charges: 1 1 C 0.841435 2 C 0.439913 3 C 0.439913 4 H -0.076003 5 H -0.066556 6 H -0.066556 7 H -0.105723 8 O -0.690655 9 O -0.690655 10 C 0.045597 11 H -0.046242 12 C -0.029105 13 H 0.006838 14 C -0.029105 15 H 0.006838 16 C 0.045597 17 H -0.046242 18 C 0.072401 19 H -0.039032 20 H -0.023013 21 C 0.072401 22 H -0.023013 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659710 2 C 0.373356 3 C 0.373356 8 O -0.690655 9 O -0.690655 10 C -0.000645 12 C -0.022267 14 C -0.022267 16 C -0.000645 18 C 0.010356 21 C 0.010356 Electronic spatial extent (au): = 1323.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5027 XY= 0.0000 XZ= 2.2494 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= 2.2494 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0232 YYY= 0.0000 ZZZ= -2.8508 XYY= -8.7964 XXY= 0.0000 XXZ= 1.5939 XZZ= 5.9710 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7023 YYYY= -446.1390 ZZZZ= -383.2083 XXXY= 0.0000 XXXZ= 18.3440 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0000 XXYY= -234.1633 XXZZ= -209.6007 YYZZ= -135.7997 XXYZ= 0.0000 YYXZ= 4.0964 ZZXY= 0.0000 N-N= 6.768656536815D+02 E-N=-2.518923542368D+03 KE= 4.960157548455D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.569 10.746 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 --- -9.0970 -1.7704 0.0000 0.0003 0.0006 6.7235 Low frequencies --- 109.2821 159.4942 236.6435 Diagonal vibrational polarizability: 12.1008906 3.4681985 9.8009444 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 -- 109.2802 159.4922 236.6428 Red. masses -- 5.2669 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0514 7.8252 4.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 2 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 5 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 6 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 7 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 8 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 9 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 10 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 11 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 13 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 14 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 15 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 16 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 17 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 18 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 19 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 20 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 21 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 22 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 23 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 250.4050 349.9547 366.8572 Red. masses -- 1.8142 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3648 0.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 -0.12 0.00 2 6 0.01 -0.01 0.01 0.07 0.01 -0.03 -0.05 0.18 -0.05 3 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 0.05 0.18 0.05 4 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 -0.31 0.00 5 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 -0.03 0.28 -0.09 6 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 0.03 0.28 0.09 7 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 -0.04 0.00 8 8 -0.04 0.02 0.05 0.07 0.00 0.00 0.21 -0.03 -0.08 9 8 0.04 0.02 -0.05 0.07 0.00 0.00 -0.21 -0.03 0.08 10 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 -0.09 0.03 0.04 11 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 -0.32 0.03 0.02 12 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 -0.03 -0.17 0.01 13 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 -0.08 -0.24 0.02 14 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 0.03 -0.17 -0.01 15 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 0.08 -0.24 -0.02 16 6 0.00 -0.01 0.01 0.03 0.00 -0.07 0.09 0.03 -0.04 17 1 0.01 -0.01 0.02 0.04 0.00 -0.09 0.32 0.03 -0.02 18 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 -0.02 0.05 -0.02 19 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 -0.11 0.07 -0.15 20 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 -0.10 0.02 0.09 21 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 0.02 0.05 0.02 22 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 0.10 0.02 -0.09 23 1 0.39 0.21 0.18 -0.20 0.00 -0.19 0.11 0.07 0.15 7 8 9 A A A Frequencies -- 397.2778 489.1124 584.4456 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9161 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 0.06 0.00 2 6 -0.09 0.09 0.04 0.02 0.00 0.11 -0.09 -0.03 0.00 3 6 0.09 0.09 -0.04 0.02 0.00 0.11 0.09 -0.03 0.00 4 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 -0.04 0.00 5 1 -0.18 0.07 0.06 0.03 0.03 0.10 -0.10 -0.04 0.00 6 1 0.18 0.07 -0.06 0.03 -0.03 0.10 0.10 -0.04 0.00 7 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 0.02 0.00 8 8 0.08 0.09 0.04 0.17 -0.01 -0.04 0.06 0.10 0.05 9 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 -0.06 0.10 -0.05 10 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 0.19 -0.09 0.02 11 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 0.09 -0.10 -0.12 12 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 0.09 -0.13 0.18 13 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 0.13 0.04 0.35 14 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 -0.09 -0.13 -0.18 15 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 -0.13 0.04 -0.35 16 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 -0.19 -0.09 -0.02 17 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 -0.09 -0.10 0.12 18 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 -0.03 0.09 -0.03 19 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 0.14 0.10 0.23 20 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 0.10 0.10 -0.28 21 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 0.03 0.09 0.03 22 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 -0.10 0.10 0.28 23 1 0.02 -0.09 -0.15 0.23 0.03 0.24 -0.14 0.10 -0.23 10 11 12 A A A Frequencies -- 621.1125 638.8541 717.0260 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3720 4.0466 37.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 3 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 4 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 5 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 6 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 7 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 8 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 9 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 10 6 -0.02 0.03 -0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 11 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 12 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 13 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 14 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 15 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 16 6 0.02 0.03 0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 17 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 18 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 19 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 20 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 21 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 22 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 23 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 13 14 15 A A A Frequencies -- 744.0021 793.4616 797.3699 Red. masses -- 9.8965 5.1448 3.9113 Frc consts -- 3.2276 1.9084 1.4652 IR Inten -- 0.2185 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 -0.16 0.00 0.04 0.00 0.05 0.00 0.04 2 6 0.12 -0.17 0.00 -0.02 -0.20 -0.14 0.03 -0.11 -0.18 3 6 0.12 0.17 0.00 0.02 -0.20 0.14 0.03 0.11 -0.18 4 1 -0.16 0.00 0.02 0.00 -0.27 0.00 0.04 0.00 0.00 5 1 0.03 -0.05 -0.05 0.00 -0.16 -0.18 0.17 -0.25 -0.13 6 1 0.03 0.05 -0.05 0.00 -0.16 0.18 0.17 0.25 -0.13 7 1 -0.44 0.00 -0.23 0.00 -0.03 0.00 0.12 0.00 0.05 8 8 0.05 0.48 0.04 0.18 0.15 0.05 0.02 -0.06 0.03 9 8 0.05 -0.48 0.04 -0.18 0.15 -0.05 0.02 0.06 0.03 10 6 -0.04 0.04 0.01 -0.08 -0.11 0.01 -0.08 0.20 -0.02 11 1 -0.16 0.04 0.07 0.22 -0.11 -0.06 -0.20 0.20 -0.04 12 6 -0.03 0.00 0.00 -0.11 0.10 -0.05 0.03 0.01 -0.03 13 1 -0.02 -0.01 -0.04 -0.15 0.03 -0.06 -0.16 -0.15 0.10 14 6 -0.03 0.00 0.00 0.11 0.10 0.05 0.03 -0.01 -0.03 15 1 -0.02 0.01 -0.04 0.15 0.03 0.06 -0.16 0.15 0.10 16 6 -0.04 -0.04 0.01 0.08 -0.11 -0.01 -0.08 -0.20 -0.02 17 1 -0.16 -0.04 0.07 -0.22 -0.11 0.06 -0.20 -0.20 -0.04 18 6 0.00 -0.01 0.03 0.06 0.02 0.02 -0.03 -0.08 0.16 19 1 0.02 0.00 0.06 -0.09 0.05 -0.19 0.08 -0.13 0.28 20 1 0.01 -0.02 0.01 -0.07 0.07 0.31 0.07 0.02 0.06 21 6 0.00 0.01 0.03 -0.06 0.02 -0.02 -0.03 0.08 0.16 22 1 0.01 0.02 0.01 0.07 0.07 -0.31 0.07 -0.02 0.06 23 1 0.02 0.00 0.06 0.09 0.05 0.19 0.08 0.13 0.28 16 17 18 A A A Frequencies -- 832.7679 835.2482 870.3123 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4255 4.5303 7.1570 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 0.03 0.00 0.02 2 6 0.02 0.00 -0.03 -0.06 -0.06 0.09 -0.02 -0.10 -0.06 3 6 0.02 0.00 -0.03 0.06 -0.06 -0.09 -0.02 0.10 -0.06 4 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 5 1 -0.01 -0.08 0.00 -0.15 -0.24 0.17 -0.01 -0.28 0.02 6 1 -0.01 0.08 0.00 0.15 -0.24 -0.17 -0.01 0.28 0.02 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 0.03 8 8 -0.01 0.00 0.00 0.03 0.04 0.03 0.02 -0.02 0.01 9 8 -0.01 0.00 0.00 -0.03 0.04 -0.03 0.02 0.02 0.01 10 6 -0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 -0.02 0.10 11 1 0.00 -0.05 0.07 0.03 0.11 -0.13 -0.19 -0.02 0.38 12 6 0.06 -0.01 0.04 -0.06 -0.03 -0.04 0.03 0.00 -0.03 13 1 0.07 -0.01 0.02 -0.14 -0.20 -0.13 -0.07 0.01 0.19 14 6 0.06 0.01 0.04 0.06 -0.03 0.04 0.03 0.00 -0.03 15 1 0.07 0.01 0.02 0.14 -0.20 0.13 -0.07 -0.01 0.19 16 6 -0.02 0.05 0.02 0.00 0.11 0.03 -0.04 0.02 0.10 17 1 0.00 0.05 0.07 -0.03 0.11 0.13 -0.19 0.02 0.38 18 6 -0.10 0.05 -0.04 -0.02 -0.01 -0.18 0.03 0.13 -0.08 19 1 0.23 -0.28 0.22 0.01 -0.16 -0.23 -0.10 0.31 -0.15 20 1 0.19 0.34 -0.34 -0.01 -0.16 -0.32 -0.11 -0.03 0.05 21 6 -0.10 -0.05 -0.04 0.02 -0.01 0.18 0.03 -0.13 -0.08 22 1 0.19 -0.34 -0.34 0.01 -0.16 0.32 -0.11 0.03 0.05 23 1 0.23 0.28 0.22 -0.01 -0.16 0.23 -0.10 -0.31 -0.15 19 20 21 A A A Frequencies -- 952.4282 962.5386 964.1268 Red. masses -- 2.2589 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9501 0.2370 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 2 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 3 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 4 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 5 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 6 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 7 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 8 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 9 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 10 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 11 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 12 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 13 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 14 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 15 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 16 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 17 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 18 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 19 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 20 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 21 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 22 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 23 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 22 23 24 A A A Frequencies -- 987.5962 999.4952 1025.1743 Red. masses -- 2.7323 4.8961 4.5441 Frc consts -- 1.5701 2.8818 2.8138 IR Inten -- 37.0450 16.5705 10.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 2 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 3 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 4 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 5 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 6 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 7 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 8 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 9 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 10 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 11 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 12 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 13 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 14 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 15 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 16 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 17 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 18 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 19 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 20 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 21 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 22 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 23 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1029.8090 1052.1457 1066.6865 Red. masses -- 2.4748 2.1470 3.1885 Frc consts -- 1.5463 1.4003 2.1376 IR Inten -- 8.0652 1.0816 11.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 2 6 0.05 0.10 -0.01 0.07 0.05 -0.07 0.16 -0.05 0.07 3 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.07 4 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 0.12 0.41 -0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 6 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 7 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 8 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 -0.05 0.07 9 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 -0.05 -0.07 10 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 11 1 -0.04 0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 12 6 0.04 -0.01 0.03 0.00 0.04 0.03 0.04 0.02 -0.02 13 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 0.09 0.17 0.10 14 6 0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 15 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 -0.09 0.17 -0.10 16 6 -0.08 -0.05 -0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 17 1 -0.04 -0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 18 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 19 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 20 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 21 6 0.01 -0.18 0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 22 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 23 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 28 29 30 A A A Frequencies -- 1092.5896 1117.5098 1138.1894 Red. masses -- 2.8447 2.7907 2.1692 Frc consts -- 2.0008 2.0534 1.6557 IR Inten -- 24.3513 12.6089 130.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 2 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 3 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 4 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 5 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 6 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 7 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 8 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 9 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 10 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 11 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 12 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 13 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.27 0.08 14 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 15 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.27 0.08 16 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 17 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 18 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 19 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 20 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 21 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 22 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 23 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 31 32 33 A A A Frequencies -- 1155.0926 1169.3503 1191.2074 Red. masses -- 1.2978 1.0813 2.0015 Frc consts -- 1.0202 0.8711 1.6734 IR Inten -- 26.5735 8.3630 111.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 2 6 -0.02 0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 0.03 3 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 0.03 4 1 0.11 0.00 0.26 -0.04 0.00 -0.09 0.37 0.00 0.62 5 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 6 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 7 1 -0.29 0.00 -0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 8 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 9 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 10 6 -0.01 0.02 0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 11 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 12 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 13 1 0.22 0.43 0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 14 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 15 1 0.22 -0.43 0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 16 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 17 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 18 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 -0.05 -0.04 0.01 0.34 0.25 0.01 0.04 0.04 20 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 21 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 23 1 0.00 0.05 -0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 34 35 36 A A A Frequencies -- 1208.3879 1219.2473 1268.6883 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 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 2 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 5 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 6 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 7 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 8 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 10 6 -0.01 -0.02 0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 11 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 12 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 13 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 14 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 15 1 -0.13 0.21 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 16 6 -0.01 0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 17 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 18 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 19 1 0.01 -0.02 -0.05 0.01 0.01 0.01 -0.04 0.39 0.10 20 1 0.02 0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 21 6 0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 22 1 0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 23 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 37 38 39 A A A Frequencies -- 1289.1729 1303.4473 1326.1231 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0152 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 3 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 5 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 6 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 8 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 9 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 10 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 11 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 12 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 13 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 14 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 15 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 16 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 17 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 18 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 19 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 20 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.23 0.15 21 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 22 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.23 -0.15 23 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1338.2136 1348.1788 1372.8915 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3685 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 -0.01 0.00 0.00 2 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 3 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 4 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 5 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 6 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 7 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 8 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 9 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 10 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 11 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 12 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 13 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 14 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 15 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 16 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 17 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 18 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 19 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 20 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 21 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 22 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 23 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 43 44 45 A A A Frequencies -- 1379.6268 1394.4752 1397.2918 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2764 0.2828 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 3 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 4 1 0.02 0.00 0.03 0.00 0.20 0.00 0.02 0.00 0.04 5 1 0.57 -0.06 0.04 0.51 0.13 -0.05 0.42 0.14 -0.09 6 1 0.57 0.06 0.04 -0.51 0.13 0.05 0.42 -0.14 -0.09 7 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 8 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 9 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 10 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 0.01 0.00 0.08 11 1 -0.03 -0.03 0.21 0.12 0.00 0.19 0.08 -0.01 -0.43 12 6 0.00 -0.01 0.00 0.07 0.03 0.04 -0.01 -0.01 -0.01 13 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 -0.02 -0.02 0.00 14 6 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 15 1 0.00 0.02 0.00 0.10 -0.26 0.05 -0.02 0.02 0.00 16 6 0.02 0.03 -0.02 0.07 -0.01 0.06 0.01 0.00 0.08 17 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 0.08 0.01 -0.43 18 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 19 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 20 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 21 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 22 1 0.01 -0.13 0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 23 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 46 47 48 A A A Frequencies -- 1410.5457 1458.1094 1523.1322 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7549 1.5991 1.4687 IR Inten -- 0.5757 9.2595 1.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 3 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 5 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 6 1 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 8 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 10 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 11 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 12 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.20 0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 14 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 16 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 17 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 18 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 19 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 20 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 21 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 22 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 23 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 49 50 51 A A A Frequencies -- 1540.9185 1590.6016 1688.6092 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4805 4.9344 1.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 4 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 6 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 7 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 17 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 18 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 19 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 0.04 0.00 0.05 20 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 21 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 22 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 23 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 0.04 0.00 0.05 52 53 54 A A A Frequencies -- 2982.3681 3066.3932 3068.1888 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6071 5.8763 6.0785 IR Inten -- 101.8315 16.5074 90.0937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 5 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 6 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 7 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 20 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 3073.4795 3076.0753 3087.0823 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7489 33.6925 75.0530 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 0.01 0.00 0.00 2 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 3 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 5 1 0.01 0.26 0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 6 1 -0.01 0.26 -0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 11 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 18 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 19 1 -0.06 -0.03 0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 20 1 0.06 -0.02 0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 21 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 22 1 -0.06 -0.02 -0.03 0.40 0.16 0.19 0.07 0.03 0.04 23 1 0.06 -0.03 -0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 58 59 60 A A A Frequencies -- 3095.8760 3099.6195 3100.3862 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2302 0.1993 5.4599 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 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 5 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 6 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 16 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 17 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 18 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 19 1 0.05 0.02 -0.03 0.37 0.17 -0.26 -0.09 -0.04 0.06 20 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 21 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 22 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 23 1 -0.05 0.02 0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 61 62 63 A A A Frequencies -- 3119.0340 3183.2207 3205.5113 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4658 8.3750 31.6071 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 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 13 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 14 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 15 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 18 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.17 0.26 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.202771528.159561667.70348 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) 125.67717 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.47 340.48 360.28 503.51 (Kelvin) 527.82 571.59 703.72 840.89 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.33 1384.88 1387.16 1420.93 1438.05 1475.00 1481.66 1513.80 1534.72 1571.99 1607.85 1637.60 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 2097.89 2191.44 2217.04 2288.52 2429.53 4290.96 4411.85 4414.43 4422.05 4425.78 4441.62 4454.27 4459.66 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= 0.167557 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 130.726 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 2.556 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 0.849327D-77 -77.070925 -177.462363 Total V=0 0.112452D+16 15.050969 34.656136 Vib (Bot) 0.212843D-90 -90.671940 -208.779857 Vib (Bot) 1 0.187447D+01 0.272880 0.628329 Vib (Bot) 2 0.126776D+01 0.103035 0.237248 Vib (Bot) 3 0.829854D+00 -0.080998 -0.186505 Vib (Bot) 4 0.779275D+00 -0.108309 -0.249392 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497329D+00 -0.303357 -0.698504 Vib (Bot) 7 0.449536D+00 -0.347235 -0.799539 Vib (Bot) 8 0.339256D+00 -0.469472 -1.081000 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348738 Vib (V=0) 0.281808D+02 1.449954 3.338642 Vib (V=0) 1 0.244001D+01 0.387392 0.892004 Vib (V=0) 2 0.186279D+01 0.270165 0.622077 Vib (V=0) 3 0.146884D+01 0.166976 0.384475 Vib (V=0) 4 0.142589D+01 0.154085 0.354795 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 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227607 -0.000000010 0.000214368 2 6 -0.000049976 0.000086936 -0.000018366 3 6 -0.000049971 -0.000086937 -0.000018368 4 1 0.000095069 0.000000002 -0.000026997 5 1 -0.000019319 -0.000013572 0.000027911 6 1 -0.000019321 0.000013573 0.000027910 7 1 0.000058519 0.000000001 -0.000118291 8 8 0.000067911 -0.000088699 -0.000086965 9 8 0.000067914 0.000088707 -0.000086971 10 6 0.000070165 0.000033049 -0.000027426 11 1 0.000000006 0.000012999 0.000003778 12 6 -0.000068000 -0.000045805 0.000039169 13 1 -0.000000898 -0.000009089 -0.000004492 14 6 -0.000068007 0.000045803 0.000039171 15 1 -0.000000896 0.000009090 -0.000004492 16 6 0.000070170 -0.000033049 -0.000027426 17 1 0.000000006 -0.000012999 0.000003778 18 6 0.000003735 -0.000059504 0.000021756 19 1 -0.000009952 0.000010697 0.000020530 20 1 0.000043334 0.000009003 -0.000010430 21 6 0.000003736 0.000059503 0.000021755 22 1 0.000043335 -0.000009003 -0.000010431 23 1 -0.000009953 -0.000010696 0.000020530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227607 RMS 0.000058057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110982 RMS 0.000024829 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 0.00385 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 0.08247 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 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30008 0.31824 0.32070 Eigenvalues --- 0.33358 0.33478 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= 72.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057165 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R2 2.08390 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R3 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R6 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R7 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R13 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R14 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R15 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R16 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R17 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R18 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R19 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R20 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R23 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R24 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R25 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 A1 1.90872 0.00006 0.00000 0.00087 0.00087 1.90958 A2 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A3 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A4 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A5 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A6 1.89055 0.00000 0.00000 -0.00028 -0.00028 1.89027 A7 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A9 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A10 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A11 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98782 0.00001 0.00000 0.00044 0.00044 1.98826 A13 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A15 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A16 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A17 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A18 1.98782 0.00001 0.00000 0.00044 0.00044 1.98826 A19 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A20 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A21 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A22 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A23 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A24 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A25 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A26 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A27 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A30 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A32 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A33 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A34 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A35 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A36 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A37 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A38 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A41 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A42 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A43 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A44 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A47 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A48 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A49 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A50 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 D1 2.40306 -0.00002 0.00000 0.00198 0.00198 2.40504 D2 -1.78148 0.00004 0.00000 0.00286 0.00286 -1.77862 D3 0.33327 0.00000 0.00000 0.00244 0.00244 0.33571 D4 -2.40306 0.00002 0.00000 -0.00198 -0.00198 -2.40504 D5 1.78148 -0.00004 0.00000 -0.00286 -0.00286 1.77862 D6 -0.33327 0.00000 0.00000 -0.00244 -0.00244 -0.33571 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02125 0.00001 0.00000 0.00028 0.00028 -2.02097 D9 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D10 2.02125 -0.00001 0.00000 -0.00028 -0.00028 2.02097 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.14028 -0.00001 0.00000 -0.00044 -0.00044 -2.14072 D13 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D14 2.14028 0.00001 0.00000 0.00044 0.00044 2.14072 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.19955 0.00000 0.00000 0.00146 0.00146 0.20101 D17 2.27780 0.00000 0.00000 0.00131 0.00131 2.27912 D18 -1.89057 0.00001 0.00000 0.00140 0.00140 -1.88918 D19 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D20 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D21 -1.05300 0.00001 0.00000 0.00010 0.00010 -1.05290 D22 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D23 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D24 3.08301 0.00001 0.00000 0.00026 0.00026 3.08327 D25 3.01927 0.00002 0.00000 0.00031 0.00031 3.01958 D26 -1.12871 0.00001 0.00000 0.00025 0.00024 -1.12847 D27 0.99108 0.00002 0.00000 0.00026 0.00026 0.99134 D28 -0.19955 0.00000 0.00000 -0.00146 -0.00146 -0.20101 D29 -2.27780 0.00000 0.00000 -0.00131 -0.00131 -2.27912 D30 1.89057 -0.00001 0.00000 -0.00140 -0.00140 1.88918 D31 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D32 -0.97519 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D33 1.05300 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D34 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D35 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D36 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D37 1.12871 -0.00001 0.00000 -0.00025 -0.00024 1.12847 D38 -3.01927 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D39 -0.99108 -0.00002 0.00000 -0.00026 -0.00026 -0.99134 D40 -2.12768 0.00002 0.00000 0.00044 0.00044 -2.12724 D41 1.02902 0.00002 0.00000 0.00025 0.00025 1.02928 D42 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D43 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D44 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D45 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D46 -1.05259 -0.00001 0.00000 0.00002 0.00002 -1.05257 D47 1.07836 0.00001 0.00000 0.00025 0.00025 1.07862 D48 3.11001 -0.00001 0.00000 -0.00013 -0.00013 3.10988 D49 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D50 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D51 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D52 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D53 3.08728 0.00001 0.00000 0.00026 0.00026 3.08754 D54 -1.16426 0.00000 0.00000 -0.00012 -0.00012 -1.16438 D55 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12610 0.00000 0.00000 -0.00019 -0.00019 -3.12629 D59 -1.02902 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D60 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D61 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D62 2.12768 -0.00002 0.00000 -0.00044 -0.00044 2.12724 D63 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D64 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D65 -3.11001 0.00001 0.00000 0.00013 0.00013 -3.10988 D66 -1.07836 -0.00001 0.00000 -0.00025 -0.00025 -1.07862 D67 1.05259 0.00001 0.00000 -0.00002 -0.00002 1.05257 D68 1.16426 0.00000 0.00000 0.00012 0.00012 1.16438 D69 -3.08728 -0.00001 0.00000 -0.00026 -0.00026 -3.08754 D70 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D71 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D72 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D73 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10574 0.00000 0.00000 -0.00006 -0.00006 -2.10580 D76 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D77 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D78 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10574 0.00000 0.00000 0.00006 0.00006 2.10580 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 Item Value Threshold Converged? 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INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 10 minutes 12.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 16:17:57 2017.