Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4672. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb 3ylp.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41765 -0.77872 -0.85068 H 0.45573 -1.23098 -1.86016 C 0.41768 0.77876 -0.85067 H 0.45579 1.23106 -1.86012 C 2.29462 -0.00004 0.33657 O 1.67542 1.15773 -0.2514 O 1.67539 -1.15775 -0.25145 H 3.34968 -0.00003 0.02744 H 2.11875 -0.00005 1.4215 C -0.793 1.30238 -0.02952 H -0.81857 2.40916 -0.04058 C -2.02126 0.67103 -0.65909 H -2.80154 1.30836 -1.04305 C -2.02129 -0.67101 -0.65909 H -2.80161 -1.30832 -1.04296 C -0.793 -1.30237 -0.02954 H -0.81852 -2.40915 -0.04066 C -0.69369 -0.77209 1.42428 H 0.22488 -1.16689 1.89428 H -1.54049 -1.15919 2.01678 C -0.69361 0.77207 1.42428 H 0.22507 1.16676 1.89417 H -1.54028 1.15927 2.0169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1068 estimate D2E/DX2 ! ! R2 R(1,3) 1.5575 estimate D2E/DX2 ! ! R3 R(1,7) 1.4438 estimate D2E/DX2 ! ! R4 R(1,16) 1.5538 estimate D2E/DX2 ! ! R5 R(3,4) 1.1068 estimate D2E/DX2 ! ! R6 R(3,6) 1.4438 estimate D2E/DX2 ! ! R7 R(3,10) 1.5538 estimate D2E/DX2 ! ! R8 R(5,6) 1.4386 estimate D2E/DX2 ! ! R9 R(5,7) 1.4386 estimate D2E/DX2 ! ! R10 R(5,8) 1.0994 estimate D2E/DX2 ! ! R11 R(5,9) 1.0991 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) 1.1048 estimate D2E/DX2 ! ! R22 R(18,20) 1.1036 estimate D2E/DX2 ! ! R23 R(18,21) 1.5442 estimate D2E/DX2 ! ! R24 R(21,22) 1.1048 estimate D2E/DX2 ! ! R25 R(21,23) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.1188 estimate D2E/DX2 ! ! A2 A(2,1,7) 103.963 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.7835 estimate D2E/DX2 ! ! A4 A(3,1,7) 105.2182 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.696 estimate D2E/DX2 ! ! A6 A(7,1,16) 111.7735 estimate D2E/DX2 ! ! A7 A(1,3,4) 114.1195 estimate D2E/DX2 ! ! A8 A(1,3,6) 105.2182 estimate D2E/DX2 ! ! A9 A(1,3,10) 109.6938 estimate D2E/DX2 ! ! A10 A(4,3,6) 103.9628 estimate D2E/DX2 ! ! A11 A(4,3,10) 111.7843 estimate D2E/DX2 ! ! A12 A(6,3,10) 111.7746 estimate D2E/DX2 ! ! A13 A(6,5,7) 107.1774 estimate D2E/DX2 ! ! A14 A(6,5,8) 107.3459 estimate D2E/DX2 ! ! A15 A(6,5,9) 109.5471 estimate D2E/DX2 ! ! A16 A(7,5,8) 107.3466 estimate D2E/DX2 ! ! A17 A(7,5,9) 109.5478 estimate D2E/DX2 ! ! A18 A(8,5,9) 115.538 estimate D2E/DX2 ! ! A19 A(3,6,5) 109.4721 estimate D2E/DX2 ! ! A20 A(1,7,5) 109.472 estimate D2E/DX2 ! ! A21 A(3,10,11) 110.4635 estimate D2E/DX2 ! ! A22 A(3,10,12) 105.7337 estimate D2E/DX2 ! ! A23 A(3,10,21) 109.2855 estimate D2E/DX2 ! ! A24 A(11,10,12) 113.1419 estimate D2E/DX2 ! ! A25 A(11,10,21) 110.654 estimate D2E/DX2 ! ! A26 A(12,10,21) 107.3671 estimate D2E/DX2 ! ! A27 A(10,12,13) 119.1763 estimate D2E/DX2 ! ! A28 A(10,12,14) 114.5815 estimate D2E/DX2 ! ! A29 A(13,12,14) 126.2358 estimate D2E/DX2 ! ! A30 A(12,14,15) 126.2364 estimate D2E/DX2 ! ! A31 A(12,14,16) 114.5803 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.1768 estimate D2E/DX2 ! ! A33 A(1,16,14) 105.7334 estimate D2E/DX2 ! ! A34 A(1,16,17) 110.4605 estimate D2E/DX2 ! ! A35 A(1,16,18) 109.2883 estimate D2E/DX2 ! ! A36 A(14,16,17) 113.1433 estimate D2E/DX2 ! ! A37 A(14,16,18) 107.3645 estimate D2E/DX2 ! ! A38 A(17,16,18) 110.6556 estimate D2E/DX2 ! ! A39 A(16,18,19) 109.2621 estimate D2E/DX2 ! ! A40 A(16,18,20) 109.5265 estimate D2E/DX2 ! ! A41 A(16,18,21) 109.9969 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.5127 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.9356 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.5357 estimate D2E/DX2 ! ! A45 A(10,21,18) 109.9975 estimate D2E/DX2 ! ! A46 A(10,21,22) 109.26 estimate D2E/DX2 ! ! A47 A(10,21,23) 109.5281 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.9347 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.5373 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.5118 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0012 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -113.3157 estimate D2E/DX2 ! ! D3 D(2,1,3,10) 126.3071 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 113.3133 estimate D2E/DX2 ! ! D5 D(7,1,3,6) -0.0013 estimate D2E/DX2 ! ! D6 D(7,1,3,10) -120.3784 estimate D2E/DX2 ! ! D7 D(16,1,3,4) -126.3097 estimate D2E/DX2 ! ! D8 D(16,1,3,6) 120.3757 estimate D2E/DX2 ! ! D9 D(16,1,3,10) -0.0014 estimate D2E/DX2 ! ! D10 D(2,1,7,5) 131.5118 estimate D2E/DX2 ! ! D11 D(3,1,7,5) 11.2459 estimate D2E/DX2 ! ! D12 D(16,1,7,5) -107.7516 estimate D2E/DX2 ! ! D13 D(2,1,16,14) -71.6682 estimate D2E/DX2 ! ! D14 D(2,1,16,17) 51.079 estimate D2E/DX2 ! ! D15 D(2,1,16,18) 173.0483 estimate D2E/DX2 ! ! D16 D(3,1,16,14) 55.9545 estimate D2E/DX2 ! ! D17 D(3,1,16,17) 178.7016 estimate D2E/DX2 ! ! D18 D(3,1,16,18) -59.3291 estimate D2E/DX2 ! ! D19 D(7,1,16,14) 172.2635 estimate D2E/DX2 ! ! D20 D(7,1,16,17) -64.9893 estimate D2E/DX2 ! ! D21 D(7,1,16,18) 56.98 estimate D2E/DX2 ! ! D22 D(1,3,6,5) -11.2436 estimate D2E/DX2 ! ! D23 D(4,3,6,5) -131.5103 estimate D2E/DX2 ! ! D24 D(10,3,6,5) 107.7517 estimate D2E/DX2 ! ! D25 D(1,3,10,11) -178.7002 estimate D2E/DX2 ! ! D26 D(1,3,10,12) -55.9528 estimate D2E/DX2 ! ! D27 D(1,3,10,21) 59.3325 estimate D2E/DX2 ! ! D28 D(4,3,10,11) -51.0778 estimate D2E/DX2 ! ! D29 D(4,3,10,12) 71.6696 estimate D2E/DX2 ! ! D30 D(4,3,10,21) -173.0451 estimate D2E/DX2 ! ! D31 D(6,3,10,11) 64.9915 estimate D2E/DX2 ! ! D32 D(6,3,10,12) -172.2611 estimate D2E/DX2 ! ! D33 D(6,3,10,21) -56.9759 estimate D2E/DX2 ! ! D34 D(7,5,6,3) 18.481 estimate D2E/DX2 ! ! D35 D(8,5,6,3) 133.5363 estimate D2E/DX2 ! ! D36 D(9,5,6,3) -100.2948 estimate D2E/DX2 ! ! D37 D(6,5,7,1) -18.4819 estimate D2E/DX2 ! ! D38 D(8,5,7,1) -133.5367 estimate D2E/DX2 ! ! D39 D(9,5,7,1) 100.2935 estimate D2E/DX2 ! ! D40 D(3,10,12,13) -121.7886 estimate D2E/DX2 ! ! D41 D(3,10,12,14) 59.0783 estimate D2E/DX2 ! ! D42 D(11,10,12,13) -0.7636 estimate D2E/DX2 ! ! D43 D(11,10,12,14) -179.8967 estimate D2E/DX2 ! ! D44 D(21,10,12,13) 121.6197 estimate D2E/DX2 ! ! D45 D(21,10,12,14) -57.5134 estimate D2E/DX2 ! ! D46 D(3,10,21,18) -59.5197 estimate D2E/DX2 ! ! D47 D(3,10,21,22) 62.4809 estimate D2E/DX2 ! ! D48 D(3,10,21,23) 178.7997 estimate D2E/DX2 ! ! D49 D(11,10,21,18) 178.6277 estimate D2E/DX2 ! ! D50 D(11,10,21,22) -59.3717 estimate D2E/DX2 ! ! D51 D(11,10,21,23) 56.9471 estimate D2E/DX2 ! ! D52 D(12,10,21,18) 54.7131 estimate D2E/DX2 ! ! D53 D(12,10,21,22) 176.7137 estimate D2E/DX2 ! ! D54 D(12,10,21,23) -66.9676 estimate D2E/DX2 ! ! D55 D(10,12,14,15) 179.0567 estimate D2E/DX2 ! ! D56 D(10,12,14,16) -0.0019 estimate D2E/DX2 ! ! D57 D(13,12,14,15) -0.0049 estimate D2E/DX2 ! ! D58 D(13,12,14,16) -179.0635 estimate D2E/DX2 ! ! D59 D(12,14,16,1) -59.0752 estimate D2E/DX2 ! ! D60 D(12,14,16,17) 179.9029 estimate D2E/DX2 ! ! D61 D(12,14,16,18) 57.5185 estimate D2E/DX2 ! ! D62 D(15,14,16,1) 121.7944 estimate D2E/DX2 ! ! D63 D(15,14,16,17) 0.7726 estimate D2E/DX2 ! ! D64 D(15,14,16,18) -121.6119 estimate D2E/DX2 ! ! D65 D(1,16,18,19) -62.4915 estimate D2E/DX2 ! ! D66 D(1,16,18,20) -178.8115 estimate D2E/DX2 ! ! D67 D(1,16,18,21) 59.5112 estimate D2E/DX2 ! ! D68 D(14,16,18,19) -176.724 estimate D2E/DX2 ! ! D69 D(14,16,18,20) 66.9559 estimate D2E/DX2 ! ! D70 D(14,16,18,21) -54.7213 estimate D2E/DX2 ! ! D71 D(17,16,18,19) 59.3602 estimate D2E/DX2 ! ! D72 D(17,16,18,20) -56.9598 estimate D2E/DX2 ! ! D73 D(17,16,18,21) -178.637 estimate D2E/DX2 ! ! D74 D(16,18,21,10) 0.0049 estimate D2E/DX2 ! ! D75 D(16,18,21,22) -120.9957 estimate D2E/DX2 ! ! D76 D(16,18,21,23) 121.0822 estimate D2E/DX2 ! ! D77 D(19,18,21,10) 121.0084 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 0.0078 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.9143 estimate D2E/DX2 ! ! D80 D(20,18,21,10) -121.069 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.9304 estimate D2E/DX2 ! ! D82 D(20,18,21,23) 0.0083 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 0.417654 -0.778716 -0.850684 2 1 0 0.455728 -1.230981 -1.860158 3 6 0 0.417683 0.778760 -0.850665 4 1 0 0.455794 1.231059 -1.860118 5 6 0 2.294620 -0.000036 0.336567 6 8 0 1.675418 1.157727 -0.251396 7 8 0 1.675392 -1.157746 -0.251451 8 1 0 3.349683 -0.000034 0.027440 9 1 0 2.118749 -0.000053 1.421498 10 6 0 -0.792998 1.302382 -0.029521 11 1 0 -0.818568 2.409163 -0.040581 12 6 0 -2.021263 0.671030 -0.659092 13 1 0 -2.801544 1.308357 -1.043050 14 6 0 -2.021286 -0.671006 -0.659085 15 1 0 -2.801612 -1.308317 -1.042965 16 6 0 -0.793002 -1.302367 -0.029539 17 1 0 -0.818515 -2.409150 -0.040662 18 6 0 -0.693690 -0.772087 1.424279 19 1 0 0.224877 -1.166890 1.894275 20 1 0 -1.540492 -1.159187 2.016777 21 6 0 -0.693614 0.772066 1.424284 22 1 0 0.225072 1.166764 1.894166 23 1 0 -1.540275 1.159271 2.016896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106811 0.000000 3 C 1.557476 2.249352 0.000000 4 H 2.249357 2.462040 1.106807 0.000000 5 C 2.353489 3.118068 2.353494 3.118060 0.000000 6 O 2.385567 3.127569 1.443827 2.020111 1.438585 7 O 1.443831 2.020119 2.385570 3.127558 1.438576 8 H 3.158202 3.667865 3.158198 3.667841 1.099417 9 H 2.943272 3.879444 2.943280 3.879441 1.099093 10 C 2.543807 3.365780 1.553772 2.217127 3.371008 11 H 3.513842 4.264427 2.200629 2.514487 3.954544 12 C 2.843728 3.345996 2.448829 2.809254 4.479789 13 H 3.841369 4.210193 3.268166 3.359141 5.439313 14 C 2.448824 2.809225 2.843782 3.346081 4.479796 15 H 3.268199 3.359174 3.841449 4.210328 5.439328 16 C 1.553762 2.217113 2.543835 3.365822 3.370980 17 H 2.200583 2.514427 3.513838 4.264435 3.954458 18 C 2.531914 3.509882 2.969115 4.015118 3.272488 19 H 2.778964 3.762070 3.370078 4.460824 2.841098 20 H 3.493054 4.361270 3.976470 4.972801 4.344516 21 C 2.969061 4.015065 2.531880 3.509859 3.272432 22 H 3.369893 4.460643 2.778802 3.761916 2.840874 23 H 3.976468 4.972814 3.493035 4.361271 4.344412 6 7 8 9 10 6 O 0.000000 7 O 2.315473 0.000000 8 H 2.054586 2.054587 0.000000 9 H 2.082203 2.082205 1.859730 0.000000 10 C 2.482586 3.492053 4.342964 3.504292 0.000000 11 H 2.798303 4.357424 4.814891 4.070605 1.107132 12 C 3.750805 4.144376 5.456071 4.681763 1.517761 13 H 4.548911 5.172161 6.379297 5.656431 2.249785 14 C 4.144405 3.750801 5.456082 4.681762 2.408174 15 H 5.172210 4.548926 6.379326 5.656420 3.446353 16 C 3.492045 2.482565 4.342943 3.504258 2.604749 17 H 4.357376 2.798217 4.814806 4.070526 3.711636 18 C 3.484931 2.927346 4.346963 2.916480 2.535117 19 H 3.480204 2.590023 3.822439 2.274154 3.291560 20 H 4.566703 3.935323 5.405082 3.884327 3.287158 21 C 2.927277 3.484889 4.346903 2.916430 1.550697 22 H 2.589792 3.480007 3.822208 2.273959 2.180695 23 H 3.935204 4.566671 5.404962 3.884197 2.183283 11 12 13 14 15 11 H 0.000000 12 C 2.202303 0.000000 13 H 2.479700 1.078169 0.000000 14 C 3.364003 1.342036 2.161969 0.000000 15 H 4.330923 2.161971 2.616674 1.078164 0.000000 16 C 3.711634 2.408165 3.446350 1.517770 2.249796 17 H 4.818313 3.364011 4.330940 2.202328 2.479742 18 C 3.504534 2.861026 3.854738 2.472475 3.289099 19 H 4.197690 3.865589 4.890189 3.436684 4.219836 20 H 4.181748 3.277363 4.128143 2.762195 3.312806 21 C 2.200348 2.472512 3.289181 2.861048 3.854733 22 H 2.525071 3.436699 4.219916 3.865568 4.890151 23 H 2.513226 2.762361 3.313049 3.277523 4.128282 16 17 18 19 20 16 C 0.000000 17 H 1.107133 0.000000 18 C 1.550692 2.200366 0.000000 19 H 2.180709 2.525046 1.104776 0.000000 20 H 2.183266 2.513307 1.103619 1.769631 0.000000 21 C 2.535104 3.504540 1.544153 2.196376 2.190431 22 H 3.291462 4.197594 2.196374 2.333654 2.922721 23 H 3.287244 4.181879 2.190444 2.922640 2.318458 21 22 23 21 C 0.000000 22 H 1.104789 0.000000 23 H 1.103608 1.769624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417654 -0.778716 -0.850684 2 1 0 0.455728 -1.230981 -1.860158 3 6 0 0.417683 0.778760 -0.850665 4 1 0 0.455794 1.231059 -1.860118 5 6 0 2.294620 -0.000036 0.336567 6 8 0 1.675418 1.157727 -0.251396 7 8 0 1.675392 -1.157746 -0.251451 8 1 0 3.349683 -0.000034 0.027440 9 1 0 2.118749 -0.000053 1.421498 10 6 0 -0.792998 1.302382 -0.029521 11 1 0 -0.818568 2.409163 -0.040581 12 6 0 -2.021263 0.671030 -0.659092 13 1 0 -2.801544 1.308357 -1.043050 14 6 0 -2.021286 -0.671006 -0.659085 15 1 0 -2.801612 -1.308317 -1.042965 16 6 0 -0.793002 -1.302367 -0.029539 17 1 0 -0.818515 -2.409150 -0.040662 18 6 0 -0.693690 -0.772087 1.424279 19 1 0 0.224877 -1.166890 1.894275 20 1 0 -1.540492 -1.159187 2.016777 21 6 0 -0.693614 0.772066 1.424284 22 1 0 0.225072 1.166764 1.894166 23 1 0 -1.540275 1.159271 2.016896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948652 1.1848525 1.0821518 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 675.1336505069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580170367 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98003 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43072 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35265 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13057 0.13836 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21293 0.22474 0.22574 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31422 0.34448 0.39522 Alpha virt. eigenvalues -- 0.42256 0.48622 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55662 0.56264 0.59281 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63955 0.64069 0.66155 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71288 0.76819 Alpha virt. eigenvalues -- 0.79118 0.80528 0.80980 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91346 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94215 0.96162 1.03117 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10331 1.11335 1.16169 1.17369 Alpha virt. eigenvalues -- 1.20409 1.22200 1.25958 1.30554 1.33186 Alpha virt. eigenvalues -- 1.37719 1.39369 1.49003 1.49424 1.53745 Alpha virt. eigenvalues -- 1.58191 1.58973 1.63597 1.64048 1.67747 Alpha virt. eigenvalues -- 1.69806 1.71821 1.73122 1.76149 1.77605 Alpha virt. eigenvalues -- 1.79275 1.82329 1.82693 1.86579 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93219 1.96644 1.99087 2.00903 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05058 2.07262 2.10160 Alpha virt. eigenvalues -- 2.11852 2.12478 2.18820 2.19879 2.20265 Alpha virt. eigenvalues -- 2.23605 2.25155 2.30638 2.35098 2.37164 Alpha virt. eigenvalues -- 2.38500 2.40623 2.42823 2.43780 2.44718 Alpha virt. eigenvalues -- 2.47301 2.53456 2.57485 2.60869 2.66168 Alpha virt. eigenvalues -- 2.66689 2.69713 2.69736 2.73109 2.77435 Alpha virt. eigenvalues -- 2.78649 2.82346 2.87192 2.89517 2.91330 Alpha virt. eigenvalues -- 2.99830 3.15194 3.99735 4.17101 4.18452 Alpha virt. eigenvalues -- 4.26442 4.28147 4.41679 4.42832 4.55715 Alpha virt. eigenvalues -- 4.56499 4.70943 5.02845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901078 0.374896 0.326142 -0.034076 -0.053682 -0.031250 2 H 0.374896 0.607839 -0.034076 -0.005357 0.005783 0.002536 3 C 0.326142 -0.034076 4.901066 0.374898 -0.053682 0.219247 4 H -0.034076 -0.005357 0.374898 0.607839 0.005783 -0.044323 5 C -0.053682 0.005783 -0.053682 0.005783 4.661002 0.254741 6 O -0.031250 0.002536 0.219247 -0.044323 0.254741 8.286405 7 O 0.219243 -0.044321 -0.031249 0.002536 0.254744 -0.046055 8 H 0.002740 0.000197 0.002740 0.000197 0.371800 -0.034344 9 H 0.002395 -0.000563 0.002395 -0.000563 0.347647 -0.052599 10 C -0.046620 0.003153 0.344428 -0.057186 0.000731 -0.046722 11 H 0.005106 -0.000130 -0.035562 -0.004830 -0.000360 0.000921 12 C -0.016835 0.001161 -0.036272 0.001913 -0.000136 0.002648 13 H -0.000007 0.000006 0.002529 0.000257 0.000001 -0.000059 14 C -0.036269 0.001913 -0.016832 0.001161 -0.000136 0.000858 15 H 0.002529 0.000257 -0.000007 0.000006 0.000001 0.000003 16 C 0.344434 -0.057185 -0.046620 0.003153 0.000731 -0.001102 17 H -0.035566 -0.004831 0.005106 -0.000130 -0.000360 -0.000068 18 C -0.025011 0.005564 -0.024029 0.000034 0.000533 0.000940 19 H -0.010010 0.000240 0.002702 -0.000033 -0.000875 -0.000406 20 H 0.004390 -0.000132 0.000180 0.000008 0.000028 -0.000019 21 C -0.024032 0.000034 -0.025010 0.005564 0.000532 -0.002137 22 H 0.002703 -0.000033 -0.010014 0.000240 -0.000876 0.010287 23 H 0.000180 0.000008 0.004390 -0.000132 0.000028 0.000184 7 8 9 10 11 12 1 C 0.219243 0.002740 0.002395 -0.046620 0.005106 -0.016835 2 H -0.044321 0.000197 -0.000563 0.003153 -0.000130 0.001161 3 C -0.031249 0.002740 0.002395 0.344428 -0.035562 -0.036272 4 H 0.002536 0.000197 -0.000563 -0.057186 -0.004830 0.001913 5 C 0.254744 0.371800 0.347647 0.000731 -0.000360 -0.000136 6 O -0.046055 -0.034344 -0.052599 -0.046722 0.000921 0.002648 7 O 8.286403 -0.034345 -0.052598 -0.001102 -0.000068 0.000858 8 H -0.034345 0.604551 -0.062507 -0.000398 -0.000002 0.000015 9 H -0.052598 -0.062507 0.684256 0.002595 0.000075 -0.000114 10 C -0.001102 -0.000398 0.002595 5.068177 0.369555 0.343007 11 H -0.000068 -0.000002 0.000075 0.369555 0.608520 -0.033904 12 C 0.000858 0.000015 -0.000114 0.343007 -0.033904 4.984010 13 H 0.000003 0.000000 0.000001 -0.044066 -0.006161 0.367389 14 C 0.002648 0.000015 -0.000114 -0.049404 0.006466 0.652715 15 H -0.000059 0.000000 0.000001 0.005331 -0.000115 -0.047090 16 C -0.046724 -0.000398 0.002595 0.008561 -0.000038 -0.049408 17 H 0.000921 -0.000002 0.000075 -0.000038 0.000001 0.006466 18 C -0.002133 0.000144 -0.001000 -0.039869 0.005118 -0.034148 19 H 0.010282 0.000142 0.000133 0.001514 -0.000133 0.000925 20 H 0.000184 -0.000002 0.000003 0.001718 -0.000147 0.002036 21 C 0.000940 0.000144 -0.001000 0.345124 -0.040295 -0.027280 22 H -0.000406 0.000142 0.000132 -0.033159 -0.001191 0.005231 23 H -0.000018 -0.000002 0.000003 -0.030131 -0.002431 -0.004725 13 14 15 16 17 18 1 C -0.000007 -0.036269 0.002529 0.344434 -0.035566 -0.025011 2 H 0.000006 0.001913 0.000257 -0.057185 -0.004831 0.005564 3 C 0.002529 -0.016832 -0.000007 -0.046620 0.005106 -0.024029 4 H 0.000257 0.001161 0.000006 0.003153 -0.000130 0.000034 5 C 0.000001 -0.000136 0.000001 0.000731 -0.000360 0.000533 6 O -0.000059 0.000858 0.000003 -0.001102 -0.000068 0.000940 7 O 0.000003 0.002648 -0.000059 -0.046724 0.000921 -0.002133 8 H 0.000000 0.000015 0.000000 -0.000398 -0.000002 0.000144 9 H 0.000001 -0.000114 0.000001 0.002595 0.000075 -0.001000 10 C -0.044066 -0.049404 0.005331 0.008561 -0.000038 -0.039869 11 H -0.006161 0.006466 -0.000115 -0.000038 0.000001 0.005118 12 C 0.367389 0.652715 -0.047090 -0.049408 0.006466 -0.034148 13 H 0.592855 -0.047090 -0.006086 0.005331 -0.000115 -0.000178 14 C -0.047090 4.984017 0.367389 0.343001 -0.033902 -0.027284 15 H -0.006086 0.367389 0.592852 -0.044065 -0.006160 0.003723 16 C 0.005331 0.343001 -0.044065 5.068174 0.369554 0.345126 17 H -0.000115 -0.033902 -0.006160 0.369554 0.608517 -0.040292 18 C -0.000178 -0.027284 0.003723 0.345126 -0.040292 5.092603 19 H 0.000021 0.005232 -0.000204 -0.033156 -0.001193 0.360279 20 H -0.000009 -0.004727 0.000542 -0.030134 -0.002430 0.368141 21 C 0.003723 -0.034152 -0.000178 -0.039867 0.005117 0.356036 22 H -0.000204 0.000925 0.000021 0.001512 -0.000133 -0.034274 23 H 0.000541 0.002036 -0.000009 0.001719 -0.000147 -0.031221 19 20 21 22 23 1 C -0.010010 0.004390 -0.024032 0.002703 0.000180 2 H 0.000240 -0.000132 0.000034 -0.000033 0.000008 3 C 0.002702 0.000180 -0.025010 -0.010014 0.004390 4 H -0.000033 0.000008 0.005564 0.000240 -0.000132 5 C -0.000875 0.000028 0.000532 -0.000876 0.000028 6 O -0.000406 -0.000019 -0.002137 0.010287 0.000184 7 O 0.010282 0.000184 0.000940 -0.000406 -0.000018 8 H 0.000142 -0.000002 0.000144 0.000142 -0.000002 9 H 0.000133 0.000003 -0.001000 0.000132 0.000003 10 C 0.001514 0.001718 0.345124 -0.033159 -0.030131 11 H -0.000133 -0.000147 -0.040295 -0.001191 -0.002431 12 C 0.000925 0.002036 -0.027280 0.005231 -0.004725 13 H 0.000021 -0.000009 0.003723 -0.000204 0.000541 14 C 0.005232 -0.004727 -0.034152 0.000925 0.002036 15 H -0.000204 0.000542 -0.000178 0.000021 -0.000009 16 C -0.033156 -0.030134 -0.039867 0.001512 0.001719 17 H -0.001193 -0.002430 0.005117 -0.000133 -0.000147 18 C 0.360279 0.368141 0.356036 -0.034274 -0.031221 19 H 0.592701 -0.035498 -0.034272 -0.010890 0.004334 20 H -0.035498 0.593582 -0.031223 0.004335 -0.011336 21 C -0.034272 -0.031223 5.092624 0.360277 0.368141 22 H -0.010890 0.004335 0.360277 0.592705 -0.035498 23 H 0.004334 -0.011336 0.368141 -0.035498 0.593576 Mulliken charges: 1 1 C 0.127522 2 H 0.143042 3 C 0.127531 4 H 0.143041 5 C 0.206025 6 O -0.519685 7 O -0.519683 8 H 0.149175 9 H 0.128752 10 C -0.145198 11 H 0.129608 12 C -0.118461 13 H 0.131319 14 C -0.118464 15 H 0.131320 16 C -0.145194 17 H 0.129610 18 C -0.278800 19 H 0.148165 20 H 0.140510 21 C -0.278812 22 H 0.148167 23 H 0.140511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270563 3 C 0.270572 5 C 0.483952 6 O -0.519685 7 O -0.519683 10 C -0.015589 12 C 0.012858 14 C 0.012855 16 C -0.015584 18 C 0.009874 21 C 0.009867 Electronic spatial extent (au): = 1324.6766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3632 Y= 0.0000 Z= 0.1185 Tot= 1.3684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5432 YY= -66.7326 ZZ= -63.3258 XY= -0.0001 XZ= 2.0305 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= -1.8654 ZZ= 1.5414 XY= -0.0001 XZ= 2.0305 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2960 YYY= 0.0003 ZZZ= -2.6992 XYY= -9.5757 XXY= -0.0007 XXZ= 1.7901 XZZ= 6.5512 YZZ= 0.0002 YYZ= -2.7127 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7906 YYYY= -450.9147 ZZZZ= -383.5234 XXXY= 0.0005 XXXZ= 15.5698 YYYX= -0.0006 YYYZ= 0.0001 ZZZX= -8.5332 ZZZY= 0.0002 XXYY= -233.9785 XXZZ= -209.4065 YYZZ= -136.5678 XXYZ= -0.0007 YYXZ= 4.0933 ZZXY= -0.0007 N-N= 6.751336505069D+02 E-N=-2.515431910506D+03 KE= 4.958035500544D+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 0.012802139 -0.007501287 0.002800806 2 1 -0.006818385 0.006262840 0.006252666 3 6 0.012796575 0.007499785 0.002804282 4 1 -0.006819516 -0.006262833 0.006249657 5 6 -0.018836195 0.000003536 -0.023592913 6 8 0.003172272 -0.013087453 0.004438679 7 8 0.003171548 0.013086704 0.004437671 8 1 -0.001362628 -0.000000783 0.009526783 9 1 0.007516907 -0.000000730 -0.000003227 10 6 -0.002722427 0.001818240 -0.004853557 11 1 0.000223134 -0.008644605 -0.001012102 12 6 0.004560762 -0.001280572 0.002550217 13 1 -0.006966513 -0.000393600 -0.003531920 14 6 0.004569193 0.001280880 0.002552328 15 1 -0.006966762 0.000392001 -0.003537044 16 6 -0.002729752 -0.001817694 -0.004857408 17 1 0.000218301 0.008645522 -0.001008489 18 6 0.003365116 -0.007549737 0.007603167 19 1 -0.005270471 0.001211103 -0.002943994 20 1 0.004001807 0.000770674 -0.004266542 21 6 0.003378891 0.007551573 0.007602408 22 1 -0.005278738 -0.001211973 -0.002946374 23 1 0.003994742 -0.000771592 -0.004265095 ------------------------------------------------------------------- Cartesian Forces: Max 0.023592913 RMS 0.006556892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013084521 RMS 0.003039201 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32906 0.32940 0.32940 Eigenvalues --- 0.33158 0.33159 0.33285 0.33286 0.33747 Eigenvalues --- 0.33783 0.36132 0.36216 0.36217 0.36261 Eigenvalues --- 0.39146 0.39354 0.50944 RFO step: Lambda=-7.83114298D-03 EMin= 3.62569711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382124 RMS(Int)= 0.00060736 Iteration 2 RMS(Cart)= 0.00054745 RMS(Int)= 0.00029719 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09157 -0.00850 0.00000 -0.02519 -0.02519 2.06638 R2 2.94320 -0.00462 0.00000 -0.01536 -0.01519 2.92802 R3 2.72845 -0.00484 0.00000 -0.01183 -0.01187 2.71657 R4 2.93619 -0.00191 0.00000 -0.00696 -0.00684 2.92935 R5 2.09156 -0.00849 0.00000 -0.02519 -0.02519 2.06638 R6 2.72844 -0.00484 0.00000 -0.01183 -0.01187 2.71657 R7 2.93620 -0.00192 0.00000 -0.00696 -0.00685 2.92936 R8 2.71853 -0.01308 0.00000 -0.03319 -0.03305 2.68548 R9 2.71851 -0.01308 0.00000 -0.03318 -0.03305 2.68547 R10 2.07760 -0.00399 0.00000 -0.01154 -0.01154 2.06605 R11 2.07699 -0.00121 0.00000 -0.00350 -0.00350 2.07349 R12 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R13 2.86815 0.00118 0.00000 0.00195 0.00190 2.87006 R14 2.93039 -0.00016 0.00000 0.00122 0.00114 2.93153 R15 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R16 2.53608 -0.00450 0.00000 -0.01019 -0.01029 2.52579 R17 2.03743 0.00607 0.00000 0.01640 0.01640 2.05384 R18 2.86817 0.00117 0.00000 0.00194 0.00189 2.87006 R19 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R20 2.93038 -0.00016 0.00000 0.00123 0.00115 2.93153 R21 2.08772 -0.00607 0.00000 -0.01787 -0.01787 2.06985 R22 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R23 2.91803 0.00363 0.00000 0.01767 0.01743 2.93545 R24 2.08775 -0.00607 0.00000 -0.01790 -0.01790 2.06985 R25 2.08552 -0.00563 0.00000 -0.01651 -0.01651 2.06900 A1 1.99175 -0.00099 0.00000 -0.03060 -0.03173 1.96002 A2 1.81450 0.00221 0.00000 0.04222 0.04290 1.85740 A3 1.95099 -0.00290 0.00000 -0.03694 -0.03835 1.91264 A4 1.83640 -0.00156 0.00000 -0.00049 -0.00066 1.83574 A5 1.91456 0.00027 0.00000 -0.00343 -0.00357 1.91098 A6 1.95082 0.00336 0.00000 0.03602 0.03592 1.98674 A7 1.99176 -0.00099 0.00000 -0.03061 -0.03174 1.96003 A8 1.83640 -0.00156 0.00000 -0.00050 -0.00066 1.83574 A9 1.91452 0.00027 0.00000 -0.00341 -0.00355 1.91096 A10 1.81449 0.00221 0.00000 0.04223 0.04290 1.85740 A11 1.95100 -0.00290 0.00000 -0.03694 -0.03835 1.91265 A12 1.95083 0.00336 0.00000 0.03601 0.03591 1.98674 A13 1.87060 0.00351 0.00000 0.01812 0.01786 1.88846 A14 1.87354 0.00158 0.00000 0.02216 0.02146 1.89500 A15 1.91196 0.00109 0.00000 0.00979 0.00963 1.92159 A16 1.87355 0.00158 0.00000 0.02215 0.02145 1.89501 A17 1.91197 0.00109 0.00000 0.00978 0.00962 1.92159 A18 2.01652 -0.00804 0.00000 -0.07552 -0.07545 1.94107 A19 1.91065 -0.00020 0.00000 -0.00801 -0.00774 1.90290 A20 1.91065 -0.00020 0.00000 -0.00800 -0.00774 1.90290 A21 1.92795 -0.00021 0.00000 -0.01015 -0.01019 1.91776 A22 1.84540 0.00091 0.00000 0.01532 0.01534 1.86074 A23 1.90739 -0.00101 0.00000 -0.00725 -0.00727 1.90012 A24 1.97470 -0.00102 0.00000 -0.01277 -0.01274 1.96196 A25 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A26 1.87391 0.00149 0.00000 0.01245 0.01248 1.88639 A27 2.08002 0.00511 0.00000 0.03290 0.03292 2.11294 A28 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99394 A29 2.20323 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A30 2.20324 -0.00493 0.00000 -0.02700 -0.02698 2.17626 A31 1.99980 -0.00017 0.00000 -0.00582 -0.00588 1.99392 A32 2.08003 0.00511 0.00000 0.03289 0.03292 2.11294 A33 1.84540 0.00091 0.00000 0.01531 0.01533 1.86073 A34 1.92790 -0.00021 0.00000 -0.01013 -0.01016 1.91774 A35 1.90744 -0.00101 0.00000 -0.00727 -0.00729 1.90015 A36 1.97472 -0.00102 0.00000 -0.01279 -0.01275 1.96197 A37 1.87386 0.00149 0.00000 0.01247 0.01250 1.88637 A38 1.93130 -0.00011 0.00000 0.00327 0.00316 1.93447 A39 1.90698 0.00013 0.00000 -0.00072 -0.00066 1.90633 A40 1.91160 -0.00082 0.00000 -0.01314 -0.01310 1.89850 A41 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A42 1.85900 -0.00023 0.00000 0.00186 0.00172 1.86072 A43 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A44 1.92921 0.00113 0.00000 0.01002 0.00994 1.93915 A45 1.91982 -0.00144 0.00000 -0.01044 -0.01045 1.90937 A46 1.90695 0.00012 0.00000 -0.00072 -0.00066 1.90629 A47 1.91163 -0.00082 0.00000 -0.01314 -0.01310 1.89853 A48 1.93618 0.00126 0.00000 0.01248 0.01238 1.94856 A49 1.92924 0.00113 0.00000 0.01000 0.00992 1.93916 A50 1.85898 -0.00023 0.00000 0.00187 0.00173 1.86071 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 -1.97773 -0.00121 0.00000 -0.03539 -0.03522 -2.01295 D3 2.20448 -0.00444 0.00000 -0.07598 -0.07565 2.12883 D4 1.97769 0.00121 0.00000 0.03540 0.03523 2.01292 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D6 -2.10100 -0.00322 0.00000 -0.04058 -0.04042 -2.14142 D7 -2.20452 0.00444 0.00000 0.07600 0.07567 -2.12885 D8 2.10095 0.00322 0.00000 0.04060 0.04044 2.14139 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 2.29531 -0.00108 0.00000 -0.01866 -0.01950 2.27582 D11 0.19628 -0.00028 0.00000 -0.00334 -0.00320 0.19307 D12 -1.88062 -0.00143 0.00000 -0.01810 -0.01817 -1.89879 D13 -1.25085 0.00279 0.00000 0.07058 0.07009 -1.18076 D14 0.89150 0.00201 0.00000 0.05883 0.05827 0.94976 D15 3.02026 0.00107 0.00000 0.05159 0.05103 3.07129 D16 0.97659 -0.00051 0.00000 -0.00049 -0.00035 0.97624 D17 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10677 D18 -1.03549 -0.00224 0.00000 -0.01948 -0.01940 -1.05489 D19 3.00657 -0.00027 0.00000 0.01826 0.01848 3.02505 D20 -1.13428 -0.00105 0.00000 0.00651 0.00666 -1.12761 D21 0.99449 -0.00199 0.00000 -0.00073 -0.00057 0.99392 D22 -0.19624 0.00028 0.00000 0.00333 0.00319 -0.19304 D23 -2.29529 0.00108 0.00000 0.01866 0.01950 -2.27579 D24 1.88062 0.00143 0.00000 0.01810 0.01817 1.89879 D25 -3.11891 0.00130 0.00000 0.01223 0.01215 -3.10675 D26 -0.97656 0.00051 0.00000 0.00048 0.00034 -0.97622 D27 1.03555 0.00224 0.00000 0.01946 0.01937 1.05492 D28 -0.89148 -0.00201 0.00000 -0.05884 -0.05828 -0.94975 D29 1.25087 -0.00279 0.00000 -0.07059 -0.07009 1.18078 D30 -3.02021 -0.00107 0.00000 -0.05161 -0.05106 -3.07126 D31 1.13432 0.00105 0.00000 -0.00652 -0.00668 1.12764 D32 -3.00652 0.00027 0.00000 -0.01827 -0.01849 -3.02501 D33 -0.99442 0.00199 0.00000 0.00070 0.00055 -0.99387 D34 0.32255 0.00048 0.00000 -0.00146 -0.00127 0.32128 D35 2.33065 0.00479 0.00000 0.04380 0.04423 2.37488 D36 -1.75048 -0.00344 0.00000 -0.02891 -0.02903 -1.77951 D37 -0.32257 -0.00048 0.00000 0.00146 0.00128 -0.32129 D38 -2.33065 -0.00479 0.00000 -0.04380 -0.04424 -2.37489 D39 1.75045 0.00344 0.00000 0.02892 0.02904 1.77949 D40 -2.12561 -0.00019 0.00000 0.00153 0.00175 -2.12386 D41 1.03111 -0.00087 0.00000 -0.00299 -0.00275 1.02836 D42 -0.01333 -0.00044 0.00000 -0.00826 -0.00816 -0.02149 D43 -3.13979 -0.00112 0.00000 -0.01278 -0.01266 3.13073 D44 2.12266 -0.00019 0.00000 -0.00353 -0.00363 2.11903 D45 -1.00380 -0.00086 0.00000 -0.00805 -0.00813 -1.01193 D46 -1.03881 -0.00120 0.00000 -0.01522 -0.01514 -1.05396 D47 1.09050 -0.00048 0.00000 -0.00687 -0.00689 1.08361 D48 3.12064 -0.00115 0.00000 -0.01246 -0.01252 3.10813 D49 3.11764 -0.00019 0.00000 0.00013 0.00028 3.11792 D50 -1.03623 0.00053 0.00000 0.00848 0.00853 -1.02770 D51 0.99391 -0.00015 0.00000 0.00289 0.00291 0.99682 D52 0.95492 0.00015 0.00000 0.00563 0.00577 0.96069 D53 3.08424 0.00087 0.00000 0.01398 0.01402 3.09825 D54 -1.16880 0.00019 0.00000 0.00839 0.00839 -1.16041 D55 3.12513 0.00084 0.00000 0.00555 0.00534 3.13047 D56 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D57 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D58 -3.12525 -0.00084 0.00000 -0.00547 -0.00526 -3.13051 D59 -1.03106 0.00087 0.00000 0.00292 0.00269 -1.02837 D60 3.13990 0.00112 0.00000 0.01269 0.01258 -3.13071 D61 1.00389 0.00086 0.00000 0.00797 0.00806 1.01195 D62 2.12571 0.00019 0.00000 -0.00159 -0.00181 2.12390 D63 0.01348 0.00044 0.00000 0.00818 0.00808 0.02156 D64 -2.12253 0.00018 0.00000 0.00346 0.00356 -2.11897 D65 -1.09068 0.00048 0.00000 0.00693 0.00695 -1.08373 D66 -3.12085 0.00115 0.00000 0.01253 0.01259 -3.10827 D67 1.03867 0.00120 0.00000 0.01527 0.01519 1.05385 D68 -3.08442 -0.00087 0.00000 -0.01392 -0.01396 -3.09837 D69 1.16860 -0.00019 0.00000 -0.00832 -0.00832 1.16028 D70 -0.95507 -0.00015 0.00000 -0.00558 -0.00572 -0.96079 D71 1.03603 -0.00053 0.00000 -0.00841 -0.00846 1.02757 D72 -0.99414 0.00015 0.00000 -0.00281 -0.00282 -0.99696 D73 -3.11780 0.00019 0.00000 -0.00007 -0.00022 -3.11803 D74 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00006 D75 -2.11177 -0.00002 0.00000 -0.00035 -0.00027 -2.11204 D76 2.11328 -0.00124 0.00000 -0.01680 -0.01683 2.09645 D77 2.11200 0.00002 0.00000 0.00029 0.00022 2.11221 D78 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D79 -2.05799 -0.00121 0.00000 -0.01648 -0.01659 -2.07458 D80 -2.11305 0.00124 0.00000 0.01674 0.01677 -2.09628 D81 2.05827 0.00121 0.00000 0.01642 0.01653 2.07480 D82 0.00015 0.00000 0.00000 -0.00004 -0.00004 0.00011 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133220 0.001800 NO RMS Displacement 0.023862 0.001200 NO Predicted change in Energy=-4.218912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431597 -0.774707 -0.821564 2 1 0 0.413295 -1.189642 -1.833094 3 6 0 0.431620 0.774733 -0.821549 4 1 0 0.413344 1.189692 -1.833069 5 6 0 2.312272 -0.000033 0.310285 6 8 0 1.696117 1.151138 -0.250669 7 8 0 1.696094 -1.151163 -0.250713 8 1 0 3.369418 -0.000037 0.031419 9 1 0 2.189246 -0.000051 1.400610 10 6 0 -0.793815 1.291941 -0.025456 11 1 0 -0.819721 2.384893 -0.051322 12 6 0 -2.021962 0.668314 -0.665301 13 1 0 -2.819021 1.286894 -1.069390 14 6 0 -2.021973 -0.668276 -0.665320 15 1 0 -2.819057 -1.286837 -1.069387 16 6 0 -0.793831 -1.291924 -0.025478 17 1 0 -0.819721 -2.384875 -0.051382 18 6 0 -0.697476 -0.776695 1.434586 19 1 0 0.207668 -1.180736 1.900623 20 1 0 -1.545425 -1.170907 2.004077 21 6 0 -0.697412 0.776680 1.434594 22 1 0 0.207815 1.180639 1.900538 23 1 0 -1.545263 1.170967 2.004179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093479 0.000000 3 C 1.549439 2.209598 0.000000 4 H 2.209601 2.379334 1.093479 0.000000 5 C 2.327690 3.100863 2.327694 3.100861 0.000000 6 O 2.373565 3.103055 1.437546 2.037396 1.421095 7 O 1.437548 2.037396 2.373568 3.103047 1.421089 8 H 3.155706 3.691914 3.155706 3.691902 1.093309 9 H 2.937257 3.876334 2.937265 3.876337 1.097244 10 C 2.531098 3.298927 1.550148 2.176040 3.380783 11 H 3.484558 4.179993 2.179844 2.474586 3.953228 12 C 2.850733 3.278142 2.460855 2.750679 4.492665 13 H 3.857219 4.142987 3.300062 3.322776 5.467162 14 C 2.460843 2.750645 2.850754 3.278178 4.492664 15 H 3.300068 3.322770 3.857253 4.143046 5.467166 16 C 1.550143 2.176026 2.531113 3.298951 3.380768 17 H 2.179821 2.474552 3.484557 4.179999 3.953183 18 C 2.522900 3.475927 2.961745 3.972174 3.305425 19 H 2.761396 3.739385 3.359201 4.427379 2.890085 20 H 3.471288 4.308226 3.959594 4.912524 4.372837 21 C 2.961708 3.972138 2.522876 3.475914 3.305383 22 H 3.359062 4.427240 2.761269 3.739270 2.889919 23 H 3.959602 4.912544 3.471283 4.308243 4.372767 6 7 8 9 10 6 O 0.000000 7 O 2.302301 0.000000 8 H 2.050540 2.050536 0.000000 9 H 2.072471 2.072468 1.807620 0.000000 10 C 2.504058 3.495589 4.359466 3.549867 0.000000 11 H 2.809152 4.344281 4.821164 4.104869 1.093565 12 C 3.772155 4.160087 5.477143 4.738035 1.518769 13 H 4.590775 5.196213 6.415977 5.730608 2.278440 14 C 4.160096 3.772148 5.477142 4.738033 2.400052 15 H 5.196232 4.590777 6.415984 5.730602 3.441148 16 C 3.495584 2.504051 4.359455 3.549846 2.583865 17 H 4.344254 2.809111 4.821119 4.104820 3.676999 18 C 3.505127 2.951209 4.371693 2.989564 2.533823 19 H 3.504451 2.616206 3.858061 2.360229 3.290422 20 H 4.580761 3.948660 5.423836 3.960157 3.278649 21 C 2.951155 3.505098 4.371647 2.989525 1.551301 22 H 2.616029 3.504305 3.857893 2.360090 2.173730 23 H 3.948580 4.580745 5.423755 3.960068 2.167655 11 12 13 14 15 11 H 0.000000 12 C 2.183804 0.000000 13 H 2.497853 1.086846 0.000000 14 C 3.338299 1.336589 2.149709 0.000000 15 H 4.302953 2.149712 2.573731 1.086845 0.000000 16 C 3.676999 2.400044 3.441141 1.518772 2.278446 17 H 4.769768 3.338300 4.302957 2.183814 2.497873 18 C 3.495498 2.872602 3.876759 2.485087 3.321331 19 H 4.192771 3.869651 4.906223 3.437728 4.241849 20 H 4.170734 3.276492 4.136307 2.757792 3.328928 21 C 2.193001 2.485103 3.321367 2.872629 3.876778 22 H 2.513128 3.437719 4.241875 3.869634 4.906205 23 H 2.495017 2.757903 3.329073 3.276628 4.136443 16 17 18 19 20 16 C 0.000000 17 H 1.093565 0.000000 18 C 1.551300 2.193009 0.000000 19 H 2.173758 2.513126 1.095319 0.000000 20 H 2.167633 2.495051 1.094870 1.756170 0.000000 21 C 2.533817 3.495500 1.553376 2.206316 2.199212 22 H 3.290349 4.192698 2.206314 2.361375 2.935020 23 H 3.278718 4.170823 2.199220 2.934961 2.341874 21 22 23 21 C 0.000000 22 H 1.095319 0.000000 23 H 1.094870 1.756165 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425938 -0.774705 -0.824632 2 1 0 0.407638 -1.189640 -1.836161 3 6 0 0.425953 0.774735 -0.824617 4 1 0 0.407675 1.189694 -1.836136 5 6 0 2.306608 -0.000022 0.307218 6 8 0 1.690448 1.151146 -0.253737 7 8 0 1.690437 -1.151155 -0.253780 8 1 0 3.363755 -0.000021 0.028351 9 1 0 2.183582 -0.000041 1.397542 10 6 0 -0.799484 1.291937 -0.028523 11 1 0 -0.825396 2.384889 -0.054389 12 6 0 -2.027629 0.668304 -0.668369 13 1 0 -2.824691 1.286881 -1.072458 14 6 0 -2.027633 -0.668285 -0.668388 15 1 0 -2.824715 -1.286851 -1.072455 16 6 0 -0.799488 -1.291928 -0.028545 17 1 0 -0.825373 -2.384879 -0.054450 18 6 0 -0.703135 -0.776699 1.431519 19 1 0 0.202010 -1.180735 1.897555 20 1 0 -1.551083 -1.170914 2.001010 21 6 0 -0.703080 0.776677 1.431527 22 1 0 0.202146 1.180640 1.897470 23 1 0 -1.550932 1.170960 2.001112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131503 1.1749750 1.0761021 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 675.8604115726 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\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000143 -0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501235 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004588752 -0.002805062 0.001422306 2 1 -0.000662771 0.000473722 -0.000636919 3 6 0.004585412 0.002803496 0.001423559 4 1 -0.000663354 -0.000473729 -0.000636957 5 6 -0.008420211 0.000001806 -0.007955213 6 8 -0.002394037 -0.005046437 0.000431072 7 8 -0.002395303 0.005045796 0.000430142 8 1 0.002141065 -0.000000062 0.001960857 9 1 0.001888377 0.000000010 0.002514514 10 6 -0.000838990 0.000364556 -0.001058928 11 1 0.000147142 0.000327109 0.000210290 12 6 0.002335210 0.003881458 0.000507615 13 1 -0.000593575 -0.000881456 -0.000152556 14 6 0.002336203 -0.003881211 0.000512028 15 1 -0.000592717 0.000881453 -0.000154560 16 6 -0.000839931 -0.000364605 -0.001060860 17 1 0.000145068 -0.000327129 0.000211591 18 6 -0.000472451 -0.000845655 0.001469430 19 1 0.000184825 0.000445928 -0.000575313 20 1 -0.000095430 0.000524025 0.000121503 21 6 -0.000470263 0.000846585 0.001469818 22 1 0.000183967 -0.000446075 -0.000573662 23 1 -0.000096987 -0.000524524 0.000120243 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420211 RMS 0.002204479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110271 RMS 0.000931374 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6775D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09162 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23704 0.24190 Eigenvalues --- 0.25245 0.25776 0.27140 0.27761 0.27793 Eigenvalues --- 0.29955 0.32053 0.32906 0.32924 0.32940 Eigenvalues --- 0.33109 0.33159 0.33249 0.33286 0.33748 Eigenvalues --- 0.34369 0.35006 0.36128 0.36217 0.36266 Eigenvalues --- 0.39356 0.39451 0.51662 RFO step: Lambda=-5.92648390D-04 EMin= 3.65417699D-03 Quartic linear search produced a step of 0.10674. Iteration 1 RMS(Cart)= 0.00893352 RMS(Int)= 0.00009044 Iteration 2 RMS(Cart)= 0.00007445 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R2 2.92802 0.00059 -0.00162 0.00648 0.00485 2.93287 R3 2.71657 -0.00511 -0.00127 -0.01359 -0.01487 2.70170 R4 2.92935 -0.00013 -0.00073 -0.00005 -0.00076 2.92858 R5 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R6 2.71657 -0.00511 -0.00127 -0.01359 -0.01487 2.70170 R7 2.92936 -0.00014 -0.00073 -0.00005 -0.00077 2.92859 R8 2.68548 -0.00402 -0.00353 -0.01164 -0.01513 2.67035 R9 2.68547 -0.00402 -0.00353 -0.01164 -0.01512 2.67034 R10 2.06605 0.00157 -0.00123 0.00551 0.00427 2.07033 R11 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08071 R12 2.06654 0.00032 -0.00274 0.00188 -0.00085 2.06568 R13 2.87006 -0.00170 0.00020 -0.00626 -0.00606 2.86400 R14 2.93153 0.00116 0.00012 0.00436 0.00447 2.93601 R15 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R16 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R17 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R18 2.87006 -0.00170 0.00020 -0.00626 -0.00606 2.86401 R19 2.06654 0.00032 -0.00274 0.00188 -0.00085 2.06568 R20 2.93153 0.00116 0.00012 0.00436 0.00447 2.93600 R21 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R22 2.06901 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R23 2.93545 0.00055 0.00186 0.00090 0.00272 2.93818 R24 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R25 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 A1 1.96002 -0.00020 -0.00339 -0.00305 -0.00655 1.95347 A2 1.85740 0.00069 0.00458 0.00824 0.01290 1.87030 A3 1.91264 0.00002 -0.00409 0.00251 -0.00175 1.91089 A4 1.83574 -0.00052 -0.00007 -0.00254 -0.00265 1.83309 A5 1.91098 0.00026 -0.00038 0.00169 0.00129 1.91228 A6 1.98674 -0.00027 0.00383 -0.00716 -0.00333 1.98341 A7 1.96003 -0.00020 -0.00339 -0.00306 -0.00655 1.95347 A8 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83310 A9 1.91096 0.00026 -0.00038 0.00170 0.00131 1.91227 A10 1.85740 0.00069 0.00458 0.00824 0.01290 1.87030 A11 1.91265 0.00002 -0.00409 0.00250 -0.00176 1.91089 A12 1.98674 -0.00027 0.00383 -0.00716 -0.00333 1.98341 A13 1.88846 0.00106 0.00191 0.00314 0.00497 1.89343 A14 1.89500 0.00030 0.00229 0.00483 0.00698 1.90198 A15 1.92159 0.00034 0.00103 0.00508 0.00605 1.92764 A16 1.89501 0.00030 0.00229 0.00483 0.00698 1.90198 A17 1.92159 0.00034 0.00103 0.00508 0.00605 1.92764 A18 1.94107 -0.00226 -0.00805 -0.02230 -0.03033 1.91074 A19 1.90290 -0.00003 -0.00083 -0.00117 -0.00196 1.90094 A20 1.90290 -0.00003 -0.00083 -0.00117 -0.00196 1.90094 A21 1.91776 0.00023 -0.00109 0.00237 0.00128 1.91904 A22 1.86074 -0.00064 0.00164 -0.00655 -0.00492 1.85582 A23 1.90012 0.00007 -0.00078 0.00005 -0.00072 1.89940 A24 1.96196 0.00033 -0.00136 0.00451 0.00315 1.96511 A25 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A26 1.88639 0.00004 0.00133 -0.00065 0.00069 1.88707 A27 2.11294 0.00103 0.00351 0.00497 0.00848 2.12142 A28 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A29 2.17626 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A30 2.17626 -0.00116 -0.00288 -0.00801 -0.01089 2.16537 A31 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A32 2.11294 0.00103 0.00351 0.00497 0.00848 2.12142 A33 1.86073 -0.00064 0.00164 -0.00654 -0.00491 1.85582 A34 1.91774 0.00023 -0.00108 0.00239 0.00130 1.91904 A35 1.90015 0.00007 -0.00078 0.00003 -0.00074 1.89941 A36 1.96197 0.00033 -0.00136 0.00450 0.00314 1.96511 A37 1.88637 0.00004 0.00133 -0.00064 0.00070 1.88707 A38 1.93447 -0.00006 0.00034 -0.00011 0.00021 1.93468 A39 1.90633 -0.00025 -0.00007 -0.00455 -0.00462 1.90171 A40 1.89850 0.00036 -0.00140 0.00608 0.00469 1.90319 A41 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A42 1.86072 0.00028 0.00018 0.00473 0.00491 1.86563 A43 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A44 1.93915 -0.00030 0.00106 -0.00282 -0.00178 1.93737 A45 1.90937 0.00012 -0.00112 0.00217 0.00105 1.91042 A46 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90169 A47 1.89853 0.00036 -0.00140 0.00607 0.00468 1.90320 A48 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A49 1.93916 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A50 1.86071 0.00028 0.00018 0.00474 0.00491 1.86563 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -2.01295 -0.00041 -0.00376 -0.00680 -0.01054 -2.02349 D3 2.12883 0.00008 -0.00807 0.00233 -0.00571 2.12312 D4 2.01292 0.00041 0.00376 0.00681 0.01055 2.02347 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 -2.14142 0.00049 -0.00431 0.00913 0.00484 -2.13658 D7 -2.12885 -0.00008 0.00808 -0.00232 0.00571 -2.12314 D8 2.14139 -0.00049 0.00432 -0.00913 -0.00483 2.13656 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.27582 -0.00018 -0.00208 0.00571 0.00352 2.27933 D11 0.19307 -0.00002 -0.00034 0.00653 0.00618 0.19926 D12 -1.89879 0.00016 -0.00194 0.01019 0.00822 -1.89057 D13 -1.18076 0.00014 0.00748 0.00052 0.00794 -1.17282 D14 0.94976 0.00029 0.00622 0.00333 0.00949 0.95925 D15 3.07129 0.00040 0.00545 0.00471 0.01009 3.08138 D16 0.97624 0.00008 -0.00004 -0.00052 -0.00054 0.97571 D17 3.10677 0.00023 -0.00130 0.00229 0.00101 3.10777 D18 -1.05489 0.00034 -0.00207 0.00367 0.00161 -1.05328 D19 3.02505 -0.00057 0.00197 -0.00706 -0.00507 3.01997 D20 -1.12761 -0.00043 0.00071 -0.00425 -0.00353 -1.13115 D21 0.99392 -0.00032 -0.00006 -0.00287 -0.00293 0.99098 D22 -0.19304 0.00002 0.00034 -0.00654 -0.00619 -0.19924 D23 -2.27579 0.00018 0.00208 -0.00572 -0.00352 -2.27931 D24 1.89879 -0.00016 0.00194 -0.01018 -0.00821 1.89058 D25 -3.10675 -0.00023 0.00130 -0.00229 -0.00101 -3.10776 D26 -0.97622 -0.00008 0.00004 0.00052 0.00053 -0.97569 D27 1.05492 -0.00034 0.00207 -0.00368 -0.00162 1.05330 D28 -0.94975 -0.00029 -0.00622 -0.00333 -0.00949 -0.95924 D29 1.18078 -0.00014 -0.00748 -0.00053 -0.00795 1.17282 D30 -3.07126 -0.00040 -0.00545 -0.00472 -0.01010 -3.08137 D31 1.12764 0.00043 -0.00071 0.00423 0.00352 1.13116 D32 -3.02501 0.00057 -0.00197 0.00704 0.00505 -3.01996 D33 -0.99387 0.00032 0.00006 0.00284 0.00290 -0.99097 D34 0.32128 0.00025 -0.00014 0.01208 0.01199 0.33327 D35 2.37488 0.00137 0.00472 0.02219 0.02700 2.40188 D36 -1.77951 -0.00102 -0.00310 0.00092 -0.00222 -1.78172 D37 -0.32129 -0.00025 0.00014 -0.01207 -0.01198 -0.33327 D38 -2.37489 -0.00137 -0.00472 -0.02218 -0.02700 -2.40189 D39 1.77949 0.00102 0.00310 -0.00092 0.00222 1.78171 D40 -2.12386 -0.00013 0.00019 -0.00558 -0.00538 -2.12924 D41 1.02836 0.00004 -0.00029 0.00065 0.00039 1.02875 D42 -0.02149 -0.00006 -0.00087 -0.00429 -0.00517 -0.02666 D43 3.13073 0.00010 -0.00135 0.00194 0.00060 3.13134 D44 2.11903 0.00011 -0.00039 -0.00192 -0.00234 2.11669 D45 -1.01193 0.00027 -0.00087 0.00430 0.00343 -1.00850 D46 -1.05396 0.00043 -0.00162 0.00341 0.00181 -1.05215 D47 1.08361 0.00012 -0.00074 -0.00475 -0.00548 1.07812 D48 3.10813 0.00051 -0.00134 0.00177 0.00043 3.10856 D49 3.11792 0.00014 0.00003 0.00050 0.00055 3.11847 D50 -1.02770 -0.00018 0.00091 -0.00766 -0.00674 -1.03445 D51 0.99682 0.00022 0.00031 -0.00114 -0.00083 0.99599 D52 0.96069 -0.00027 0.00062 -0.00463 -0.00400 0.95669 D53 3.09825 -0.00058 0.00150 -0.01279 -0.01129 3.08696 D54 -1.16041 -0.00019 0.00090 -0.00627 -0.00538 -1.16579 D55 3.13047 -0.00015 0.00057 -0.00635 -0.00576 3.12471 D56 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D57 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D58 -3.13051 0.00015 -0.00056 0.00638 0.00579 -3.12472 D59 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02875 D60 -3.13071 -0.00010 0.00134 -0.00194 -0.00062 -3.13133 D61 1.01195 -0.00027 0.00086 -0.00430 -0.00343 1.00852 D62 2.12390 0.00013 -0.00019 0.00554 0.00534 2.12924 D63 0.02156 0.00006 0.00086 0.00423 0.00511 0.02667 D64 -2.11897 -0.00011 0.00038 0.00188 0.00229 -2.11668 D65 -1.08373 -0.00012 0.00074 0.00484 0.00558 -1.07816 D66 -3.10827 -0.00051 0.00134 -0.00168 -0.00033 -3.10860 D67 1.05385 -0.00043 0.00162 -0.00334 -0.00173 1.05213 D68 -3.09837 0.00058 -0.00149 0.01288 0.01138 -3.08699 D69 1.16028 0.00019 -0.00089 0.00636 0.00547 1.16575 D70 -0.96079 0.00027 -0.00061 0.00470 0.00408 -0.95671 D71 1.02757 0.00018 -0.00090 0.00775 0.00684 1.03441 D72 -0.99696 -0.00021 -0.00030 0.00123 0.00093 -0.99603 D73 -3.11803 -0.00014 -0.00002 -0.00043 -0.00046 -3.11849 D74 0.00006 0.00000 0.00000 -0.00004 -0.00005 0.00001 D75 -2.11204 0.00036 -0.00003 0.00767 0.00765 -2.10440 D76 2.09645 0.00033 -0.00180 0.00713 0.00533 2.10178 D77 2.11221 -0.00036 0.00002 -0.00778 -0.00777 2.10445 D78 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D79 -2.07458 -0.00003 -0.00177 -0.00061 -0.00239 -2.07698 D80 -2.09628 -0.00033 0.00179 -0.00724 -0.00544 -2.10172 D81 2.07480 0.00003 0.00176 0.00047 0.00225 2.07705 D82 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059500 0.001800 NO RMS Displacement 0.008948 0.001200 NO Predicted change in Energy=-3.416283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431864 -0.776000 -0.825193 2 1 0 0.405316 -1.184204 -1.839001 3 6 0 0.431886 0.776009 -0.825175 4 1 0 0.405359 1.184236 -1.838974 5 6 0 2.291615 -0.000038 0.310526 6 8 0 1.688966 1.146703 -0.253936 7 8 0 1.688940 -1.146741 -0.253975 8 1 0 3.358835 -0.000044 0.062905 9 1 0 2.168607 -0.000053 1.404696 10 6 0 -0.790761 1.294993 -0.026743 11 1 0 -0.816108 2.387527 -0.051674 12 6 0 -2.014109 0.669465 -0.666330 13 1 0 -2.819362 1.278641 -1.070178 14 6 0 -2.014125 -0.669406 -0.666340 15 1 0 -2.819396 -1.278556 -1.070193 16 6 0 -0.790787 -1.294972 -0.026766 17 1 0 -0.816153 -2.387505 -0.051720 18 6 0 -0.691590 -0.777413 1.434799 19 1 0 0.218492 -1.176851 1.892378 20 1 0 -1.535366 -1.169560 2.010443 21 6 0 -0.691561 0.777403 1.434811 22 1 0 0.218551 1.176802 1.892363 23 1 0 -1.535301 1.169574 2.010493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093225 0.000000 3 C 1.552009 2.207031 0.000000 4 H 2.207029 2.368440 1.093225 0.000000 5 C 2.313148 3.095294 2.313149 3.095290 0.000000 6 O 2.367155 3.097308 1.429677 2.039951 1.413088 7 O 1.429678 2.039951 2.367154 3.097298 1.413085 8 H 3.155628 3.707123 3.155626 3.707113 1.095571 9 H 2.931003 3.877239 2.931005 3.877238 1.101062 10 C 2.534037 3.295648 1.549743 2.174201 3.360342 11 H 3.487645 4.176563 2.180088 2.476758 3.935683 12 C 2.845592 3.265710 2.453462 2.737500 4.465618 13 H 3.853834 4.129799 3.298982 3.316442 5.446417 14 C 2.453459 2.737489 2.845597 3.265725 4.465616 15 H 3.298981 3.316434 3.853843 4.129819 5.446414 16 C 1.549740 2.174196 2.534038 3.295654 3.360331 17 H 2.180082 2.476750 3.487643 4.176566 3.935664 18 C 2.523829 3.476556 2.963578 3.971013 3.281434 19 H 2.755250 3.736060 3.353251 4.419575 2.860942 20 H 3.473574 4.310995 3.961823 4.911698 4.347791 21 C 2.963573 3.971006 2.523821 3.476552 3.281428 22 H 3.353215 4.419538 2.755206 3.736018 2.860902 23 H 3.961832 4.911708 3.473576 4.311006 4.347777 6 7 8 9 10 6 O 0.000000 7 O 2.293444 0.000000 8 H 2.050337 2.050336 0.000000 9 H 2.072718 2.072719 1.793613 0.000000 10 C 2.494524 3.487494 4.347908 3.533273 0.000000 11 H 2.802847 4.336732 4.810798 4.090242 1.093112 12 C 3.756406 4.145023 5.463383 4.715137 1.515565 13 H 4.583523 5.183961 6.410073 5.713134 2.281282 14 C 4.145022 3.756406 5.463383 4.715132 2.400951 15 H 5.183963 4.583522 6.410073 5.713127 3.439084 16 C 3.487485 2.494523 4.347901 3.533258 2.589965 17 H 4.336719 2.802837 4.810784 4.090217 3.682670 18 C 3.495867 2.941986 4.346532 2.964105 2.537874 19 H 3.488246 2.601914 3.820158 2.329300 3.288105 20 H 4.570426 3.940083 5.395728 3.931169 3.283075 21 C 2.941964 3.495871 4.346523 2.964103 1.553667 22 H 2.601850 3.488218 3.820114 2.329276 2.171554 23 H 3.940058 4.570433 5.395709 3.931152 2.172648 11 12 13 14 15 11 H 0.000000 12 C 2.182829 0.000000 13 H 2.505994 1.087484 0.000000 14 C 3.340344 1.338871 2.146247 0.000000 15 H 4.300082 2.146247 2.557197 1.087484 0.000000 16 C 3.682670 2.400952 3.439086 1.515567 2.281285 17 H 4.775032 3.340346 4.300085 2.182833 2.506000 18 C 3.498850 2.873544 3.876813 2.485065 3.324708 19 H 4.189813 3.865279 4.902524 3.433529 4.244518 20 H 4.174030 3.282730 4.139149 2.764874 3.339301 21 C 2.194915 2.485071 3.324718 2.873547 3.876815 22 H 2.513097 3.433522 4.244519 3.865267 4.902514 23 H 2.500636 2.764914 3.339348 3.282766 4.139187 16 17 18 19 20 16 C 0.000000 17 H 1.093112 0.000000 18 C 1.553666 2.194915 0.000000 19 H 2.171569 2.513104 1.094157 0.000000 20 H 2.172636 2.500635 1.094123 1.757843 0.000000 21 C 2.537872 3.498849 1.554816 2.203786 2.198641 22 H 3.288083 4.189792 2.203787 2.353653 2.931822 23 H 3.283095 4.174052 2.198643 2.931801 2.339134 21 22 23 21 C 0.000000 22 H 1.094156 0.000000 23 H 1.094123 1.757840 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425738 -0.776007 -0.827459 2 1 0 0.398121 -1.184228 -1.841232 3 6 0 0.425740 0.776002 -0.827465 4 1 0 0.398133 1.184212 -1.841242 5 6 0 2.286681 -0.000002 0.306277 6 8 0 1.683419 1.146721 -0.257564 7 8 0 1.683423 -1.146723 -0.257567 8 1 0 3.353638 0.000001 0.057525 9 1 0 2.164832 -0.000002 1.400576 10 6 0 -0.796067 1.294983 -0.027747 11 1 0 -0.821455 2.387516 -0.052668 12 6 0 -2.020085 0.669429 -0.666027 13 1 0 -2.825773 1.278588 -1.069032 14 6 0 -2.020083 -0.669442 -0.666016 15 1 0 -2.825773 -1.278609 -1.069006 16 6 0 -0.796060 -1.294982 -0.027729 17 1 0 -0.821438 -2.387516 -0.052639 18 6 0 -0.695321 -0.777398 1.433722 19 1 0 0.215250 -1.176818 1.890343 20 1 0 -1.538482 -1.169547 2.010266 21 6 0 -0.695312 0.777417 1.433710 22 1 0 0.215278 1.176835 1.890291 23 1 0 -1.538447 1.169587 2.010279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115705 1.1830229 1.0837393 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 677.1220329037 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\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000697 -0.000003 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) = -500.584850506 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 0.000810174 -0.001273409 0.000980025 2 1 0.000136003 -0.000281411 -0.000623916 3 6 0.000808609 0.001273796 0.000979515 4 1 0.000135748 0.000281623 -0.000623782 5 6 0.000279548 0.000000977 -0.000579043 6 8 -0.000555327 -0.001252335 -0.000659770 7 8 -0.000555738 0.001251475 -0.000660012 8 1 0.000831203 -0.000000154 0.000008760 9 1 -0.000038079 -0.000000146 0.000821964 10 6 -0.001110731 -0.000595132 -0.000413143 11 1 0.000149322 0.000603968 0.000172835 12 6 -0.000026733 0.001068916 0.000234242 13 1 0.000188306 -0.000435273 0.000045580 14 6 -0.000026227 -0.001069457 0.000234263 15 1 0.000188604 0.000435177 0.000045295 16 6 -0.001111648 0.000595019 -0.000413487 17 1 0.000148722 -0.000603999 0.000173002 18 6 -0.000141741 0.000263012 -0.000115924 19 1 0.000332947 -0.000114271 0.000193285 20 1 -0.000317270 0.000007129 0.000061495 21 6 -0.000141573 -0.000262387 -0.000116095 22 1 0.000333423 0.000113996 0.000194540 23 1 -0.000317541 -0.000007113 0.000060371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273796 RMS 0.000562013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835860 RMS 0.000281765 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5508D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08766 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20781 0.23681 0.24185 Eigenvalues --- 0.25476 0.25786 0.27277 0.27767 0.27804 Eigenvalues --- 0.30068 0.32623 0.32906 0.32940 0.32940 Eigenvalues --- 0.33111 0.33159 0.33252 0.33286 0.33743 Eigenvalues --- 0.34293 0.35732 0.36092 0.36217 0.36757 Eigenvalues --- 0.38167 0.39336 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63695016D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02925 -0.02925 Iteration 1 RMS(Cart)= 0.00481855 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001019 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 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R2 2.93287 0.00083 0.00014 0.00308 0.00322 2.93609 R3 2.70170 -0.00042 -0.00044 -0.00193 -0.00237 2.69933 R4 2.92858 0.00082 -0.00002 0.00295 0.00292 2.93151 R5 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R6 2.70170 -0.00042 -0.00043 -0.00193 -0.00237 2.69933 R7 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R8 2.67035 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R9 2.67034 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R10 2.07033 0.00081 0.00013 0.00256 0.00268 2.07301 R11 2.08071 0.00082 0.00021 0.00280 0.00301 2.08372 R12 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R13 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R14 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R15 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R16 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R17 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R18 2.86401 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R19 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R20 2.93600 0.00016 0.00013 0.00072 0.00085 2.93686 R21 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R22 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R23 2.93818 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R24 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R25 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 A1 1.95347 0.00017 -0.00019 -0.00117 -0.00137 1.95211 A2 1.87030 -0.00020 0.00038 -0.00148 -0.00111 1.86919 A3 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90994 A4 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A5 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A6 1.98341 0.00070 -0.00010 0.00577 0.00567 1.98908 A7 1.95347 0.00017 -0.00019 -0.00117 -0.00137 1.95210 A8 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A9 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A10 1.87030 -0.00020 0.00038 -0.00148 -0.00111 1.86919 A11 1.91089 -0.00011 -0.00005 -0.00089 -0.00095 1.90994 A12 1.98341 0.00070 -0.00010 0.00576 0.00567 1.98908 A13 1.89343 -0.00081 0.00015 -0.00299 -0.00285 1.89059 A14 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A15 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A16 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A17 1.92764 0.00015 0.00018 0.00035 0.00053 1.92817 A18 1.91074 -0.00014 -0.00089 -0.00279 -0.00368 1.90706 A19 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90454 A20 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90454 A21 1.91904 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A22 1.85582 0.00005 -0.00014 0.00011 -0.00003 1.85579 A23 1.89940 0.00021 -0.00002 0.00138 0.00136 1.90076 A24 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A25 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A26 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A27 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A30 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A31 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A32 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A33 1.85582 0.00005 -0.00014 0.00011 -0.00003 1.85579 A34 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A35 1.89941 0.00021 -0.00002 0.00138 0.00135 1.90077 A36 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A37 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A38 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A39 1.90171 0.00002 -0.00014 0.00080 0.00066 1.90237 A40 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A41 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A42 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A43 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A44 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A45 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A46 1.90169 0.00003 -0.00013 0.00081 0.00068 1.90237 A47 1.90320 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A48 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94468 A49 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A50 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.02349 0.00038 -0.00031 0.00334 0.00303 -2.02046 D3 2.12312 -0.00013 -0.00017 -0.00225 -0.00242 2.12071 D4 2.02347 -0.00038 0.00031 -0.00333 -0.00302 2.02045 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -2.13658 -0.00052 0.00014 -0.00558 -0.00544 -2.14202 D7 -2.12314 0.00013 0.00017 0.00226 0.00243 -2.12071 D8 2.13656 0.00052 -0.00014 0.00559 0.00545 2.14201 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.27933 -0.00010 0.00010 -0.00399 -0.00389 2.27544 D11 0.19926 0.00000 0.00018 -0.00106 -0.00088 0.19837 D12 -1.89057 0.00006 0.00024 -0.00255 -0.00231 -1.89287 D13 -1.17282 -0.00005 0.00023 0.00214 0.00237 -1.17044 D14 0.95925 0.00010 0.00028 0.00445 0.00473 0.96398 D15 3.08138 0.00011 0.00030 0.00335 0.00364 3.08502 D16 0.97571 -0.00001 -0.00002 -0.00023 -0.00025 0.97546 D17 3.10777 0.00013 0.00003 0.00208 0.00211 3.10988 D18 -1.05328 0.00015 0.00005 0.00097 0.00102 -1.05226 D19 3.01997 -0.00018 -0.00015 0.00087 0.00072 3.02069 D20 -1.13115 -0.00004 -0.00010 0.00318 0.00307 -1.12807 D21 0.99098 -0.00002 -0.00009 0.00207 0.00199 0.99297 D22 -0.19924 0.00000 -0.00018 0.00105 0.00087 -0.19837 D23 -2.27931 0.00010 -0.00010 0.00398 0.00388 -2.27544 D24 1.89058 -0.00006 -0.00024 0.00254 0.00230 1.89288 D25 -3.10776 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D26 -0.97569 0.00001 0.00002 0.00023 0.00024 -0.97545 D27 1.05330 -0.00015 -0.00005 -0.00098 -0.00103 1.05227 D28 -0.95924 -0.00010 -0.00028 -0.00445 -0.00473 -0.96397 D29 1.17282 0.00005 -0.00023 -0.00214 -0.00238 1.17045 D30 -3.08137 -0.00011 -0.00030 -0.00335 -0.00365 -3.08502 D31 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D32 -3.01996 0.00018 0.00015 -0.00087 -0.00073 -3.02069 D33 -0.99097 0.00002 0.00008 -0.00208 -0.00200 -0.99297 D34 0.33327 -0.00015 0.00035 -0.00237 -0.00202 0.33125 D35 2.40188 -0.00004 0.00079 0.00047 0.00127 2.40315 D36 -1.78172 0.00009 -0.00006 -0.00111 -0.00118 -1.78290 D37 -0.33327 0.00015 -0.00035 0.00237 0.00202 -0.33125 D38 -2.40189 0.00004 -0.00079 -0.00047 -0.00126 -2.40315 D39 1.78171 -0.00009 0.00006 0.00112 0.00119 1.78290 D40 -2.12924 0.00009 -0.00016 0.00150 0.00134 -2.12790 D41 1.02875 0.00012 0.00001 0.00031 0.00032 1.02908 D42 -0.02666 0.00008 -0.00015 0.00236 0.00221 -0.02445 D43 3.13134 0.00011 0.00002 0.00117 0.00119 3.13252 D44 2.11669 -0.00007 -0.00007 0.00066 0.00059 2.11728 D45 -1.00850 -0.00004 0.00010 -0.00053 -0.00043 -1.00893 D46 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D47 1.07812 0.00000 -0.00016 0.00158 0.00142 1.07954 D48 3.10856 0.00005 0.00001 0.00272 0.00273 3.11129 D49 3.11847 0.00002 0.00002 0.00085 0.00087 3.11933 D50 -1.03445 0.00001 -0.00020 0.00198 0.00178 -1.03267 D51 0.99599 0.00006 -0.00002 0.00311 0.00309 0.99908 D52 0.95669 0.00004 -0.00012 0.00041 0.00030 0.95698 D53 3.08696 0.00004 -0.00033 0.00154 0.00121 3.08817 D54 -1.16579 0.00009 -0.00016 0.00268 0.00252 -1.16327 D55 3.12471 -0.00002 -0.00017 0.00128 0.00111 3.12583 D56 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -3.12472 0.00002 0.00017 -0.00127 -0.00110 -3.12582 D59 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D60 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D61 1.00852 0.00004 -0.00010 0.00051 0.00041 1.00893 D62 2.12924 -0.00009 0.00016 -0.00151 -0.00135 2.12789 D63 0.02667 -0.00008 0.00015 -0.00237 -0.00223 0.02444 D64 -2.11668 0.00007 0.00007 -0.00068 -0.00061 -2.11728 D65 -1.07816 0.00000 0.00016 -0.00156 -0.00139 -1.07955 D66 -3.10860 -0.00005 -0.00001 -0.00269 -0.00270 -3.11129 D67 1.05213 0.00000 -0.00005 -0.00044 -0.00049 1.05164 D68 -3.08699 -0.00004 0.00033 -0.00152 -0.00119 -3.08818 D69 1.16575 -0.00009 0.00016 -0.00265 -0.00249 1.16326 D70 -0.95671 -0.00004 0.00012 -0.00040 -0.00028 -0.95699 D71 1.03441 -0.00001 0.00020 -0.00195 -0.00175 1.03266 D72 -0.99603 -0.00006 0.00003 -0.00308 -0.00306 -0.99908 D73 -3.11849 -0.00002 -0.00001 -0.00083 -0.00085 -3.11934 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.10440 -0.00005 0.00022 -0.00147 -0.00124 -2.10564 D76 2.10178 -0.00005 0.00016 -0.00196 -0.00180 2.09997 D77 2.10445 0.00005 -0.00023 0.00143 0.00121 2.10565 D78 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D79 -2.07698 0.00000 -0.00007 -0.00052 -0.00059 -2.07756 D80 -2.10172 0.00005 -0.00016 0.00192 0.00176 -2.09996 D81 2.07705 0.00000 0.00007 0.00046 0.00053 2.07758 D82 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027612 0.001800 NO RMS Displacement 0.004816 0.001200 NO Predicted change in Energy=-3.112850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433301 -0.776855 -0.822915 2 1 0 0.405553 -1.184038 -1.838160 3 6 0 0.433322 0.776858 -0.822898 4 1 0 0.405588 1.184063 -1.838136 5 6 0 2.299490 -0.000037 0.303996 6 8 0 1.692276 1.144745 -0.257134 7 8 0 1.692248 -1.144788 -0.257165 8 1 0 3.367437 -0.000047 0.053246 9 1 0 2.183219 -0.000049 1.400506 10 6 0 -0.791759 1.295695 -0.025099 11 1 0 -0.816056 2.389122 -0.048172 12 6 0 -2.013453 0.669839 -0.665923 13 1 0 -2.818937 1.276134 -1.072363 14 6 0 -2.013469 -0.669774 -0.665937 15 1 0 -2.818967 -1.276042 -1.072391 16 6 0 -0.791791 -1.295674 -0.025123 17 1 0 -0.816118 -2.389100 -0.048217 18 6 0 -0.696803 -0.777387 1.436944 19 1 0 0.211723 -1.177197 1.898423 20 1 0 -1.544006 -1.168040 2.009154 21 6 0 -0.696780 0.777379 1.436958 22 1 0 0.211761 1.177155 1.898437 23 1 0 -1.543967 1.168046 2.009183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094208 0.000000 3 C 1.553713 2.208313 0.000000 4 H 2.208312 2.368101 1.094209 0.000000 5 C 2.314311 3.094785 2.314312 3.094784 0.000000 6 O 2.365940 3.094920 1.428423 2.038793 1.412127 7 O 1.428424 2.038792 2.365940 3.094917 1.412126 8 H 3.159152 3.708370 3.159151 3.708367 1.096989 9 H 2.934151 3.879547 2.934152 3.879548 1.102657 10 C 2.536285 3.296942 1.551289 2.175593 3.367943 11 H 3.490635 4.178979 2.181866 2.479628 3.941920 12 C 2.846783 3.265362 2.454140 2.736836 4.471124 13 H 3.854094 4.127497 3.299803 3.315486 5.451722 14 C 2.454138 2.736831 2.846783 3.265364 4.471122 15 H 3.299799 3.315479 3.854093 4.127498 5.451718 16 C 1.551288 2.175592 2.536284 3.296942 3.367939 17 H 2.181866 2.479628 3.490634 4.178980 3.941914 18 C 2.526677 3.479491 2.966437 3.973500 3.296303 19 H 2.759538 3.741613 3.357533 4.424365 2.878658 20 H 3.476116 4.313104 3.963960 4.912734 4.363973 21 C 2.966438 3.973500 2.526674 3.479490 3.296303 22 H 3.357527 4.424358 2.759527 3.741603 2.878651 23 H 3.963963 4.912736 3.476116 4.313106 4.363971 6 7 8 9 10 6 O 0.000000 7 O 2.289533 0.000000 8 H 2.052571 2.052570 0.000000 9 H 2.073487 2.073488 1.793734 0.000000 10 C 2.499410 3.489999 4.357062 3.544261 0.000000 11 H 2.807822 4.338639 4.818716 4.099080 1.093941 12 C 3.758333 4.146344 5.469911 4.725561 1.514889 13 H 4.586164 5.184226 6.416139 5.724096 2.281797 14 C 4.146341 3.758334 5.469909 4.725559 2.401316 15 H 5.184223 4.586162 6.416137 5.724093 3.438055 16 C 3.489994 2.499411 4.357059 3.544255 2.591368 17 H 4.338634 2.807823 4.818713 4.099071 3.684948 18 C 3.503169 2.951703 4.363132 2.983305 2.538553 19 H 3.497124 2.615255 3.840428 2.349552 3.289697 20 H 4.578052 3.950959 5.414061 3.953083 3.282385 21 C 2.951694 3.503175 4.363131 2.983306 1.554118 22 H 2.615236 3.497124 3.840419 2.349551 2.172807 23 H 3.950950 4.578058 5.414057 3.953081 2.172651 11 12 13 14 15 11 H 0.000000 12 C 2.184333 0.000000 13 H 2.509828 1.087010 0.000000 14 C 3.342496 1.339613 2.144882 0.000000 15 H 4.300477 2.144882 2.552176 1.087010 0.000000 16 C 3.684948 2.401317 3.438056 1.514890 2.281797 17 H 4.778222 3.342496 4.300477 2.184333 2.509828 18 C 3.499510 2.872295 3.875180 2.483404 3.324003 19 H 4.190966 3.865077 4.901969 3.432914 4.245066 20 H 4.173237 3.279362 4.134632 2.761299 3.336631 21 C 2.194893 2.483405 3.324003 2.872297 3.875183 22 H 2.512879 3.432912 4.245065 3.865076 4.901969 23 H 2.500718 2.761307 3.336638 3.279372 4.134644 16 17 18 19 20 16 C 0.000000 17 H 1.093941 0.000000 18 C 1.554118 2.194893 0.000000 19 H 2.172810 2.512881 1.094637 0.000000 20 H 2.172649 2.500716 1.094435 1.759241 0.000000 21 C 2.538554 3.499511 1.554766 2.204245 2.197694 22 H 3.289693 4.190963 2.204246 2.354352 2.931709 23 H 3.282390 4.173242 2.197693 2.931703 2.336086 21 22 23 21 C 0.000000 22 H 1.094637 0.000000 23 H 1.094435 1.759241 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429419 -0.776861 -0.823583 2 1 0 0.404029 -1.184060 -1.838884 3 6 0 0.429418 0.776853 -0.823590 4 1 0 0.404031 1.184042 -1.838896 5 6 0 2.292981 0.000001 0.307637 6 8 0 1.687052 1.144766 -0.254917 7 8 0 1.687057 -1.144767 -0.254912 8 1 0 3.361506 0.000003 0.059361 9 1 0 2.174170 0.000004 1.403874 10 6 0 -0.797515 1.295684 -0.028639 11 1 0 -0.821775 2.389110 -0.051785 12 6 0 -2.017713 0.669800 -0.672282 13 1 0 -2.822261 1.276078 -1.080596 14 6 0 -2.017710 -0.669812 -0.672275 15 1 0 -2.822255 -1.276098 -1.080585 16 6 0 -0.797510 -1.295685 -0.028623 17 1 0 -0.821768 -2.389112 -0.051757 18 6 0 -0.705918 -0.777375 1.433651 19 1 0 0.201543 -1.177164 1.897240 20 1 0 -1.554438 -1.168031 2.003904 21 6 0 -0.705917 0.777392 1.433642 22 1 0 0.201548 1.177188 1.897218 23 1 0 -1.554433 1.168055 2.003897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116176 1.1797056 1.0812225 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 676.7339688693 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\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001513 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) = -500.584876162 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173413 -0.000356628 0.000056801 2 1 -0.000000110 -0.000108926 -0.000044289 3 6 0.000172810 0.000356712 0.000056768 4 1 -0.000000061 0.000108991 -0.000044183 5 6 0.000052608 0.000000536 0.000595998 6 8 -0.000256965 0.000254727 -0.000146200 7 8 -0.000257484 -0.000255164 -0.000146284 8 1 -0.000117596 0.000000021 -0.000265224 9 1 -0.000147167 -0.000000049 0.000008115 10 6 -0.000163966 -0.000129004 -0.000055134 11 1 0.000027802 0.000069105 0.000038251 12 6 0.000078294 -0.000006177 0.000005777 13 1 0.000060876 -0.000054229 0.000022102 14 6 0.000078273 0.000006070 0.000005885 15 1 0.000060865 0.000054249 0.000022234 16 6 -0.000164540 0.000128886 -0.000055189 17 1 0.000027893 -0.000069087 0.000038241 18 6 0.000080849 0.000175143 -0.000141509 19 1 0.000134958 -0.000009614 0.000079045 20 1 -0.000028119 -0.000071874 0.000015678 21 6 0.000080561 -0.000175059 -0.000141668 22 1 0.000134970 0.000009390 0.000079273 23 1 -0.000028164 0.000071983 0.000015512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595998 RMS 0.000143832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328461 RMS 0.000089279 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6344D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08126 Eigenvalues --- 0.08173 0.08871 0.09506 0.10261 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14572 0.15987 Eigenvalues --- 0.16330 0.19028 0.21033 0.23984 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27806 0.28329 Eigenvalues --- 0.30262 0.32553 0.32906 0.32940 0.32946 Eigenvalues --- 0.33054 0.33148 0.33159 0.33286 0.33478 Eigenvalues --- 0.33880 0.35271 0.36084 0.36217 0.36237 Eigenvalues --- 0.38288 0.39338 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82873107D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84448 0.16861 -0.01310 Iteration 1 RMS(Cart)= 0.00206506 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R2 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R3 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R6 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R7 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R8 2.66853 0.00023 0.00008 0.00034 0.00043 2.66896 R9 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R10 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R11 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R12 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R13 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R14 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R15 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R16 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R17 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R18 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R19 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R20 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R23 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R24 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R25 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 A1 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A2 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A3 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A4 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A5 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A6 1.98908 -0.00018 -0.00093 -0.00030 -0.00122 1.98786 A7 1.95210 0.00000 0.00013 0.00083 0.00096 1.95307 A8 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A11 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A12 1.98908 -0.00018 -0.00092 -0.00030 -0.00122 1.98786 A13 1.89059 0.00017 0.00051 -0.00056 -0.00006 1.89053 A14 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A15 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A16 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A17 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A18 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A19 1.90454 -0.00019 -0.00059 0.00033 -0.00025 1.90429 A20 1.90454 -0.00019 -0.00058 0.00033 -0.00025 1.90429 A21 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A22 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85621 A23 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A24 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A25 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A26 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A27 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A31 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A32 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A33 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85621 A34 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A35 1.90077 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A36 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A37 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A38 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A39 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A40 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A41 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A43 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A44 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A45 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A46 1.90237 0.00002 -0.00017 0.00038 0.00021 1.90258 A47 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A48 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A49 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A50 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02046 -0.00011 -0.00061 -0.00015 -0.00076 -2.02122 D3 2.12071 0.00006 0.00030 0.00064 0.00094 2.12164 D4 2.02045 0.00011 0.00061 0.00015 0.00076 2.02121 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.14202 0.00017 0.00091 0.00079 0.00170 -2.14033 D7 -2.12071 -0.00006 -0.00030 -0.00063 -0.00094 -2.12165 D8 2.14201 -0.00017 -0.00091 -0.00078 -0.00169 2.14032 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.27544 0.00010 0.00065 0.00187 0.00252 2.27796 D11 0.19837 0.00003 0.00022 0.00112 0.00134 0.19972 D12 -1.89287 0.00010 0.00047 0.00199 0.00245 -1.89042 D13 -1.17044 -0.00006 -0.00026 -0.00127 -0.00153 -1.17198 D14 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D15 3.08502 -0.00008 -0.00043 -0.00156 -0.00199 3.08303 D16 0.97546 -0.00003 0.00003 -0.00029 -0.00026 0.97520 D17 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D18 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05298 D19 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D20 -1.12807 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 D21 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D22 -0.19837 -0.00003 -0.00022 -0.00113 -0.00134 -0.19971 D23 -2.27544 -0.00010 -0.00065 -0.00188 -0.00252 -2.27796 D24 1.89288 -0.00010 -0.00047 -0.00199 -0.00246 1.89042 D25 -3.10987 -0.00003 0.00032 -0.00083 -0.00052 -3.11039 D26 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97520 D27 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D28 -0.96397 0.00000 0.00061 0.00015 0.00076 -0.96322 D29 1.17045 0.00006 0.00027 0.00127 0.00153 1.17198 D30 -3.08502 0.00008 0.00044 0.00156 0.00199 -3.08303 D31 1.12808 -0.00001 0.00053 0.00010 0.00063 1.12870 D32 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D33 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99111 D34 0.33125 0.00008 0.00047 0.00183 0.00230 0.33355 D35 2.40315 -0.00011 0.00016 0.00001 0.00017 2.40332 D36 -1.78290 0.00003 0.00015 0.00154 0.00169 -1.78121 D37 -0.33125 -0.00008 -0.00047 -0.00183 -0.00230 -0.33355 D38 -2.40315 0.00011 -0.00016 -0.00001 -0.00017 -2.40332 D39 1.78290 -0.00003 -0.00016 -0.00153 -0.00169 1.78121 D40 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D41 1.02908 0.00000 -0.00005 0.00000 -0.00004 1.02903 D42 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D43 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13292 D44 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11825 D45 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D46 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D47 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07839 D48 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D49 3.11933 0.00000 -0.00013 0.00027 0.00015 3.11948 D50 -1.03267 0.00002 -0.00037 0.00029 -0.00008 -1.03274 D51 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D52 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D53 3.08817 -0.00005 -0.00034 -0.00054 -0.00087 3.08730 D54 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D55 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 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 -0.00029 -3.12611 D59 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D60 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D61 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D62 2.12789 0.00003 0.00028 -0.00051 -0.00023 2.12766 D63 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D64 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11825 D65 -1.07955 0.00006 0.00029 0.00087 0.00116 -1.07839 D66 -3.11129 0.00006 0.00042 0.00085 0.00126 -3.11003 D67 1.05164 0.00008 0.00005 0.00088 0.00094 1.05257 D68 -3.08818 0.00005 0.00033 0.00054 0.00088 -3.08730 D69 1.16326 0.00006 0.00046 0.00052 0.00098 1.16424 D70 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D71 1.03266 -0.00002 0.00036 -0.00028 0.00008 1.03274 D72 -0.99908 -0.00001 0.00049 -0.00030 0.00019 -0.99890 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 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D76 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D77 2.10565 0.00004 -0.00029 0.00039 0.00010 2.10576 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D80 -2.09996 0.00003 -0.00035 0.00044 0.00009 -2.09987 D81 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012596 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-3.883474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432929 -0.777314 -0.824044 2 1 0 0.405862 -1.185534 -1.839065 3 6 0 0.432950 0.777317 -0.824028 4 1 0 0.405897 1.185558 -1.839041 5 6 0 2.296134 -0.000036 0.306896 6 8 0 1.690868 1.144906 -0.256580 7 8 0 1.690838 -1.144948 -0.256607 8 1 0 3.364409 -0.000047 0.057582 9 1 0 2.176553 -0.000047 1.403141 10 6 0 -0.791916 1.295724 -0.025892 11 1 0 -0.816078 2.389297 -0.048424 12 6 0 -2.013824 0.669794 -0.665722 13 1 0 -2.819515 1.275799 -1.071838 14 6 0 -2.013842 -0.669728 -0.665734 15 1 0 -2.819548 -1.275705 -1.071863 16 6 0 -0.791950 -1.295703 -0.025917 17 1 0 -0.816142 -2.389275 -0.048468 18 6 0 -0.694442 -0.777310 1.435888 19 1 0 0.215145 -1.176862 1.896049 20 1 0 -1.540653 -1.168391 2.009443 21 6 0 -0.694421 0.777301 1.435903 22 1 0 0.215178 1.176820 1.896069 23 1 0 -1.540620 1.168394 2.009467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094368 0.000000 3 C 1.554632 2.209936 0.000000 4 H 2.209936 2.371092 1.094368 0.000000 5 C 2.314027 3.095752 2.314028 3.095751 0.000000 6 O 2.366296 3.096198 1.428102 2.038868 1.412354 7 O 1.428102 2.038868 2.366295 3.096196 1.412353 8 H 3.158320 3.708860 3.158320 3.708859 1.096982 9 H 2.933381 3.879771 2.933382 3.879771 1.102747 10 C 2.536687 3.298319 1.551150 2.175868 3.365382 11 H 3.491280 4.180784 2.181769 2.479621 3.939674 12 C 2.847066 3.267087 2.454247 2.738200 4.468825 13 H 3.854227 4.129147 3.299761 3.316629 5.449636 14 C 2.454246 2.738198 2.847067 3.267089 4.468824 15 H 3.299760 3.316625 3.854227 4.129149 5.449634 16 C 1.551149 2.175867 2.536686 3.298320 3.365380 17 H 2.181769 2.479622 3.491280 4.180785 3.939672 18 C 2.525522 3.478884 2.965654 3.973507 3.289730 19 H 2.757893 3.739989 3.356349 4.423608 2.870686 20 H 3.475143 4.312798 3.963515 4.913345 4.357138 21 C 2.965655 3.973507 2.525521 3.478883 3.289731 22 H 3.356348 4.423607 2.757890 3.739986 2.870686 23 H 3.963517 4.913346 3.475143 4.312799 4.357139 6 7 8 9 10 6 O 0.000000 7 O 2.289853 0.000000 8 H 2.051915 2.051914 0.000000 9 H 2.074001 2.074001 1.794862 0.000000 10 C 2.498035 3.489152 4.354427 3.540193 0.000000 11 H 2.806531 4.338071 4.816293 4.095345 1.094072 12 C 3.757375 4.145502 5.467838 4.721032 1.514672 13 H 4.585339 5.183426 6.414382 5.719616 2.281569 14 C 4.145501 3.757376 5.467837 4.721030 2.401146 15 H 5.183425 4.585338 6.414381 5.719613 3.437673 16 C 3.489149 2.498036 4.354425 3.540189 2.591428 17 H 4.338069 2.806533 4.816292 4.095340 3.685148 18 C 3.499866 2.947755 4.356391 2.974529 2.538459 19 H 3.493161 2.610099 3.831804 2.339866 3.289637 20 H 4.574815 3.946907 5.406887 3.943381 3.282539 21 C 2.947751 3.499870 4.356391 2.974531 1.554063 22 H 2.610091 3.493164 3.831802 2.339869 2.173088 23 H 3.946902 4.574819 5.406887 3.943382 2.172431 11 12 13 14 15 11 H 0.000000 12 C 2.184570 0.000000 13 H 2.510182 1.086881 0.000000 14 C 3.342656 1.339522 2.144553 0.000000 15 H 4.300414 2.144553 2.551504 1.086881 0.000000 16 C 3.685148 2.401147 3.437673 1.514672 2.281570 17 H 4.778573 3.342656 4.300414 2.184569 2.510182 18 C 3.499340 2.872567 3.875549 2.483789 3.324649 19 H 4.190691 3.865373 4.902353 3.433409 4.245896 20 H 4.173365 3.280141 4.135680 2.762091 3.337895 21 C 2.194666 2.483789 3.324649 2.872568 3.875550 22 H 2.512895 3.433409 4.245896 3.865373 4.902353 23 H 2.500096 2.762094 3.337896 3.280143 4.135683 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554063 2.194666 0.000000 19 H 2.173088 2.512896 1.094869 0.000000 20 H 2.172431 2.500095 1.094524 1.759476 0.000000 21 C 2.538459 3.499340 1.554610 2.204041 2.197902 22 H 3.289636 4.190690 2.204041 2.353682 2.931861 23 H 3.282540 4.173366 2.197902 2.931860 2.336785 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759476 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428308 -0.777318 -0.825172 2 1 0 0.402357 -1.185551 -1.840216 3 6 0 0.428307 0.777314 -0.825176 4 1 0 0.402358 1.185541 -1.840222 5 6 0 2.290264 0.000001 0.307795 6 8 0 1.685598 1.144927 -0.256357 7 8 0 1.685601 -1.144927 -0.256355 8 1 0 3.358811 0.000002 0.059649 9 1 0 2.169485 0.000002 1.403908 10 6 0 -0.797439 1.295713 -0.028386 11 1 0 -0.821591 2.389286 -0.050958 12 6 0 -2.018637 0.669758 -0.669543 13 1 0 -2.823893 1.275746 -1.076548 14 6 0 -2.018636 -0.669764 -0.669539 15 1 0 -2.823889 -1.275757 -1.076541 16 6 0 -0.797436 -1.295714 -0.028378 17 1 0 -0.821588 -2.389287 -0.050942 18 6 0 -0.701534 -0.777301 1.433526 19 1 0 0.207555 -1.176834 1.894686 20 1 0 -1.548366 -1.168387 2.006161 21 6 0 -0.701534 0.777310 1.433521 22 1 0 0.207555 1.176848 1.894676 23 1 0 -1.548366 1.168399 2.006155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115025 1.1809882 1.0821779 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 676.8653017451 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\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000588 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) = -500.584879989 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053239 -0.000087988 -0.000019830 2 1 0.000019428 0.000013913 0.000027426 3 6 0.000052868 0.000088054 -0.000019790 4 1 0.000019467 -0.000013893 0.000027468 5 6 0.000227292 0.000000333 0.000206951 6 8 -0.000072720 0.000088955 -0.000083165 7 8 -0.000073054 -0.000089249 -0.000083186 8 1 -0.000093510 0.000000005 -0.000026443 9 1 -0.000059466 -0.000000041 -0.000115802 10 6 -0.000071192 -0.000032801 -0.000026731 11 1 0.000000156 -0.000013228 0.000003764 12 6 0.000069387 0.000046225 0.000038334 13 1 0.000000644 0.000008776 -0.000004539 14 6 0.000069493 -0.000046280 0.000038293 15 1 0.000000619 -0.000008757 -0.000004479 16 6 -0.000071556 0.000032750 -0.000026697 17 1 0.000000245 0.000013237 0.000003733 18 6 -0.000002719 0.000059680 0.000022033 19 1 -0.000043192 -0.000008778 -0.000009934 20 1 0.000010297 -0.000010748 0.000020293 21 6 -0.000002778 -0.000059679 0.000021926 22 1 -0.000043221 0.000008732 -0.000009895 23 1 0.000010274 0.000010782 0.000020269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227292 RMS 0.000057789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109457 RMS 0.000024731 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.88D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2777D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01260 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05827 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08871 0.09284 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14565 0.15988 Eigenvalues --- 0.16321 0.19028 0.20655 0.23363 0.24195 Eigenvalues --- 0.25472 0.25787 0.27741 0.27807 0.28786 Eigenvalues --- 0.29796 0.32401 0.32906 0.32936 0.32940 Eigenvalues --- 0.33154 0.33159 0.33286 0.33354 0.33849 Eigenvalues --- 0.34714 0.35315 0.36080 0.36217 0.36702 Eigenvalues --- 0.37045 0.39335 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99626896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01416 -0.01427 -0.00782 0.00793 Iteration 1 RMS(Cart)= 0.00021495 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R2 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R3 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R6 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R9 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R10 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R11 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R12 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R14 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 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 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R19 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R20 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R23 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 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 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A2 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A3 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A4 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A5 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A6 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A7 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A8 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A9 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A10 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A11 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A12 1.98786 0.00001 0.00001 0.00011 0.00011 1.98797 A13 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A14 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A15 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A16 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A17 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A18 1.90873 0.00006 0.00026 0.00047 0.00074 1.90946 A19 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A20 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A21 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A22 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A23 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A24 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A25 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A26 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A27 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A32 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A33 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A34 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A35 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A36 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A37 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A38 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A41 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A44 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A45 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A46 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A47 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A48 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A49 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A50 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02122 0.00001 0.00007 0.00010 0.00017 -2.02104 D3 2.12164 0.00000 0.00006 0.00001 0.00007 2.12172 D4 2.02121 -0.00001 -0.00007 -0.00010 -0.00017 2.02104 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.14033 -0.00001 -0.00001 -0.00009 -0.00010 -2.14043 D7 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D8 2.14032 0.00001 0.00001 0.00009 0.00010 2.14042 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.27796 0.00000 0.00001 0.00018 0.00019 2.27815 D11 0.19972 0.00000 -0.00003 0.00027 0.00024 0.19996 D12 -1.89042 0.00001 -0.00003 0.00032 0.00029 -1.89013 D13 -1.17198 0.00001 -0.00008 0.00019 0.00011 -1.17187 D14 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D15 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D16 0.97520 0.00000 0.00000 0.00011 0.00011 0.97531 D17 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D18 -1.05298 0.00001 -0.00002 0.00008 0.00006 -1.05292 D19 3.01929 0.00002 0.00002 0.00014 0.00017 3.01946 D20 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D21 0.99111 0.00002 0.00000 0.00011 0.00011 0.99122 D22 -0.19971 0.00000 0.00003 -0.00027 -0.00024 -0.19995 D23 -2.27796 0.00000 -0.00001 -0.00018 -0.00019 -2.27815 D24 1.89042 -0.00001 0.00003 -0.00032 -0.00029 1.89013 D25 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D26 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D27 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D28 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D29 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D30 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D31 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D32 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01946 D33 -0.99111 -0.00002 0.00000 -0.00012 -0.00011 -0.99122 D34 0.33355 -0.00001 -0.00006 0.00047 0.00041 0.33396 D35 2.40332 -0.00002 -0.00021 0.00037 0.00016 2.40348 D36 -1.78121 0.00004 0.00004 0.00080 0.00084 -1.78037 D37 -0.33355 0.00001 0.00006 -0.00047 -0.00041 -0.33396 D38 -2.40332 0.00002 0.00021 -0.00037 -0.00016 -2.40348 D39 1.78121 -0.00004 -0.00004 -0.00080 -0.00084 1.78037 D40 -2.12766 0.00002 0.00005 0.00028 0.00032 -2.12734 D41 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D42 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D43 3.13292 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 -0.00001 -0.00003 -1.00827 D46 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D47 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D48 3.11003 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D49 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D53 3.08730 0.00001 0.00008 0.00005 0.00013 3.08743 D54 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D55 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 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 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D59 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D60 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D61 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D62 2.12766 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D63 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D64 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D65 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D66 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D67 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D68 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08743 D69 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D70 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D71 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D72 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 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 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D76 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10003 D77 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D80 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D81 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001297 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.328823D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5546 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4281 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5511 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0944 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4281 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5511 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4124 -DE/DX = 0.0001 ! ! R9 R(5,7) 1.4124 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.097 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.1027 -DE/DX = -0.0001 ! ! 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) 1.0949 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0945 -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(2,1,3) 111.9025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.1148 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.4535 -DE/DX = 0.0 ! ! A4 A(3,1,7) 104.9165 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.524 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.8958 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.9025 -DE/DX = 0.0 ! ! A8 A(1,3,6) 104.9166 -DE/DX = 0.0 ! ! A9 A(1,3,10) 109.524 -DE/DX = 0.0 ! ! A10 A(4,3,6) 107.1148 -DE/DX = 0.0 ! ! A11 A(4,3,10) 109.4535 -DE/DX = 0.0 ! ! A12 A(6,3,10) 113.8958 -DE/DX = 0.0 ! ! A13 A(6,5,7) 108.3193 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.0669 -DE/DX = 0.0 ! ! A15 A(6,5,9) 110.4962 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.0669 -DE/DX = 0.0 ! ! A17 A(7,5,9) 110.4963 -DE/DX = 0.0 ! ! A18 A(8,5,9) 109.3619 -DE/DX = 0.0001 ! ! A19 A(3,6,5) 109.1078 -DE/DX = 0.0 ! ! A20 A(1,7,5) 109.1078 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.9316 -DE/DX = 0.0 ! ! A22 A(3,10,12) 106.3532 -DE/DX = 0.0 ! ! A23 A(3,10,21) 108.8424 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.7394 -DE/DX = 0.0 ! ! A25 A(11,10,21) 110.7443 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.065 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.6976 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4098 -DE/DX = 0.0 ! ! A29 A(13,12,14) 123.8865 -DE/DX = 0.0 ! ! A30 A(12,14,15) 123.8865 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4098 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.6976 -DE/DX = 0.0 ! ! A33 A(1,16,14) 106.3532 -DE/DX = 0.0 ! ! A34 A(1,16,17) 109.9317 -DE/DX = 0.0 ! ! A35 A(1,16,18) 108.8425 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.7394 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.065 -DE/DX = 0.0 ! ! A38 A(17,16,18) 110.7442 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.0099 -DE/DX = 0.0 ! ! A40 A(16,18,20) 108.9787 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.4864 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.9575 -DE/DX = 0.0 ! ! A43 A(19,18,21) 111.4024 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9353 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.4864 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.0098 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.9787 -DE/DX = 0.0 ! ! A48 A(18,21,22) 111.4025 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9353 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.9576 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -115.8073 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) 121.5612 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 115.807 -DE/DX = 0.0 ! ! D5 D(7,1,3,6) -0.0002 -DE/DX = 0.0 ! ! D6 D(7,1,3,10) -122.6317 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) -121.5614 -DE/DX = 0.0 ! ! D8 D(16,1,3,6) 122.6314 -DE/DX = 0.0 ! ! D9 D(16,1,3,10) -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,7,5) 130.5177 -DE/DX = 0.0 ! ! D11 D(3,1,7,5) 11.4429 -DE/DX = 0.0 ! ! D12 D(16,1,7,5) -108.313 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) -67.1493 -DE/DX = 0.0 ! ! D14 D(2,1,16,17) 55.1884 -DE/DX = 0.0 ! ! D15 D(2,1,16,18) 176.6445 -DE/DX = 0.0 ! ! D16 D(3,1,16,14) 55.8748 -DE/DX = 0.0 ! ! D17 D(3,1,16,17) 178.2124 -DE/DX = 0.0 ! ! D18 D(3,1,16,18) -60.3314 -DE/DX = 0.0 ! ! D19 D(7,1,16,14) 172.9927 -DE/DX = 0.0 ! ! D20 D(7,1,16,17) -64.6697 -DE/DX = 0.0 ! ! D21 D(7,1,16,18) 56.7865 -DE/DX = 0.0 ! ! D22 D(1,3,6,5) -11.4426 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) -130.5174 -DE/DX = 0.0 ! ! D24 D(10,3,6,5) 108.3133 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) -178.2123 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -55.8746 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) 60.3316 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -55.1883 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 67.1494 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) -176.6444 -DE/DX = 0.0 ! ! D31 D(6,3,10,11) 64.6698 -DE/DX = 0.0 ! ! D32 D(6,3,10,12) -172.9925 -DE/DX = 0.0 ! ! D33 D(6,3,10,21) -56.7863 -DE/DX = 0.0 ! ! D34 D(7,5,6,3) 19.1111 -DE/DX = 0.0 ! ! D35 D(8,5,6,3) 137.7 -DE/DX = 0.0 ! ! D36 D(9,5,6,3) -102.0558 -DE/DX = 0.0 ! ! D37 D(6,5,7,1) -19.1112 -DE/DX = 0.0 ! ! D38 D(8,5,7,1) -137.7001 -DE/DX = 0.0 ! ! D39 D(9,5,7,1) 102.0556 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -121.9062 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 58.9592 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -1.3626 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.5029 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 121.3665 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.7681 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -60.3082 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 61.7869 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 178.1914 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.733 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.1719 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.2326 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.7941 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.8892 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.7063 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 179.1131 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0001 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) -179.113 -DE/DX = 0.0 ! ! D59 D(12,14,16,1) -58.9593 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.5029 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.7681 -DE/DX = 0.0 ! ! D62 D(15,14,16,1) 121.906 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 1.3624 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -121.3666 -DE/DX = 0.0 ! ! D65 D(1,16,18,19) -61.7871 -DE/DX = 0.0 ! ! D66 D(1,16,18,20) -178.1915 -DE/DX = 0.0 ! ! D67 D(1,16,18,21) 60.308 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -176.8893 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 66.7062 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7942 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 59.1719 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -57.2326 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.733 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0001 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.6507 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.3137 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.6509 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -119.0355 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.3135 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 119.0358 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432929 -0.777314 -0.824044 2 1 0 0.405862 -1.185534 -1.839065 3 6 0 0.432950 0.777317 -0.824028 4 1 0 0.405897 1.185558 -1.839041 5 6 0 2.296134 -0.000036 0.306896 6 8 0 1.690868 1.144906 -0.256580 7 8 0 1.690838 -1.144948 -0.256607 8 1 0 3.364409 -0.000047 0.057582 9 1 0 2.176553 -0.000047 1.403141 10 6 0 -0.791916 1.295724 -0.025892 11 1 0 -0.816078 2.389297 -0.048424 12 6 0 -2.013824 0.669794 -0.665722 13 1 0 -2.819515 1.275799 -1.071838 14 6 0 -2.013842 -0.669728 -0.665734 15 1 0 -2.819548 -1.275705 -1.071863 16 6 0 -0.791950 -1.295703 -0.025917 17 1 0 -0.816142 -2.389275 -0.048468 18 6 0 -0.694442 -0.777310 1.435888 19 1 0 0.215145 -1.176862 1.896049 20 1 0 -1.540653 -1.168391 2.009443 21 6 0 -0.694421 0.777301 1.435903 22 1 0 0.215178 1.176820 1.896069 23 1 0 -1.540620 1.168394 2.009467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094368 0.000000 3 C 1.554632 2.209936 0.000000 4 H 2.209936 2.371092 1.094368 0.000000 5 C 2.314027 3.095752 2.314028 3.095751 0.000000 6 O 2.366296 3.096198 1.428102 2.038868 1.412354 7 O 1.428102 2.038868 2.366295 3.096196 1.412353 8 H 3.158320 3.708860 3.158320 3.708859 1.096982 9 H 2.933381 3.879771 2.933382 3.879771 1.102747 10 C 2.536687 3.298319 1.551150 2.175868 3.365382 11 H 3.491280 4.180784 2.181769 2.479621 3.939674 12 C 2.847066 3.267087 2.454247 2.738200 4.468825 13 H 3.854227 4.129147 3.299761 3.316629 5.449636 14 C 2.454246 2.738198 2.847067 3.267089 4.468824 15 H 3.299760 3.316625 3.854227 4.129149 5.449634 16 C 1.551149 2.175867 2.536686 3.298320 3.365380 17 H 2.181769 2.479622 3.491280 4.180785 3.939672 18 C 2.525522 3.478884 2.965654 3.973507 3.289730 19 H 2.757893 3.739989 3.356349 4.423608 2.870686 20 H 3.475143 4.312798 3.963515 4.913345 4.357138 21 C 2.965655 3.973507 2.525521 3.478883 3.289731 22 H 3.356348 4.423607 2.757890 3.739986 2.870686 23 H 3.963517 4.913346 3.475143 4.312799 4.357139 6 7 8 9 10 6 O 0.000000 7 O 2.289853 0.000000 8 H 2.051915 2.051914 0.000000 9 H 2.074001 2.074001 1.794862 0.000000 10 C 2.498035 3.489152 4.354427 3.540193 0.000000 11 H 2.806531 4.338071 4.816293 4.095345 1.094072 12 C 3.757375 4.145502 5.467838 4.721032 1.514672 13 H 4.585339 5.183426 6.414382 5.719616 2.281569 14 C 4.145501 3.757376 5.467837 4.721030 2.401146 15 H 5.183425 4.585338 6.414381 5.719613 3.437673 16 C 3.489149 2.498036 4.354425 3.540189 2.591428 17 H 4.338069 2.806533 4.816292 4.095340 3.685148 18 C 3.499866 2.947755 4.356391 2.974529 2.538459 19 H 3.493161 2.610099 3.831804 2.339866 3.289637 20 H 4.574815 3.946907 5.406887 3.943381 3.282539 21 C 2.947751 3.499870 4.356391 2.974531 1.554063 22 H 2.610091 3.493164 3.831802 2.339869 2.173088 23 H 3.946902 4.574819 5.406887 3.943382 2.172431 11 12 13 14 15 11 H 0.000000 12 C 2.184570 0.000000 13 H 2.510182 1.086881 0.000000 14 C 3.342656 1.339522 2.144553 0.000000 15 H 4.300414 2.144553 2.551504 1.086881 0.000000 16 C 3.685148 2.401147 3.437673 1.514672 2.281570 17 H 4.778573 3.342656 4.300414 2.184569 2.510182 18 C 3.499340 2.872567 3.875549 2.483789 3.324649 19 H 4.190691 3.865373 4.902353 3.433409 4.245896 20 H 4.173365 3.280141 4.135680 2.762091 3.337895 21 C 2.194666 2.483789 3.324649 2.872568 3.875550 22 H 2.512895 3.433409 4.245896 3.865373 4.902353 23 H 2.500096 2.762094 3.337896 3.280143 4.135683 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554063 2.194666 0.000000 19 H 2.173088 2.512896 1.094869 0.000000 20 H 2.172431 2.500095 1.094524 1.759476 0.000000 21 C 2.538459 3.499340 1.554610 2.204041 2.197902 22 H 3.289636 4.190690 2.204041 2.353682 2.931861 23 H 3.282540 4.173366 2.197902 2.931860 2.336785 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759476 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428308 -0.777318 -0.825172 2 1 0 0.402357 -1.185551 -1.840216 3 6 0 0.428307 0.777314 -0.825176 4 1 0 0.402358 1.185541 -1.840222 5 6 0 2.290264 0.000001 0.307795 6 8 0 1.685598 1.144927 -0.256357 7 8 0 1.685601 -1.144927 -0.256355 8 1 0 3.358811 0.000002 0.059649 9 1 0 2.169485 0.000002 1.403908 10 6 0 -0.797439 1.295713 -0.028386 11 1 0 -0.821591 2.389286 -0.050958 12 6 0 -2.018637 0.669758 -0.669543 13 1 0 -2.823893 1.275746 -1.076548 14 6 0 -2.018636 -0.669764 -0.669539 15 1 0 -2.823889 -1.275757 -1.076541 16 6 0 -0.797436 -1.295714 -0.028378 17 1 0 -0.821588 -2.389287 -0.050942 18 6 0 -0.701534 -0.777301 1.433526 19 1 0 0.207555 -1.176834 1.894686 20 1 0 -1.548366 -1.168387 2.006161 21 6 0 -0.701534 0.777310 1.433521 22 1 0 0.207555 1.176848 1.894676 23 1 0 -1.548366 1.168399 2.006155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115025 1.1809882 1.0821779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41233 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27413 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895966 0.375350 0.330848 -0.036496 -0.057772 -0.032039 2 H 0.375350 0.615005 -0.036496 -0.006017 0.005694 0.002697 3 C 0.330848 -0.036496 4.895966 0.375350 -0.057772 0.227051 4 H -0.036496 -0.006017 0.375350 0.615005 0.005694 -0.042461 5 C -0.057772 0.005694 -0.057772 0.005694 4.641969 0.264208 6 O -0.032039 0.002697 0.227051 -0.042461 0.264208 8.257472 7 O 0.227051 -0.042461 -0.032039 0.002697 0.264209 -0.048511 8 H 0.002831 0.000248 0.002831 0.000248 0.373223 -0.033598 9 H 0.002011 -0.000608 0.002011 -0.000608 0.352787 -0.053408 10 C -0.048203 0.003266 0.347113 -0.063393 0.001075 -0.045175 11 H 0.005517 -0.000168 -0.036973 -0.004994 -0.000360 0.000839 12 C -0.017402 0.001584 -0.033692 0.002431 -0.000127 0.002474 13 H 0.000008 0.000010 0.002220 0.000333 0.000001 -0.000051 14 C -0.033692 0.002431 -0.017402 0.001584 -0.000127 0.000846 15 H 0.002220 0.000333 0.000008 0.000010 0.000001 0.000003 16 C 0.347113 -0.063393 -0.048203 0.003266 0.001075 -0.001098 17 H -0.036973 -0.004994 0.005517 -0.000168 -0.000360 -0.000074 18 C -0.025785 0.006120 -0.024580 0.000110 0.000601 0.000883 19 H -0.009894 0.000255 0.002526 -0.000040 -0.000480 -0.000389 20 H 0.004510 -0.000159 0.000201 0.000008 0.000015 -0.000019 21 C -0.024580 0.000110 -0.025785 0.006120 0.000601 -0.001633 22 H 0.002526 -0.000040 -0.009894 0.000255 -0.000480 0.009462 23 H 0.000201 0.000008 0.004510 -0.000159 0.000015 0.000158 7 8 9 10 11 12 1 C 0.227051 0.002831 0.002011 -0.048203 0.005517 -0.017402 2 H -0.042461 0.000248 -0.000608 0.003266 -0.000168 0.001584 3 C -0.032039 0.002831 0.002011 0.347113 -0.036973 -0.033692 4 H 0.002697 0.000248 -0.000608 -0.063393 -0.004994 0.002431 5 C 0.264209 0.373223 0.352787 0.001075 -0.000360 -0.000127 6 O -0.048511 -0.033598 -0.053408 -0.045175 0.000839 0.002474 7 O 8.257471 -0.033598 -0.053407 -0.001098 -0.000074 0.000846 8 H -0.033598 0.617876 -0.073479 -0.000426 -0.000002 0.000015 9 H -0.053407 -0.073479 0.701789 0.002675 0.000073 -0.000110 10 C -0.001098 -0.000426 0.002675 5.070550 0.370090 0.345815 11 H -0.000074 -0.000002 0.000073 0.370090 0.610101 -0.035311 12 C 0.000846 0.000015 -0.000110 0.345815 -0.035311 4.978398 13 H 0.000003 0.000000 0.000000 -0.041981 -0.005881 0.366283 14 C 0.002474 0.000015 -0.000110 -0.051474 0.006776 0.654521 15 H -0.000051 0.000000 0.000000 0.005506 -0.000131 -0.047069 16 C -0.045175 -0.000426 0.002675 0.009580 -0.000011 -0.051474 17 H 0.000839 -0.000002 0.000073 -0.000011 0.000000 0.006776 18 C -0.001633 0.000148 -0.001134 -0.039855 0.005162 -0.033367 19 H 0.009462 0.000119 0.000190 0.001503 -0.000134 0.000880 20 H 0.000158 -0.000002 0.000022 0.001613 -0.000145 0.002125 21 C 0.000883 0.000148 -0.001134 0.345633 -0.040577 -0.025715 22 H -0.000389 0.000119 0.000190 -0.033510 -0.001201 0.005133 23 H -0.000019 -0.000002 0.000022 -0.030500 -0.002393 -0.004798 13 14 15 16 17 18 1 C 0.000008 -0.033692 0.002220 0.347113 -0.036973 -0.025785 2 H 0.000010 0.002431 0.000333 -0.063393 -0.004994 0.006120 3 C 0.002220 -0.017402 0.000008 -0.048203 0.005517 -0.024580 4 H 0.000333 0.001584 0.000010 0.003266 -0.000168 0.000110 5 C 0.000001 -0.000127 0.000001 0.001075 -0.000360 0.000601 6 O -0.000051 0.000846 0.000003 -0.001098 -0.000074 0.000883 7 O 0.000003 0.002474 -0.000051 -0.045175 0.000839 -0.001633 8 H 0.000000 0.000015 0.000000 -0.000426 -0.000002 0.000148 9 H 0.000000 -0.000110 0.000000 0.002675 0.000073 -0.001134 10 C -0.041981 -0.051474 0.005506 0.009580 -0.000011 -0.039855 11 H -0.005881 0.006776 -0.000131 -0.000011 0.000000 0.005162 12 C 0.366283 0.654521 -0.047069 -0.051474 0.006776 -0.033367 13 H 0.592959 -0.047069 -0.006582 0.005506 -0.000131 -0.000176 14 C -0.047069 4.978399 0.366283 0.345815 -0.035311 -0.025715 15 H -0.006582 0.366283 0.592959 -0.041981 -0.005881 0.003483 16 C 0.005506 0.345815 -0.041981 5.070550 0.370090 0.345633 17 H -0.000131 -0.035311 -0.005881 0.370090 0.610101 -0.040577 18 C -0.000176 -0.025715 0.003483 0.345633 -0.040577 5.086300 19 H 0.000019 0.005133 -0.000181 -0.033510 -0.001201 0.362107 20 H -0.000003 -0.004798 0.000493 -0.030500 -0.002393 0.368588 21 C 0.003483 -0.033367 -0.000176 -0.039855 0.005162 0.357692 22 H -0.000181 0.000880 0.000019 0.001503 -0.000134 -0.032809 23 H 0.000493 0.002125 -0.000003 0.001613 -0.000145 -0.030335 19 20 21 22 23 1 C -0.009894 0.004510 -0.024580 0.002526 0.000201 2 H 0.000255 -0.000159 0.000110 -0.000040 0.000008 3 C 0.002526 0.000201 -0.025785 -0.009894 0.004510 4 H -0.000040 0.000008 0.006120 0.000255 -0.000159 5 C -0.000480 0.000015 0.000601 -0.000480 0.000015 6 O -0.000389 -0.000019 -0.001633 0.009462 0.000158 7 O 0.009462 0.000158 0.000883 -0.000389 -0.000019 8 H 0.000119 -0.000002 0.000148 0.000119 -0.000002 9 H 0.000190 0.000022 -0.001134 0.000190 0.000022 10 C 0.001503 0.001613 0.345633 -0.033510 -0.030500 11 H -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 12 C 0.000880 0.002125 -0.025715 0.005133 -0.004798 13 H 0.000019 -0.000003 0.003483 -0.000181 0.000493 14 C 0.005133 -0.004798 -0.033367 0.000880 0.002125 15 H -0.000181 0.000493 -0.000176 0.000019 -0.000003 16 C -0.033510 -0.030500 -0.039855 0.001503 0.001613 17 H -0.001201 -0.002393 0.005162 -0.000134 -0.000145 18 C 0.362107 0.368588 0.357692 -0.032809 -0.030335 19 H 0.587265 -0.035696 -0.032809 -0.009997 0.004162 20 H -0.035696 0.591210 -0.030335 0.004162 -0.010651 21 C -0.032809 -0.030335 5.086300 0.362107 0.368588 22 H -0.009997 0.004162 0.362107 0.587264 -0.035696 23 H 0.004162 -0.010651 0.368588 -0.035696 0.591210 Mulliken charges: 1 1 C 0.126686 2 H 0.141227 3 C 0.126685 4 H 0.141227 5 C 0.206309 6 O -0.507636 7 O -0.507636 8 H 0.143714 9 H 0.119479 10 C -0.148796 11 H 0.129801 12 C -0.118214 13 H 0.130735 14 C -0.118215 15 H 0.130735 16 C -0.148796 17 H 0.129801 18 C -0.280860 19 H 0.150711 20 H 0.141596 21 C -0.280860 22 H 0.150711 23 H 0.141596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267913 3 C 0.267912 5 C 0.469503 6 O -0.507636 7 O -0.507636 10 C -0.018995 12 C 0.012521 14 C 0.012520 16 C -0.018995 18 C 0.011447 21 C 0.011447 Electronic spatial extent (au): = 1323.8336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4601 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4209 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0222 YYY= 0.0000 ZZZ= -2.8516 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5957 XZZ= 5.9704 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6907 YYYY= -446.1376 ZZZZ= -383.2151 XXXY= 0.0001 XXXZ= 18.3485 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7477 ZZZY= 0.0000 XXYY= -234.1618 XXZZ= -209.6007 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768653017451D+02 E-N=-2.518922803280D+03 KE= 4.960157418156D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C9H12O2|MEA15|03-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.432928692,-0.7773143456,-0.8240 442702|H,0.405862493,-1.1855340246,-1.839064518|C,0.4329501309,0.77731 7421,-0.8240284456|H,0.4058968572,1.1855581158,-1.8390406964|C,2.29613 40642,-0.0000362441,0.3068964496|O,1.6908676794,1.1449055009,-0.256579 9412|O,1.6908384945,-1.1449479372,-0.2566071262|H,3.3644091462,-0.0000 470231,0.0575818688|H,2.1765530136,-0.0000468654,1.4031409162|C,-0.791 9161891,1.2957242318,-0.0258919931|H,-0.8160783746,2.3892974388,-0.048 4238924|C,-2.0138241896,0.6697937714,-0.6657216374|H,-2.8195153625,1.2 757988184,-1.07183811|C,-2.0138417994,-0.6697283833,-0.6657343941|H,-2 .8195482322,-1.2757047225,-1.0718634666|C,-0.791949996,-1.2957032959,- 0.0259165175|H,-0.8161423689,-2.3892754468,-0.0484684577|C,-0.69444223 71,-0.7773096759,1.4358881373|H,0.215144884,-1.1768622448,1.8960486061 |H,-1.540653036,-1.1683910443,2.0094434063|C,-0.6944209241,0.777300749 3,1.4359029864|H,0.2151781652,1.1768199516,1.8960687513|H,-1.540619910 8,1.1683942543,2.0094673447||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.58488|RMSD=8.124e-009|RMSF=5.779e-005|Dipole=-0.5490938,0.0000058,0. 0427363|Quadrupole=0.3165837,-1.3377378,1.0211541,-0.0000385,1.6737085 ,-0.0000524|PG=C01 [X(C9H12O2)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 8 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:51:59 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\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb3ylp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.432928692,-0.7773143456,-0.8240442702 H,0,0.405862493,-1.1855340246,-1.839064518 C,0,0.4329501309,0.777317421,-0.8240284456 H,0,0.4058968572,1.1855581158,-1.8390406964 C,0,2.2961340642,-0.0000362441,0.3068964496 O,0,1.6908676794,1.1449055009,-0.2565799412 O,0,1.6908384945,-1.1449479372,-0.2566071262 H,0,3.3644091462,-0.0000470231,0.0575818688 H,0,2.1765530136,-0.0000468654,1.4031409162 C,0,-0.7919161891,1.2957242318,-0.0258919931 H,0,-0.8160783746,2.3892974388,-0.0484238924 C,0,-2.0138241896,0.6697937714,-0.6657216374 H,0,-2.8195153625,1.2757988184,-1.07183811 C,0,-2.0138417994,-0.6697283833,-0.6657343941 H,0,-2.8195482322,-1.2757047225,-1.0718634666 C,0,-0.791949996,-1.2957032959,-0.0259165175 H,0,-0.8161423689,-2.3892754468,-0.0484684577 C,0,-0.6944422371,-0.7773096759,1.4358881373 H,0,0.215144884,-1.1768622448,1.8960486061 H,0,-1.540653036,-1.1683910443,2.0094434063 C,0,-0.6944209241,0.7773007493,1.4359029864 H,0,0.2151781652,1.1768199516,1.8960687513 H,0,-1.5406199108,1.1683942543,2.0094673447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4281 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4281 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4124 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4124 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.097 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.1027 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) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0945 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(2,1,3) 111.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.1148 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.4535 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 104.9165 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 109.524 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.8958 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.9025 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 104.9166 calculate D2E/DX2 analytically ! ! A9 A(1,3,10) 109.524 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 107.1148 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 109.4535 calculate D2E/DX2 analytically ! ! A12 A(6,3,10) 113.8958 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 108.3193 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.0669 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 110.4962 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.0669 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 110.4963 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 109.3619 calculate D2E/DX2 analytically ! ! A19 A(3,6,5) 109.1078 calculate D2E/DX2 analytically ! ! A20 A(1,7,5) 109.1078 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 109.9316 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 106.3532 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 108.8424 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 112.7394 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 110.7443 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 108.065 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.6976 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 123.8865 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 123.8865 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 114.4098 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.6976 calculate D2E/DX2 analytically ! ! A33 A(1,16,14) 106.3532 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 109.9317 calculate D2E/DX2 analytically ! ! A35 A(1,16,18) 108.8425 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.7394 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 108.065 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 110.7442 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 109.0099 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 108.9787 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.4864 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.9575 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 111.4024 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9353 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 109.4864 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.0098 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 108.9787 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 111.4025 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9353 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.9576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -115.8073 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) 121.5612 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 115.807 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,6) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,10) -122.6317 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,4) -121.5614 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,6) 122.6314 calculate D2E/DX2 analytically ! ! D9 D(16,1,3,10) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,5) 130.5177 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,5) 11.4429 calculate D2E/DX2 analytically ! ! D12 D(16,1,7,5) -108.313 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,14) -67.1493 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,17) 55.1884 calculate D2E/DX2 analytically ! ! D15 D(2,1,16,18) 176.6445 calculate D2E/DX2 analytically ! ! D16 D(3,1,16,14) 55.8748 calculate D2E/DX2 analytically ! ! D17 D(3,1,16,17) 178.2124 calculate D2E/DX2 analytically ! ! D18 D(3,1,16,18) -60.3314 calculate D2E/DX2 analytically ! ! D19 D(7,1,16,14) 172.9927 calculate D2E/DX2 analytically ! ! D20 D(7,1,16,17) -64.6697 calculate D2E/DX2 analytically ! ! D21 D(7,1,16,18) 56.7865 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,5) -11.4426 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,5) -130.5174 calculate D2E/DX2 analytically ! ! D24 D(10,3,6,5) 108.3133 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) -178.2123 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,12) -55.8746 calculate D2E/DX2 analytically ! ! D27 D(1,3,10,21) 60.3316 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -55.1883 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) 67.1494 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,21) -176.6444 calculate D2E/DX2 analytically ! ! D31 D(6,3,10,11) 64.6698 calculate D2E/DX2 analytically ! ! D32 D(6,3,10,12) -172.9925 calculate D2E/DX2 analytically ! ! D33 D(6,3,10,21) -56.7863 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,3) 19.1111 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,3) 137.7 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,3) -102.0558 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,1) -19.1112 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,1) -137.7001 calculate D2E/DX2 analytically ! ! D39 D(9,5,7,1) 102.0556 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -121.9062 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 58.9592 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -1.3626 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 179.5029 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 121.3665 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -57.7681 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) -60.3082 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) 61.7869 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) 178.1914 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 178.733 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -59.1719 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 57.2326 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 54.7941 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 176.8892 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -66.7063 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 179.1131 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) -179.113 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,1) -58.9593 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -179.5029 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 57.7681 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,1) 121.906 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 1.3624 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -121.3666 calculate D2E/DX2 analytically ! ! D65 D(1,16,18,19) -61.7871 calculate D2E/DX2 analytically ! ! D66 D(1,16,18,20) -178.1915 calculate D2E/DX2 analytically ! ! D67 D(1,16,18,21) 60.308 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) -176.8893 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) 66.7062 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -54.7942 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 59.1719 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -57.2326 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) -178.733 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -120.6507 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 120.3137 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 120.6509 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -119.0355 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -120.3135 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 119.0358 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0001 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 0.432929 -0.777314 -0.824044 2 1 0 0.405862 -1.185534 -1.839065 3 6 0 0.432950 0.777317 -0.824028 4 1 0 0.405897 1.185558 -1.839041 5 6 0 2.296134 -0.000036 0.306896 6 8 0 1.690868 1.144906 -0.256580 7 8 0 1.690838 -1.144948 -0.256607 8 1 0 3.364409 -0.000047 0.057582 9 1 0 2.176553 -0.000047 1.403141 10 6 0 -0.791916 1.295724 -0.025892 11 1 0 -0.816078 2.389297 -0.048424 12 6 0 -2.013824 0.669794 -0.665722 13 1 0 -2.819515 1.275799 -1.071838 14 6 0 -2.013842 -0.669728 -0.665734 15 1 0 -2.819548 -1.275705 -1.071863 16 6 0 -0.791950 -1.295703 -0.025917 17 1 0 -0.816142 -2.389275 -0.048468 18 6 0 -0.694442 -0.777310 1.435888 19 1 0 0.215145 -1.176862 1.896049 20 1 0 -1.540653 -1.168391 2.009443 21 6 0 -0.694421 0.777301 1.435903 22 1 0 0.215178 1.176820 1.896069 23 1 0 -1.540620 1.168394 2.009467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094368 0.000000 3 C 1.554632 2.209936 0.000000 4 H 2.209936 2.371092 1.094368 0.000000 5 C 2.314027 3.095752 2.314028 3.095751 0.000000 6 O 2.366296 3.096198 1.428102 2.038868 1.412354 7 O 1.428102 2.038868 2.366295 3.096196 1.412353 8 H 3.158320 3.708860 3.158320 3.708859 1.096982 9 H 2.933381 3.879771 2.933382 3.879771 1.102747 10 C 2.536687 3.298319 1.551150 2.175868 3.365382 11 H 3.491280 4.180784 2.181769 2.479621 3.939674 12 C 2.847066 3.267087 2.454247 2.738200 4.468825 13 H 3.854227 4.129147 3.299761 3.316629 5.449636 14 C 2.454246 2.738198 2.847067 3.267089 4.468824 15 H 3.299760 3.316625 3.854227 4.129149 5.449634 16 C 1.551149 2.175867 2.536686 3.298320 3.365380 17 H 2.181769 2.479622 3.491280 4.180785 3.939672 18 C 2.525522 3.478884 2.965654 3.973507 3.289730 19 H 2.757893 3.739989 3.356349 4.423608 2.870686 20 H 3.475143 4.312798 3.963515 4.913345 4.357138 21 C 2.965655 3.973507 2.525521 3.478883 3.289731 22 H 3.356348 4.423607 2.757890 3.739986 2.870686 23 H 3.963517 4.913346 3.475143 4.312799 4.357139 6 7 8 9 10 6 O 0.000000 7 O 2.289853 0.000000 8 H 2.051915 2.051914 0.000000 9 H 2.074001 2.074001 1.794862 0.000000 10 C 2.498035 3.489152 4.354427 3.540193 0.000000 11 H 2.806531 4.338071 4.816293 4.095345 1.094072 12 C 3.757375 4.145502 5.467838 4.721032 1.514672 13 H 4.585339 5.183426 6.414382 5.719616 2.281569 14 C 4.145501 3.757376 5.467837 4.721030 2.401146 15 H 5.183425 4.585338 6.414381 5.719613 3.437673 16 C 3.489149 2.498036 4.354425 3.540189 2.591428 17 H 4.338069 2.806533 4.816292 4.095340 3.685148 18 C 3.499866 2.947755 4.356391 2.974529 2.538459 19 H 3.493161 2.610099 3.831804 2.339866 3.289637 20 H 4.574815 3.946907 5.406887 3.943381 3.282539 21 C 2.947751 3.499870 4.356391 2.974531 1.554063 22 H 2.610091 3.493164 3.831802 2.339869 2.173088 23 H 3.946902 4.574819 5.406887 3.943382 2.172431 11 12 13 14 15 11 H 0.000000 12 C 2.184570 0.000000 13 H 2.510182 1.086881 0.000000 14 C 3.342656 1.339522 2.144553 0.000000 15 H 4.300414 2.144553 2.551504 1.086881 0.000000 16 C 3.685148 2.401147 3.437673 1.514672 2.281570 17 H 4.778573 3.342656 4.300414 2.184569 2.510182 18 C 3.499340 2.872567 3.875549 2.483789 3.324649 19 H 4.190691 3.865373 4.902353 3.433409 4.245896 20 H 4.173365 3.280141 4.135680 2.762091 3.337895 21 C 2.194666 2.483789 3.324649 2.872568 3.875550 22 H 2.512895 3.433409 4.245896 3.865373 4.902353 23 H 2.500096 2.762094 3.337896 3.280143 4.135683 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554063 2.194666 0.000000 19 H 2.173088 2.512896 1.094869 0.000000 20 H 2.172431 2.500095 1.094524 1.759476 0.000000 21 C 2.538459 3.499340 1.554610 2.204041 2.197902 22 H 3.289636 4.190690 2.204041 2.353682 2.931861 23 H 3.282540 4.173366 2.197902 2.931860 2.336785 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759476 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428308 -0.777318 -0.825172 2 1 0 0.402357 -1.185551 -1.840216 3 6 0 0.428307 0.777314 -0.825176 4 1 0 0.402358 1.185541 -1.840222 5 6 0 2.290264 0.000001 0.307795 6 8 0 1.685598 1.144927 -0.256357 7 8 0 1.685601 -1.144927 -0.256355 8 1 0 3.358811 0.000002 0.059649 9 1 0 2.169485 0.000002 1.403908 10 6 0 -0.797439 1.295713 -0.028386 11 1 0 -0.821591 2.389286 -0.050958 12 6 0 -2.018637 0.669758 -0.669543 13 1 0 -2.823893 1.275746 -1.076548 14 6 0 -2.018636 -0.669764 -0.669539 15 1 0 -2.823889 -1.275757 -1.076541 16 6 0 -0.797436 -1.295714 -0.028378 17 1 0 -0.821588 -2.389287 -0.050942 18 6 0 -0.701534 -0.777301 1.433526 19 1 0 0.207555 -1.176834 1.894686 20 1 0 -1.548366 -1.168387 2.006161 21 6 0 -0.701534 0.777310 1.433521 22 1 0 0.207555 1.176848 1.894676 23 1 0 -1.548366 1.168399 2.006155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115025 1.1809882 1.0821779 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 676.8653017451 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\mea15\Year 3\Transition state labs\Exercise 2\Exoprodb3ylp.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) = -500.584879989 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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-13 5.85D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 401 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 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41233 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27413 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895966 0.375350 0.330848 -0.036496 -0.057772 -0.032039 2 H 0.375350 0.615005 -0.036496 -0.006017 0.005694 0.002697 3 C 0.330848 -0.036496 4.895966 0.375350 -0.057772 0.227051 4 H -0.036496 -0.006017 0.375350 0.615005 0.005694 -0.042461 5 C -0.057772 0.005694 -0.057772 0.005694 4.641968 0.264208 6 O -0.032039 0.002697 0.227051 -0.042461 0.264208 8.257472 7 O 0.227051 -0.042461 -0.032039 0.002697 0.264209 -0.048511 8 H 0.002831 0.000248 0.002831 0.000248 0.373224 -0.033598 9 H 0.002011 -0.000608 0.002011 -0.000608 0.352787 -0.053408 10 C -0.048203 0.003266 0.347113 -0.063393 0.001075 -0.045175 11 H 0.005517 -0.000168 -0.036973 -0.004994 -0.000360 0.000839 12 C -0.017402 0.001584 -0.033692 0.002431 -0.000127 0.002474 13 H 0.000008 0.000010 0.002220 0.000333 0.000001 -0.000051 14 C -0.033692 0.002431 -0.017402 0.001584 -0.000127 0.000846 15 H 0.002220 0.000333 0.000008 0.000010 0.000001 0.000003 16 C 0.347113 -0.063393 -0.048203 0.003266 0.001075 -0.001098 17 H -0.036973 -0.004994 0.005517 -0.000168 -0.000360 -0.000074 18 C -0.025785 0.006120 -0.024580 0.000110 0.000601 0.000883 19 H -0.009894 0.000255 0.002526 -0.000040 -0.000480 -0.000389 20 H 0.004510 -0.000159 0.000201 0.000008 0.000015 -0.000019 21 C -0.024580 0.000110 -0.025785 0.006120 0.000601 -0.001633 22 H 0.002526 -0.000040 -0.009894 0.000255 -0.000480 0.009462 23 H 0.000201 0.000008 0.004510 -0.000159 0.000015 0.000158 7 8 9 10 11 12 1 C 0.227051 0.002831 0.002011 -0.048203 0.005517 -0.017402 2 H -0.042461 0.000248 -0.000608 0.003266 -0.000168 0.001584 3 C -0.032039 0.002831 0.002011 0.347113 -0.036973 -0.033692 4 H 0.002697 0.000248 -0.000608 -0.063393 -0.004994 0.002431 5 C 0.264209 0.373224 0.352787 0.001075 -0.000360 -0.000127 6 O -0.048511 -0.033598 -0.053408 -0.045175 0.000839 0.002474 7 O 8.257471 -0.033598 -0.053407 -0.001098 -0.000074 0.000846 8 H -0.033598 0.617876 -0.073479 -0.000426 -0.000002 0.000015 9 H -0.053407 -0.073479 0.701789 0.002675 0.000073 -0.000110 10 C -0.001098 -0.000426 0.002675 5.070551 0.370090 0.345815 11 H -0.000074 -0.000002 0.000073 0.370090 0.610101 -0.035311 12 C 0.000846 0.000015 -0.000110 0.345815 -0.035311 4.978397 13 H 0.000003 0.000000 0.000000 -0.041981 -0.005881 0.366283 14 C 0.002474 0.000015 -0.000110 -0.051474 0.006776 0.654521 15 H -0.000051 0.000000 0.000000 0.005506 -0.000131 -0.047069 16 C -0.045175 -0.000426 0.002675 0.009580 -0.000011 -0.051474 17 H 0.000839 -0.000002 0.000073 -0.000011 0.000000 0.006776 18 C -0.001633 0.000148 -0.001134 -0.039855 0.005162 -0.033367 19 H 0.009462 0.000119 0.000190 0.001503 -0.000134 0.000880 20 H 0.000158 -0.000002 0.000022 0.001613 -0.000145 0.002125 21 C 0.000883 0.000148 -0.001134 0.345633 -0.040577 -0.025715 22 H -0.000389 0.000119 0.000190 -0.033510 -0.001201 0.005133 23 H -0.000019 -0.000002 0.000022 -0.030500 -0.002393 -0.004798 13 14 15 16 17 18 1 C 0.000008 -0.033692 0.002220 0.347113 -0.036973 -0.025785 2 H 0.000010 0.002431 0.000333 -0.063393 -0.004994 0.006120 3 C 0.002220 -0.017402 0.000008 -0.048203 0.005517 -0.024580 4 H 0.000333 0.001584 0.000010 0.003266 -0.000168 0.000110 5 C 0.000001 -0.000127 0.000001 0.001075 -0.000360 0.000601 6 O -0.000051 0.000846 0.000003 -0.001098 -0.000074 0.000883 7 O 0.000003 0.002474 -0.000051 -0.045175 0.000839 -0.001633 8 H 0.000000 0.000015 0.000000 -0.000426 -0.000002 0.000148 9 H 0.000000 -0.000110 0.000000 0.002675 0.000073 -0.001134 10 C -0.041981 -0.051474 0.005506 0.009580 -0.000011 -0.039855 11 H -0.005881 0.006776 -0.000131 -0.000011 0.000000 0.005162 12 C 0.366283 0.654521 -0.047069 -0.051474 0.006776 -0.033367 13 H 0.592959 -0.047069 -0.006582 0.005506 -0.000131 -0.000176 14 C -0.047069 4.978398 0.366283 0.345815 -0.035311 -0.025715 15 H -0.006582 0.366283 0.592959 -0.041981 -0.005881 0.003483 16 C 0.005506 0.345815 -0.041981 5.070551 0.370090 0.345633 17 H -0.000131 -0.035311 -0.005881 0.370090 0.610101 -0.040577 18 C -0.000176 -0.025715 0.003483 0.345633 -0.040577 5.086301 19 H 0.000019 0.005133 -0.000181 -0.033509 -0.001201 0.362107 20 H -0.000003 -0.004798 0.000493 -0.030500 -0.002393 0.368588 21 C 0.003483 -0.033367 -0.000176 -0.039855 0.005162 0.357692 22 H -0.000181 0.000880 0.000019 0.001503 -0.000134 -0.032809 23 H 0.000493 0.002125 -0.000003 0.001613 -0.000145 -0.030335 19 20 21 22 23 1 C -0.009894 0.004510 -0.024580 0.002526 0.000201 2 H 0.000255 -0.000159 0.000110 -0.000040 0.000008 3 C 0.002526 0.000201 -0.025785 -0.009894 0.004510 4 H -0.000040 0.000008 0.006120 0.000255 -0.000159 5 C -0.000480 0.000015 0.000601 -0.000480 0.000015 6 O -0.000389 -0.000019 -0.001633 0.009462 0.000158 7 O 0.009462 0.000158 0.000883 -0.000389 -0.000019 8 H 0.000119 -0.000002 0.000148 0.000119 -0.000002 9 H 0.000190 0.000022 -0.001134 0.000190 0.000022 10 C 0.001503 0.001613 0.345633 -0.033510 -0.030500 11 H -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 12 C 0.000880 0.002125 -0.025715 0.005133 -0.004798 13 H 0.000019 -0.000003 0.003483 -0.000181 0.000493 14 C 0.005133 -0.004798 -0.033367 0.000880 0.002125 15 H -0.000181 0.000493 -0.000176 0.000019 -0.000003 16 C -0.033509 -0.030500 -0.039855 0.001503 0.001613 17 H -0.001201 -0.002393 0.005162 -0.000134 -0.000145 18 C 0.362107 0.368588 0.357692 -0.032809 -0.030335 19 H 0.587264 -0.035696 -0.032809 -0.009997 0.004162 20 H -0.035696 0.591210 -0.030335 0.004162 -0.010651 21 C -0.032809 -0.030335 5.086301 0.362107 0.368588 22 H -0.009997 0.004162 0.362107 0.587264 -0.035696 23 H 0.004162 -0.010651 0.368588 -0.035696 0.591210 Mulliken charges: 1 1 C 0.126686 2 H 0.141227 3 C 0.126686 4 H 0.141227 5 C 0.206310 6 O -0.507637 7 O -0.507636 8 H 0.143714 9 H 0.119479 10 C -0.148796 11 H 0.129801 12 C -0.118214 13 H 0.130735 14 C -0.118214 15 H 0.130735 16 C -0.148796 17 H 0.129801 18 C -0.280860 19 H 0.150711 20 H 0.141596 21 C -0.280860 22 H 0.150711 23 H 0.141596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267913 3 C 0.267912 5 C 0.469503 6 O -0.507637 7 O -0.507636 10 C -0.018995 12 C 0.012521 14 C 0.012521 16 C -0.018995 18 C 0.011447 21 C 0.011447 APT charges: 1 1 C 0.439900 2 H -0.066546 3 C 0.439899 4 H -0.066546 5 C 0.841385 6 O -0.690640 7 O -0.690640 8 H -0.075971 9 H -0.105720 10 C 0.045596 11 H -0.046242 12 C -0.029107 13 H 0.006839 14 C -0.029107 15 H 0.006839 16 C 0.045596 17 H -0.046242 18 C 0.072401 19 H -0.023017 20 H -0.039032 21 C 0.072401 22 H -0.023016 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373354 3 C 0.373353 5 C 0.659694 6 O -0.690640 7 O -0.690640 10 C -0.000645 12 C -0.022268 14 C -0.022268 16 C -0.000646 18 C 0.010353 21 C 0.010353 Electronic spatial extent (au): = 1323.8336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4601 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4209 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0222 YYY= 0.0000 ZZZ= -2.8515 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5957 XZZ= 5.9704 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6908 YYYY= -446.1376 ZZZZ= -383.2150 XXXY= 0.0001 XXXZ= 18.3485 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7477 ZZZY= 0.0000 XXYY= -234.1618 XXZZ= -209.6007 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768653017451D+02 E-N=-2.518922803014D+03 KE= 4.960157414259D+02 Exact polarizability: 96.227 0.000 87.399 6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1041 -1.7488 -0.0004 -0.0003 -0.0001 6.7341 Low frequencies --- 109.3111 159.6688 236.6388 Diagonal vibrational polarizability: 12.0921409 3.4688714 9.7907181 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 -- 109.3093 159.6668 236.6382 Red. masses -- 5.2675 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8243 4.4611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 2 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 3 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 5 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 6 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 7 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 8 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 9 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 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 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 20 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 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 -- 250.3973 349.9556 366.8633 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3643 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.07 0.01 -0.03 -0.05 0.18 -0.05 2 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 -0.03 0.28 -0.09 3 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 0.05 0.18 0.05 4 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 0.03 0.28 0.09 5 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 -0.12 0.00 6 8 -0.04 0.02 0.05 0.07 0.00 0.00 0.21 -0.03 -0.08 7 8 0.04 0.02 -0.05 0.07 0.00 0.00 -0.21 -0.03 0.08 8 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 -0.31 0.00 9 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 -0.04 0.00 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 -0.36 -0.17 0.25 -0.18 0.01 0.08 -0.10 0.02 0.09 20 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 -0.11 0.07 -0.15 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 -- 397.2796 489.1174 584.4421 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9180 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.04 0.02 0.00 0.11 -0.09 -0.03 0.00 2 1 -0.18 0.07 0.06 0.03 0.03 0.10 -0.10 -0.04 0.00 3 6 0.09 0.09 -0.04 0.02 0.00 0.11 0.09 -0.03 0.00 4 1 0.18 0.07 -0.06 0.03 -0.03 0.10 0.10 -0.04 0.00 5 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 0.06 0.00 6 8 0.08 0.09 0.04 0.17 -0.01 -0.04 0.06 0.10 0.05 7 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 -0.06 0.10 -0.05 8 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 -0.04 0.00 9 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 0.02 0.00 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 -0.01 -0.17 0.05 0.19 0.02 -0.29 0.10 0.10 -0.28 20 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 0.14 0.10 0.23 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 -- 621.1105 638.8541 717.0278 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0470 37.2629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 2 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 3 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 4 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 5 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 6 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 7 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 8 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 9 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 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 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 20 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 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 -- 743.9975 793.4599 797.3705 Red. masses -- 9.8949 5.1447 3.9113 Frc consts -- 3.2270 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.17 0.00 -0.02 -0.20 -0.14 0.03 -0.11 -0.18 2 1 0.03 -0.05 -0.05 0.00 -0.16 -0.18 0.17 -0.25 -0.13 3 6 0.12 0.17 0.00 0.02 -0.20 0.14 0.03 0.11 -0.18 4 1 0.03 0.05 -0.05 0.00 -0.16 0.18 0.17 0.25 -0.13 5 6 -0.18 0.00 -0.16 0.00 0.04 0.00 0.05 0.00 0.04 6 8 0.05 0.48 0.04 0.18 0.15 0.05 0.02 -0.06 0.03 7 8 0.05 -0.48 0.04 -0.18 0.15 -0.05 0.02 0.06 0.03 8 1 -0.16 0.00 0.02 0.00 -0.27 0.00 0.04 0.00 0.00 9 1 -0.44 0.00 -0.23 0.00 -0.03 0.00 0.12 0.00 0.05 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 0.01 -0.02 0.01 -0.07 0.07 0.31 0.07 0.02 0.06 20 1 0.02 0.00 0.06 -0.09 0.05 -0.19 0.08 -0.13 0.28 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 -- 832.7671 835.2462 870.3125 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4243 4.5310 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.06 -0.06 0.09 -0.02 -0.10 -0.06 2 1 -0.01 -0.08 0.00 -0.15 -0.24 0.17 -0.01 -0.28 0.02 3 6 0.02 0.00 -0.03 0.06 -0.06 -0.09 -0.02 0.10 -0.06 4 1 -0.01 0.08 0.00 0.15 -0.24 -0.17 -0.01 0.28 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 6 8 -0.01 0.00 0.00 0.03 0.04 0.03 0.02 -0.02 0.01 7 8 -0.01 0.00 0.00 -0.03 0.04 -0.03 0.02 0.02 0.01 8 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 0.03 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 0.19 0.34 -0.34 -0.01 -0.16 -0.32 -0.11 -0.03 0.05 20 1 0.23 -0.28 0.22 0.01 -0.16 -0.23 -0.10 0.31 -0.15 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 -- 952.4163 962.5322 964.1259 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9645 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 2 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 3 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 4 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 5 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 6 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 7 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 8 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 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 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 20 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 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 -- 987.5892 999.4924 1025.1723 Red. masses -- 2.7317 4.8964 4.5445 Frc consts -- 1.5698 2.8820 2.8140 IR Inten -- 37.0463 16.5857 10.8204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 2 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 3 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 4 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 5 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 6 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 7 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 8 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 9 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 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 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 20 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 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 -- 1029.8064 1052.1513 1066.6685 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5462 1.4003 2.1381 IR Inten -- 8.0643 1.0824 11.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.01 0.07 0.05 -0.07 0.16 -0.05 0.07 2 1 0.12 0.41 -0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 3 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.07 4 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 5 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 6 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 -0.05 0.07 7 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 -0.05 -0.07 8 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 9 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 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 -0.03 0.15 0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 20 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 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 -- 1092.5889 1117.5013 1138.1637 Red. masses -- 2.8446 2.7901 2.1715 Frc consts -- 2.0007 2.0529 1.6574 IR Inten -- 24.3492 12.6006 130.2992 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 2 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 3 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 4 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 5 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 6 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 7 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 8 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 9 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 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 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 20 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 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 -- 1155.0863 1169.3511 1191.2091 Red. masses -- 1.2973 1.0812 2.0010 Frc consts -- 1.0198 0.8711 1.6729 IR Inten -- 26.5133 8.3644 110.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 0.03 2 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 3 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 0.03 4 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 5 6 0.02 0.00 -0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 6 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 7 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 8 1 0.11 0.00 0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 9 1 -0.29 0.00 -0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 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 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 20 1 0.00 -0.05 -0.04 0.01 0.34 0.25 0.01 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 -- 1208.3861 1219.2582 1268.6853 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3827 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 2 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 3 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 5 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 6 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 8 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 9 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 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 0.02 0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 20 1 0.01 -0.02 -0.05 0.01 0.01 0.01 -0.04 0.39 0.10 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 -- 1289.1731 1303.4492 1326.1218 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 2 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 3 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 4 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 7 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 8 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 9 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 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 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.23 0.15 20 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 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 -- 1338.2098 1348.1801 1372.8862 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 2 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 3 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 4 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 7 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 8 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 9 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 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 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 20 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 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 -- 1379.6302 1394.4737 1397.2949 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2740 0.2831 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 2 1 0.57 -0.06 0.04 0.51 0.13 -0.05 0.42 0.14 -0.09 3 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 4 1 0.57 0.06 0.04 -0.51 0.13 0.05 0.42 -0.14 -0.09 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 7 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 8 1 0.02 0.00 0.03 0.00 0.20 0.00 0.02 0.00 0.04 9 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 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 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 20 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 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 -- 1410.5433 1458.0940 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 2 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 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 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 8 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 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 0.00 -0.29 -0.27 0.32 20 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 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 -- 1540.9173 1590.5915 1688.6071 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4810 4.9306 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 2 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 4 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 5 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 9 1 0.11 0.00 0.02 0.70 0.00 0.07 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 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 20 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 0.04 0.00 0.05 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 -- 2982.3972 3066.3915 3068.2656 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0788 IR Inten -- 101.8180 16.5032 90.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 5 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 9 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 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 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 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 -- 3073.4965 3076.0728 3087.0962 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7472 33.7093 75.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 2 1 0.01 0.26 0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 3 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 -0.01 0.26 -0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.02 0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 20 1 -0.06 -0.03 0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 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 -- 3095.8742 3099.6162 3100.3876 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2345 0.1992 5.4827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 2 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 4 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 9 1 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 -0.08 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 20 1 0.05 0.02 -0.03 0.37 0.17 -0.26 -0.09 -0.04 0.06 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 -- 3119.0293 3183.2204 3205.5110 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4639 8.3748 31.6060 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 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 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 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.38 -0.17 0.26 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 897.210531528.161921667.69365 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): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.5 (Joules/Mol) 125.67746 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.27 229.72 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.56 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.85 4414.54 4422.07 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 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 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.554 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 0.848140D-77 -77.071533 -177.463762 Total V=0 0.112351D+16 15.050576 34.655231 Vib (Bot) 0.212545D-90 -90.672548 -208.781258 Vib (Bot) 1 0.187396D+01 0.272761 0.628056 Vib (Bot) 2 0.126630D+01 0.102537 0.236101 Vib (Bot) 3 0.829872D+00 -0.080989 -0.186483 Vib (Bot) 4 0.779302D+00 -0.108294 -0.249357 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640130 Vib (Bot) 6 0.497318D+00 -0.303366 -0.698525 Vib (Bot) 7 0.449534D+00 -0.347238 -0.799544 Vib (Bot) 8 0.339251D+00 -0.469479 -1.081015 Vib (Bot) 9 0.259570D+00 -0.585745 -1.348729 Vib (V=0) 0.281553D+02 1.449560 3.337735 Vib (V=0) 1 0.243952D+01 0.387305 0.891802 Vib (V=0) 2 0.186144D+01 0.269849 0.621351 Vib (V=0) 3 0.146886D+01 0.166980 0.384486 Vib (V=0) 4 0.142591D+01 0.154092 0.354811 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081064 0.186656 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099146 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053259 -0.000087943 -0.000019856 2 1 0.000019418 0.000013909 0.000027438 3 6 0.000052886 0.000088010 -0.000019816 4 1 0.000019456 -0.000013889 0.000027481 5 6 0.000227281 0.000000331 0.000206930 6 8 -0.000072694 0.000088898 -0.000083135 7 8 -0.000073028 -0.000089191 -0.000083155 8 1 -0.000093529 0.000000005 -0.000026437 9 1 -0.000059466 -0.000000041 -0.000115809 10 6 -0.000071204 -0.000032804 -0.000026789 11 1 0.000000156 -0.000013213 0.000003777 12 6 0.000069363 0.000046153 0.000038329 13 1 0.000000657 0.000008777 -0.000004529 14 6 0.000069469 -0.000046207 0.000038287 15 1 0.000000631 -0.000008759 -0.000004469 16 6 -0.000071568 0.000032753 -0.000026755 17 1 0.000000246 0.000013221 0.000003747 18 6 -0.000002707 0.000059655 0.000022072 19 1 -0.000043193 -0.000008773 -0.000009939 20 1 0.000010290 -0.000010747 0.000020292 21 6 -0.000002766 -0.000059653 0.000021966 22 1 -0.000043223 0.000008727 -0.000009900 23 1 0.000010267 0.000010780 0.000020269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227281 RMS 0.000057780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109464 RMS 0.000024728 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051220 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R2 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R3 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R6 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R9 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R10 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R11 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R12 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R13 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R14 2.93675 0.00003 0.00000 0.00012 0.00012 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 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R19 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R20 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R23 2.93779 -0.00003 0.00000 -0.00027 -0.00027 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 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A2 1.86951 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A3 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A4 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A5 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A6 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A7 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A9 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A10 1.86951 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A11 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A13 1.89053 0.00000 0.00000 -0.00025 -0.00026 1.89027 A14 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A15 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A16 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A17 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A18 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A19 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A20 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A21 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A22 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A23 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A24 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A25 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A26 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A27 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A32 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A33 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A34 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A35 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A36 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A37 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A38 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A39 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A40 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A41 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A44 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A47 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A48 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A49 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A50 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02122 0.00001 0.00000 0.00025 0.00025 -2.02097 D3 2.12164 0.00000 0.00000 -0.00015 -0.00015 2.12149 D4 2.02121 -0.00001 0.00000 -0.00024 -0.00024 2.02097 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.14033 -0.00001 0.00000 -0.00039 -0.00039 -2.14072 D7 -2.12165 0.00000 0.00000 0.00015 0.00015 -2.12149 D8 2.14032 0.00001 0.00000 0.00040 0.00040 2.14072 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.27796 0.00000 0.00000 0.00115 0.00115 2.27911 D11 0.19972 0.00000 0.00000 0.00129 0.00129 0.20101 D12 -1.89042 0.00001 0.00000 0.00124 0.00124 -1.88918 D13 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D14 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D15 3.08303 0.00001 0.00000 0.00024 0.00024 3.08327 D16 0.97520 0.00000 0.00000 0.00015 0.00015 0.97534 D17 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D18 -1.05298 0.00001 0.00000 0.00009 0.00009 -1.05290 D19 3.01929 0.00002 0.00000 0.00029 0.00029 3.01958 D20 -1.12870 0.00001 0.00000 0.00023 0.00023 -1.12847 D21 0.99111 0.00002 0.00000 0.00023 0.00023 0.99134 D22 -0.19971 0.00000 0.00000 -0.00130 -0.00130 -0.20101 D23 -2.27796 0.00000 0.00000 -0.00116 -0.00116 -2.27911 D24 1.89042 -0.00001 0.00000 -0.00124 -0.00124 1.88918 D25 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D26 -0.97520 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D27 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D28 -0.96322 0.00000 0.00000 -0.00025 -0.00025 -0.96346 D29 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D30 -3.08303 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D31 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D32 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D33 -0.99111 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D34 0.33355 -0.00001 0.00000 0.00215 0.00215 0.33571 D35 2.40332 -0.00002 0.00000 0.00172 0.00172 2.40504 D36 -1.78121 0.00004 0.00000 0.00259 0.00259 -1.77862 D37 -0.33355 0.00001 0.00000 -0.00215 -0.00215 -0.33571 D38 -2.40332 0.00002 0.00000 -0.00172 -0.00172 -2.40504 D39 1.78121 -0.00004 0.00000 -0.00259 -0.00259 1.77862 D40 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D41 1.02903 0.00002 0.00000 0.00024 0.00025 1.02928 D42 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D43 3.13292 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 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D47 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D48 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D49 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D50 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D53 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D54 -1.16424 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D55 3.12611 0.00000 0.00000 0.00018 0.00018 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 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D59 -1.02903 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D60 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D61 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D62 2.12766 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D63 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D64 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D65 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D66 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D67 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D68 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D69 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D70 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D71 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D72 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 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 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D76 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D77 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D80 -2.09987 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D81 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 10 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 13:02:13 2017.