Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5468. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\ENDO prod uct opt b3lyp.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 0.72398 -1.30239 0.09876 C 0.60034 -0.67091 1.4696 C 0.6003 0.67046 1.46981 C 0.72385 1.30236 0.09916 H 0.70708 -2.40846 0.14426 H 0.52222 -1.30994 2.33449 H 0.52211 1.30922 2.33488 H 0.70679 2.40842 0.145 C 2.04029 -0.77311 -0.53651 H 2.15651 -1.16502 -1.5607 H 2.90169 -1.15583 0.03909 C 2.04027 0.77341 -0.53619 H 2.15667 1.16577 -1.56017 H 2.90157 1.15588 0.03974 C -2.3254 0. 0.33505 C -0.42769 0.7794 -0.80254 C -0.42769 -0.77927 -0.80269 H -3.38832 -0.00006 0.05856 H -0.40469 1.23393 -1.8107 H -0.40491 -1.23359 -1.81094 H -2.10698 0.00002 1.41225 O -1.72238 -1.15208 -0.28322 O -1.72252 1.15207 -0.28335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,5) 1.1071 estimate D2E/DX2 ! ! R3 R(1,9) 1.5545 estimate D2E/DX2 ! ! R4 R(1,17) 1.5533 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,6) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.0782 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,12) 1.5545 estimate D2E/DX2 ! ! R11 R(4,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 estimate D2E/DX2 ! ! R13 R(9,11) 1.1044 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1027 estimate D2E/DX2 ! ! R16 R(12,14) 1.1045 estimate D2E/DX2 ! ! R17 R(15,18) 1.0983 estimate D2E/DX2 ! ! R18 R(15,21) 1.0991 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.4398 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.2192 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.2836 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.9285 estimate D2E/DX2 ! ! A4 A(5,1,9) 111.7081 estimate D2E/DX2 ! ! A5 A(5,1,17) 110.4256 estimate D2E/DX2 ! ! A6 A(9,1,17) 106.0219 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A8 A(1,2,6) 119.0068 estimate D2E/DX2 ! ! A9 A(3,2,6) 126.3393 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.6539 estimate D2E/DX2 ! ! A11 A(2,3,7) 126.3394 estimate D2E/DX2 ! ! A12 A(4,3,7) 119.0067 estimate D2E/DX2 ! ! A13 A(3,4,8) 112.2185 estimate D2E/DX2 ! ! A14 A(3,4,12) 107.28 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.933 estimate D2E/DX2 ! ! A16 A(8,4,12) 111.7104 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.424 estimate D2E/DX2 ! ! A18 A(12,4,16) 106.0213 estimate D2E/DX2 ! ! A19 A(1,9,10) 110.3526 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.2368 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.9005 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.182 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8295 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2687 estimate D2E/DX2 ! ! A25 A(4,12,9) 109.8995 estimate D2E/DX2 ! ! A26 A(4,12,13) 110.3555 estimate D2E/DX2 ! ! A27 A(4,12,14) 109.2354 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.8308 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.2674 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1815 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0433 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.288 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.2866 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.7321 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.7369 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2859 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6784 estimate D2E/DX2 ! ! A38 A(4,16,19) 112.0459 estimate D2E/DX2 ! ! A39 A(4,16,23) 111.6645 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2573 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9585 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9048 estimate D2E/DX2 ! ! A43 A(1,17,16) 109.678 estimate D2E/DX2 ! ! A44 A(1,17,20) 112.0499 estimate D2E/DX2 ! ! A45 A(1,17,22) 111.6579 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2564 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9603 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9065 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.869 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8686 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.2861 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.7055 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 57.6521 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -122.3563 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -56.6964 estimate D2E/DX2 ! ! D6 D(17,1,2,6) 123.2952 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -177.2621 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 66.3612 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -54.7389 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 59.3614 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -57.0154 estimate D2E/DX2 ! ! D12 D(5,1,9,12) -178.1154 estimate D2E/DX2 ! ! D13 D(17,1,9,10) -60.9788 estimate D2E/DX2 ! ! D14 D(17,1,9,11) -177.3556 estimate D2E/DX2 ! ! D15 D(17,1,9,12) 61.5444 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 53.7784 estimate D2E/DX2 ! ! D17 D(2,1,17,20) -178.2274 estimate D2E/DX2 ! ! D18 D(2,1,17,22) -62.1338 estimate D2E/DX2 ! ! D19 D(5,1,17,16) 177.4411 estimate D2E/DX2 ! ! D20 D(5,1,17,20) -54.5648 estimate D2E/DX2 ! ! D21 D(5,1,17,22) 61.5289 estimate D2E/DX2 ! ! D22 D(9,1,17,16) -61.3885 estimate D2E/DX2 ! ! D23 D(9,1,17,20) 66.6056 estimate D2E/DX2 ! ! D24 D(9,1,17,22) -177.3007 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0017 estimate D2E/DX2 ! ! D26 D(1,2,3,7) 179.9893 estimate D2E/DX2 ! ! D27 D(6,2,3,4) -179.9892 estimate D2E/DX2 ! ! D28 D(6,2,3,7) -0.0016 estimate D2E/DX2 ! ! D29 D(2,3,4,8) 179.2812 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -57.6572 estimate D2E/DX2 ! ! D31 D(2,3,4,16) 56.691 estimate D2E/DX2 ! ! D32 D(7,3,4,8) -0.7073 estimate D2E/DX2 ! ! D33 D(7,3,4,12) 122.3543 estimate D2E/DX2 ! ! D34 D(7,3,4,16) -123.2976 estimate D2E/DX2 ! ! D35 D(3,4,12,9) 54.7502 estimate D2E/DX2 ! ! D36 D(3,4,12,13) 177.2761 estimate D2E/DX2 ! ! D37 D(3,4,12,14) -66.3469 estimate D2E/DX2 ! ! D38 D(8,4,12,9) 178.1248 estimate D2E/DX2 ! ! D39 D(8,4,12,13) -59.3493 estimate D2E/DX2 ! ! D40 D(8,4,12,14) 57.0277 estimate D2E/DX2 ! ! D41 D(16,4,12,9) -61.5361 estimate D2E/DX2 ! ! D42 D(16,4,12,13) 60.9898 estimate D2E/DX2 ! ! D43 D(16,4,12,14) 177.3668 estimate D2E/DX2 ! ! D44 D(3,4,16,17) -53.7661 estimate D2E/DX2 ! ! D45 D(3,4,16,19) 178.2414 estimate D2E/DX2 ! ! D46 D(3,4,16,23) 62.1481 estimate D2E/DX2 ! ! D47 D(8,4,16,17) -177.4297 estimate D2E/DX2 ! ! D48 D(8,4,16,19) 54.5777 estimate D2E/DX2 ! ! D49 D(8,4,16,23) -61.5155 estimate D2E/DX2 ! ! D50 D(12,4,16,17) 61.3984 estimate D2E/DX2 ! ! D51 D(12,4,16,19) -66.5941 estimate D2E/DX2 ! ! D52 D(12,4,16,23) 177.3127 estimate D2E/DX2 ! ! D53 D(1,9,12,4) -0.007 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -122.2514 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 120.468 estimate D2E/DX2 ! ! D56 D(10,9,12,4) 122.2336 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0108 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.2914 estimate D2E/DX2 ! ! D59 D(11,9,12,4) -120.4852 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.2704 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0102 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 138.9218 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -94.1981 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 24.3931 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -138.9334 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 94.1843 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -24.4037 estimate D2E/DX2 ! ! D68 D(4,16,17,1) -0.0081 estimate D2E/DX2 ! ! D69 D(4,16,17,20) -126.7669 estimate D2E/DX2 ! ! D70 D(4,16,17,22) 120.0755 estimate D2E/DX2 ! ! D71 D(19,16,17,1) 126.7464 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0124 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -113.1701 estimate D2E/DX2 ! ! D74 D(23,16,17,1) -120.0986 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 113.1426 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0151 estimate D2E/DX2 ! ! D77 D(4,16,23,15) -103.8891 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 14.873 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 135.1529 estimate D2E/DX2 ! ! D80 D(1,17,22,15) 103.9113 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -14.8478 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -135.1283 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 0.723979 -1.302388 0.098762 2 6 0 0.600341 -0.670910 1.469604 3 6 0 0.600296 0.670462 1.469808 4 6 0 0.723850 1.302361 0.099163 5 1 0 0.707076 -2.408459 0.144255 6 1 0 0.522218 -1.309939 2.334485 7 1 0 0.522106 1.309224 2.334880 8 1 0 0.706786 2.408416 0.144998 9 6 0 2.040290 -0.773114 -0.536513 10 1 0 2.156505 -1.165019 -1.560695 11 1 0 2.901694 -1.155831 0.039087 12 6 0 2.040271 0.773411 -0.536185 13 1 0 2.156668 1.165774 -1.560168 14 1 0 2.901572 1.155884 0.039736 15 6 0 -2.325405 0.000003 0.335053 16 6 0 -0.427688 0.779402 -0.802543 17 6 0 -0.427689 -0.779271 -0.802688 18 1 0 -3.388315 -0.000056 0.058561 19 1 0 -0.404692 1.233929 -1.810701 20 1 0 -0.404912 -1.233594 -1.810939 21 1 0 -2.106985 0.000023 1.412254 22 8 0 -1.722382 -1.152079 -0.283219 23 8 0 -1.722516 1.152069 -0.283346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514351 0.000000 3 C 2.405660 1.341372 0.000000 4 C 2.604749 2.405652 1.514341 0.000000 5 H 1.107135 2.187926 3.353841 3.711132 0.000000 6 H 2.244821 1.078184 2.162348 3.444043 2.457240 7 H 3.444052 2.162349 1.078184 2.244811 4.319053 8 H 3.711132 3.353828 2.187909 1.107136 4.816875 9 C 1.554471 2.471519 2.860563 2.538640 2.217038 10 H 2.196542 3.442165 3.869719 3.300847 2.560047 11 H 2.183457 2.752772 3.267834 3.284710 2.529127 12 C 2.538646 2.860533 2.471464 1.554484 3.516348 13 H 3.300980 3.869765 3.442148 2.196589 4.216814 14 H 3.284585 3.267623 2.752565 2.183451 4.187037 15 C 3.324274 3.208944 3.208880 3.324114 3.877246 16 C 2.544118 2.884944 2.496437 1.553255 3.513769 17 C 1.553256 2.496377 2.884912 2.544124 2.199692 18 H 4.313774 4.283744 4.283717 4.313681 4.751839 19 H 3.369399 3.924144 3.476958 2.219430 4.280756 20 H 2.219479 3.476940 3.924178 3.369519 2.537638 21 H 3.381700 2.789813 2.789654 3.381408 3.915041 22 O 2.480561 2.949399 3.433598 3.486337 2.768301 23 O 3.486503 3.433912 2.949737 2.480647 4.331642 6 7 8 9 10 6 H 0.000000 7 H 2.619163 0.000000 8 H 4.319037 2.457217 0.000000 9 C 3.291710 3.858227 3.516365 0.000000 10 H 4.226621 4.895778 4.216694 1.102744 0.000000 11 H 3.309759 4.124270 4.187206 1.104448 1.764849 12 C 3.858183 3.291646 2.217078 1.546525 2.195596 13 H 4.895805 4.226555 2.560060 2.195609 2.330793 14 H 4.124013 3.309540 2.529230 2.189727 2.916007 15 C 3.717880 3.717753 3.876952 4.518477 5.003864 16 C 3.886980 3.320579 2.199671 2.927797 3.321689 17 C 3.320510 3.886934 3.513757 2.482299 2.720558 18 H 4.710403 4.710333 4.751638 5.515567 5.892721 19 H 4.951060 4.248584 2.537629 3.410237 3.518122 20 H 4.248522 4.951071 4.280864 2.795571 2.574526 21 H 3.078834 3.078533 3.914537 4.647077 5.326640 22 O 3.451887 4.236765 4.331438 3.790181 4.083856 23 O 4.237140 3.452265 2.768284 4.234281 4.695458 11 12 13 14 15 11 H 0.000000 12 C 2.189740 0.000000 13 H 2.915910 1.102741 0.000000 14 H 2.311715 1.104450 1.764844 0.000000 15 C 5.361540 4.518445 5.003985 5.361395 0.000000 16 C 3.941859 2.482298 2.720694 3.454728 2.345830 17 C 3.454732 2.927913 3.322029 3.941888 2.345858 18 H 6.395343 5.515571 5.892901 6.395251 1.098283 19 H 4.479381 2.795409 2.574486 3.789669 3.133045 20 H 3.789761 3.410570 3.518742 4.479670 3.132944 21 H 5.320569 4.646964 5.326632 5.320288 1.099122 22 O 4.635297 4.234272 4.695750 5.178025 1.439858 23 O 5.178193 3.790234 4.083936 4.635363 1.439843 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 3.180309 3.180288 0.000000 19 H 1.106122 2.251576 3.730800 0.000000 20 H 2.251563 1.106119 3.730595 2.467523 0.000000 21 H 2.886658 2.886746 1.863945 3.848086 3.848095 22 O 2.382551 1.443975 2.054094 3.124507 2.018985 23 O 1.443962 2.382513 2.054064 2.018954 3.124261 21 22 23 21 H 0.000000 22 O 2.085638 0.000000 23 O 2.085686 2.304148 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 0.723979 -1.302388 0.098762 2 6 0 0.600341 -0.670910 1.469604 3 6 0 0.600296 0.670462 1.469808 4 6 0 0.723850 1.302361 0.099163 5 1 0 0.707076 -2.408459 0.144255 6 1 0 0.522218 -1.309939 2.334485 7 1 0 0.522106 1.309224 2.334880 8 1 0 0.706786 2.408416 0.144998 9 6 0 2.040290 -0.773114 -0.536513 10 1 0 2.156505 -1.165019 -1.560695 11 1 0 2.901694 -1.155832 0.039087 12 6 0 2.040271 0.773411 -0.536185 13 1 0 2.156668 1.165774 -1.560168 14 1 0 2.901572 1.155883 0.039736 15 6 0 -2.325405 0.000003 0.335053 16 6 0 -0.427688 0.779402 -0.802543 17 6 0 -0.427689 -0.779271 -0.802688 18 1 0 -3.388315 -0.000056 0.058561 19 1 0 -0.404692 1.233929 -1.810701 20 1 0 -0.404912 -1.233594 -1.810939 21 1 0 -2.106985 0.000023 1.412254 22 8 0 -1.722382 -1.152079 -0.283219 23 8 0 -1.722516 1.152069 -0.283346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270250 1.1691486 1.0616813 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 673.4233185383 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= 8.88D-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) = -500.580889057 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -- -19.14338 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86887 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078222 0.358591 -0.042522 0.006092 0.369029 -0.044143 2 C 0.358591 4.947621 0.660055 -0.042524 -0.036215 0.369106 3 C -0.042522 0.660055 4.947637 0.358598 0.005950 -0.046766 4 C 0.006092 -0.042524 0.358598 5.078245 0.000119 0.005174 5 H 0.369029 -0.036215 0.005950 0.000119 0.605003 -0.005898 6 H -0.044143 0.369106 -0.046766 0.005174 -0.005898 0.589127 7 H 0.005173 -0.046766 0.369106 -0.044145 -0.000128 -0.006060 8 H 0.000119 0.005950 -0.036217 0.369028 0.000002 -0.000128 9 C 0.324323 -0.031763 -0.031479 -0.043306 -0.035483 0.003128 10 H -0.035460 0.005332 0.000989 0.001162 -0.001910 -0.000189 11 H -0.025616 -0.004829 0.002185 0.001585 -0.002447 0.000595 12 C -0.043305 -0.031480 -0.031768 0.324310 0.005143 -0.000074 13 H 0.001163 0.000989 0.005332 -0.035453 -0.000145 0.000019 14 H 0.001583 0.002186 -0.004830 -0.025619 -0.000131 -0.000019 15 C -0.000431 -0.000450 -0.000447 -0.000436 -0.000357 -0.000157 16 C -0.047075 -0.027359 -0.026565 0.340645 0.005010 0.000100 17 C 0.340652 -0.026570 -0.027356 -0.047076 -0.035640 0.002318 18 H -0.000393 0.000436 0.000436 -0.000393 -0.000002 -0.000003 19 H 0.002811 0.000678 0.005473 -0.057031 -0.000145 0.000017 20 H -0.057025 0.005473 0.000678 0.002812 -0.003874 -0.000168 21 H 0.002878 0.001983 0.001991 0.002878 0.000105 0.000418 22 O -0.050867 0.005857 -0.001085 0.000024 0.000563 0.000197 23 O 0.000028 -0.001083 0.005849 -0.050852 -0.000059 -0.000030 7 8 9 10 11 12 1 C 0.005173 0.000119 0.324323 -0.035460 -0.025616 -0.043305 2 C -0.046766 0.005950 -0.031763 0.005332 -0.004829 -0.031480 3 C 0.369106 -0.036217 -0.031479 0.000989 0.002185 -0.031768 4 C -0.044145 0.369028 -0.043306 0.001162 0.001585 0.324310 5 H -0.000128 0.000002 -0.035483 -0.001910 -0.002447 0.005143 6 H -0.006060 -0.000128 0.003128 -0.000189 0.000595 -0.000074 7 H 0.589129 -0.005898 -0.000074 0.000019 -0.000019 0.003128 8 H -0.005898 0.605001 0.005142 -0.000145 -0.000131 -0.035476 9 C -0.000074 0.005142 5.119564 0.360644 0.365772 0.350663 10 H 0.000019 -0.000145 0.360644 0.608070 -0.037342 -0.033266 11 H -0.000019 -0.000131 0.365772 -0.037342 0.590342 -0.031501 12 C 0.003128 -0.035476 0.350663 -0.033266 -0.031501 5.119572 13 H -0.000189 -0.001911 -0.033264 -0.008949 0.004491 0.360641 14 H 0.000596 -0.002446 -0.031501 0.004492 -0.010915 0.365771 15 C -0.000157 -0.000358 -0.000067 -0.000004 0.000002 -0.000067 16 C 0.002318 -0.035645 -0.015263 0.001408 0.000212 -0.036237 17 C 0.000099 0.005011 -0.036241 -0.004650 0.003857 -0.015261 18 H -0.000003 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H -0.000168 -0.003873 0.000281 -0.000351 0.000020 0.000328 20 H 0.000017 -0.000145 0.000328 0.005101 -0.000217 0.000281 21 H 0.000419 0.000106 -0.000109 -0.000003 0.000002 -0.000109 22 O -0.000030 -0.000059 0.002987 0.000057 -0.000063 0.000217 23 O 0.000197 0.000564 0.000216 0.000001 0.000001 0.002987 13 14 15 16 17 18 1 C 0.001163 0.001583 -0.000431 -0.047075 0.340652 -0.000393 2 C 0.000989 0.002186 -0.000450 -0.027359 -0.026570 0.000436 3 C 0.005332 -0.004830 -0.000447 -0.026565 -0.027356 0.000436 4 C -0.035453 -0.025619 -0.000436 0.340645 -0.047076 -0.000393 5 H -0.000145 -0.000131 -0.000357 0.005010 -0.035640 -0.000002 6 H 0.000019 -0.000019 -0.000157 0.000100 0.002318 -0.000003 7 H -0.000189 0.000596 -0.000157 0.002318 0.000099 -0.000003 8 H -0.001911 -0.002446 -0.000358 -0.035645 0.005011 -0.000002 9 C -0.033264 -0.031501 -0.000067 -0.015263 -0.036241 0.000013 10 H -0.008949 0.004492 -0.000004 0.001408 -0.004650 0.000000 11 H 0.004491 -0.010915 0.000002 0.000212 0.003857 0.000000 12 C 0.360641 0.365771 -0.000067 -0.036237 -0.015261 0.000013 13 H 0.608063 -0.037342 -0.000004 -0.004649 0.001407 0.000000 14 H -0.037342 0.590346 0.000002 0.003857 0.000212 0.000000 15 C -0.000004 0.000002 4.664987 -0.054766 -0.054769 0.363674 16 C -0.004649 0.003857 -0.054766 4.900728 0.324464 0.003503 17 C 0.001407 0.000212 -0.054769 0.324464 4.900748 0.003500 18 H 0.000000 0.000000 0.363674 0.003503 0.003500 0.608289 19 H 0.005100 -0.000217 0.006336 0.365944 -0.032266 0.000139 20 H -0.000350 0.000020 0.006335 -0.032271 0.365938 0.000139 21 H -0.000003 0.000002 0.353341 0.000778 0.000784 -0.058011 22 O 0.000001 0.000001 0.254591 -0.036108 0.239120 -0.033405 23 O 0.000057 -0.000063 0.254604 0.239130 -0.036119 -0.033406 19 20 21 22 23 1 C 0.002811 -0.057025 0.002878 -0.050867 0.000028 2 C 0.000678 0.005473 0.001983 0.005857 -0.001083 3 C 0.005473 0.000678 0.001991 -0.001085 0.005849 4 C -0.057031 0.002812 0.002878 0.000024 -0.050852 5 H -0.000145 -0.003874 0.000105 0.000563 -0.000059 6 H 0.000017 -0.000168 0.000418 0.000197 -0.000030 7 H -0.000168 0.000017 0.000419 -0.000030 0.000197 8 H -0.003873 -0.000145 0.000106 -0.000059 0.000564 9 C 0.000281 0.000328 -0.000109 0.002987 0.000216 10 H -0.000351 0.005101 -0.000003 0.000057 0.000001 11 H 0.000020 -0.000217 0.000002 -0.000063 0.000001 12 C 0.000328 0.000281 -0.000109 0.000217 0.002987 13 H 0.005100 -0.000350 -0.000003 0.000001 0.000057 14 H -0.000217 0.000020 0.000002 0.000001 -0.000063 15 C 0.006336 0.006335 0.353341 0.254591 0.254604 16 C 0.365944 -0.032271 0.000778 -0.036108 0.239130 17 C -0.032266 0.365938 0.000784 0.239120 -0.036119 18 H 0.000139 0.000139 -0.058011 -0.033405 -0.033406 19 H 0.615798 -0.004907 -0.000474 0.002222 -0.042977 20 H -0.004907 0.615805 -0.000474 -0.042977 0.002221 21 H -0.000474 -0.000474 0.656814 -0.049131 -0.049120 22 O 0.002222 -0.042977 -0.049131 8.276417 -0.048525 23 O -0.042977 0.002221 -0.049120 -0.048525 8.276368 Mulliken charges: 1 1 C -0.143830 2 C -0.115219 3 C -0.115243 4 C -0.143839 5 H 0.131512 6 H 0.133436 7 H 0.133436 8 H 0.131513 9 C -0.274511 10 H 0.134997 11 H 0.144016 12 C -0.274508 13 H 0.134998 14 H 0.144016 15 C 0.208597 16 C 0.127842 17 C 0.127839 18 H 0.145475 19 H 0.137263 20 H 0.137261 21 H 0.134937 22 O -0.520002 23 O -0.519986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012318 2 C 0.018217 3 C 0.018192 4 C -0.012326 9 C 0.004502 12 C 0.004506 15 C 0.489010 16 C 0.265105 17 C 0.265100 22 O -0.520002 23 O -0.519986 Electronic spatial extent (au): = 1341.4503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7065 Y= 0.0002 Z= 0.1966 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= -2.0699 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= -2.0699 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7801 YYY= -0.0009 ZZZ= -1.9853 XYY= 6.9838 XXY= -0.0015 XXZ= 3.5929 XZZ= -5.4077 YZZ= 0.0005 YYZ= 1.8680 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7437 YYYY= -449.8656 ZZZZ= -349.8604 XXXY= 0.0019 XXXZ= -5.3203 YYYX= -0.0035 YYYZ= -0.0024 ZZZX= 2.1399 ZZZY= 0.0003 XXYY= -251.3967 XXZZ= -221.3080 YYZZ= -127.8328 XXYZ= 0.0010 YYXZ= 1.2544 ZZXY= 0.0017 N-N= 6.734233185383D+02 E-N=-2.512065478258D+03 KE= 4.958027327313D+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 0.001137209 -0.001540941 -0.004366890 2 6 -0.000436583 0.003017394 -0.006774897 3 6 -0.000450337 -0.003019777 -0.006774238 4 6 0.001142033 0.001545216 -0.004366669 5 1 -0.000215305 0.008753292 -0.001311731 6 1 -0.000525389 0.000148404 0.007337273 7 1 -0.000524845 -0.000150707 0.007337888 8 1 -0.000209823 -0.008752881 -0.001316175 9 6 0.008724893 -0.008363333 -0.000688081 10 1 -0.001662050 0.000833183 0.002906822 11 1 -0.005075742 0.001276187 -0.003088898 12 6 0.008725061 0.008366611 -0.000677763 13 1 -0.001665425 -0.000835418 0.002904384 14 1 -0.005076919 -0.001273859 -0.003090844 15 6 0.020027887 -0.000005423 -0.023116710 16 6 -0.013407868 0.006352176 0.003676026 17 6 -0.013405793 -0.006358989 0.003686460 18 1 0.001550738 0.000000654 0.008277461 19 1 0.006646168 -0.005533157 0.005125683 20 1 0.006650068 0.005529446 0.005123582 21 1 -0.007758878 0.000003908 -0.001547293 22 8 -0.002096129 0.012023810 0.005366462 23 8 -0.002092972 -0.012015797 0.005378147 ------------------------------------------------------------------- Cartesian Forces: Max 0.023116710 RMS 0.006489380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946354 RMS 0.002958306 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 --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61194362D-03 EMin= 3.63940657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204503 RMS(Int)= 0.00079932 Iteration 2 RMS(Cart)= 0.00077158 RMS(Int)= 0.00031595 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 -0.00007 0.00000 -0.00161 -0.00174 2.85997 R2 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R3 2.93752 0.00090 0.00000 0.00465 0.00464 2.94216 R4 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R5 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R6 2.03747 0.00584 0.00000 0.01578 0.01578 2.05325 R7 2.86169 -0.00007 0.00000 -0.00159 -0.00172 2.85997 R8 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R9 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93755 0.00090 0.00000 0.00463 0.00462 2.94217 R11 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R12 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R13 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R15 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07459 R16 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R17 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R18 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R19 2.72094 -0.01394 0.00000 -0.03393 -0.03379 2.68714 R20 2.72091 -0.01395 0.00000 -0.03393 -0.03379 2.68711 R21 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R22 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72869 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R24 2.09026 -0.00680 0.00000 -0.02015 -0.02015 2.07011 R25 2.72872 -0.00601 0.00000 -0.01529 -0.01533 2.71339 A1 1.95860 0.00058 0.00000 0.00291 0.00281 1.96141 A2 1.87245 0.00144 0.00000 0.01368 0.01368 1.88614 A3 1.90116 -0.00118 0.00000 0.00103 0.00110 1.90226 A4 1.94967 -0.00169 0.00000 -0.01086 -0.01083 1.93884 A5 1.92729 -0.00052 0.00000 -0.01257 -0.01264 1.91465 A6 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A7 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A8 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A9 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A10 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A11 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A12 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A13 1.95858 0.00058 0.00000 0.00293 0.00283 1.96141 A14 1.87239 0.00144 0.00000 0.01370 0.01371 1.88610 A15 1.90124 -0.00118 0.00000 0.00101 0.00107 1.90231 A16 1.94971 -0.00169 0.00000 -0.01089 -0.01086 1.93885 A17 1.92726 -0.00052 0.00000 -0.01256 -0.01263 1.91463 A18 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A19 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91540 A20 1.90654 0.00021 0.00000 0.00168 0.00173 1.90828 A21 1.91813 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85834 A23 1.93434 0.00068 0.00000 0.00216 0.00204 1.93638 A24 1.92455 0.00121 0.00000 0.01305 0.01299 1.93754 A25 1.91811 -0.00160 0.00000 -0.01081 -0.01082 1.90729 A26 1.92607 -0.00037 0.00000 -0.01059 -0.01063 1.91544 A27 1.90652 0.00021 0.00000 0.00167 0.00173 1.90825 A28 1.93436 0.00067 0.00000 0.00215 0.00203 1.93639 A29 1.92453 0.00121 0.00000 0.01307 0.01301 1.93754 A30 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85835 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.87253 0.00105 0.00000 0.01729 0.01662 1.88915 A33 1.87250 0.00105 0.00000 0.01728 0.01661 1.88912 A34 1.91519 0.00088 0.00000 0.00916 0.00888 1.92407 A35 1.91527 0.00088 0.00000 0.00910 0.00883 1.92410 A36 1.85504 0.00453 0.00000 0.02618 0.02586 1.88089 A37 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A38 1.95557 -0.00292 0.00000 -0.03972 -0.04117 1.91440 A39 1.94891 0.00294 0.00000 0.03683 0.03673 1.98564 A40 1.99417 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A41 1.83187 -0.00147 0.00000 0.00241 0.00217 1.83404 A42 1.81348 0.00193 0.00000 0.04131 0.04210 1.85558 A43 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A44 1.95564 -0.00292 0.00000 -0.03975 -0.04120 1.91444 A45 1.94880 0.00295 0.00000 0.03688 0.03678 1.98558 A46 1.99415 -0.00023 0.00000 -0.02972 -0.03104 1.96311 A47 1.83190 -0.00147 0.00000 0.00238 0.00214 1.83404 A48 1.81351 0.00193 0.00000 0.04132 0.04210 1.85561 A49 1.90012 -0.00070 0.00000 -0.01051 -0.01028 1.88984 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01029 1.88983 D1 -3.12913 0.00029 0.00000 0.00536 0.00544 -3.12370 D2 0.01231 0.00022 0.00000 0.00746 0.00753 0.01984 D3 1.00622 0.00105 0.00000 0.00769 0.00774 1.01396 D4 -2.13552 0.00098 0.00000 0.00979 0.00983 -2.12569 D5 -0.98954 -0.00082 0.00000 -0.00793 -0.00796 -0.99750 D6 2.15191 -0.00089 0.00000 -0.00584 -0.00587 2.14604 D7 -3.09381 0.00029 0.00000 0.00639 0.00621 -3.08759 D8 1.15822 0.00044 0.00000 0.00522 0.00509 1.16331 D9 -0.95537 -0.00018 0.00000 -0.00518 -0.00523 -0.96061 D10 1.03605 -0.00034 0.00000 0.00033 0.00033 1.03638 D11 -0.99511 -0.00019 0.00000 -0.00084 -0.00079 -0.99590 D12 -3.10870 -0.00081 0.00000 -0.01125 -0.01112 -3.11982 D13 -1.06428 0.00033 0.00000 0.01742 0.01752 -1.04676 D14 -3.09544 0.00048 0.00000 0.01625 0.01640 -3.07904 D15 1.07415 -0.00014 0.00000 0.00585 0.00607 1.08022 D16 0.93861 0.00086 0.00000 0.00919 0.00915 0.94776 D17 -3.11066 -0.00161 0.00000 -0.06357 -0.06292 3.10961 D18 -1.08444 0.00085 0.00000 -0.01338 -0.01352 -1.09796 D19 3.09693 0.00044 0.00000 0.00524 0.00513 3.10206 D20 -0.95234 -0.00202 0.00000 -0.06752 -0.06694 -1.01928 D21 1.07388 0.00043 0.00000 -0.01733 -0.01755 1.05633 D22 -1.07143 -0.00100 0.00000 -0.01071 -0.01085 -1.08229 D23 1.16249 -0.00346 0.00000 -0.08347 -0.08292 1.07956 D24 -3.09448 -0.00101 0.00000 -0.03328 -0.03353 -3.12801 D25 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D26 3.14141 -0.00007 0.00000 0.00232 0.00224 -3.13954 D27 -3.14140 0.00007 0.00000 -0.00235 -0.00227 3.13951 D28 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D29 3.12905 -0.00028 0.00000 -0.00526 -0.00533 3.12372 D30 -1.00631 -0.00105 0.00000 -0.00759 -0.00764 -1.01395 D31 0.98944 0.00082 0.00000 0.00803 0.00806 0.99750 D32 -0.01235 -0.00022 0.00000 -0.00745 -0.00752 -0.01986 D33 2.13549 -0.00098 0.00000 -0.00978 -0.00983 2.12566 D34 -2.15195 0.00089 0.00000 0.00584 0.00587 -2.14608 D35 0.95557 0.00018 0.00000 0.00515 0.00520 0.96077 D36 3.09405 -0.00029 0.00000 -0.00645 -0.00627 3.08778 D37 -1.15797 -0.00044 0.00000 -0.00527 -0.00514 -1.16311 D38 3.10886 0.00081 0.00000 0.01124 0.01111 3.11998 D39 -1.03584 0.00034 0.00000 -0.00036 -0.00036 -1.03620 D40 0.99532 0.00019 0.00000 0.00082 0.00077 0.99609 D41 -1.07401 0.00014 0.00000 -0.00586 -0.00608 -1.08009 D42 1.06447 -0.00033 0.00000 -0.01746 -0.01755 1.04692 D43 3.09564 -0.00048 0.00000 -0.01628 -0.01643 3.07921 D44 -0.93840 -0.00086 0.00000 -0.00918 -0.00914 -0.94754 D45 3.11090 0.00161 0.00000 0.06356 0.06291 -3.10938 D46 1.08469 -0.00084 0.00000 0.01339 0.01353 1.09822 D47 -3.09673 -0.00044 0.00000 -0.00525 -0.00513 -3.10186 D48 0.95256 0.00202 0.00000 0.06750 0.06692 1.01948 D49 -1.07365 -0.00043 0.00000 0.01733 0.01754 -1.05611 D50 1.07160 0.00100 0.00000 0.01073 0.01088 1.08248 D51 -1.16229 0.00346 0.00000 0.08347 0.08293 -1.07936 D52 3.09469 0.00101 0.00000 0.03331 0.03355 3.12824 D53 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D54 -2.13369 0.00110 0.00000 0.01925 0.01924 -2.11445 D55 2.10256 0.00001 0.00000 0.00348 0.00342 2.10598 D56 2.13338 -0.00110 0.00000 -0.01922 -0.01921 2.11417 D57 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D58 -2.04712 -0.00109 0.00000 -0.01574 -0.01579 -2.06291 D59 -2.10286 -0.00001 0.00000 -0.00347 -0.00340 -2.10627 D60 2.04675 0.00109 0.00000 0.01578 0.01583 2.06259 D61 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D62 2.42464 0.00415 0.00000 0.02295 0.02336 2.44800 D63 -1.64407 -0.00378 0.00000 -0.04780 -0.04796 -1.69203 D64 0.42574 0.00030 0.00000 -0.01730 -0.01713 0.40861 D65 -2.42484 -0.00415 0.00000 -0.02293 -0.02333 -2.44818 D66 1.64383 0.00379 0.00000 0.04787 0.04803 1.69186 D67 -0.42592 -0.00030 0.00000 0.01733 0.01716 -0.40876 D68 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D69 -2.21250 0.00402 0.00000 0.07970 0.07935 -2.13315 D70 2.09571 0.00271 0.00000 0.04310 0.04297 2.13869 D71 2.21214 -0.00402 0.00000 -0.07969 -0.07934 2.13280 D72 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00019 D73 -1.97519 -0.00132 0.00000 -0.03657 -0.03636 -2.01155 D74 -2.09612 -0.00270 0.00000 -0.04308 -0.04295 -2.13907 D75 1.97471 0.00132 0.00000 0.03663 0.03641 2.01112 D76 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00023 D77 -1.81321 -0.00154 0.00000 -0.03118 -0.03129 -1.84449 D78 0.25958 -0.00073 0.00000 -0.01462 -0.01435 0.24523 D79 2.35886 -0.00077 0.00000 -0.02827 -0.02903 2.32983 D80 1.81359 0.00154 0.00000 0.03113 0.03124 1.84483 D81 -0.25914 0.00073 0.00000 0.01456 0.01429 -0.24485 D82 -2.35843 0.00077 0.00000 0.02821 0.02898 -2.32945 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178877 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.146840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729577 -1.291129 0.110266 2 6 0 0.622002 -0.668182 1.485340 3 6 0 0.621905 0.667699 1.485544 4 6 0 0.729442 1.291087 0.110666 5 1 0 0.708747 -2.383676 0.145424 6 1 0 0.554424 -1.290740 2.373267 7 1 0 0.554243 1.289974 2.373664 8 1 0 0.708476 2.383621 0.146156 9 6 0 2.041684 -0.776879 -0.551505 10 1 0 2.119849 -1.169131 -1.573883 11 1 0 2.903292 -1.169656 -0.001452 12 6 0 2.041656 0.777185 -0.551173 13 1 0 2.119968 1.169885 -1.573368 14 1 0 2.903160 1.169755 -0.000808 15 6 0 -2.343627 0.000019 0.289905 16 6 0 -0.435117 0.775122 -0.768963 17 6 0 -0.435119 -0.775014 -0.769097 18 1 0 -3.401483 -0.000016 0.015741 19 1 0 -0.349460 1.194045 -1.777522 20 1 0 -0.349659 -1.193749 -1.777752 21 1 0 -2.201643 0.000058 1.375093 22 8 0 -1.734575 -1.148686 -0.285897 23 8 0 -1.734674 1.148706 -0.285997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513428 0.000000 3 C 2.395828 1.335881 0.000000 4 C 2.582217 2.395832 1.513429 0.000000 5 H 1.093310 2.178490 3.333819 3.674986 0.000000 6 H 2.269769 1.086536 2.151300 3.437416 2.486284 7 H 3.437413 2.151298 1.086536 2.269770 4.299375 8 H 3.674986 3.333826 2.178496 1.093311 4.767296 9 C 1.556927 2.485166 2.872655 2.537111 2.200961 10 H 2.187259 3.442869 3.870126 3.289926 2.534235 11 H 2.179971 2.768811 3.285081 3.285339 2.512259 12 C 2.537120 2.872611 2.485135 1.556930 3.500419 13 H 3.290045 3.870153 3.442865 2.187286 4.192086 14 H 3.285232 3.284864 2.768650 2.179953 4.178959 15 C 3.338250 3.266575 3.266456 3.338074 3.875546 16 C 2.529614 2.877935 2.492316 1.547955 3.481743 17 C 1.547957 2.492269 2.877869 2.529617 2.175447 18 H 4.329152 4.335273 4.335184 4.329030 4.753171 19 H 3.302144 3.880451 3.445024 2.176855 4.197334 20 H 2.176889 3.445013 3.880467 3.302271 2.496949 21 H 3.443690 2.903733 2.903510 3.443369 3.957858 22 O 2.499856 2.986908 3.462695 3.490149 2.771472 23 O 3.490323 3.463039 2.987172 2.499897 4.316729 6 7 8 9 10 6 H 0.000000 7 H 2.580714 0.000000 8 H 4.299382 2.486291 0.000000 9 C 3.321188 3.878269 3.500419 0.000000 10 H 4.247981 4.907285 4.191963 1.097829 0.000000 11 H 3.342325 4.148371 4.179088 1.095080 1.756793 12 C 3.878212 3.321147 2.200970 1.554064 2.200045 13 H 4.907293 4.247937 2.534211 2.200050 2.339016 14 H 4.148112 3.342152 2.512310 2.198816 2.925496 15 C 3.795413 3.795219 3.875249 4.532383 4.976267 16 C 3.888520 3.334667 2.175434 2.930962 3.309965 17 C 3.334610 3.888439 3.481734 2.486344 2.707558 18 H 4.782583 4.782430 4.752946 5.527508 5.863347 19 H 4.921404 4.249497 2.496969 3.332451 3.423968 20 H 4.249439 4.921399 4.197457 2.719556 2.478031 21 H 3.202877 3.202488 3.957328 4.724535 5.360854 22 O 3.511531 4.273057 4.316522 3.803804 4.063977 23 O 4.273472 3.511822 2.771417 4.247264 4.678501 11 12 13 14 15 11 H 0.000000 12 C 2.198818 0.000000 13 H 2.925400 1.097828 0.000000 14 H 2.339411 1.095080 1.756796 0.000000 15 C 5.383603 4.532340 4.976349 5.383453 0.000000 16 C 3.939062 2.486331 2.707649 3.448172 2.316116 17 C 3.448190 2.931080 3.310280 3.939099 2.316152 18 H 6.412374 5.527494 5.863476 6.412266 1.092806 19 H 4.395668 2.719400 2.477970 3.706324 3.110732 20 H 3.706415 3.332787 3.424558 4.395965 3.110658 21 H 5.415114 4.724406 5.360805 5.414822 1.094437 22 O 4.646629 4.247266 4.678766 5.192786 1.421976 23 O 5.192928 3.803816 4.063993 4.646642 1.421960 16 17 18 19 20 16 C 0.000000 17 C 1.550136 0.000000 18 H 3.164794 3.164791 0.000000 19 H 1.095457 2.213922 3.735829 0.000000 20 H 2.213914 1.095458 3.735672 2.387795 0.000000 21 H 2.884148 2.884249 1.813134 3.846448 3.846485 22 O 2.371283 1.435862 2.046707 3.103527 2.036088 23 O 1.435851 2.371271 2.046670 2.036055 3.103336 21 22 23 21 H 0.000000 22 O 2.072837 0.000000 23 O 2.072841 2.297392 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 0.730822 -1.291124 0.103526 2 6 0 0.631415 -0.668196 1.479224 3 6 0 0.631308 0.667685 1.479446 4 6 0 0.730667 1.291093 0.103961 5 1 0 0.710211 -2.383671 0.138793 6 1 0 0.569120 -1.290766 2.367528 7 1 0 0.568919 1.289948 2.367960 8 1 0 0.709903 2.383625 0.139589 9 6 0 2.038969 -0.776853 -0.566023 10 1 0 2.111061 -1.169091 -1.588853 11 1 0 2.903834 -1.169630 -0.021105 12 6 0 2.038929 0.777211 -0.565671 13 1 0 2.111162 1.169924 -1.588307 14 1 0 2.903685 1.169781 -0.020430 15 6 0 -2.341271 -0.000006 0.301441 16 6 0 -0.439094 0.775129 -0.768738 17 6 0 -0.439084 -0.775007 -0.768893 18 1 0 -3.400738 -0.000046 0.033568 19 1 0 -0.359436 1.194066 -1.777783 20 1 0 -0.359615 -1.193729 -1.778044 21 1 0 -2.192841 0.000021 1.385766 22 8 0 -1.735642 -1.148698 -0.277985 23 8 0 -1.735762 1.148695 -0.278054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391921 1.1590124 1.0566825 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 674.1479353230 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= 9.05D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000008 -0.003123 -0.000004 Ang= -0.36 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) = -500.585294523 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113578 -0.000416852 0.000886103 2 6 -0.000051624 -0.003884110 -0.001277027 3 6 -0.000052931 0.003884963 -0.001275068 4 6 0.000114684 0.000417350 0.000885640 5 1 0.000084004 -0.000380102 -0.000025807 6 1 -0.000087369 0.001079415 0.000857746 7 1 -0.000086817 -0.001079483 0.000857345 8 1 0.000085112 0.000379949 -0.000025195 9 6 0.000730816 -0.001048459 -0.000627093 10 1 -0.000552900 0.000229038 0.000031052 11 1 -0.000693315 0.000213147 0.000187826 12 6 0.000730462 0.001048947 -0.000623579 13 1 -0.000554482 -0.000229046 0.000030661 14 1 -0.000692815 -0.000213687 0.000186692 15 6 0.007297762 -0.000003068 -0.008429951 16 6 -0.005339781 0.002323009 0.001612279 17 6 -0.005340334 -0.002322995 0.001617455 18 1 -0.002176816 -0.000001330 0.002023193 19 1 0.001180205 -0.000409799 -0.000774976 20 1 0.001181075 0.000408397 -0.000774784 21 1 -0.002039622 -0.000000109 0.002533141 22 8 0.003074213 0.005436146 0.001060264 23 8 0.003076895 -0.005431323 0.001064083 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429951 RMS 0.002241624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067625 RMS 0.000916460 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= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3728D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08804551D-04 EMin= 3.65913002D-03 Quartic linear search produced a step of 0.16916. Iteration 1 RMS(Cart)= 0.00719042 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R2 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R3 2.94216 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R4 2.92521 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R5 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R6 2.05325 0.00009 0.00267 -0.00136 0.00131 2.05456 R7 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R8 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92521 -0.00016 -0.00169 0.00067 -0.00101 2.92420 R12 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R13 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R14 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R15 2.07459 -0.00015 -0.00157 0.00045 -0.00112 2.07347 R16 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R17 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R18 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R19 2.68714 -0.00398 -0.00572 -0.00942 -0.01509 2.67206 R20 2.68711 -0.00398 -0.00572 -0.00940 -0.01507 2.67204 R21 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93187 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07110 R23 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71339 -0.00507 -0.00259 -0.01318 -0.01579 2.69760 A1 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96458 A2 1.88614 0.00029 0.00231 0.00020 0.00250 1.88864 A3 1.90226 -0.00003 0.00019 -0.00153 -0.00133 1.90093 A4 1.93884 0.00019 -0.00183 0.00175 -0.00008 1.93876 A5 1.91465 0.00035 -0.00214 0.00408 0.00192 1.91657 A6 1.85720 -0.00085 0.00115 -0.00792 -0.00679 1.85041 A7 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A8 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A9 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A10 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A11 2.18077 -0.00140 -0.00411 -0.00871 -0.01281 2.16795 A12 2.10723 0.00143 0.00510 0.00592 0.01103 2.11826 A13 1.96141 -0.00001 0.00048 0.00272 0.00317 1.96459 A14 1.88610 0.00029 0.00232 0.00020 0.00251 1.88861 A15 1.90231 -0.00003 0.00018 -0.00154 -0.00134 1.90097 A16 1.93885 0.00019 -0.00184 0.00175 -0.00009 1.93877 A17 1.91463 0.00035 -0.00214 0.00409 0.00193 1.91657 A18 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A19 1.91540 -0.00019 -0.00180 -0.00203 -0.00383 1.91157 A20 1.90828 -0.00025 0.00029 -0.00370 -0.00340 1.90488 A21 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A22 1.85834 0.00031 0.00087 0.00500 0.00585 1.86419 A23 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A24 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93872 A25 1.90729 0.00017 -0.00183 0.00314 0.00130 1.90859 A26 1.91544 -0.00019 -0.00180 -0.00204 -0.00385 1.91159 A27 1.90825 -0.00025 0.00029 -0.00369 -0.00339 1.90486 A28 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93523 A29 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A30 1.85835 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A32 1.88915 0.00061 0.00281 0.00614 0.00876 1.89791 A33 1.88912 0.00061 0.00281 0.00616 0.00878 1.89790 A34 1.92407 0.00046 0.00150 0.00395 0.00537 1.92944 A35 1.92410 0.00046 0.00149 0.00397 0.00537 1.92946 A36 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91440 -0.00036 -0.00696 0.00027 -0.00697 1.90743 A39 1.98564 0.00004 0.00621 -0.00611 0.00010 1.98574 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00734 1.95579 A41 1.83404 -0.00064 0.00037 -0.00260 -0.00229 1.83174 A42 1.85558 0.00078 0.00712 0.00761 0.01489 1.87047 A43 1.91067 0.00037 -0.00060 0.00248 0.00185 1.91252 A44 1.91444 -0.00036 -0.00697 0.00026 -0.00698 1.90746 A45 1.98558 0.00004 0.00622 -0.00610 0.00011 1.98569 A46 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85561 0.00078 0.00712 0.00760 0.01488 1.87049 A49 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89156 A50 1.88983 0.00049 -0.00174 0.00340 0.00172 1.89154 D1 -3.12370 0.00003 0.00092 -0.00190 -0.00096 -3.12466 D2 0.01984 0.00001 0.00127 -0.00289 -0.00160 0.01824 D3 1.01396 -0.00042 0.00131 -0.00604 -0.00473 1.00923 D4 -2.12569 -0.00044 0.00166 -0.00703 -0.00536 -2.13105 D5 -0.99750 0.00044 -0.00135 0.00399 0.00265 -0.99486 D6 2.14604 0.00042 -0.00099 0.00301 0.00201 2.14805 D7 -3.08759 0.00032 0.00105 0.00671 0.00773 -3.07986 D8 1.16331 0.00021 0.00086 0.00397 0.00481 1.16812 D9 -0.96061 0.00027 -0.00088 0.00558 0.00469 -0.95592 D10 1.03638 0.00001 0.00006 0.00202 0.00208 1.03846 D11 -0.99590 -0.00011 -0.00013 -0.00072 -0.00084 -0.99674 D12 -3.11982 -0.00004 -0.00188 0.00089 -0.00096 -3.12078 D13 -1.04676 0.00000 0.00296 0.00094 0.00392 -1.04284 D14 -3.07904 -0.00012 0.00277 -0.00180 0.00100 -3.07804 D15 1.08022 -0.00006 0.00103 -0.00019 0.00088 1.08110 D16 0.94776 -0.00020 0.00155 -0.00418 -0.00264 0.94512 D17 3.10961 -0.00043 -0.01064 -0.00466 -0.01518 3.09443 D18 -1.09796 0.00033 -0.00229 0.00122 -0.00108 -1.09904 D19 3.10206 0.00000 0.00087 0.00085 0.00169 3.10375 D20 -1.01928 -0.00024 -0.01132 0.00037 -0.01085 -1.03013 D21 1.05633 0.00052 -0.00297 0.00625 0.00325 1.05958 D22 -1.08229 -0.00008 -0.00184 0.00054 -0.00133 -1.08361 D23 1.07956 -0.00031 -0.01403 0.00007 -0.01386 1.06570 D24 -3.12801 0.00045 -0.00567 0.00594 0.00023 -3.12777 D25 -0.00004 0.00000 -0.00001 0.00004 0.00002 -0.00001 D26 -3.13954 -0.00002 0.00038 -0.00106 -0.00069 -3.14023 D27 3.13951 0.00002 -0.00038 0.00109 0.00071 3.14023 D28 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D29 3.12372 -0.00002 -0.00090 0.00187 0.00095 3.12467 D30 -1.01395 0.00042 -0.00129 0.00600 0.00471 -1.00924 D31 0.99750 -0.00044 0.00136 -0.00403 -0.00266 0.99484 D32 -0.01986 -0.00001 -0.00127 0.00289 0.00161 -0.01826 D33 2.12566 0.00044 -0.00166 0.00703 0.00536 2.13102 D34 -2.14608 -0.00042 0.00099 -0.00300 -0.00200 -2.14808 D35 0.96077 -0.00027 0.00088 -0.00562 -0.00473 0.95604 D36 3.08778 -0.00032 -0.00106 -0.00676 -0.00779 3.08000 D37 -1.16311 -0.00021 -0.00087 -0.00401 -0.00486 -1.16798 D38 3.11998 0.00004 0.00188 -0.00094 0.00091 3.12089 D39 -1.03620 -0.00001 -0.00006 -0.00208 -0.00214 -1.03834 D40 0.99609 0.00010 0.00013 0.00066 0.00078 0.99687 D41 -1.08009 0.00006 -0.00103 0.00015 -0.00092 -1.08101 D42 1.04692 0.00000 -0.00297 -0.00099 -0.00397 1.04295 D43 3.07921 0.00012 -0.00278 0.00175 -0.00105 3.07816 D44 -0.94754 0.00020 -0.00155 0.00410 0.00256 -0.94498 D45 -3.10938 0.00043 0.01064 0.00458 0.01510 -3.09428 D46 1.09822 -0.00033 0.00229 -0.00132 0.00099 1.09921 D47 -3.10186 0.00000 -0.00087 -0.00092 -0.00177 -3.10363 D48 1.01948 0.00024 0.01132 -0.00044 0.01077 1.03025 D49 -1.05611 -0.00053 0.00297 -0.00633 -0.00334 -1.05944 D50 1.08248 0.00008 0.00184 -0.00062 0.00125 1.08373 D51 -1.07936 0.00031 0.01403 -0.00014 0.01379 -1.06557 D52 3.12824 -0.00045 0.00568 -0.00604 -0.00032 3.12792 D53 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D54 -2.11445 0.00015 0.00325 0.00147 0.00473 -2.10972 D55 2.10598 -0.00021 0.00058 -0.00315 -0.00259 2.10339 D56 2.11417 -0.00015 -0.00325 -0.00139 -0.00464 2.10954 D57 -0.00016 0.00000 0.00001 0.00005 0.00005 -0.00010 D58 -2.06291 -0.00036 -0.00267 -0.00458 -0.00726 -2.07017 D59 -2.10627 0.00021 -0.00058 0.00324 0.00268 -2.10359 D60 2.06259 0.00036 0.00268 0.00468 0.00737 2.06995 D61 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00011 D62 2.44800 0.00119 0.00395 0.00748 0.01155 2.45955 D63 -1.69203 -0.00109 -0.00811 -0.01014 -0.01831 -1.71034 D64 0.40861 -0.00004 -0.00290 -0.00299 -0.00587 0.40273 D65 -2.44818 -0.00119 -0.00395 -0.00742 -0.01148 -2.45966 D66 1.69186 0.00109 0.00813 0.01017 0.01836 1.71022 D67 -0.40876 0.00004 0.00290 0.00304 0.00592 -0.40284 D68 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00010 D69 -2.13315 0.00033 0.01342 -0.00079 0.01256 -2.12059 D70 2.13869 -0.00013 0.00727 -0.00741 -0.00016 2.13853 D71 2.13280 -0.00033 -0.01342 0.00091 -0.01244 2.12036 D72 -0.00019 0.00000 0.00000 0.00006 0.00007 -0.00013 D73 -2.01155 -0.00046 -0.00615 -0.00655 -0.01265 -2.02420 D74 -2.13907 0.00013 -0.00727 0.00753 0.00029 -2.13878 D75 2.01112 0.00046 0.00616 0.00668 0.01279 2.02392 D76 -0.00023 0.00000 0.00001 0.00007 0.00007 -0.00016 D77 -1.84449 -0.00018 -0.00529 0.00014 -0.00516 -1.84965 D78 0.24523 -0.00013 -0.00243 -0.00197 -0.00435 0.24089 D79 2.32983 -0.00029 -0.00491 -0.00174 -0.00680 2.32303 D80 1.84483 0.00018 0.00528 -0.00024 0.00505 1.84988 D81 -0.24485 0.00013 0.00242 0.00186 0.00422 -0.24063 D82 -2.32945 0.00029 0.00490 0.00163 0.00668 -2.32278 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029495 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729198 -1.294311 0.113589 2 6 0 0.621760 -0.669320 1.486583 3 6 0 0.621699 0.668878 1.486786 4 6 0 0.729098 1.294292 0.113980 5 1 0 0.709451 -2.386738 0.147321 6 1 0 0.552877 -1.280800 2.382917 7 1 0 0.552767 1.280082 2.383304 8 1 0 0.709260 2.386707 0.148038 9 6 0 2.037003 -0.778229 -0.554908 10 1 0 2.104858 -1.169100 -1.577915 11 1 0 2.898484 -1.171622 -0.008268 12 6 0 2.036978 0.778513 -0.554609 13 1 0 2.104928 1.169783 -1.577456 14 1 0 2.898387 1.171718 -0.007719 15 6 0 -2.334359 -0.000017 0.280357 16 6 0 -0.433472 0.775815 -0.765863 17 6 0 -0.433462 -0.775661 -0.766029 18 1 0 -3.397824 -0.000044 0.017922 19 1 0 -0.333936 1.187520 -1.776688 20 1 0 -0.334051 -1.187142 -1.776959 21 1 0 -2.213450 -0.000050 1.371928 22 8 0 -1.726520 -1.144020 -0.286352 23 8 0 -1.726606 1.144045 -0.286310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512373 0.000000 3 C 2.398195 1.338198 0.000000 4 C 2.588603 2.398194 1.512373 0.000000 5 H 1.093126 2.179642 3.337462 3.681233 0.000000 6 H 2.276208 1.087228 2.146865 3.436600 2.499100 7 H 3.436602 2.146866 1.087229 2.276208 4.297643 8 H 3.681233 3.337464 2.179644 1.093126 4.773445 9 C 1.556786 2.486456 2.875016 2.540348 2.200642 10 H 2.183874 3.441005 3.869149 3.289912 2.531057 11 H 2.176167 2.769541 3.287305 3.286625 2.508502 12 C 2.540350 2.874984 2.486428 1.556788 3.503406 13 H 3.289989 3.869164 3.440996 2.183888 4.191785 14 H 3.286547 3.287155 2.769422 2.176154 4.180680 15 C 3.329923 3.262145 3.262081 3.329818 3.870260 16 C 2.531928 2.876708 2.489829 1.547421 3.484526 17 C 1.547418 2.489792 2.876670 2.531930 2.176242 18 H 4.326267 4.331507 4.331464 4.326201 4.752132 19 H 3.295889 3.874294 3.439838 2.171651 4.191156 20 H 2.171671 3.439829 3.874313 3.295975 2.496153 21 H 3.452203 2.915387 2.915257 3.452005 3.967278 22 O 2.492607 2.980446 3.456118 3.483632 2.768822 23 O 3.483744 3.456337 2.980636 2.492648 4.311477 6 7 8 9 10 6 H 0.000000 7 H 2.560881 0.000000 8 H 4.297644 2.499105 0.000000 9 C 3.329568 3.882356 3.503407 0.000000 10 H 4.255504 4.909046 4.191703 1.097236 0.000000 11 H 3.351351 4.151247 4.180770 1.093491 1.758875 12 C 3.882317 3.329532 2.200645 1.556743 2.201127 13 H 4.909050 4.255466 2.531032 2.201129 2.338883 14 H 4.151072 3.351218 2.508533 2.200839 2.928247 15 C 3.794376 3.794277 3.870087 4.517974 4.952432 16 C 3.888105 3.338294 2.176241 2.926227 3.299279 17 C 3.338246 3.888062 3.484523 2.479471 2.693887 18 H 4.779285 4.779217 4.752015 5.520059 5.847470 19 H 4.917453 4.254449 2.496172 3.313347 3.397188 20 H 4.254407 4.917461 4.191242 2.698614 2.447085 21 H 3.211694 3.211475 3.966957 4.731238 5.358735 22 O 3.512742 4.265968 4.311352 3.790782 4.043294 23 O 4.266226 3.512960 2.768810 4.234624 4.658219 11 12 13 14 15 11 H 0.000000 12 C 2.200842 0.000000 13 H 2.928184 1.097236 0.000000 14 H 2.343340 1.093491 1.758879 0.000000 15 C 5.370158 4.517949 4.952491 5.370063 0.000000 16 C 3.932987 2.479468 2.693950 3.439884 2.304314 17 C 3.439891 2.926300 3.299484 3.933006 2.304333 18 H 6.404433 5.520056 5.847564 6.404369 1.095367 19 H 4.375088 2.698518 2.447052 3.684754 3.105377 20 H 3.684806 3.313567 3.397576 4.375281 3.105325 21 H 5.423042 4.731157 5.358709 5.422853 1.098248 22 O 4.633438 4.234621 4.658393 5.179772 1.413991 23 O 5.179872 3.790800 4.043313 4.633459 1.413984 16 17 18 19 20 16 C 0.000000 17 C 1.551476 0.000000 18 H 3.162856 3.162847 0.000000 19 H 1.095981 2.210298 3.744108 0.000000 20 H 2.210295 1.095983 3.743996 2.374663 0.000000 21 H 2.887982 2.888042 1.798909 3.854436 3.854455 22 O 2.363826 1.427507 2.048053 3.097817 2.040279 23 O 1.427502 2.363815 2.048039 2.040257 3.097689 21 22 23 21 H 0.000000 22 O 2.072598 0.000000 23 O 2.072612 2.288065 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 0.728953 -1.294311 0.107037 2 6 0 0.629733 -0.669260 1.480623 3 6 0 0.629676 0.668939 1.480766 4 6 0 0.728861 1.294292 0.107315 5 1 0 0.709406 -2.386737 0.140935 6 1 0 0.566212 -1.280699 2.377379 7 1 0 0.566110 1.280182 2.377654 8 1 0 0.709229 2.386709 0.141443 9 6 0 2.032737 -0.778262 -0.569295 10 1 0 2.094469 -1.169178 -1.592673 11 1 0 2.897471 -1.171633 -0.027801 12 6 0 2.032717 0.778481 -0.569064 13 1 0 2.094547 1.169705 -1.592317 14 1 0 2.897383 1.171707 -0.027355 15 6 0 -2.333548 -0.000003 0.292074 16 6 0 -0.438953 0.775779 -0.765534 17 6 0 -0.438948 -0.775697 -0.765632 18 1 0 -3.398564 -0.000038 0.036007 19 1 0 -0.345466 1.187439 -1.776955 20 1 0 -0.345588 -1.187223 -1.777120 21 1 0 -2.206111 0.000013 1.382903 22 8 0 -1.729113 -1.144032 -0.278211 23 8 0 -1.729195 1.144033 -0.278269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387983 1.1642237 1.0614587 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 675.1336792697 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= 8.99D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000138 0.000006 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) = -500.585670326 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000286995 0.000624208 0.000754617 2 6 0.000162324 -0.001030155 -0.000226106 3 6 0.000159680 0.001030087 -0.000225955 4 6 0.000287675 -0.000624059 0.000754519 5 1 -0.000008766 -0.000486005 0.000036025 6 1 -0.000027203 0.000409631 -0.000182416 7 1 -0.000027374 -0.000409726 -0.000182685 8 1 -0.000008442 0.000486047 0.000036253 9 6 -0.000020278 0.000312646 -0.000024977 10 1 0.000016364 0.000056693 -0.000164436 11 1 0.000461559 0.000083769 0.000175537 12 6 -0.000020380 -0.000312579 -0.000024868 13 1 0.000016033 -0.000056553 -0.000164712 14 1 0.000461923 -0.000083569 0.000174809 15 6 -0.000270647 -0.000002067 -0.000764687 16 6 -0.001284666 0.001191909 0.000417320 17 6 -0.001285165 -0.001193230 0.000419329 18 1 -0.000711199 0.000000089 -0.000119130 19 1 -0.000101203 0.000153355 -0.000576009 20 1 -0.000100613 -0.000153693 -0.000575421 21 1 -0.000104267 0.000000926 0.000759242 22 8 0.001058238 0.001005358 -0.000150054 23 8 0.001059409 -0.001003079 -0.000146195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285165 RMS 0.000528793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845808 RMS 0.000256548 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5717D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24323407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07027 -0.07027 Iteration 1 RMS(Cart)= 0.00577233 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R2 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R3 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R4 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R5 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R6 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R7 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R8 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R11 2.92420 0.00085 -0.00007 0.00329 0.00321 2.92742 R12 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R15 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R17 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R18 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R19 2.67206 -0.00006 -0.00106 -0.00050 -0.00156 2.67050 R20 2.67204 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R21 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07110 0.00058 0.00007 0.00162 0.00169 2.07279 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69760 -0.00071 -0.00111 -0.00206 -0.00317 2.69443 A1 1.96458 0.00001 0.00022 -0.00035 -0.00013 1.96445 A2 1.88864 -0.00017 0.00018 -0.00062 -0.00044 1.88819 A3 1.90093 0.00010 -0.00009 0.00045 0.00036 1.90129 A4 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A5 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A6 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85107 A7 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A8 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A9 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A10 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A11 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A12 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88861 -0.00017 0.00018 -0.00060 -0.00043 1.88818 A15 1.90097 0.00010 -0.00009 0.00044 0.00035 1.90132 A16 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A17 1.91657 -0.00010 0.00014 -0.00032 -0.00019 1.91638 A18 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.91157 0.00000 -0.00027 0.00042 0.00015 1.91172 A20 1.90488 0.00016 -0.00024 0.00208 0.00184 1.90672 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86419 0.00004 0.00041 0.00052 0.00093 1.86512 A23 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93872 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.91159 0.00000 -0.00027 0.00042 0.00015 1.91174 A27 1.90486 0.00016 -0.00024 0.00208 0.00185 1.90671 A28 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A29 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93683 A30 1.86420 0.00004 0.00041 0.00052 0.00092 1.86513 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.89791 0.00027 0.00062 0.00143 0.00205 1.89996 A33 1.89790 0.00027 0.00062 0.00143 0.00204 1.89994 A34 1.92944 0.00011 0.00038 0.00008 0.00046 1.92990 A35 1.92946 0.00011 0.00038 0.00006 0.00045 1.92991 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90743 0.00001 -0.00049 0.00028 -0.00022 1.90721 A39 1.98574 0.00045 0.00001 0.00326 0.00327 1.98901 A40 1.95579 0.00007 -0.00052 -0.00088 -0.00139 1.95440 A41 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87047 -0.00010 0.00105 -0.00090 0.00015 1.87061 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91171 A44 1.90746 0.00001 -0.00049 0.00027 -0.00023 1.90723 A45 1.98569 0.00045 0.00001 0.00328 0.00329 1.98898 A46 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00101 1.83075 A48 1.87049 -0.00010 0.00105 -0.00091 0.00014 1.87063 A49 1.89156 0.00064 0.00012 0.00447 0.00456 1.89612 A50 1.89154 0.00064 0.00012 0.00447 0.00456 1.89611 D1 -3.12466 -0.00003 -0.00007 -0.00049 -0.00055 -3.12521 D2 0.01824 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D3 1.00923 0.00001 -0.00033 0.00043 0.00010 1.00933 D4 -2.13105 0.00002 -0.00038 -0.00094 -0.00131 -2.13237 D5 -0.99486 -0.00008 0.00019 -0.00081 -0.00062 -0.99548 D6 2.14805 -0.00007 0.00014 -0.00218 -0.00204 2.14600 D7 -3.07986 0.00001 0.00054 0.00060 0.00114 -3.07872 D8 1.16812 -0.00013 0.00034 -0.00145 -0.00111 1.16701 D9 -0.95592 0.00001 0.00033 -0.00032 0.00001 -0.95591 D10 1.03846 0.00008 0.00015 0.00160 0.00174 1.04020 D11 -0.99674 -0.00006 -0.00006 -0.00045 -0.00051 -0.99725 D12 -3.12078 0.00008 -0.00007 0.00067 0.00061 -3.12017 D13 -1.04284 0.00010 0.00028 0.00141 0.00169 -1.04115 D14 -3.07804 -0.00004 0.00007 -0.00064 -0.00057 -3.07861 D15 1.08110 0.00010 0.00006 0.00049 0.00055 1.08165 D16 0.94512 -0.00005 -0.00019 0.00019 0.00000 0.94512 D17 3.09443 -0.00007 -0.00107 -0.00135 -0.00241 3.09202 D18 -1.09904 0.00010 -0.00008 -0.00017 -0.00024 -1.09928 D19 3.10375 -0.00004 0.00012 -0.00016 -0.00005 3.10370 D20 -1.03013 -0.00005 -0.00076 -0.00170 -0.00246 -1.03259 D21 1.05958 0.00012 0.00023 -0.00052 -0.00029 1.05930 D22 -1.08361 0.00004 -0.00009 0.00009 -0.00001 -1.08362 D23 1.06570 0.00003 -0.00097 -0.00145 -0.00242 1.06328 D24 -3.12777 0.00020 0.00002 -0.00027 -0.00024 -3.12802 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D26 -3.14023 0.00001 -0.00005 -0.00142 -0.00146 3.14149 D27 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 3.12467 0.00003 0.00007 0.00050 0.00056 3.12523 D30 -1.00924 -0.00001 0.00033 -0.00041 -0.00008 -1.00932 D31 0.99484 0.00008 -0.00019 0.00084 0.00065 0.99549 D32 -0.01826 0.00002 0.00011 0.00186 0.00198 -0.01628 D33 2.13102 -0.00002 0.00038 0.00095 0.00133 2.13235 D34 -2.14808 0.00007 -0.00014 0.00220 0.00206 -2.14602 D35 0.95604 -0.00001 -0.00033 0.00027 -0.00006 0.95598 D36 3.08000 -0.00001 -0.00055 -0.00066 -0.00120 3.07879 D37 -1.16798 0.00013 -0.00034 0.00139 0.00105 -1.16693 D38 3.12089 -0.00008 0.00006 -0.00072 -0.00065 3.12023 D39 -1.03834 -0.00008 -0.00015 -0.00164 -0.00179 -1.04013 D40 0.99687 0.00006 0.00005 0.00040 0.00046 0.99733 D41 -1.08101 -0.00010 -0.00006 -0.00053 -0.00059 -1.08160 D42 1.04295 -0.00010 -0.00028 -0.00145 -0.00173 1.04121 D43 3.07816 0.00004 -0.00007 0.00059 0.00052 3.07868 D44 -0.94498 0.00005 0.00018 -0.00023 -0.00005 -0.94503 D45 -3.09428 0.00007 0.00106 0.00130 0.00236 -3.09192 D46 1.09921 -0.00010 0.00007 0.00012 0.00018 1.09939 D47 -3.10363 0.00004 -0.00012 0.00013 0.00001 -3.10362 D48 1.03025 0.00005 0.00076 0.00166 0.00241 1.03267 D49 -1.05944 -0.00012 -0.00023 0.00048 0.00024 -1.05921 D50 1.08373 -0.00004 0.00009 -0.00012 -0.00003 1.08370 D51 -1.06557 -0.00003 0.00097 0.00141 0.00237 -1.06320 D52 3.12792 -0.00020 -0.00002 0.00023 0.00020 3.12811 D53 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D54 -2.10972 -0.00002 0.00033 0.00013 0.00047 -2.10926 D55 2.10339 0.00009 -0.00018 0.00137 0.00118 2.10458 D56 2.10954 0.00002 -0.00033 -0.00007 -0.00039 2.10915 D57 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D58 -2.07017 0.00011 -0.00051 0.00127 0.00076 -2.06941 D59 -2.10359 -0.00009 0.00019 -0.00129 -0.00110 -2.10469 D60 2.06995 -0.00011 0.00052 -0.00119 -0.00067 2.06928 D61 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D62 2.45955 -0.00016 0.00081 -0.01122 -0.01040 2.44914 D63 -1.71034 -0.00008 -0.00129 -0.01237 -0.01366 -1.72400 D64 0.40273 -0.00028 -0.00041 -0.01302 -0.01343 0.38930 D65 -2.45966 0.00016 -0.00081 0.01125 0.01044 -2.44922 D66 1.71022 0.00008 0.00129 0.01242 0.01370 1.72392 D67 -0.40284 0.00028 0.00042 0.01305 0.01347 -0.38937 D68 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D69 -2.12059 0.00005 0.00088 0.00093 0.00181 -2.11877 D70 2.13853 0.00029 -0.00001 0.00293 0.00292 2.14144 D71 2.12036 -0.00005 -0.00087 -0.00086 -0.00174 2.11862 D72 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00008 D73 -2.02420 0.00024 -0.00089 0.00203 0.00115 -2.02306 D74 -2.13878 -0.00029 0.00002 -0.00285 -0.00283 -2.14161 D75 2.02392 -0.00024 0.00090 -0.00195 -0.00105 2.02287 D76 -0.00016 0.00000 0.00001 0.00005 0.00005 -0.00010 D77 -1.84965 0.00005 -0.00036 -0.00751 -0.00788 -1.85753 D78 0.24089 -0.00007 -0.00031 -0.00740 -0.00772 0.23317 D79 2.32303 -0.00017 -0.00048 -0.00926 -0.00975 2.31328 D80 1.84988 -0.00005 0.00035 0.00744 0.00780 1.85768 D81 -0.24063 0.00007 0.00030 0.00732 0.00763 -0.23300 D82 -2.32278 0.00017 0.00047 0.00919 0.00967 -2.31311 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045444 0.001800 NO RMS Displacement 0.005771 0.001200 NO Predicted change in Energy=-3.114497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731652 -1.294438 0.115706 2 6 0 0.628026 -0.669532 1.487959 3 6 0 0.627970 0.669102 1.488158 4 6 0 0.731570 1.294425 0.116093 5 1 0 0.712505 -2.387516 0.149952 6 1 0 0.560161 -1.278201 2.385744 7 1 0 0.560062 1.277498 2.386125 8 1 0 0.712353 2.387493 0.150662 9 6 0 2.038594 -0.777990 -0.556215 10 1 0 2.103658 -1.167872 -1.579920 11 1 0 2.902983 -1.169630 -0.011925 12 6 0 2.038565 0.778260 -0.555945 13 1 0 2.103681 1.168500 -1.579510 14 1 0 2.902904 1.169740 -0.011460 15 6 0 -2.342745 -0.000034 0.275220 16 6 0 -0.435017 0.776583 -0.761798 17 6 0 -0.435001 -0.776404 -0.761984 18 1 0 -3.404641 -0.000041 0.001270 19 1 0 -0.336319 1.187223 -1.774106 20 1 0 -0.336380 -1.186792 -1.774404 21 1 0 -2.237498 -0.000107 1.369857 22 8 0 -1.726972 -1.142957 -0.282985 23 8 0 -1.727043 1.142989 -0.282844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.397887 1.338634 0.000000 4 C 2.588863 2.397888 1.511399 0.000000 5 H 1.093783 2.179190 3.337792 3.682147 0.000000 6 H 2.276564 1.086785 2.145285 3.434982 2.500511 7 H 3.434982 2.145285 1.086785 2.276565 4.296050 8 H 3.682147 3.337795 2.179194 1.093783 4.775009 9 C 1.557656 2.485983 2.874612 2.540712 2.201762 10 H 2.184850 3.440598 3.868492 3.289680 2.532843 11 H 2.178656 2.770411 3.287380 3.286790 2.511502 12 C 2.540711 2.874590 2.485971 1.557658 3.504121 13 H 3.289724 3.868500 3.440598 2.184861 4.191857 14 H 3.286742 3.287286 2.770346 2.178648 4.180666 15 C 3.339587 3.277871 3.277821 3.339515 3.879473 16 C 2.533822 2.877970 2.490742 1.549122 3.487064 17 C 1.549122 2.490721 2.877939 2.533819 2.178091 18 H 4.335606 4.349811 4.349775 4.335558 4.761621 19 H 3.297058 3.875380 3.441028 2.173645 4.192946 20 H 2.173659 3.441024 3.875387 3.297110 2.499008 21 H 3.473332 2.945047 2.944952 3.473198 3.986277 22 O 2.495342 2.984357 3.459228 3.484899 2.772618 23 O 3.484978 3.459382 2.984477 2.495368 4.313140 6 7 8 9 10 6 H 0.000000 7 H 2.555700 0.000000 8 H 4.296052 2.500515 0.000000 9 C 3.330330 3.881811 3.504123 0.000000 10 H 4.256882 4.908364 4.191809 1.097367 0.000000 11 H 3.354015 4.150706 4.180720 1.093984 1.759980 12 C 3.881784 3.330314 2.201764 1.556251 2.200044 13 H 4.908365 4.256866 2.532831 2.200045 2.336373 14 H 4.150596 3.353943 2.511518 2.199418 2.926310 15 C 3.809841 3.809764 3.879358 4.526878 4.957407 16 C 3.888385 3.339239 2.178089 2.928773 3.300773 17 C 3.339212 3.888349 3.487060 2.482139 2.695748 18 H 4.799902 4.799844 4.761540 5.526735 5.848534 19 H 4.917962 4.256663 2.499019 3.314443 3.396715 20 H 4.256638 4.917961 4.192998 2.700297 2.447850 21 H 3.239205 3.239046 3.986061 4.753926 5.376848 22 O 3.517297 4.267702 4.313053 3.793064 4.044303 23 O 4.267883 3.517433 2.772610 4.236143 4.657978 11 12 13 14 15 11 H 0.000000 12 C 2.199421 0.000000 13 H 2.926270 1.097366 0.000000 14 H 2.339370 1.093984 1.759982 0.000000 15 C 5.382199 4.526859 4.957439 5.382135 0.000000 16 C 3.936025 2.482134 2.695783 3.443733 2.306071 17 C 3.443741 2.928816 3.300895 3.936034 2.306085 18 H 6.415156 5.526729 5.848587 6.415112 1.096664 19 H 4.376427 2.700230 2.447819 3.687789 3.104040 20 H 3.687830 3.314579 3.396952 4.376548 3.104006 21 H 5.449921 4.753870 5.376825 5.449798 1.099685 22 O 4.637959 4.236136 4.658080 5.182474 1.413167 23 O 5.182542 3.793075 4.044309 4.637970 1.413162 16 17 18 19 20 16 C 0.000000 17 C 1.552986 0.000000 18 H 3.162923 3.162919 0.000000 19 H 1.096875 2.211325 3.738470 0.000000 20 H 2.211321 1.096877 3.738399 2.374015 0.000000 21 H 2.897608 2.897650 1.798680 3.861183 3.861197 22 O 2.362846 1.425829 2.049788 3.096304 2.039607 23 O 1.425826 2.362841 2.049774 2.039591 3.096220 21 22 23 21 H 0.000000 22 O 2.073313 0.000000 23 O 2.073319 2.285946 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 0.731019 -1.294437 0.107527 2 6 0 0.636783 -0.669429 1.480411 3 6 0 0.636735 0.669204 1.480511 4 6 0 0.730952 1.294425 0.107722 5 1 0 0.712102 -2.387514 0.141985 6 1 0 0.575056 -1.278032 2.378684 7 1 0 0.574972 1.277668 2.378876 8 1 0 0.711976 2.387496 0.142341 9 6 0 2.033338 -0.778047 -0.573354 10 1 0 2.091399 -1.168005 -1.597451 11 1 0 2.901427 -1.169650 -0.034959 12 6 0 2.033318 0.778204 -0.573200 13 1 0 2.091435 1.168367 -1.597215 14 1 0 2.901362 1.169719 -0.034667 15 6 0 -2.342209 -0.000007 0.287965 16 6 0 -0.441614 0.776523 -0.762132 17 6 0 -0.441606 -0.776463 -0.762202 18 1 0 -3.405953 -0.000028 0.021284 19 1 0 -0.349839 1.187088 -1.775122 20 1 0 -0.349912 -1.186928 -1.775242 21 1 0 -2.229479 0.000001 1.381857 22 8 0 -1.730272 -1.142974 -0.274352 23 8 0 -1.730332 1.142972 -0.274380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401215 1.1612030 1.0588841 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 674.8119247617 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= 9.02D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000691 0.000002 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) = -500.585701005 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000091135 -0.000002445 0.000342844 2 6 -0.000131114 -0.000139706 -0.000073744 3 6 -0.000130749 0.000140005 -0.000073827 4 6 0.000091224 0.000002652 0.000342704 5 1 0.000005119 -0.000089872 -0.000029194 6 1 0.000003292 0.000024563 -0.000076537 7 1 0.000003234 -0.000024552 -0.000076635 8 1 0.000005309 0.000089860 -0.000028955 9 6 -0.000250207 0.000136925 -0.000059436 10 1 0.000039202 -0.000046368 -0.000024550 11 1 0.000019002 -0.000070067 0.000044556 12 6 -0.000250220 -0.000136862 -0.000058469 13 1 0.000038760 0.000046558 -0.000024501 14 1 0.000019391 0.000070093 0.000044076 15 6 -0.000236059 -0.000000964 0.000267562 16 6 -0.000250307 0.000267688 -0.000239954 17 6 -0.000250853 -0.000268064 -0.000238808 18 1 0.000063253 -0.000000408 -0.000272920 19 1 -0.000015945 0.000035799 -0.000066883 20 1 -0.000015610 -0.000036353 -0.000066310 21 1 0.000110122 0.000000194 0.000057600 22 8 0.000520307 -0.000199352 0.000154685 23 8 0.000521714 0.000200678 0.000156693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521714 RMS 0.000163644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389338 RMS 0.000088604 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= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2477D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21745 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37304 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00321545D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98058 0.03845 -0.01903 Iteration 1 RMS(Cart)= 0.00124856 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R2 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R3 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R4 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R5 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R6 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R7 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R8 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92761 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R14 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00008 0.00032 0.00025 2.06757 R17 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R18 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R19 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R22 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69443 -0.00039 -0.00024 -0.00113 -0.00136 2.69306 A1 1.96445 0.00001 0.00006 0.00027 0.00033 1.96479 A2 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A3 1.90129 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A4 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A5 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A6 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A7 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A8 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A9 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A10 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A11 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A12 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88818 0.00005 0.00006 0.00070 0.00075 1.88893 A15 1.90132 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A16 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.91172 0.00000 -0.00008 0.00024 0.00017 1.91189 A20 1.90672 -0.00006 -0.00010 -0.00029 -0.00039 1.90633 A21 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A22 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A23 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A24 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91190 A27 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A28 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A29 1.93683 0.00000 0.00006 -0.00012 -0.00006 1.93677 A30 1.86513 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.89996 -0.00010 0.00013 -0.00088 -0.00076 1.89920 A33 1.89994 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A34 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A35 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A36 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90721 0.00010 -0.00013 0.00092 0.00079 1.90800 A39 1.98901 -0.00024 -0.00006 -0.00201 -0.00207 1.98694 A40 1.95440 -0.00002 -0.00011 0.00062 0.00050 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87061 0.00007 0.00028 0.00062 0.00091 1.87152 A43 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A44 1.90723 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98898 -0.00024 -0.00006 -0.00200 -0.00206 1.98691 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83075 0.00009 -0.00002 0.00006 0.00003 1.83078 A48 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89612 -0.00013 -0.00006 0.00092 0.00086 1.89698 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 -3.12521 -0.00002 -0.00001 -0.00028 -0.00028 -3.12550 D2 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01603 D3 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D4 -2.13237 -0.00006 -0.00008 -0.00089 -0.00097 -2.13334 D5 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D6 2.14600 0.00000 0.00008 -0.00077 -0.00069 2.14531 D7 -3.07872 0.00003 0.00012 0.00028 0.00041 -3.07831 D8 1.16701 0.00008 0.00011 0.00062 0.00074 1.16775 D9 -0.95591 0.00009 0.00009 0.00082 0.00091 -0.95500 D10 1.04020 -0.00004 0.00001 -0.00052 -0.00051 1.03969 D11 -0.99725 0.00000 -0.00001 -0.00017 -0.00018 -0.99744 D12 -3.12017 0.00002 -0.00003 0.00002 0.00000 -3.12018 D13 -1.04115 -0.00004 0.00004 -0.00035 -0.00031 -1.04146 D14 -3.07861 0.00000 0.00003 -0.00001 0.00002 -3.07859 D15 1.08165 0.00002 0.00001 0.00019 0.00020 1.08185 D16 0.94512 0.00001 -0.00005 0.00046 0.00041 0.94553 D17 3.09202 0.00004 -0.00024 0.00167 0.00143 3.09345 D18 -1.09928 0.00005 -0.00002 0.00180 0.00178 -1.09750 D19 3.10370 0.00000 0.00003 0.00019 0.00022 3.10392 D20 -1.03259 0.00003 -0.00016 0.00140 0.00125 -1.03134 D21 1.05930 0.00004 0.00007 0.00153 0.00160 1.06090 D22 -1.08362 0.00001 -0.00003 0.00008 0.00006 -1.08356 D23 1.06328 0.00004 -0.00022 0.00129 0.00108 1.06436 D24 -3.12802 0.00005 0.00001 0.00142 0.00143 -3.12659 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14149 0.00004 0.00002 0.00002 0.00004 3.14153 D27 -3.14150 -0.00004 -0.00001 -0.00002 -0.00003 -3.14154 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12523 0.00002 0.00001 0.00027 0.00027 3.12550 D30 -1.00932 0.00010 0.00009 0.00091 0.00101 -1.00832 D31 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D32 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D33 2.13235 0.00006 0.00008 0.00090 0.00098 2.13333 D34 -2.14602 0.00000 -0.00008 0.00078 0.00070 -2.14533 D35 0.95598 -0.00009 -0.00009 -0.00085 -0.00094 0.95504 D36 3.07879 -0.00003 -0.00012 -0.00031 -0.00044 3.07836 D37 -1.16693 -0.00008 -0.00011 -0.00066 -0.00077 -1.16770 D38 3.12023 -0.00002 0.00003 -0.00005 -0.00002 3.12021 D39 -1.04013 0.00004 -0.00001 0.00049 0.00048 -1.03965 D40 0.99733 0.00000 0.00001 0.00014 0.00015 0.99748 D41 -1.08160 -0.00002 -0.00001 -0.00021 -0.00022 -1.08182 D42 1.04121 0.00004 -0.00004 0.00033 0.00028 1.04150 D43 3.07868 0.00000 -0.00003 -0.00002 -0.00005 3.07863 D44 -0.94503 -0.00001 0.00005 -0.00049 -0.00044 -0.94547 D45 -3.09192 -0.00004 0.00024 -0.00171 -0.00147 -3.09339 D46 1.09939 -0.00005 0.00002 -0.00184 -0.00182 1.09757 D47 -3.10362 0.00000 -0.00003 -0.00022 -0.00025 -3.10388 D48 1.03267 -0.00003 0.00016 -0.00143 -0.00128 1.03139 D49 -1.05921 -0.00004 -0.00007 -0.00156 -0.00163 -1.06084 D50 1.08370 -0.00001 0.00002 -0.00011 -0.00009 1.08361 D51 -1.06320 -0.00004 0.00022 -0.00133 -0.00111 -1.06431 D52 3.12811 -0.00005 -0.00001 -0.00146 -0.00146 3.12665 D53 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D54 -2.10926 -0.00004 0.00008 -0.00055 -0.00047 -2.10972 D55 2.10458 -0.00005 -0.00007 -0.00027 -0.00035 2.10423 D56 2.10915 0.00004 -0.00008 0.00059 0.00051 2.10966 D57 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D58 -2.06941 -0.00001 -0.00015 0.00030 0.00015 -2.06927 D59 -2.10469 0.00005 0.00007 0.00032 0.00039 -2.10430 D60 2.06928 0.00001 0.00015 -0.00024 -0.00009 2.06919 D61 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D62 2.44914 -0.00016 0.00042 -0.00672 -0.00630 2.44284 D63 -1.72400 -0.00001 -0.00008 -0.00561 -0.00569 -1.72969 D64 0.38930 -0.00005 0.00015 -0.00549 -0.00534 0.38396 D65 -2.44922 0.00016 -0.00042 0.00675 0.00633 -2.44289 D66 1.72392 0.00002 0.00008 0.00563 0.00572 1.72964 D67 -0.38937 0.00005 -0.00015 0.00552 0.00537 -0.38401 D68 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D69 -2.11877 -0.00011 0.00020 -0.00138 -0.00118 -2.11995 D70 2.14144 -0.00023 -0.00006 -0.00245 -0.00251 2.13893 D71 2.11862 0.00011 -0.00020 0.00144 0.00123 2.11986 D72 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D73 -2.02306 -0.00013 -0.00026 -0.00104 -0.00130 -2.02436 D74 -2.14161 0.00023 0.00006 0.00251 0.00257 -2.13903 D75 2.02287 0.00013 0.00026 0.00111 0.00137 2.02424 D76 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 D77 -1.85753 0.00004 0.00005 -0.00192 -0.00187 -1.85940 D78 0.23317 -0.00004 0.00007 -0.00330 -0.00323 0.22994 D79 2.31328 0.00002 0.00006 -0.00226 -0.00220 2.31108 D80 1.85768 -0.00004 -0.00006 0.00187 0.00181 1.85950 D81 -0.23300 0.00004 -0.00007 0.00324 0.00317 -0.22983 D82 -2.31311 -0.00002 -0.00006 0.00220 0.00214 -2.31097 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005753 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.993162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732072 -1.294667 0.115595 2 6 0 0.627091 -0.669592 1.487294 3 6 0 0.627051 0.669176 1.487491 4 6 0 0.732005 1.294662 0.115978 5 1 0 0.713173 -2.387923 0.149734 6 1 0 0.558336 -1.277805 2.385154 7 1 0 0.558262 1.277120 2.385531 8 1 0 0.713049 2.387908 0.150438 9 6 0 2.038595 -0.777933 -0.556579 10 1 0 2.103874 -1.168058 -1.580247 11 1 0 2.903055 -1.169550 -0.012126 12 6 0 2.038567 0.778194 -0.556327 13 1 0 2.103871 1.168654 -1.579865 14 1 0 2.902991 1.169664 -0.011712 15 6 0 -2.341899 -0.000049 0.276341 16 6 0 -0.434813 0.777061 -0.761924 17 6 0 -0.434793 -0.776865 -0.762125 18 1 0 -3.402871 -0.000044 -0.001774 19 1 0 -0.337437 1.188295 -1.774324 20 1 0 -0.337460 -1.187830 -1.774640 21 1 0 -2.239901 -0.000153 1.371553 22 8 0 -1.724845 -1.143287 -0.280013 23 8 0 -1.724905 1.143321 -0.279802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511058 0.000000 3 C 2.397876 1.338768 0.000000 4 C 2.589329 2.397876 1.511058 0.000000 5 H 1.093953 2.179252 3.338094 3.682789 0.000000 6 H 2.276262 1.086648 2.145054 3.434663 2.500688 7 H 3.434663 2.145054 1.086648 2.276262 4.295967 8 H 3.682789 3.338095 2.179253 1.093953 4.775831 9 C 1.557508 2.486261 2.874857 2.540701 2.201747 10 H 2.184892 3.440808 3.868779 3.290014 2.532777 11 H 2.178333 2.770962 3.287851 3.286672 2.511218 12 C 2.540701 2.874845 2.486253 1.557510 3.504211 13 H 3.290040 3.868784 3.440807 2.184898 4.192230 14 H 3.286644 3.287796 2.770921 2.178327 4.180646 15 C 3.339337 3.275606 3.275578 3.339294 3.879618 16 C 2.534506 2.877399 2.489792 1.549222 3.487996 17 C 1.549221 2.489777 2.877381 2.534504 2.178261 18 H 4.334464 4.348128 4.348108 4.334436 4.760960 19 H 3.298597 3.875592 3.440808 2.174457 4.194654 20 H 2.174466 3.440805 3.875597 3.298630 2.499453 21 H 3.476466 2.946385 2.946329 3.476383 3.989352 22 O 2.493163 2.979826 3.455504 3.483751 2.770872 23 O 3.483800 3.455599 2.979905 2.493181 4.312587 6 7 8 9 10 6 H 0.000000 7 H 2.554924 0.000000 8 H 4.295968 2.500690 0.000000 9 C 3.330890 3.882092 3.504211 0.000000 10 H 4.257363 4.908687 4.192202 1.097431 0.000000 11 H 3.355053 4.151266 4.180677 1.094113 1.760027 12 C 3.882077 3.330880 2.201748 1.556127 2.200130 13 H 4.908688 4.257352 2.532769 2.200131 2.336711 14 H 4.151202 3.355008 2.511226 2.199363 2.926403 15 C 3.806719 3.806675 3.879549 4.526321 4.957426 16 C 3.887534 3.338073 2.178261 2.928809 3.301223 17 C 3.338055 3.887513 3.487994 2.481914 2.695772 18 H 4.798047 4.798016 4.760912 5.524714 5.846373 19 H 4.917857 4.256121 2.499461 3.315793 3.398539 20 H 4.256105 4.917857 4.194687 2.701356 2.449141 21 H 3.238812 3.238718 3.989219 4.756906 5.380103 22 O 3.511997 4.263341 4.312534 3.791233 4.043552 23 O 4.263452 3.512087 2.770871 4.234590 4.657594 11 12 13 14 15 11 H 0.000000 12 C 2.199364 0.000000 13 H 2.926380 1.097431 0.000000 14 H 2.339215 1.094113 1.760028 0.000000 15 C 5.381495 4.526310 4.957443 5.381457 0.000000 16 C 3.936097 2.481911 2.695791 3.443530 2.306268 17 C 3.443535 2.928835 3.301296 3.936103 2.306276 18 H 6.413467 5.524711 5.846404 6.413441 1.096818 19 H 4.377849 2.701313 2.449119 3.688838 3.104072 20 H 3.688865 3.315877 3.398683 4.377924 3.104050 21 H 5.452710 4.756872 5.380086 5.452635 1.099951 22 O 4.635721 4.234584 4.657655 5.180598 1.413251 23 O 5.180641 3.791240 4.043554 4.635730 1.413249 16 17 18 19 20 16 C 0.000000 17 C 1.553926 0.000000 18 H 3.160868 3.160865 0.000000 19 H 1.097064 2.212663 3.735100 0.000000 20 H 2.212661 1.097065 3.735055 2.376125 0.000000 21 H 2.900711 2.900737 1.799591 3.863719 3.863727 22 O 2.363082 1.425107 2.049437 3.097441 2.039787 23 O 1.425105 2.363078 2.049428 2.039776 3.097387 21 22 23 21 H 0.000000 22 O 2.073573 0.000000 23 O 2.073578 2.286608 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 0.730925 -1.294669 0.107872 2 6 0 0.633741 -0.669456 1.480083 3 6 0 0.633715 0.669313 1.480146 4 6 0 0.730884 1.294661 0.107996 5 1 0 0.712210 -2.387922 0.142228 6 1 0 0.570080 -1.277577 2.378380 7 1 0 0.570032 1.277347 2.378502 8 1 0 0.712134 2.387910 0.142454 9 6 0 2.033614 -0.778015 -0.571762 10 1 0 2.093077 -1.168243 -1.595745 11 1 0 2.901149 -1.169586 -0.032187 12 6 0 2.033602 0.778112 -0.571665 13 1 0 2.093097 1.168469 -1.595597 14 1 0 2.901109 1.169629 -0.032007 15 6 0 -2.342072 -0.000004 0.285943 16 6 0 -0.440905 0.776983 -0.763214 17 6 0 -0.440901 -0.776943 -0.763259 18 1 0 -3.404606 -0.000018 0.013856 19 1 0 -0.349276 1.188114 -1.776192 20 1 0 -0.349322 -1.188010 -1.776269 21 1 0 -2.233855 0.000000 1.380557 22 8 0 -1.728197 -1.143304 -0.273792 23 8 0 -1.728235 1.143304 -0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400981 1.1621974 1.0594350 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 674.9015300164 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= 9.00D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000430 0.000003 Ang= 0.05 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) = -500.585707272 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000076648 -0.000025738 0.000002062 2 6 -0.000024452 0.000093040 0.000003204 3 6 -0.000024866 -0.000092855 0.000002991 4 6 0.000076885 0.000025975 0.000002085 5 1 -0.000004360 0.000021981 -0.000017285 6 1 -0.000011757 -0.000043597 -0.000011491 7 1 -0.000011805 0.000043512 -0.000011552 8 1 -0.000004326 -0.000022045 -0.000017252 9 6 -0.000059468 0.000034041 0.000038655 10 1 0.000010098 -0.000025388 0.000013959 11 1 -0.000007080 -0.000023197 -0.000015824 12 6 -0.000059524 -0.000033925 0.000039244 13 1 0.000009897 0.000025467 0.000013907 14 1 -0.000006884 0.000023162 -0.000016150 15 6 -0.000412598 -0.000000517 0.000182051 16 6 0.000019653 -0.000047769 -0.000167417 17 6 0.000019412 0.000047497 -0.000166697 18 1 0.000080957 -0.000000260 -0.000077750 19 1 -0.000001186 -0.000042600 0.000021382 20 1 -0.000001054 0.000042196 0.000021761 21 1 0.000072956 0.000000226 -0.000133042 22 8 0.000130998 -0.000127950 0.000145780 23 8 0.000131857 0.000128743 0.000147379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412598 RMS 0.000082417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132325 RMS 0.000032195 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= -6.27D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4043D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23933 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39455 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32849181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39859 -0.35934 -0.06182 0.02257 Iteration 1 RMS(Cart)= 0.00120141 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R3 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R6 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R11 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R16 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R18 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67109 R20 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69277 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 A1 1.96479 0.00001 0.00006 0.00014 0.00020 1.96498 A2 1.88894 0.00001 0.00022 0.00015 0.00038 1.88932 A3 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89984 A4 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A5 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A6 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A7 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A8 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A9 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A10 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A11 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A12 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A13 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A14 1.88893 0.00001 0.00023 0.00016 0.00038 1.88931 A15 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A19 1.91189 -0.00001 0.00016 -0.00025 -0.00009 1.91180 A20 1.90633 -0.00001 -0.00001 -0.00009 -0.00009 1.90623 A21 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A27 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A28 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A29 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.89920 0.00002 -0.00042 0.00048 0.00007 1.89927 A33 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89926 A34 1.92987 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A35 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90800 0.00003 0.00046 0.00003 0.00050 1.90850 A39 1.98694 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98691 -0.00007 -0.00070 -0.00048 -0.00117 1.98574 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89698 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 -3.12550 0.00000 -0.00011 0.00010 -0.00002 -3.12551 D2 0.01603 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D3 1.00832 -0.00001 -0.00029 -0.00007 -0.00037 1.00795 D4 -2.13334 -0.00001 -0.00032 -0.00063 -0.00094 -2.13428 D5 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D6 2.14531 -0.00002 -0.00040 -0.00074 -0.00114 2.14417 D7 -3.07831 0.00000 0.00003 -0.00002 0.00002 -3.07829 D8 1.16775 0.00002 0.00014 0.00032 0.00046 1.16821 D9 -0.95500 0.00001 0.00026 0.00003 0.00029 -0.95471 D10 1.03969 -0.00002 -0.00018 -0.00028 -0.00046 1.03923 D11 -0.99744 0.00001 -0.00007 0.00005 -0.00002 -0.99746 D12 -3.12018 -0.00001 0.00004 -0.00024 -0.00019 -3.12037 D13 -1.04146 -0.00002 -0.00015 -0.00022 -0.00037 -1.04183 D14 -3.07859 0.00000 -0.00004 0.00011 0.00008 -3.07852 D15 1.08185 -0.00001 0.00008 -0.00018 -0.00010 1.08176 D16 0.94553 0.00002 0.00022 0.00022 0.00045 0.94598 D17 3.09345 0.00001 0.00082 -0.00019 0.00063 3.09408 D18 -1.09750 0.00002 0.00072 0.00028 0.00100 -1.09650 D19 3.10392 0.00001 0.00005 0.00011 0.00016 3.10408 D20 -1.03134 0.00000 0.00064 -0.00030 0.00035 -1.03099 D21 1.06090 0.00000 0.00055 0.00017 0.00072 1.06161 D22 -1.08356 0.00001 0.00005 0.00011 0.00016 -1.08340 D23 1.06436 0.00000 0.00065 -0.00030 0.00035 1.06471 D24 -3.12659 0.00001 0.00055 0.00017 0.00072 -3.12587 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D27 -3.14154 0.00000 0.00003 0.00057 0.00060 -3.14094 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12552 D30 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D31 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D32 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D33 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D34 -2.14533 0.00002 0.00040 0.00074 0.00115 -2.14418 D35 0.95504 -0.00001 -0.00027 -0.00004 -0.00031 0.95472 D36 3.07836 0.00000 -0.00005 0.00000 -0.00005 3.07831 D37 -1.16770 -0.00002 -0.00016 -0.00033 -0.00049 -1.16819 D38 3.12021 0.00001 -0.00005 0.00023 0.00017 3.12039 D39 -1.03965 0.00002 0.00017 0.00027 0.00044 -1.03921 D40 0.99748 -0.00001 0.00006 -0.00006 0.00000 0.99747 D41 -1.08182 0.00001 -0.00009 0.00017 0.00008 -1.08174 D42 1.04150 0.00002 0.00013 0.00021 0.00034 1.04184 D43 3.07863 0.00000 0.00002 -0.00012 -0.00010 3.07853 D44 -0.94547 -0.00002 -0.00024 -0.00024 -0.00048 -0.94595 D45 -3.09339 -0.00001 -0.00083 0.00017 -0.00067 -3.09406 D46 1.09757 -0.00002 -0.00074 -0.00030 -0.00104 1.09652 D47 -3.10388 -0.00001 -0.00006 -0.00013 -0.00019 -3.10407 D48 1.03139 0.00000 -0.00066 0.00028 -0.00038 1.03101 D49 -1.06084 0.00000 -0.00057 -0.00018 -0.00075 -1.06159 D50 1.08361 -0.00001 -0.00006 -0.00013 -0.00019 1.08342 D51 -1.06431 0.00000 -0.00066 0.00028 -0.00038 -1.06469 D52 3.12665 -0.00001 -0.00057 -0.00019 -0.00076 3.12589 D53 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 -2.10972 0.00000 -0.00027 0.00022 -0.00005 -2.10977 D55 2.10423 0.00000 -0.00003 0.00008 0.00005 2.10428 D56 2.10966 0.00000 0.00029 -0.00020 0.00009 2.10975 D57 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 D58 -2.06927 0.00000 0.00025 -0.00013 0.00012 -2.06915 D59 -2.10430 0.00000 0.00005 -0.00006 -0.00001 -2.10430 D60 2.06919 0.00000 -0.00023 0.00016 -0.00007 2.06912 D61 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00002 D62 2.44284 -0.00007 -0.00318 -0.00271 -0.00589 2.43695 D63 -1.72969 0.00003 -0.00239 -0.00255 -0.00494 -1.73463 D64 0.38396 -0.00007 -0.00252 -0.00360 -0.00613 0.37783 D65 -2.44289 0.00007 0.00319 0.00272 0.00592 -2.43698 D66 1.72964 -0.00003 0.00240 0.00257 0.00497 1.73461 D67 -0.38401 0.00007 0.00253 0.00362 0.00615 -0.37785 D68 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D69 -2.11995 -0.00002 -0.00068 0.00018 -0.00050 -2.12045 D70 2.13893 -0.00006 -0.00088 -0.00042 -0.00131 2.13762 D71 2.11986 0.00002 0.00070 -0.00015 0.00055 2.12041 D72 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D73 -2.02436 -0.00004 -0.00019 -0.00059 -0.00078 -2.02514 D74 -2.13903 0.00006 0.00091 0.00046 0.00137 -2.13767 D75 2.02424 0.00004 0.00022 0.00063 0.00085 2.02509 D76 -0.00007 0.00000 0.00001 0.00002 0.00004 -0.00003 D77 -1.85940 -0.00002 -0.00094 -0.00204 -0.00297 -1.86237 D78 0.22994 -0.00003 -0.00149 -0.00212 -0.00361 0.22633 D79 2.31108 -0.00003 -0.00111 -0.00219 -0.00330 2.30778 D80 1.85950 0.00002 0.00091 0.00200 0.00292 1.86241 D81 -0.22983 0.00003 0.00147 0.00208 0.00355 -0.22628 D82 -2.31097 0.00003 0.00108 0.00216 0.00324 -2.30773 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008153 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.504380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732783 -1.294641 0.115519 2 6 0 0.627409 -0.669599 1.487086 3 6 0 0.627379 0.669197 1.487281 4 6 0 0.732730 1.294644 0.115898 5 1 0 0.713898 -2.387937 0.149450 6 1 0 0.557859 -1.277939 2.384769 7 1 0 0.557803 1.277271 2.385142 8 1 0 0.713800 2.387929 0.150147 9 6 0 2.038957 -0.777886 -0.556882 10 1 0 2.104057 -1.168269 -1.580481 11 1 0 2.903543 -1.169671 -0.012666 12 6 0 2.038930 0.778139 -0.556645 13 1 0 2.104031 1.168835 -1.580124 14 1 0 2.903494 1.169788 -0.012297 15 6 0 -2.343022 -0.000062 0.276610 16 6 0 -0.434698 0.777127 -0.761423 17 6 0 -0.434674 -0.776915 -0.761638 18 1 0 -3.402860 -0.000047 -0.005736 19 1 0 -0.338433 1.188304 -1.773970 20 1 0 -0.338421 -1.187807 -1.774302 21 1 0 -2.244215 -0.000196 1.371989 22 8 0 -1.723618 -1.143554 -0.277179 23 8 0 -1.723666 1.143590 -0.276900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.397812 1.338797 0.000000 4 C 2.589285 2.397811 1.510951 0.000000 5 H 1.093985 2.179320 3.338165 3.682782 0.000000 6 H 2.276043 1.086623 2.145147 3.434609 2.500619 7 H 3.434609 2.145147 1.086623 2.276042 4.296096 8 H 3.682782 3.338165 2.179320 1.093985 4.775866 9 C 1.557321 2.486362 2.874927 2.540520 2.201578 10 H 2.184669 3.440803 3.868853 3.290012 2.532349 11 H 2.178129 2.771301 3.288191 3.286610 2.510975 12 C 2.540520 2.874921 2.486358 1.557322 3.504042 13 H 3.290022 3.868854 3.440802 2.184671 4.192198 14 H 3.286599 3.288169 2.771286 2.178128 4.180657 15 C 3.341027 3.276735 3.276723 3.341009 3.881092 16 C 2.534612 2.876956 2.489242 1.549323 3.488064 17 C 1.549323 2.489236 2.876949 2.534612 2.178231 18 H 4.335230 4.349700 4.349692 4.335219 4.761701 19 H 3.298892 3.875453 3.440643 2.174925 4.194811 20 H 2.174929 3.440642 3.875456 3.298906 2.499701 21 H 3.480922 2.950859 2.950836 3.480887 3.993286 22 O 2.492176 2.977346 3.453487 3.483240 2.769835 23 O 3.483261 3.453528 2.977381 2.492185 4.312212 6 7 8 9 10 6 H 0.000000 7 H 2.555210 0.000000 8 H 4.296096 2.500619 0.000000 9 C 3.331217 3.882395 3.504043 0.000000 10 H 4.257459 4.908944 4.192187 1.097448 0.000000 11 H 3.355837 4.152048 4.180670 1.094155 1.759893 12 C 3.882388 3.331213 2.201579 1.556025 2.200223 13 H 4.908944 4.257454 2.532345 2.200224 2.337104 14 H 4.152023 3.355820 2.510979 2.199416 2.926569 15 C 3.806890 3.806872 3.881063 4.527853 4.958831 16 C 3.886770 3.337075 2.178231 2.928971 3.301620 17 C 3.337068 3.886762 3.488063 2.482091 2.696075 18 H 4.799461 4.799448 4.761682 5.524687 5.845571 19 H 4.917398 4.255510 2.499704 3.316503 3.399505 20 H 4.255504 4.917398 4.194826 2.702234 2.450234 21 H 3.241908 3.241868 3.993231 4.761397 5.384137 22 O 3.508442 4.260661 4.312190 3.790635 4.043550 23 O 4.260709 3.508481 2.769836 4.234122 4.657841 11 12 13 14 15 11 H 0.000000 12 C 2.199416 0.000000 13 H 2.926561 1.097448 0.000000 14 H 2.339459 1.094155 1.759893 0.000000 15 C 5.383132 4.527848 4.958837 5.383117 0.000000 16 C 3.936306 2.482089 2.696081 3.443675 2.307214 17 C 3.443677 2.928981 3.301649 3.936309 2.307217 18 H 6.413953 5.524686 5.845582 6.413943 1.096803 19 H 4.378658 2.702215 2.450221 3.689705 3.104105 20 H 3.689718 3.316538 3.399564 4.378690 3.104095 21 H 5.457504 4.761382 5.384129 5.457473 1.099825 22 O 4.634788 4.234119 4.657865 5.179949 1.413477 23 O 5.179967 3.790638 4.043550 4.634793 1.413476 16 17 18 19 20 16 C 0.000000 17 C 1.554041 0.000000 18 H 3.159913 3.159911 0.000000 19 H 1.097081 2.212728 3.732230 0.000000 20 H 2.212727 1.097081 3.732210 2.376111 0.000000 21 H 2.903451 2.903462 1.800163 3.865436 3.865439 22 O 2.363222 1.424956 2.049669 3.097851 2.040124 23 O 1.424955 2.363220 2.049666 2.040120 3.097827 21 22 23 21 H 0.000000 22 O 2.073172 0.000000 23 O 2.073175 2.287144 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 0.731216 -1.294644 0.107910 2 6 0 0.632561 -0.669429 1.479896 3 6 0 0.632549 0.669368 1.479924 4 6 0 0.731198 1.294641 0.107964 5 1 0 0.712483 -2.387935 0.142069 6 1 0 0.567395 -1.277655 2.377985 7 1 0 0.567374 1.277556 2.378038 8 1 0 0.712451 2.387930 0.142168 9 6 0 2.034092 -0.777992 -0.570938 10 1 0 2.094179 -1.168504 -1.594794 11 1 0 2.901324 -1.169720 -0.030908 12 6 0 2.034086 0.778033 -0.570896 13 1 0 2.094185 1.168600 -1.594731 14 1 0 2.901308 1.169739 -0.030833 15 6 0 -2.343747 -0.000002 0.283882 16 6 0 -0.440513 0.777030 -0.763571 17 6 0 -0.440511 -0.777012 -0.763591 18 1 0 -3.404954 -0.000008 0.006723 19 1 0 -0.349197 1.188079 -1.776629 20 1 0 -0.349218 -1.188033 -1.776663 21 1 0 -2.239583 -0.000001 1.378763 22 8 0 -1.727074 -1.143572 -0.272787 23 8 0 -1.727091 1.143572 -0.272795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593507 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 674.9093458797 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= 8.99D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000236 0.000002 Ang= 0.03 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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000011554 -0.000040206 -0.000100390 2 6 -0.000013707 0.000120010 0.000036135 3 6 -0.000013891 -0.000120156 0.000036102 4 6 0.000011747 0.000040371 -0.000100516 5 1 -0.000003069 0.000042729 0.000003887 6 1 -0.000004274 -0.000033206 0.000013984 7 1 -0.000004284 0.000033216 0.000014045 8 1 -0.000003064 -0.000042697 0.000003861 9 6 0.000019825 -0.000026091 0.000028181 10 1 0.000002811 0.000002520 0.000007402 11 1 -0.000014646 0.000007313 -0.000018992 12 6 0.000019754 0.000026188 0.000028354 13 1 0.000002753 -0.000002492 0.000007356 14 1 -0.000014605 -0.000007297 -0.000019072 15 6 0.000024455 -0.000000226 -0.000003648 16 6 0.000043618 -0.000164913 -0.000032861 17 6 0.000043567 0.000164665 -0.000032390 18 1 0.000043902 -0.000000082 -0.000007418 19 1 0.000001620 -0.000025274 0.000025482 20 1 0.000001710 0.000025101 0.000025652 21 1 -0.000027560 0.000000182 -0.000056166 22 8 -0.000064264 -0.000090680 0.000070065 23 8 -0.000063952 0.000091026 0.000070947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164913 RMS 0.000049783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110131 RMS 0.000021019 Search for a local minimum. Step number 6 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 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1081D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53442939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34799 -0.40179 0.04207 0.01162 0.00011 Iteration 1 RMS(Cart)= 0.00072559 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R3 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R6 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R19 2.67109 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69277 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A2 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A3 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A4 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A5 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A6 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A7 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A8 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A9 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A10 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A11 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88931 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A27 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A28 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A33 1.89926 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A34 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98533 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98574 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 D1 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D2 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D5 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D6 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D7 -3.07829 0.00000 -0.00003 0.00005 0.00002 -3.07827 D8 1.16821 0.00000 0.00013 -0.00005 0.00008 1.16828 D9 -0.95471 -0.00001 0.00005 -0.00005 0.00000 -0.95471 D10 1.03923 0.00000 -0.00015 0.00011 -0.00005 1.03918 D11 -0.99746 0.00000 0.00001 0.00001 0.00001 -0.99745 D12 -3.12037 -0.00001 -0.00007 0.00001 -0.00006 -3.12043 D13 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D14 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D15 1.08176 -0.00002 -0.00005 -0.00011 -0.00016 1.08160 D16 0.94598 0.00002 0.00013 0.00015 0.00028 0.94626 D17 3.09408 0.00001 0.00017 0.00005 0.00022 3.09430 D18 -1.09650 0.00000 0.00026 -0.00006 0.00020 -1.09630 D19 3.10408 0.00000 0.00004 -0.00007 -0.00002 3.10406 D20 -1.03099 -0.00001 0.00008 -0.00017 -0.00009 -1.03108 D21 1.06161 -0.00002 0.00017 -0.00028 -0.00011 1.06151 D22 -1.08340 0.00000 0.00005 0.00005 0.00011 -1.08329 D23 1.06471 -0.00001 0.00009 -0.00005 0.00005 1.06476 D24 -3.12587 -0.00002 0.00018 -0.00015 0.00002 -3.12585 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D27 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12552 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D30 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D31 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D32 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D33 2.13428 -0.00001 0.00026 -0.00001 0.00026 2.13453 D34 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D35 0.95472 0.00001 -0.00006 0.00004 -0.00002 0.95471 D36 3.07831 0.00000 0.00002 -0.00005 -0.00003 3.07828 D37 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D38 3.12039 0.00001 0.00007 -0.00002 0.00005 3.12044 D39 -1.03921 0.00000 0.00015 -0.00011 0.00004 -1.03918 D40 0.99747 0.00000 -0.00001 -0.00001 -0.00003 0.99745 D41 -1.08174 0.00002 0.00005 0.00010 0.00015 -1.08160 D42 1.04184 0.00001 0.00012 0.00001 0.00013 1.04197 D43 3.07853 0.00001 -0.00004 0.00011 0.00007 3.07860 D44 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D45 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09429 D46 1.09652 0.00000 -0.00027 0.00005 -0.00022 1.09631 D47 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D48 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03109 D49 -1.06159 0.00002 -0.00018 0.00027 0.00009 -1.06150 D50 1.08342 0.00000 -0.00006 -0.00006 -0.00012 1.08330 D51 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D52 3.12589 0.00002 -0.00019 0.00015 -0.00004 3.12585 D53 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D54 -2.10977 0.00001 0.00000 0.00002 0.00002 -2.10975 D55 2.10428 0.00001 0.00002 0.00009 0.00012 2.10439 D56 2.10975 -0.00001 0.00001 -0.00001 0.00000 2.10975 D57 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D58 -2.06915 0.00000 0.00003 0.00008 0.00010 -2.06904 D59 -2.10430 -0.00001 -0.00001 -0.00008 -0.00009 -2.10440 D60 2.06912 0.00000 -0.00001 -0.00007 -0.00008 2.06904 D61 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D62 2.43695 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D63 -1.73463 -0.00003 -0.00125 -0.00187 -0.00312 -1.73775 D64 0.37783 -0.00001 -0.00169 -0.00128 -0.00297 0.37487 D65 -2.43698 0.00001 0.00160 0.00148 0.00308 -2.43389 D66 1.73461 0.00003 0.00126 0.00188 0.00313 1.73774 D67 -0.37785 0.00001 0.00169 0.00129 0.00298 -0.37487 D68 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D69 -2.12045 0.00000 -0.00013 0.00007 -0.00006 -2.12051 D70 2.13762 -0.00001 -0.00035 0.00003 -0.00032 2.13730 D71 2.12041 0.00000 0.00015 -0.00006 0.00009 2.12050 D72 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D73 -2.02514 -0.00001 -0.00021 -0.00003 -0.00024 -2.02538 D74 -2.13767 0.00001 0.00037 -0.00002 0.00035 -2.13731 D75 2.02509 0.00001 0.00023 0.00005 0.00028 2.02536 D76 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D77 -1.86237 -0.00002 -0.00084 -0.00093 -0.00177 -1.86414 D78 0.22633 -0.00001 -0.00099 -0.00081 -0.00181 0.22452 D79 2.30778 -0.00001 -0.00091 -0.00083 -0.00174 2.30603 D80 1.86241 0.00002 0.00083 0.00091 0.00174 1.86415 D81 -0.22628 0.00001 0.00097 0.00080 0.00177 -0.22451 D82 -2.30773 0.00001 0.00090 0.00081 0.00171 -2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-3.109233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733138 -1.294553 0.115465 2 6 0 0.627727 -0.669573 1.487133 3 6 0 0.627702 0.669176 1.487328 4 6 0 0.733091 1.294559 0.115841 5 1 0 0.714189 -2.387806 0.149366 6 1 0 0.557965 -1.278093 2.384710 7 1 0 0.557919 1.277434 2.385081 8 1 0 0.714103 2.387801 0.150059 9 6 0 2.039199 -0.777866 -0.557087 10 1 0 2.104160 -1.168255 -1.580694 11 1 0 2.903883 -1.169678 -0.013084 12 6 0 2.039172 0.778114 -0.556859 13 1 0 2.104122 1.168805 -1.580352 14 1 0 2.903841 1.169796 -0.012738 15 6 0 -2.343567 -0.000068 0.276547 16 6 0 -0.434708 0.777013 -0.760959 17 6 0 -0.434683 -0.776794 -0.761181 18 1 0 -3.402704 -0.000047 -0.008246 19 1 0 -0.338967 1.188063 -1.773582 20 1 0 -0.338936 -1.187551 -1.773922 21 1 0 -2.247181 -0.000218 1.372059 22 8 0 -1.723178 -1.143806 -0.275774 23 8 0 -1.723219 1.143844 -0.275460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 H 1.093943 2.179317 3.338078 3.682566 0.000000 6 H 2.276055 1.086650 2.145231 3.434672 2.500526 7 H 3.434672 2.145231 1.086650 2.276055 4.296141 8 H 3.682566 3.338078 2.179317 1.093943 4.775608 9 C 1.557269 2.486527 2.875045 2.540412 2.201508 10 H 2.184630 3.440945 3.868958 3.289910 2.532278 11 H 2.178131 2.771578 3.288406 3.286551 2.510973 12 C 2.540412 2.875044 2.486527 1.557269 3.503910 13 H 3.289912 3.868958 3.440945 2.184630 4.192054 14 H 3.286549 3.288402 2.771574 2.178130 4.180597 15 C 3.341819 3.277551 3.277548 3.341813 3.881667 16 C 2.534436 2.876682 2.489003 1.549318 3.487798 17 C 1.549318 2.489001 2.876679 2.534436 2.178155 18 H 4.335463 4.350724 4.350722 4.335459 4.761832 19 H 3.298679 3.875251 3.440527 2.174987 4.194485 20 H 2.174989 3.440526 3.875252 3.298684 2.499744 21 H 3.483767 2.954044 2.954037 3.483756 3.995656 22 O 2.491843 2.976490 3.452835 3.483137 2.769303 23 O 3.483144 3.452848 2.976502 2.491845 4.312074 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.331433 3.882628 3.503910 0.000000 10 H 4.257606 4.909137 4.192052 1.097449 0.000000 11 H 3.356262 4.152480 4.180599 1.094137 1.759819 12 C 3.882627 3.331433 2.201507 1.555979 2.200184 13 H 4.909137 4.257605 2.532277 2.200184 2.337060 14 H 4.152475 3.356259 2.510974 2.199388 2.926509 15 C 3.807439 3.807433 3.881658 4.528637 4.959463 16 C 3.886399 3.336659 2.178155 2.929066 3.301800 17 C 3.336657 3.886396 3.487798 2.482286 2.696398 18 H 4.800681 4.800678 4.761826 5.524539 5.844900 19 H 4.917093 4.255217 2.499745 3.316686 3.399751 20 H 4.255214 4.917093 4.194489 2.702601 2.450801 21 H 3.244576 3.244564 3.995638 4.764388 5.386764 22 O 3.507110 4.259807 4.312067 3.790584 4.043752 23 O 4.259822 3.507123 2.769303 4.234155 4.658140 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.926508 1.097449 0.000000 14 H 2.339474 1.094137 1.759819 0.000000 15 C 5.384014 4.528635 4.959463 5.384010 0.000000 16 C 3.936383 2.482285 2.696398 3.443838 2.307383 17 C 3.443839 2.929068 3.301807 3.936384 2.307384 18 H 6.414133 5.524538 5.844901 6.414130 1.096758 19 H 4.378855 2.702594 2.450794 3.690082 3.103724 20 H 3.690087 3.316696 3.399767 4.378864 3.103721 21 H 5.460744 4.764383 5.386760 5.460735 1.099744 22 O 4.634584 4.234154 4.658145 5.179888 1.413534 23 O 5.179894 3.790585 4.043750 4.634586 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159019 3.159019 0.000000 19 H 1.097056 2.212415 3.730215 0.000000 20 H 2.212415 1.097057 3.730209 2.375613 0.000000 21 H 2.904981 2.904985 1.800132 3.866310 3.866311 22 O 2.363283 1.424969 2.049528 3.097915 2.040218 23 O 1.424969 2.363282 2.049526 2.040216 3.097908 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073097 2.287649 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 0.731377 -1.294556 0.107849 2 6 0 0.632223 -0.669385 1.479897 3 6 0 0.632220 0.669364 1.479906 4 6 0 0.731371 1.294555 0.107867 5 1 0 0.712566 -2.387805 0.141987 6 1 0 0.566542 -1.277780 2.377866 7 1 0 0.566536 1.277747 2.377883 8 1 0 0.712556 2.387803 0.142020 9 6 0 2.034369 -0.777983 -0.570716 10 1 0 2.094661 -1.168514 -1.594554 11 1 0 2.901516 -1.169733 -0.030602 12 6 0 2.034366 0.777997 -0.570704 13 1 0 2.094661 1.168545 -1.594535 14 1 0 2.901511 1.169741 -0.030580 15 6 0 -2.344543 -0.000001 0.282763 16 6 0 -0.440417 0.776907 -0.763534 17 6 0 -0.440416 -0.776901 -0.763541 18 1 0 -3.404966 -0.000002 0.002797 19 1 0 -0.349283 1.187815 -1.776639 20 1 0 -0.349289 -1.187799 -1.776651 21 1 0 -2.243169 -0.000001 1.377824 22 8 0 -1.726693 -1.143825 -0.272220 23 8 0 -1.726699 1.143825 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 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 674.9066116202 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= 8.99D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000086 0.000001 Ang= 0.01 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 -0.000002153 -0.000024156 -0.000058724 2 6 -0.000001348 0.000043761 0.000021312 3 6 -0.000001502 -0.000043778 0.000021330 4 6 -0.000002056 0.000024229 -0.000058802 5 1 -0.000002357 0.000015234 0.000005297 6 1 -0.000001154 -0.000010988 0.000005537 7 1 -0.000001153 0.000010994 0.000005533 8 1 -0.000002374 -0.000015247 0.000005308 9 6 0.000011663 -0.000031720 0.000011059 10 1 -0.000003073 0.000002696 0.000004401 11 1 -0.000009786 0.000003287 -0.000003641 12 6 0.000011649 0.000031758 0.000011170 13 1 -0.000003078 -0.000002713 0.000004398 14 1 -0.000009767 -0.000003292 -0.000003662 15 6 0.000004449 -0.000000042 -0.000061577 16 6 0.000055730 -0.000082402 -0.000014583 17 6 0.000055696 0.000082365 -0.000014428 18 1 -0.000015841 -0.000000061 0.000024748 19 1 0.000008478 -0.000007052 0.000005062 20 1 0.000008492 0.000006994 0.000005102 21 1 -0.000010302 0.000000029 -0.000002755 22 8 -0.000045174 0.000011873 0.000043835 23 8 -0.000045038 -0.000011769 0.000044081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082402 RMS 0.000026922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067063 RMS 0.000011627 Search for a local minimum. Step number 7 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 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35087 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39447 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19977764D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13238 -0.03242 -0.19071 0.08484 0.00591 Iteration 1 RMS(Cart)= 0.00014820 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R3 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R6 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R17 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R18 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A2 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A3 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A4 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A5 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A6 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A7 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A8 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A9 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A10 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A11 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A12 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A33 1.89905 0.00002 0.00004 0.00010 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D2 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D5 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D6 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D7 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D8 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D9 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D10 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D11 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D12 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D13 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D14 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D15 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D16 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D17 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D18 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D19 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D20 -1.03108 0.00000 -0.00008 -0.00003 -0.00010 -1.03118 D21 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D22 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D23 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D24 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D27 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D30 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D31 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D32 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D33 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D34 -2.14370 0.00000 0.00010 -0.00007 0.00004 -2.14366 D35 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D36 3.07828 0.00000 0.00004 -0.00003 0.00000 3.07828 D37 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16826 D38 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D39 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D40 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D41 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D44 -0.94625 0.00000 -0.00005 -0.00001 -0.00005 -0.94630 D45 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03109 0.00000 0.00007 0.00002 0.00010 1.03118 D49 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D50 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D51 -1.06475 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D52 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D55 2.10439 0.00000 0.00004 -0.00003 0.00001 2.10441 D56 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D59 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D60 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D63 -1.73775 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D64 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D65 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D66 1.73774 0.00000 0.00031 0.00028 0.00060 1.73834 D67 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00004 0.00000 0.00004 -2.12048 D70 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D71 2.12050 0.00000 -0.00003 0.00001 -0.00003 2.12047 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00000 -0.00010 -0.00009 -2.02547 D74 -2.13731 0.00000 -0.00003 0.00011 0.00007 -2.13724 D75 2.02536 0.00000 0.00000 0.00010 0.00011 2.02547 D76 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D77 -1.86414 -0.00001 -0.00032 -0.00015 -0.00046 -1.86460 D78 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D79 2.30603 -0.00001 -0.00030 -0.00011 -0.00041 2.30562 D80 1.86415 0.00001 0.00031 0.00014 0.00045 1.86461 D81 -0.22451 0.00000 0.00026 0.00015 0.00041 -0.22410 D82 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2597 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8346 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.069 -DE/DX = 0.0 ! ! A5 A(5,1,17) 109.7826 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,6) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.2596 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,4,12) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(12,4,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(4,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(4,12,13) 109.5384 -DE/DX = 0.0 ! ! A27 A(4,12,14) 109.2238 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8463 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.98 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8076 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8075 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5275 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,23) 113.7508 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2742 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7506 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.0751 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.8761 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 57.749 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -122.2998 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -57.1265 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -176.3721 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 66.9377 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -54.7006 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 59.5407 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -57.1494 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -178.7877 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -59.7005 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -176.3906 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 61.9711 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 54.2166 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 177.2904 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -62.8133 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 177.8497 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) -59.0765 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) 60.8198 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -62.0678 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 61.006 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) -179.0977 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 179.9498 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -179.9499 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 179.0752 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -57.749 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 57.1264 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -0.8761 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 122.2998 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -122.8249 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 54.7008 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 176.3724 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -66.9375 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 178.7879 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -59.5405 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 57.1496 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -61.971 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 59.7006 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 176.3907 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -54.2161 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) -177.2899 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) 62.8139 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8494 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0768 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) -60.8194 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 62.0682 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -61.0055 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) 179.0982 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) -0.0001 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.8798 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.5729 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.8795 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0002 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.5475 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.5732 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5471 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0002 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4515 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5656 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4782 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4519 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5652 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4786 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) -0.0003 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.4965 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 122.4582 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.4957 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0004 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0457 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.4591 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0448 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0005 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -106.8074 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8643 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1259 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.8082 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8634 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.1251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733138 -1.294553 0.115465 2 6 0 0.627727 -0.669573 1.487133 3 6 0 0.627702 0.669176 1.487328 4 6 0 0.733091 1.294559 0.115841 5 1 0 0.714189 -2.387806 0.149366 6 1 0 0.557965 -1.278093 2.384710 7 1 0 0.557919 1.277434 2.385081 8 1 0 0.714103 2.387801 0.150059 9 6 0 2.039199 -0.777866 -0.557087 10 1 0 2.104160 -1.168255 -1.580694 11 1 0 2.903883 -1.169678 -0.013084 12 6 0 2.039172 0.778114 -0.556859 13 1 0 2.104122 1.168805 -1.580352 14 1 0 2.903841 1.169796 -0.012738 15 6 0 -2.343567 -0.000068 0.276547 16 6 0 -0.434708 0.777013 -0.760959 17 6 0 -0.434683 -0.776794 -0.761181 18 1 0 -3.402704 -0.000047 -0.008246 19 1 0 -0.338967 1.188063 -1.773582 20 1 0 -0.338936 -1.187551 -1.773922 21 1 0 -2.247181 -0.000218 1.372059 22 8 0 -1.723178 -1.143806 -0.275774 23 8 0 -1.723219 1.143844 -0.275460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 H 1.093943 2.179317 3.338078 3.682566 0.000000 6 H 2.276055 1.086650 2.145231 3.434672 2.500526 7 H 3.434672 2.145231 1.086650 2.276055 4.296141 8 H 3.682566 3.338078 2.179317 1.093943 4.775608 9 C 1.557269 2.486527 2.875045 2.540412 2.201508 10 H 2.184630 3.440945 3.868958 3.289910 2.532278 11 H 2.178131 2.771578 3.288406 3.286551 2.510973 12 C 2.540412 2.875044 2.486527 1.557269 3.503910 13 H 3.289912 3.868958 3.440945 2.184630 4.192054 14 H 3.286549 3.288402 2.771574 2.178130 4.180597 15 C 3.341819 3.277551 3.277548 3.341813 3.881667 16 C 2.534436 2.876682 2.489003 1.549318 3.487798 17 C 1.549318 2.489001 2.876679 2.534436 2.178155 18 H 4.335463 4.350724 4.350722 4.335459 4.761832 19 H 3.298679 3.875251 3.440527 2.174987 4.194485 20 H 2.174989 3.440526 3.875252 3.298684 2.499744 21 H 3.483767 2.954044 2.954037 3.483756 3.995656 22 O 2.491843 2.976490 3.452835 3.483137 2.769303 23 O 3.483144 3.452848 2.976502 2.491845 4.312074 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.331433 3.882628 3.503910 0.000000 10 H 4.257606 4.909137 4.192052 1.097449 0.000000 11 H 3.356262 4.152480 4.180599 1.094137 1.759819 12 C 3.882627 3.331433 2.201507 1.555979 2.200184 13 H 4.909137 4.257605 2.532277 2.200184 2.337060 14 H 4.152475 3.356259 2.510974 2.199388 2.926509 15 C 3.807439 3.807433 3.881658 4.528637 4.959463 16 C 3.886399 3.336659 2.178155 2.929066 3.301800 17 C 3.336657 3.886396 3.487798 2.482286 2.696398 18 H 4.800681 4.800678 4.761826 5.524539 5.844900 19 H 4.917093 4.255217 2.499745 3.316686 3.399751 20 H 4.255214 4.917093 4.194489 2.702601 2.450801 21 H 3.244576 3.244564 3.995638 4.764388 5.386764 22 O 3.507110 4.259807 4.312067 3.790584 4.043752 23 O 4.259822 3.507123 2.769303 4.234155 4.658140 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.926508 1.097449 0.000000 14 H 2.339474 1.094137 1.759819 0.000000 15 C 5.384014 4.528635 4.959463 5.384010 0.000000 16 C 3.936383 2.482285 2.696398 3.443838 2.307383 17 C 3.443839 2.929068 3.301807 3.936384 2.307384 18 H 6.414133 5.524538 5.844901 6.414130 1.096758 19 H 4.378855 2.702594 2.450794 3.690082 3.103724 20 H 3.690087 3.316696 3.399767 4.378864 3.103721 21 H 5.460744 4.764383 5.386760 5.460735 1.099744 22 O 4.634584 4.234154 4.658145 5.179888 1.413534 23 O 5.179894 3.790585 4.043750 4.634586 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159019 3.159019 0.000000 19 H 1.097056 2.212415 3.730215 0.000000 20 H 2.212415 1.097057 3.730209 2.375613 0.000000 21 H 2.904981 2.904985 1.800132 3.866310 3.866311 22 O 2.363283 1.424969 2.049528 3.097915 2.040218 23 O 1.424969 2.363282 2.049526 2.040216 3.097908 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073097 2.287649 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 0.731377 -1.294556 0.107849 2 6 0 0.632223 -0.669385 1.479897 3 6 0 0.632220 0.669364 1.479906 4 6 0 0.731371 1.294555 0.107867 5 1 0 0.712566 -2.387805 0.141987 6 1 0 0.566542 -1.277780 2.377866 7 1 0 0.566536 1.277747 2.377883 8 1 0 0.712556 2.387803 0.142020 9 6 0 2.034369 -0.777983 -0.570716 10 1 0 2.094661 -1.168514 -1.594554 11 1 0 2.901516 -1.169733 -0.030602 12 6 0 2.034366 0.777997 -0.570704 13 1 0 2.094661 1.168545 -1.594535 14 1 0 2.901511 1.169741 -0.030580 15 6 0 -2.344543 -0.000001 0.282763 16 6 0 -0.440417 0.776907 -0.763534 17 6 0 -0.440416 -0.776901 -0.763541 18 1 0 -3.404966 -0.000002 0.002797 19 1 0 -0.349283 1.187815 -1.776639 20 1 0 -0.349289 -1.187799 -1.776651 21 1 0 -2.243169 -0.000001 1.377824 22 8 0 -1.726693 -1.143825 -0.272220 23 8 0 -1.726699 1.143825 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.360505 -0.045469 0.008008 0.369219 -0.042708 2 C 0.360505 4.941697 0.664726 -0.045469 -0.036686 0.367828 3 C -0.045469 0.664726 4.941697 0.360506 0.006232 -0.047095 4 C 0.008008 -0.045469 0.360506 5.082385 0.000148 0.005446 5 H 0.369219 -0.036686 0.006232 0.000148 0.606830 -0.005661 6 H -0.042708 0.367828 -0.047095 0.005446 -0.005661 0.592201 7 H 0.005446 -0.047095 0.367828 -0.042708 -0.000137 -0.006758 8 H 0.000148 0.006232 -0.036686 0.369219 0.000001 -0.000137 9 C 0.327552 -0.029883 -0.030771 -0.043913 -0.036562 0.003026 10 H -0.036319 0.005205 0.000968 0.001133 -0.001858 -0.000170 11 H -0.025572 -0.004543 0.002201 0.001518 -0.002562 0.000506 12 C -0.043913 -0.030771 -0.029883 0.327552 0.005288 -0.000116 13 H 0.001133 0.000968 0.005205 -0.036319 -0.000157 0.000018 14 H 0.001518 0.002201 -0.004543 -0.025572 -0.000133 -0.000009 15 C 0.000408 0.001171 0.001171 0.000408 -0.000365 -0.000082 16 C -0.048107 -0.028431 -0.026687 0.343218 0.005480 0.000063 17 C 0.343218 -0.026687 -0.028431 -0.048107 -0.037270 0.002309 18 H -0.000444 0.000368 0.000368 -0.000444 -0.000004 -0.000003 19 H 0.002838 0.000872 0.005960 -0.064674 -0.000193 0.000019 20 H -0.064674 0.005960 0.000872 0.002838 -0.003932 -0.000173 21 H 0.002649 0.001422 0.001422 0.002649 0.000090 0.000313 22 O -0.049862 0.005344 -0.000935 0.000023 0.000432 0.000132 23 O 0.000024 -0.000935 0.005344 -0.049861 -0.000065 -0.000027 7 8 9 10 11 12 1 C 0.005446 0.000148 0.327552 -0.036319 -0.025572 -0.043913 2 C -0.047095 0.006232 -0.029883 0.005205 -0.004543 -0.030771 3 C 0.367828 -0.036686 -0.030771 0.000968 0.002201 -0.029883 4 C -0.042708 0.369219 -0.043913 0.001133 0.001518 0.327552 5 H -0.000137 0.000001 -0.036562 -0.001858 -0.002562 0.005288 6 H -0.006758 -0.000137 0.003026 -0.000170 0.000506 -0.000116 7 H 0.592201 -0.005661 -0.000116 0.000018 -0.000009 0.003026 8 H -0.005661 0.606830 0.005288 -0.000157 -0.000133 -0.036562 9 C -0.000116 0.005288 5.111681 0.360620 0.367223 0.351543 10 H 0.000018 -0.000157 0.360620 0.605968 -0.036783 -0.032473 11 H -0.000009 -0.000133 0.367223 -0.036783 0.583397 -0.030269 12 C 0.003026 -0.036562 0.351543 -0.032473 -0.030269 5.111681 13 H -0.000170 -0.001858 -0.032473 -0.008683 0.004279 0.360620 14 H 0.000506 -0.002562 -0.030269 0.004279 -0.009863 0.367222 15 C -0.000082 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.002309 -0.037270 -0.016249 0.001435 0.000220 -0.033795 17 C 0.000063 0.005480 -0.033795 -0.005205 0.003783 -0.016249 18 H -0.000003 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000173 -0.003932 0.000491 -0.000441 0.000020 0.000160 20 H 0.000019 -0.000193 0.000160 0.006535 -0.000230 0.000491 21 H 0.000313 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000027 -0.000065 0.002811 0.000069 -0.000061 0.000215 23 O 0.000132 0.000432 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.001133 0.001518 0.000408 -0.048107 0.343218 -0.000444 2 C 0.000968 0.002201 0.001171 -0.028431 -0.026687 0.000368 3 C 0.005205 -0.004543 0.001171 -0.026687 -0.028431 0.000368 4 C -0.036319 -0.025572 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000157 -0.000133 -0.000365 0.005480 -0.037270 -0.000004 6 H 0.000018 -0.000009 -0.000082 0.000063 0.002309 -0.000003 7 H -0.000170 0.000506 -0.000082 0.002309 0.000063 -0.000003 8 H -0.001858 -0.002562 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.032473 -0.030269 -0.000047 -0.016249 -0.033795 0.000014 10 H -0.008683 0.004279 -0.000008 0.001435 -0.005205 0.000000 11 H 0.004279 -0.009863 0.000002 0.000220 0.003783 0.000000 12 C 0.360620 0.367222 -0.000047 -0.033795 -0.016249 0.000014 13 H 0.605967 -0.036783 -0.000008 -0.005205 0.001435 0.000000 14 H -0.036783 0.583397 0.000002 0.003783 0.000220 0.000000 15 C -0.000008 0.000002 4.639607 -0.059602 -0.059602 0.364983 16 C -0.005205 0.003783 -0.059602 4.892629 0.331143 0.003253 17 C 0.001435 0.000220 -0.059602 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003253 0.003252 0.627349 19 H 0.006535 -0.000230 0.006309 0.365726 -0.034798 0.000260 20 H -0.000441 0.000020 0.006309 -0.034798 0.365725 0.000260 21 H -0.000003 0.000001 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 -0.036360 0.246286 -0.034084 23 O 0.000069 -0.000061 0.264797 0.246287 -0.036361 -0.034084 19 20 21 22 23 1 C 0.002838 -0.064674 0.002649 -0.049862 0.000024 2 C 0.000872 0.005960 0.001422 0.005344 -0.000935 3 C 0.005960 0.000872 0.001422 -0.000935 0.005344 4 C -0.064674 0.002838 0.002649 0.000023 -0.049861 5 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 6 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 7 H -0.000173 0.000019 0.000313 -0.000027 0.000132 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000491 0.000160 -0.000086 0.002811 0.000215 10 H -0.000441 0.006535 -0.000003 0.000069 0.000001 11 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 12 C 0.000160 0.000491 -0.000086 0.000215 0.002811 13 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 14 H -0.000230 0.000020 0.000001 0.000001 -0.000061 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365726 -0.034798 0.001235 -0.036360 0.246287 17 C -0.034798 0.365725 0.001235 0.246286 -0.036361 18 H 0.000260 0.000260 -0.069857 -0.034084 -0.034084 19 H 0.627299 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627300 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O 0.002296 -0.041649 -0.049626 8.247638 -0.048662 23 O -0.041649 0.002296 -0.049626 -0.048662 8.247637 Mulliken charges: 1 1 C -0.147984 2 C -0.113997 3 C -0.113998 4 C -0.147984 5 H 0.131865 6 H 0.131078 7 H 0.131078 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017080 3 C 0.017080 4 C -0.016119 9 C 0.006286 12 C 0.006286 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= -0.0001 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0001 XXXZ= -5.4142 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066116202D+02 E-N=-2.515053752339D+03 KE= 4.960199762865D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C9H12O2|RS5215|16- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.7331378505,-1.2945526871,0.115 4648879|C,0.6277267014,-0.6695725684,1.4871331835|C,0.6277023815,0.669 1762238,1.4873276364|C,0.733091323,1.2945586669,0.1158411591|H,0.71418 87363,-2.3878060645,0.1493658379|H,0.5579653903,-1.2780933535,2.384709 581|H,0.5579190356,1.2774335445,2.3850808833|H,0.714103286,2.387801494 5,0.1500593857|C,2.0391986196,-0.7778656676,-0.5570873799|H,2.10415969 47,-1.1682546719,-1.5806941177|H,2.9038829775,-1.1696776912,-0.0130836 879|C,2.0391717423,0.7781137981,-0.5568594972|H,2.104122283,1.16880513 93,-1.5803515233|H,2.9038408104,1.1697962192,-0.0127382047|C,-2.343567 1652,-0.0000681319,0.2765466222|C,-0.4347078389,0.7770132934,-0.760959 1684|C,-0.434682541,-0.7767942867,-0.7611811905|H,-3.4027042479,-0.000 0470778,-0.0082459732|H,-0.3389667541,1.1880626092,-1.7735819362|H,-0. 3389355338,-1.1875505692,-1.7739224099|H,-2.2471813871,-0.000218009,1. 3720588279|O,-1.7231778985,-1.1438057825,-0.2757743716|O,-1.7232194656 ,1.1438435725,-0.2754595443||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.5857096|RMSD=4.222e-009|RMSF=2.692e-005|Dipole=0.659006,0.0000075,0. 0376837|Quadrupole=-0.6949516,-1.3340653,2.0290169,0.0002158,-1.461315 ,-0.0004842|PG=C01 [X(C9H12O2)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 11 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:42:58 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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7331378505,-1.2945526871,0.1154648879 C,0,0.6277267014,-0.6695725684,1.4871331835 C,0,0.6277023815,0.6691762238,1.4873276364 C,0,0.733091323,1.2945586669,0.1158411591 H,0,0.7141887363,-2.3878060645,0.1493658379 H,0,0.5579653903,-1.2780933535,2.384709581 H,0,0.5579190356,1.2774335445,2.3850808833 H,0,0.714103286,2.3878014945,0.1500593857 C,0,2.0391986196,-0.7778656676,-0.5570873799 H,0,2.1041596947,-1.1682546719,-1.5806941177 H,0,2.9038829775,-1.1696776912,-0.0130836879 C,0,2.0391717423,0.7781137981,-0.5568594972 H,0,2.104122283,1.1688051393,-1.5803515233 H,0,2.9038408104,1.1697962192,-0.0127382047 C,0,-2.3435671652,-0.0000681319,0.2765466222 C,0,-0.4347078389,0.7770132934,-0.7609591684 C,0,-0.434682541,-0.7767942867,-0.7611811905 H,0,-3.4027042479,-0.0000470778,-0.0082459732 H,0,-0.3389667541,1.1880626092,-1.7735819362 H,0,-0.3389355338,-1.1875505692,-1.7739224099 H,0,-2.2471813871,-0.000218009,1.3720588279 O,0,-1.7231778985,-1.1438057825,-0.2757743716 O,0,-1.7232194656,1.1438435725,-0.2754595443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3387 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.5825 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.2597 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8346 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 111.069 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 109.7826 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 106.0767 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.5123 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4405 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 124.0472 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 121.5123 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 108.8347 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 109.5384 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 109.2238 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.8463 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.98 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8075 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5275 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 113.7508 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2742 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.3556 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.7506 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.0751 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.8761 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 57.749 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -122.2998 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -57.1265 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -176.3721 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 66.9377 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -54.7006 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 59.5407 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -57.1494 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) -178.7877 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -59.7005 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -176.3906 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 61.9711 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 54.2166 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 177.2904 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -62.8133 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 177.8497 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) -59.0765 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) 60.8198 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -62.0678 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 61.006 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) -179.0977 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 179.9498 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -179.9499 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 179.0752 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -57.749 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 57.1264 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -0.8761 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) 122.2998 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -122.8249 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) 54.7008 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 176.3724 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -66.9375 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 178.7879 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -59.5405 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 57.1496 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -61.971 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 59.7006 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 176.3907 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -54.2161 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) -177.2899 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) 62.8139 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -177.8494 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 59.0768 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) -60.8194 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 62.0682 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -61.0055 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) 179.0982 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,4) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -120.8798 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 120.5729 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,4) 120.8795 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.5475 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,4) -120.5732 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 118.5471 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0002 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 139.4515 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -99.5656 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 21.4782 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -139.4519 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 99.5652 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -21.4786 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,1) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -121.4965 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) 122.4582 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 121.4957 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0004 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -116.0457 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -122.4591 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 116.0448 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0005 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) -106.8074 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 12.8643 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 132.1259 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 106.8082 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -12.8634 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -132.1251 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 0.733138 -1.294553 0.115465 2 6 0 0.627727 -0.669573 1.487133 3 6 0 0.627702 0.669176 1.487328 4 6 0 0.733091 1.294559 0.115841 5 1 0 0.714189 -2.387806 0.149366 6 1 0 0.557965 -1.278093 2.384710 7 1 0 0.557919 1.277434 2.385081 8 1 0 0.714103 2.387801 0.150059 9 6 0 2.039199 -0.777866 -0.557087 10 1 0 2.104160 -1.168255 -1.580694 11 1 0 2.903883 -1.169678 -0.013084 12 6 0 2.039172 0.778114 -0.556859 13 1 0 2.104122 1.168805 -1.580352 14 1 0 2.903841 1.169796 -0.012738 15 6 0 -2.343567 -0.000068 0.276547 16 6 0 -0.434708 0.777013 -0.760959 17 6 0 -0.434683 -0.776794 -0.761181 18 1 0 -3.402704 -0.000047 -0.008246 19 1 0 -0.338967 1.188063 -1.773582 20 1 0 -0.338936 -1.187551 -1.773922 21 1 0 -2.247181 -0.000218 1.372059 22 8 0 -1.723178 -1.143806 -0.275774 23 8 0 -1.723219 1.143844 -0.275460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 H 1.093943 2.179317 3.338078 3.682566 0.000000 6 H 2.276055 1.086650 2.145231 3.434672 2.500526 7 H 3.434672 2.145231 1.086650 2.276055 4.296141 8 H 3.682566 3.338078 2.179317 1.093943 4.775608 9 C 1.557269 2.486527 2.875045 2.540412 2.201508 10 H 2.184630 3.440945 3.868958 3.289910 2.532278 11 H 2.178131 2.771578 3.288406 3.286551 2.510973 12 C 2.540412 2.875044 2.486527 1.557269 3.503910 13 H 3.289912 3.868958 3.440945 2.184630 4.192054 14 H 3.286549 3.288402 2.771574 2.178130 4.180597 15 C 3.341819 3.277551 3.277548 3.341813 3.881667 16 C 2.534436 2.876682 2.489003 1.549318 3.487798 17 C 1.549318 2.489001 2.876679 2.534436 2.178155 18 H 4.335463 4.350724 4.350722 4.335459 4.761832 19 H 3.298679 3.875251 3.440527 2.174987 4.194485 20 H 2.174989 3.440526 3.875252 3.298684 2.499744 21 H 3.483767 2.954044 2.954037 3.483756 3.995656 22 O 2.491843 2.976490 3.452835 3.483137 2.769303 23 O 3.483144 3.452848 2.976502 2.491845 4.312074 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.331433 3.882628 3.503910 0.000000 10 H 4.257606 4.909137 4.192052 1.097449 0.000000 11 H 3.356262 4.152480 4.180599 1.094137 1.759819 12 C 3.882627 3.331433 2.201507 1.555979 2.200184 13 H 4.909137 4.257605 2.532277 2.200184 2.337060 14 H 4.152475 3.356259 2.510974 2.199388 2.926509 15 C 3.807439 3.807433 3.881658 4.528637 4.959463 16 C 3.886399 3.336659 2.178155 2.929066 3.301800 17 C 3.336657 3.886396 3.487798 2.482286 2.696398 18 H 4.800681 4.800678 4.761826 5.524539 5.844900 19 H 4.917093 4.255217 2.499745 3.316686 3.399751 20 H 4.255214 4.917093 4.194489 2.702601 2.450801 21 H 3.244576 3.244564 3.995638 4.764388 5.386764 22 O 3.507110 4.259807 4.312067 3.790584 4.043752 23 O 4.259822 3.507123 2.769303 4.234155 4.658140 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.926508 1.097449 0.000000 14 H 2.339474 1.094137 1.759819 0.000000 15 C 5.384014 4.528635 4.959463 5.384010 0.000000 16 C 3.936383 2.482285 2.696398 3.443838 2.307383 17 C 3.443839 2.929068 3.301807 3.936384 2.307384 18 H 6.414133 5.524538 5.844901 6.414130 1.096758 19 H 4.378855 2.702594 2.450794 3.690082 3.103724 20 H 3.690087 3.316696 3.399767 4.378864 3.103721 21 H 5.460744 4.764383 5.386760 5.460735 1.099744 22 O 4.634584 4.234154 4.658145 5.179888 1.413534 23 O 5.179894 3.790585 4.043750 4.634586 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159019 3.159019 0.000000 19 H 1.097056 2.212415 3.730215 0.000000 20 H 2.212415 1.097057 3.730209 2.375613 0.000000 21 H 2.904981 2.904985 1.800132 3.866310 3.866311 22 O 2.363283 1.424969 2.049528 3.097915 2.040218 23 O 1.424969 2.363282 2.049526 2.040216 3.097908 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073097 2.287649 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 0.731377 -1.294556 0.107849 2 6 0 0.632223 -0.669385 1.479897 3 6 0 0.632220 0.669364 1.479906 4 6 0 0.731371 1.294555 0.107867 5 1 0 0.712566 -2.387805 0.141987 6 1 0 0.566542 -1.277780 2.377866 7 1 0 0.566536 1.277747 2.377883 8 1 0 0.712556 2.387803 0.142020 9 6 0 2.034369 -0.777983 -0.570716 10 1 0 2.094661 -1.168514 -1.594554 11 1 0 2.901516 -1.169733 -0.030602 12 6 0 2.034366 0.777997 -0.570704 13 1 0 2.094661 1.168545 -1.594535 14 1 0 2.901511 1.169741 -0.030580 15 6 0 -2.344543 -0.000001 0.282763 16 6 0 -0.440417 0.776907 -0.763534 17 6 0 -0.440416 -0.776901 -0.763541 18 1 0 -3.404966 -0.000002 0.002797 19 1 0 -0.349283 1.187815 -1.776639 20 1 0 -0.349289 -1.187799 -1.776651 21 1 0 -2.243169 -0.000001 1.377824 22 8 0 -1.726693 -1.143825 -0.272220 23 8 0 -1.726699 1.143825 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 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 674.9066116202 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= 8.99D-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\rs5215\Transition Structures\Exercise 2 Endo\ENDO product opt b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.26D-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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-13 7.94D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.360505 -0.045469 0.008008 0.369219 -0.042708 2 C 0.360505 4.941697 0.664726 -0.045469 -0.036686 0.367828 3 C -0.045469 0.664726 4.941698 0.360506 0.006232 -0.047095 4 C 0.008008 -0.045469 0.360506 5.082385 0.000148 0.005446 5 H 0.369219 -0.036686 0.006232 0.000148 0.606830 -0.005661 6 H -0.042708 0.367828 -0.047095 0.005446 -0.005661 0.592201 7 H 0.005446 -0.047095 0.367828 -0.042708 -0.000137 -0.006758 8 H 0.000148 0.006232 -0.036686 0.369219 0.000001 -0.000137 9 C 0.327552 -0.029883 -0.030771 -0.043913 -0.036562 0.003026 10 H -0.036319 0.005205 0.000968 0.001133 -0.001858 -0.000170 11 H -0.025572 -0.004543 0.002201 0.001518 -0.002562 0.000506 12 C -0.043913 -0.030771 -0.029883 0.327552 0.005288 -0.000116 13 H 0.001133 0.000968 0.005205 -0.036319 -0.000157 0.000018 14 H 0.001518 0.002201 -0.004543 -0.025572 -0.000133 -0.000009 15 C 0.000408 0.001171 0.001171 0.000408 -0.000365 -0.000082 16 C -0.048107 -0.028431 -0.026687 0.343218 0.005480 0.000063 17 C 0.343218 -0.026687 -0.028431 -0.048107 -0.037270 0.002309 18 H -0.000444 0.000368 0.000368 -0.000444 -0.000004 -0.000003 19 H 0.002838 0.000872 0.005960 -0.064674 -0.000193 0.000019 20 H -0.064674 0.005960 0.000872 0.002838 -0.003932 -0.000173 21 H 0.002649 0.001422 0.001422 0.002649 0.000090 0.000313 22 O -0.049862 0.005344 -0.000935 0.000023 0.000432 0.000132 23 O 0.000024 -0.000935 0.005344 -0.049861 -0.000065 -0.000027 7 8 9 10 11 12 1 C 0.005446 0.000148 0.327552 -0.036319 -0.025572 -0.043913 2 C -0.047095 0.006232 -0.029883 0.005205 -0.004543 -0.030771 3 C 0.367828 -0.036686 -0.030771 0.000968 0.002201 -0.029883 4 C -0.042708 0.369219 -0.043913 0.001133 0.001518 0.327552 5 H -0.000137 0.000001 -0.036562 -0.001858 -0.002562 0.005288 6 H -0.006758 -0.000137 0.003026 -0.000170 0.000506 -0.000116 7 H 0.592201 -0.005661 -0.000116 0.000018 -0.000009 0.003026 8 H -0.005661 0.606830 0.005288 -0.000157 -0.000133 -0.036562 9 C -0.000116 0.005288 5.111681 0.360620 0.367223 0.351543 10 H 0.000018 -0.000157 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000009 -0.000133 0.367223 -0.036783 0.583397 -0.030269 12 C 0.003026 -0.036562 0.351543 -0.032473 -0.030269 5.111681 13 H -0.000170 -0.001858 -0.032473 -0.008683 0.004279 0.360620 14 H 0.000506 -0.002562 -0.030269 0.004279 -0.009863 0.367222 15 C -0.000082 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.002309 -0.037270 -0.016249 0.001435 0.000220 -0.033795 17 C 0.000063 0.005480 -0.033795 -0.005205 0.003783 -0.016249 18 H -0.000003 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000173 -0.003932 0.000491 -0.000441 0.000020 0.000160 20 H 0.000019 -0.000193 0.000160 0.006535 -0.000230 0.000491 21 H 0.000313 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000027 -0.000065 0.002811 0.000069 -0.000061 0.000215 23 O 0.000132 0.000432 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.001133 0.001518 0.000408 -0.048107 0.343218 -0.000444 2 C 0.000968 0.002201 0.001171 -0.028431 -0.026687 0.000368 3 C 0.005205 -0.004543 0.001171 -0.026687 -0.028431 0.000368 4 C -0.036319 -0.025572 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000157 -0.000133 -0.000365 0.005480 -0.037270 -0.000004 6 H 0.000018 -0.000009 -0.000082 0.000063 0.002309 -0.000003 7 H -0.000170 0.000506 -0.000082 0.002309 0.000063 -0.000003 8 H -0.001858 -0.002562 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.032473 -0.030269 -0.000047 -0.016249 -0.033795 0.000014 10 H -0.008683 0.004279 -0.000008 0.001435 -0.005205 0.000000 11 H 0.004279 -0.009863 0.000002 0.000220 0.003783 0.000000 12 C 0.360620 0.367222 -0.000047 -0.033795 -0.016249 0.000014 13 H 0.605967 -0.036783 -0.000008 -0.005205 0.001435 0.000000 14 H -0.036783 0.583397 0.000002 0.003783 0.000220 0.000000 15 C -0.000008 0.000002 4.639606 -0.059602 -0.059602 0.364983 16 C -0.005205 0.003783 -0.059602 4.892630 0.331143 0.003253 17 C 0.001435 0.000220 -0.059602 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003253 0.003252 0.627350 19 H 0.006535 -0.000230 0.006309 0.365726 -0.034798 0.000260 20 H -0.000441 0.000020 0.006309 -0.034798 0.365725 0.000260 21 H -0.000003 0.000001 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 -0.036360 0.246287 -0.034084 23 O 0.000069 -0.000061 0.264797 0.246287 -0.036361 -0.034084 19 20 21 22 23 1 C 0.002838 -0.064674 0.002649 -0.049862 0.000024 2 C 0.000872 0.005960 0.001422 0.005344 -0.000935 3 C 0.005960 0.000872 0.001422 -0.000935 0.005344 4 C -0.064674 0.002838 0.002649 0.000023 -0.049861 5 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 6 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 7 H -0.000173 0.000019 0.000313 -0.000027 0.000132 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000491 0.000160 -0.000086 0.002811 0.000215 10 H -0.000441 0.006535 -0.000003 0.000069 0.000001 11 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 12 C 0.000160 0.000491 -0.000086 0.000215 0.002811 13 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 14 H -0.000230 0.000020 0.000001 0.000001 -0.000061 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365726 -0.034798 0.001235 -0.036360 0.246287 17 C -0.034798 0.365725 0.001235 0.246287 -0.036361 18 H 0.000260 0.000260 -0.069857 -0.034084 -0.034084 19 H 0.627299 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627300 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O 0.002296 -0.041649 -0.049626 8.247638 -0.048662 23 O -0.041649 0.002296 -0.049626 -0.048662 8.247637 Mulliken charges: 1 1 C -0.147983 2 C -0.113997 3 C -0.113999 4 C -0.147984 5 H 0.131865 6 H 0.131078 7 H 0.131078 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.211412 16 C 0.129724 17 C 0.129723 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017081 3 C 0.017079 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263125 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.049085 2 C -0.035100 3 C -0.035102 4 C 0.049083 5 H -0.043183 6 H 0.011830 7 H 0.011831 8 H -0.043183 9 C 0.091033 10 H -0.042335 11 H -0.040329 12 C 0.091033 13 H -0.042335 14 H -0.040329 15 C 0.839480 16 C 0.434934 17 C 0.434933 18 H -0.079990 19 H -0.070860 20 H -0.070861 21 H -0.093061 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005902 2 C -0.023270 3 C -0.023271 4 C 0.005900 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364074 17 C 0.364072 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= -0.0001 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0001 XXXZ= -5.4141 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066116202D+02 E-N=-2.515053750064D+03 KE= 4.960199754925D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8774 -0.0011 -0.0007 -0.0005 8.7541 9.6999 Low frequencies --- 82.0108 179.8819 221.6573 Diagonal vibrational polarizability: 11.8382068 3.6653952 7.4604056 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 -- 82.0106 179.8773 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 2 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 3 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 4 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 5 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 6 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 7 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 8 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 9 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 12 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 14 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 15 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 16 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 17 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 18 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 19 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 20 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 21 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 22 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 23 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0800 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 4 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 11 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 13 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 14 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 4 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 6 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 8 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 10 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 11 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 12 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 13 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 14 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 23 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 2 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 3 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 4 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 5 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 6 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 7 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 8 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 9 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 10 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 11 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 12 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 13 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 14 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 15 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 22 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 23 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 2 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 4 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 6 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 8 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 9 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 10 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 11 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 12 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 13 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 14 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 23 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 0.11 0.03 0.00 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 -0.04 0.00 0.00 3 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 -0.04 0.00 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 0.11 -0.03 0.00 5 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 0.01 6 1 0.04 -0.02 -0.12 0.12 0.30 0.32 0.19 -0.03 -0.01 7 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 0.19 0.03 -0.01 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 0.45 -0.03 0.01 9 6 -0.02 0.09 0.11 0.03 0.05 -0.01 -0.10 0.13 0.00 10 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 0.08 -0.06 0.09 11 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 -0.11 0.34 0.17 12 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 -0.10 -0.13 0.00 13 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 0.08 0.06 0.09 14 1 0.04 0.24 -0.23 -0.09 0.12 0.06 -0.11 -0.34 0.17 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 0.02 0.08 -0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 0.02 -0.08 -0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 -0.02 0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 -0.02 -0.17 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 0.02 22 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.00 23 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 2 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 3 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 4 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 5 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 6 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 7 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 8 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 9 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 10 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 11 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 12 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 13 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 14 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1211 9.9727 3.6446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 6 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 7 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 10 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 11 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 12 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 13 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 14 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 22 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 23 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 2 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 3 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 5 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 7 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 9 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 10 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 11 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 12 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 13 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 14 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 22 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 23 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6999 1114.8400 1140.4469 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 2 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 3 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 4 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 5 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 6 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 7 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 10 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 11 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 12 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 13 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 14 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 23 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4077 112.9449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 4 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 6 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 7 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 8 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 10 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 11 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 12 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 13 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 14 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 15 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 23 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 6 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 8 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 10 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 11 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 12 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 13 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 14 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 15 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 2 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 4 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 6 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 8 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 10 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 11 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 12 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 13 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 14 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 2 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 4 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 6 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 8 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 10 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 11 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 12 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 13 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 14 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 2 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 5 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 6 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 8 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 9 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 10 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 11 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 12 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 13 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 14 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 23 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 5 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 9 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 10 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 11 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 13 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 14 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 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 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 5 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 9 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 12 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 21 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0875 3042.4301 3046.0033 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1448 32.8100 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 10 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 11 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 12 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 13 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 14 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8385 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0194 102.5452 88.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 10 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 11 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 12 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 13 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 14 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 -0.30 0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 6 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 10 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 11 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 12 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 14 1 0.47 0.21 0.30 0.24 0.10 0.15 0.03 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2456 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 7 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379661552.735971703.80592 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822874 -176.891203 Total V=0 0.147900D+16 15.169968 34.930143 Vib (Bot) 0.372497D-90 -90.428878 -208.220185 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047916 0.110330 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563964 3.601161 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544344 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002168 -0.000024162 -0.000058713 2 6 -0.000001344 0.000043638 0.000021279 3 6 -0.000001502 -0.000043739 0.000021339 4 6 -0.000002051 0.000024248 -0.000058870 5 1 -0.000002354 0.000015262 0.000005297 6 1 -0.000001156 -0.000010961 0.000005529 7 1 -0.000001158 0.000011010 0.000005557 8 1 -0.000002372 -0.000015245 0.000005317 9 6 0.000011641 -0.000031757 0.000011075 10 1 -0.000003068 0.000002702 0.000004401 11 1 -0.000009776 0.000003293 -0.000003642 12 6 0.000011636 0.000031774 0.000011165 13 1 -0.000003075 -0.000002712 0.000004398 14 1 -0.000009753 -0.000003286 -0.000003653 15 6 0.000004489 -0.000000060 -0.000061591 16 6 0.000055726 -0.000082391 -0.000014566 17 6 0.000055706 0.000082340 -0.000014393 18 1 -0.000015843 -0.000000058 0.000024748 19 1 0.000008483 -0.000007047 0.000005052 20 1 0.000008494 0.000006998 0.000005092 21 1 -0.000010311 0.000000034 -0.000002767 22 8 -0.000045186 0.000011914 0.000043852 23 8 -0.000045058 -0.000011793 0.000044097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082391 RMS 0.000026922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067051 RMS 0.000011627 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015463 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R6 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A3 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A4 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A5 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A8 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A11 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A27 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A35 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D2 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D5 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 -3.07827 0.00000 0.00000 0.00000 0.00000 -3.07828 D8 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D9 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D10 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D11 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D12 -3.12043 0.00000 0.00000 0.00000 0.00000 -3.12044 D13 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D14 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D15 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D16 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D17 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D18 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D19 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D20 -1.03108 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D21 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D22 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D23 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D24 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D27 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D30 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D31 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D34 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D36 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D37 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D38 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D41 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D43 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D44 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D45 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D46 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D48 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D50 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D55 2.10439 0.00000 0.00000 0.00001 0.00001 2.10441 D56 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00000 -0.00002 -0.00002 -2.06907 D59 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D60 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D63 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D64 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D65 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D66 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 D67 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 -2.12051 0.00000 0.00000 0.00000 0.00000 -2.12052 D70 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D71 2.12050 0.00000 0.00000 0.00002 0.00002 2.12052 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D74 -2.13731 0.00000 0.00000 0.00007 0.00007 -2.13724 D75 2.02536 0.00000 0.00000 0.00006 0.00006 2.02542 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D78 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D79 2.30603 -0.00001 0.00000 -0.00041 -0.00041 2.30562 D80 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D81 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D82 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.163526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2597 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8346 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.069 -DE/DX = 0.0 ! ! A5 A(5,1,17) 109.7826 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,6) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.2596 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,4,12) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(12,4,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(4,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(4,12,13) 109.5384 -DE/DX = 0.0 ! ! A27 A(4,12,14) 109.2238 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8463 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.98 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8076 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8075 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5275 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,23) 113.7508 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2742 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7506 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.0751 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.8761 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 57.749 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -122.2998 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -57.1265 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -176.3721 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 66.9377 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -54.7006 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 59.5407 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -57.1494 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -178.7877 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -59.7005 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -176.3906 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 61.9711 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 54.2166 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 177.2904 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -62.8133 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 177.8497 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) -59.0765 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) 60.8198 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -62.0678 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 61.006 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) -179.0977 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 179.9498 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -179.9499 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 179.0752 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -57.749 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 57.1264 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -0.8761 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 122.2998 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -122.8249 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 54.7008 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 176.3724 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -66.9375 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 178.7879 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -59.5405 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 57.1496 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -61.971 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 59.7006 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 176.3907 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -54.2161 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) -177.2899 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) 62.8139 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8494 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0768 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) -60.8194 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 62.0682 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -61.0055 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) 179.0982 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) -0.0001 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.8798 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.5729 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.8795 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0002 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.5475 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.5732 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5471 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0002 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4515 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5656 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4782 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4519 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5652 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4786 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) -0.0003 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.4965 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 122.4582 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.4957 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0004 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0457 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.4591 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0448 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0005 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -106.8074 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8643 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1259 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.8082 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8634 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.1251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|RS5215|16- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7331378505,-1.2945526871,0.11 54648879|C,0.6277267014,-0.6695725684,1.4871331835|C,0.6277023815,0.66 91762238,1.4873276364|C,0.733091323,1.2945586669,0.1158411591|H,0.7141 887363,-2.3878060645,0.1493658379|H,0.5579653903,-1.2780933535,2.38470 9581|H,0.5579190356,1.2774335445,2.3850808833|H,0.714103286,2.38780149 45,0.1500593857|C,2.0391986196,-0.7778656676,-0.5570873799|H,2.1041596 947,-1.1682546719,-1.5806941177|H,2.9038829775,-1.1696776912,-0.013083 6879|C,2.0391717423,0.7781137981,-0.5568594972|H,2.104122283,1.1688051 393,-1.5803515233|H,2.9038408104,1.1697962192,-0.0127382047|C,-2.34356 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love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 10 minutes 6.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:53:04 2017.