Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. 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-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_ TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 1.05074 -0.00235 1.40151 H 0.00373 0.00142 1.73337 H 1.6575 -0.00677 2.33352 C 1.45863 -1.16008 0.50469 H 1.22148 -2.1862 0.73615 C 2.53205 -0.71055 -0.29093 H 3.18094 -1.33622 -0.87938 C 1.46808 1.15491 0.50922 H 1.23346 2.18163 0.73985 C 2.53697 0.70061 -0.28878 H 3.18985 1.32345 -0.87586 C -1.13291 1.46754 -0.25484 C -2.22958 0.67193 0.3929 C -2.233 -0.66122 0.39374 C -1.14059 -1.46314 -0.25287 C -0.05655 -0.6991 -0.927 C -0.05468 0.69736 -0.92913 H -3.01795 1.27244 0.85371 H -3.02444 -1.2571 0.8553 H 0.45978 -1.2488 -1.71882 H 0.4672 1.24378 -1.71921 O -1.16746 -2.67674 -0.22469 O -1.15335 2.68137 -0.22651 Add virtual bond connecting atoms C16 and C4 Dist= 4.03D+00. Add virtual bond connecting atoms C17 and C8 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1121 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5202 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5197 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0783 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4097 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.1349 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0765 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4112 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0781 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4092 calculate D2E/DX2 analytically ! ! R12 R(8,17) 2.1441 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.5018 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4867 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2143 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3332 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5015 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4877 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2142 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3965 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4791 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.889 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.8849 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.1802 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.1971 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.1991 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6201 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.1218 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 92.3352 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.3036 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 101.147 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 95.3404 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.6026 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.704 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.447 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6708 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.1755 calculate D2E/DX2 analytically ! ! A18 A(1,8,17) 92.0829 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.3857 calculate D2E/DX2 analytically ! ! A20 A(9,8,17) 101.0799 calculate D2E/DX2 analytically ! ! A21 A(10,8,17) 95.1651 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.6994 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4413 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.6154 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.794 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 120.478 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 122.7248 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 122.1354 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 114.6791 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 123.1848 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 122.1367 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 123.184 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 114.6786 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 116.8064 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.5113 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.6792 calculate D2E/DX2 analytically ! ! A37 A(4,16,15) 95.876 calculate D2E/DX2 analytically ! ! A38 A(4,16,17) 102.4741 calculate D2E/DX2 analytically ! ! A39 A(4,16,20) 92.4039 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 121.0125 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 114.4567 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 120.0631 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 95.7545 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 102.3171 calculate D2E/DX2 analytically ! ! A45 A(8,17,21) 92.2419 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.0887 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 114.5229 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 120.1034 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -48.041 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.0986 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 56.7814 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.5919 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -87.2686 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 176.4143 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -172.8042 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.3353 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,16) -67.9819 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 47.5666 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -153.0736 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,17) -57.0159 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -72.0764 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 87.2834 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,17) -176.6588 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 172.3327 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.3075 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,17) 67.7503 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 166.4701 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -18.9926 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 8.6129 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -176.8498 calculate D2E/DX2 analytically ! ! D23 D(16,4,6,7) -99.423 calculate D2E/DX2 analytically ! ! D24 D(16,4,6,10) 75.1143 calculate D2E/DX2 analytically ! ! D25 D(1,4,16,15) -85.6211 calculate D2E/DX2 analytically ! ! D26 D(1,4,16,17) 37.9682 calculate D2E/DX2 analytically ! ! D27 D(1,4,16,20) 159.4887 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,15) 38.2912 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,17) 161.8805 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,20) -76.599 calculate D2E/DX2 analytically ! ! D31 D(6,4,16,15) 166.9366 calculate D2E/DX2 analytically ! ! D32 D(6,4,16,17) -69.4741 calculate D2E/DX2 analytically ! ! D33 D(6,4,16,20) 52.0464 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0698 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -174.5062 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 174.6177 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0417 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 18.8926 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -166.5433 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 177.2641 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -8.1718 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,6) -74.8995 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,11) 99.6646 calculate D2E/DX2 analytically ! ! D44 D(1,8,17,12) 85.6963 calculate D2E/DX2 analytically ! ! D45 D(1,8,17,16) -37.8913 calculate D2E/DX2 analytically ! ! D46 D(1,8,17,21) -159.3792 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) -38.1902 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,16) -161.7778 calculate D2E/DX2 analytically ! ! D49 D(9,8,17,21) 76.7342 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) -166.8468 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,16) 69.5656 calculate D2E/DX2 analytically ! ! D52 D(10,8,17,21) -51.9224 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 1.3409 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,18) -178.3677 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,14) -179.2853 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,18) 1.0061 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,8) -109.5471 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,16) -1.4201 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,21) 155.336 calculate D2E/DX2 analytically ! ! D60 D(23,12,17,8) 71.0944 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 179.2215 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -24.0225 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) 0.0011 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,19) -179.683 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,15) 179.6847 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,19) 0.0006 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -1.2578 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,22) 179.3701 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) 178.4512 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,22) -0.9209 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,4) 109.5231 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) 1.1487 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,20) -155.1332 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,4) -71.1195 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,17) -179.494 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,20) 24.2241 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,8) -0.0414 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,12) -104.6076 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,21) 99.9134 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,8) 104.7516 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) 0.1855 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -155.2936 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,8) -100.2761 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 155.1577 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.3214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050740 -0.002349 1.401510 2 1 0 0.003735 0.001415 1.733369 3 1 0 1.657502 -0.006774 2.333523 4 6 0 1.458633 -1.160083 0.504688 5 1 0 1.221477 -2.186202 0.736149 6 6 0 2.532048 -0.710546 -0.290931 7 1 0 3.180938 -1.336223 -0.879384 8 6 0 1.468076 1.154906 0.509220 9 1 0 1.233463 2.181625 0.739852 10 6 0 2.536972 0.700606 -0.288784 11 1 0 3.189847 1.323453 -0.875864 12 6 0 -1.132906 1.467537 -0.254842 13 6 0 -2.229584 0.671933 0.392898 14 6 0 -2.232996 -0.661224 0.393736 15 6 0 -1.140590 -1.463141 -0.252865 16 6 0 -0.056550 -0.699103 -0.926995 17 6 0 -0.054684 0.697362 -0.929133 18 1 0 -3.017950 1.272443 0.853707 19 1 0 -3.024440 -1.257104 0.855295 20 1 0 0.459776 -1.248802 -1.718823 21 1 0 0.467200 1.243778 -1.719207 22 8 0 -1.167462 -2.676743 -0.224690 23 8 0 -1.153352 2.681370 -0.226514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098346 0.000000 3 H 1.112127 1.759317 0.000000 4 C 1.520202 2.230575 2.171245 0.000000 5 H 2.289338 2.694997 2.737084 1.078303 0.000000 6 C 2.358002 3.316180 2.854450 1.409721 2.224871 7 H 3.394030 4.325549 3.796190 2.216531 2.678040 8 C 1.519734 2.230107 2.171051 2.315012 3.357873 9 H 2.289307 2.693069 2.740198 3.357531 4.367845 10 C 2.357992 3.315910 2.854882 2.292286 3.333868 11 H 3.394107 4.325181 3.797071 3.327307 4.334829 12 C 3.110045 2.719273 4.081617 3.767937 4.458137 13 C 3.497496 2.689641 4.397283 4.119675 4.494060 14 C 3.497520 2.690106 4.396254 3.726834 3.791593 15 C 3.110112 2.720208 4.079182 2.724278 2.660887 16 C 2.670860 2.751708 3.748102 2.134947 2.571160 17 C 2.672725 2.752576 3.751308 2.792145 3.566047 18 H 4.298770 3.394097 5.068145 5.106740 5.472548 19 H 4.298820 3.394809 5.066464 4.497809 4.348014 20 H 3.411651 3.699817 4.404394 2.439178 2.736018 21 H 3.410605 3.698452 4.405147 3.421578 4.285145 22 O 3.836316 3.518270 4.653343 3.119074 2.621234 23 O 3.835470 3.515984 4.656264 4.702540 5.500889 6 7 8 9 10 6 C 0.000000 7 H 1.076478 0.000000 8 C 2.291766 3.326836 0.000000 9 H 3.333691 4.334725 1.078140 0.000000 10 C 1.411163 2.216342 1.409162 2.225005 0.000000 11 H 2.216303 2.659693 2.216159 2.678514 1.076497 12 C 4.263478 5.182699 2.728853 2.664403 3.749312 13 C 5.005198 5.909749 3.730882 3.793711 4.815139 14 C 4.814233 5.602422 4.124269 4.496435 5.007295 15 C 3.749149 4.368550 3.773604 4.461607 4.267031 16 C 2.665623 3.299926 2.797240 3.569469 3.015436 17 C 3.013419 3.821936 2.144063 2.578347 2.669595 18 H 6.003742 6.945139 4.500768 4.349033 5.699950 19 H 5.699748 6.443763 5.110799 5.474297 6.005901 20 H 2.573501 2.849039 3.429090 4.290863 3.187467 21 H 3.181659 3.837457 2.444492 2.741111 2.573926 22 O 4.190070 4.597194 4.708101 5.504409 5.013324 23 O 5.009133 5.945869 3.121423 2.623069 4.188769 11 12 13 14 15 11 H 0.000000 12 C 4.369511 0.000000 13 C 5.603969 1.501750 0.000000 14 C 5.912533 2.482433 1.333162 0.000000 15 C 5.187091 2.930689 2.482229 1.501504 0.000000 16 C 3.825237 2.510909 2.888587 2.546111 1.487733 17 C 3.304817 1.486742 2.545310 2.888040 2.510837 18 H 6.444436 2.195525 1.092922 2.137007 3.497486 19 H 6.947917 3.497709 2.137005 1.092929 2.195305 20 H 3.844523 3.472517 3.921893 3.472632 2.180859 21 H 2.851382 2.180545 3.472843 3.922323 3.473120 22 O 5.950775 4.144533 3.566952 2.362229 1.214226 23 O 4.596626 1.214335 2.362157 3.566970 4.144614 16 17 18 19 20 16 C 0.000000 17 C 1.396468 0.000000 18 H 3.978415 3.505735 0.000000 19 H 3.506608 3.977885 2.529556 0.000000 20 H 1.093505 2.162368 5.006912 4.331965 0.000000 21 H 2.162568 1.093230 4.332088 5.007397 2.492591 22 O 2.374535 3.622029 4.492584 2.574900 2.630466 23 O 3.622326 2.374243 2.574622 4.492533 4.502823 21 22 23 21 H 0.000000 22 O 4.502908 0.000000 23 O 2.630778 5.358131 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.050740 -0.002349 1.401510 2 1 0 0.003735 0.001415 1.733369 3 1 0 1.657502 -0.006774 2.333523 4 6 0 1.458633 -1.160083 0.504688 5 1 0 1.221477 -2.186202 0.736149 6 6 0 2.532048 -0.710546 -0.290931 7 1 0 3.180938 -1.336223 -0.879384 8 6 0 1.468076 1.154906 0.509220 9 1 0 1.233463 2.181625 0.739852 10 6 0 2.536972 0.700606 -0.288784 11 1 0 3.189847 1.323453 -0.875864 12 6 0 -1.132906 1.467537 -0.254842 13 6 0 -2.229584 0.671933 0.392898 14 6 0 -2.232996 -0.661224 0.393736 15 6 0 -1.140590 -1.463141 -0.252865 16 6 0 -0.056550 -0.699103 -0.926995 17 6 0 -0.054684 0.697362 -0.929133 18 1 0 -3.017950 1.272443 0.853707 19 1 0 -3.024440 -1.257104 0.855295 20 1 0 0.459776 -1.248802 -1.718823 21 1 0 0.467200 1.243778 -1.719207 22 8 0 -1.167461 -2.676743 -0.224690 23 8 0 -1.153352 2.681370 -0.226514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359124 0.9441451 0.6128457 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.4574207109 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= 215 RedAO= T EigKep= 5.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.520897431 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.41D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 3.42D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.37D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 5.30D-07 7.17D-05. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 6.32D-10 2.79D-06. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.34D-13 8.97D-08. 9 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 6.98D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 403 with 72 vectors. 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) (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) (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 -- -19.13763 -19.13721 -10.27898 -10.27865 -10.22276 Alpha occ. eigenvalues -- -10.22273 -10.21645 -10.21556 -10.21030 -10.20493 Alpha occ. eigenvalues -- -10.20431 -10.20426 -10.20381 -1.04317 -1.04129 Alpha occ. eigenvalues -- -0.88538 -0.83424 -0.76923 -0.72666 -0.72510 Alpha occ. eigenvalues -- -0.68345 -0.62061 -0.58817 -0.57337 -0.54978 Alpha occ. eigenvalues -- -0.53551 -0.49335 -0.48554 -0.47311 -0.46875 Alpha occ. eigenvalues -- -0.44267 -0.42110 -0.41217 -0.40604 -0.40222 Alpha occ. eigenvalues -- -0.39352 -0.38961 -0.38653 -0.38217 -0.37000 Alpha occ. eigenvalues -- -0.33654 -0.29006 -0.25757 -0.25619 -0.24314 Alpha occ. eigenvalues -- -0.24248 Alpha virt. eigenvalues -- -0.09464 -0.03348 -0.00558 0.03462 0.07037 Alpha virt. eigenvalues -- 0.09803 0.10646 0.12512 0.13354 0.13716 Alpha virt. eigenvalues -- 0.15284 0.16226 0.16273 0.17005 0.17295 Alpha virt. eigenvalues -- 0.18495 0.19069 0.20826 0.22073 0.26068 Alpha virt. eigenvalues -- 0.28490 0.29674 0.30373 0.32446 0.34775 Alpha virt. eigenvalues -- 0.36438 0.40383 0.46043 0.47260 0.48056 Alpha virt. eigenvalues -- 0.49625 0.51857 0.52078 0.52467 0.53874 Alpha virt. eigenvalues -- 0.55837 0.57739 0.57882 0.58679 0.60807 Alpha virt. eigenvalues -- 0.62232 0.62621 0.64665 0.66237 0.66304 Alpha virt. eigenvalues -- 0.67241 0.68046 0.69073 0.73093 0.74288 Alpha virt. eigenvalues -- 0.75152 0.79557 0.79712 0.80070 0.82056 Alpha virt. eigenvalues -- 0.82122 0.82889 0.83139 0.84047 0.85017 Alpha virt. eigenvalues -- 0.86133 0.87302 0.88837 0.89350 0.91897 Alpha virt. eigenvalues -- 0.92322 0.92726 0.95591 1.00401 1.01018 Alpha virt. eigenvalues -- 1.03599 1.03771 1.04486 1.06631 1.07208 Alpha virt. eigenvalues -- 1.09687 1.12390 1.15652 1.17651 1.20210 Alpha virt. eigenvalues -- 1.20784 1.24216 1.25040 1.29638 1.33377 Alpha virt. eigenvalues -- 1.35598 1.40700 1.42110 1.43281 1.43812 Alpha virt. eigenvalues -- 1.45285 1.46374 1.48734 1.51719 1.54515 Alpha virt. eigenvalues -- 1.59894 1.64811 1.66705 1.70316 1.72369 Alpha virt. eigenvalues -- 1.76809 1.77830 1.80692 1.82127 1.83174 Alpha virt. eigenvalues -- 1.84528 1.88415 1.89436 1.89730 1.90986 Alpha virt. eigenvalues -- 1.91313 1.94626 1.96567 1.97858 2.00333 Alpha virt. eigenvalues -- 2.01794 2.06391 2.06855 2.07740 2.08009 Alpha virt. eigenvalues -- 2.08856 2.13008 2.13408 2.18355 2.19680 Alpha virt. eigenvalues -- 2.24604 2.24760 2.25966 2.29366 2.31647 Alpha virt. eigenvalues -- 2.32084 2.37050 2.37844 2.41318 2.44933 Alpha virt. eigenvalues -- 2.47417 2.54231 2.57037 2.58826 2.60695 Alpha virt. eigenvalues -- 2.62368 2.63055 2.64835 2.65544 2.66835 Alpha virt. eigenvalues -- 2.68739 2.72226 2.78516 2.85457 2.91294 Alpha virt. eigenvalues -- 2.95731 2.97125 2.98721 3.04306 3.18892 Alpha virt. eigenvalues -- 3.26270 4.05074 4.07515 4.10651 4.18726 Alpha virt. eigenvalues -- 4.22920 4.34133 4.36692 4.37458 4.48300 Alpha virt. eigenvalues -- 4.52436 4.64840 4.67596 4.92698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125136 0.362331 0.350318 0.362104 -0.039240 -0.069127 2 H 0.362331 0.561025 -0.031763 -0.033903 -0.000937 0.004876 3 H 0.350318 -0.031763 0.554594 -0.027709 -0.000659 -0.000799 4 C 0.362104 -0.033903 -0.027709 5.081490 0.361048 0.511267 5 H -0.039240 -0.000937 -0.000659 0.361048 0.541993 -0.035697 6 C -0.069127 0.004876 -0.000799 0.511267 -0.035697 4.912063 7 H 0.006304 -0.000110 -0.000146 -0.049808 -0.003348 0.371570 8 C 0.362667 -0.033879 -0.027812 -0.070309 0.005454 -0.046905 9 H -0.039338 -0.000948 -0.000648 0.005456 -0.000130 0.006423 10 C -0.069102 0.004865 -0.000819 -0.046799 0.006404 0.540829 11 H 0.006310 -0.000110 -0.000146 0.005876 -0.000100 -0.047379 12 C -0.006014 0.000963 0.000060 0.000239 0.000044 0.000703 13 C -0.003189 0.007374 0.000010 -0.000638 -0.000133 -0.000025 14 C -0.003135 0.007409 0.000009 -0.000621 0.000675 -0.000001 15 C -0.006108 0.000913 0.000059 -0.003200 0.000180 0.000026 16 C -0.016763 -0.006012 0.003779 0.116354 -0.024942 -0.016472 17 C -0.016576 -0.006129 0.003767 -0.039575 0.001932 -0.031982 18 H -0.000002 0.000046 -0.000001 0.000002 0.000001 0.000001 19 H -0.000003 0.000049 -0.000001 -0.000004 -0.000021 0.000000 20 H 0.001917 0.000180 -0.000045 -0.015645 0.000824 -0.003943 21 H 0.001857 0.000178 -0.000045 0.001409 -0.000087 -0.001116 22 O -0.000372 -0.000160 -0.000025 -0.008902 0.011058 0.000205 23 O -0.000381 -0.000158 -0.000025 0.000044 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.006304 0.362667 -0.039338 -0.069102 0.006310 -0.006014 2 H -0.000110 -0.033879 -0.000948 0.004865 -0.000110 0.000963 3 H -0.000146 -0.027812 -0.000648 -0.000819 -0.000146 0.000060 4 C -0.049808 -0.070309 0.005456 -0.046799 0.005876 0.000239 5 H -0.003348 0.005454 -0.000130 0.006404 -0.000100 0.000044 6 C 0.371570 -0.046905 0.006423 0.540829 -0.047379 0.000703 7 H 0.574972 0.005883 -0.000100 -0.047311 -0.003160 0.000006 8 C 0.005883 5.079202 0.361113 0.511889 -0.049819 -0.003000 9 H -0.000100 0.361113 0.541696 -0.035743 -0.003354 0.000203 10 C -0.047311 0.511889 -0.035743 4.910108 0.371560 -0.000034 11 H -0.003160 -0.049819 -0.003354 0.371560 0.575052 -0.000055 12 C 0.000006 -0.003000 0.000203 -0.000034 -0.000055 4.411447 13 C 0.000000 -0.000607 0.000670 0.000000 0.000002 0.378032 14 C 0.000002 -0.000634 -0.000132 -0.000026 0.000000 -0.019085 15 C -0.000055 0.000262 0.000044 0.000701 0.000006 -0.019172 16 C -0.000507 -0.039064 0.001870 -0.031589 -0.000163 -0.005034 17 C -0.000169 0.115498 -0.024604 -0.015656 -0.000489 0.341401 18 H 0.000000 -0.000004 -0.000020 0.000000 0.000000 -0.032138 19 H 0.000000 0.000002 0.000001 0.000001 0.000000 0.003376 20 H 0.001630 0.001415 -0.000085 -0.001121 -0.000056 0.002444 21 H -0.000056 -0.015225 0.000824 -0.003721 0.001616 -0.030724 22 O 0.000001 0.000042 0.000000 -0.000002 0.000000 0.000002 23 O 0.000000 -0.008926 0.011042 0.000199 0.000000 0.512994 13 14 15 16 17 18 1 C -0.003189 -0.003135 -0.006108 -0.016763 -0.016576 -0.000002 2 H 0.007374 0.007409 0.000913 -0.006012 -0.006129 0.000046 3 H 0.000010 0.000009 0.000059 0.003779 0.003767 -0.000001 4 C -0.000638 -0.000621 -0.003200 0.116354 -0.039575 0.000002 5 H -0.000133 0.000675 0.000180 -0.024942 0.001932 0.000001 6 C -0.000025 -0.000001 0.000026 -0.016472 -0.031982 0.000001 7 H 0.000000 0.000002 -0.000055 -0.000507 -0.000169 0.000000 8 C -0.000607 -0.000634 0.000262 -0.039064 0.115498 -0.000004 9 H 0.000670 -0.000132 0.000044 0.001870 -0.024604 -0.000020 10 C 0.000000 -0.000026 0.000701 -0.031589 -0.015656 0.000000 11 H 0.000002 0.000000 0.000006 -0.000163 -0.000489 0.000000 12 C 0.378032 -0.019085 -0.019172 -0.005034 0.341401 -0.032138 13 C 5.236059 0.428597 -0.019042 0.002300 -0.112747 0.339681 14 C 0.428597 5.235465 0.378480 -0.112577 0.002341 -0.033353 15 C -0.019042 0.378480 4.412379 0.340048 -0.005169 0.003380 16 C 0.002300 -0.112577 0.340048 5.467901 0.289883 -0.000800 17 C -0.112747 0.002341 -0.005169 0.289883 5.466747 0.006963 18 H 0.339681 -0.033353 0.003380 -0.000800 0.006963 0.560007 19 H -0.033316 0.339723 -0.032205 0.006955 -0.000801 -0.006820 20 H -0.000539 0.005647 -0.030744 0.353936 -0.029431 0.000016 21 H 0.005671 -0.000539 0.002461 -0.029521 0.353714 -0.000146 22 O 0.005864 -0.065864 0.512930 -0.077261 0.005645 -0.000069 23 O -0.065980 0.005883 0.000000 0.005652 -0.077338 0.002515 19 20 21 22 23 1 C -0.000003 0.001917 0.001857 -0.000372 -0.000381 2 H 0.000049 0.000180 0.000178 -0.000160 -0.000158 3 H -0.000001 -0.000045 -0.000045 -0.000025 -0.000025 4 C -0.000004 -0.015645 0.001409 -0.008902 0.000044 5 H -0.000021 0.000824 -0.000087 0.011058 0.000000 6 C 0.000000 -0.003943 -0.001116 0.000205 -0.000001 7 H 0.000000 0.001630 -0.000056 0.000001 0.000000 8 C 0.000002 0.001415 -0.015225 0.000042 -0.008926 9 H 0.000001 -0.000085 0.000824 0.000000 0.011042 10 C 0.000001 -0.001121 -0.003721 -0.000002 0.000199 11 H 0.000000 -0.000056 0.001616 0.000000 0.000000 12 C 0.003376 0.002444 -0.030724 0.000002 0.512994 13 C -0.033316 -0.000539 0.005671 0.005864 -0.065980 14 C 0.339723 0.005647 -0.000539 -0.065864 0.005883 15 C -0.032205 -0.030744 0.002461 0.512930 0.000000 16 C 0.006955 0.353936 -0.029521 -0.077261 0.005652 17 C -0.000801 -0.029431 0.353714 0.005645 -0.077338 18 H -0.006820 0.000016 -0.000146 -0.000069 0.002515 19 H 0.560080 -0.000146 0.000016 0.002504 -0.000069 20 H -0.000146 0.554511 -0.006544 0.001240 -0.000056 21 H 0.000016 -0.006544 0.554514 -0.000056 0.001222 22 O 0.002504 0.001240 -0.000056 8.099895 0.000000 23 O -0.000069 -0.000056 0.001222 0.000000 8.100707 Mulliken charges: 1 1 C -0.309597 2 H 0.163901 3 H 0.178046 4 C -0.148174 5 H 0.175678 6 C -0.094515 7 H 0.144402 8 C -0.147241 9 H 0.175758 10 C -0.094633 11 H 0.144407 12 C 0.463342 13 C -0.168042 14 C -0.168266 15 C 0.463825 16 C -0.227973 17 C -0.227225 18 H 0.160741 19 H 0.160679 20 H 0.164594 21 H 0.164295 22 O -0.486676 23 O -0.487324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032350 4 C 0.027504 6 C 0.049887 8 C 0.028517 10 C 0.049773 12 C 0.463342 13 C -0.007301 14 C -0.007586 15 C 0.463825 16 C -0.063379 17 C -0.062930 22 O -0.486676 23 O -0.487324 APT charges: 1 1 C -0.851543 2 H 0.268418 3 H 0.579872 4 C -0.586954 5 H 0.449262 6 C -0.465949 7 H 0.658845 8 C -0.585014 9 H 0.448940 10 C -0.463946 11 H 0.659282 12 C -0.418083 13 C -0.524540 14 C -0.524627 15 C -0.418203 16 C -0.499213 17 C -0.498736 18 H 0.660733 19 H 0.660801 20 H 0.492389 21 H 0.491743 22 O 0.233928 23 O 0.232596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003253 4 C -0.137692 6 C 0.192895 8 C -0.136074 10 C 0.195336 12 C -0.418083 13 C 0.136193 14 C 0.136174 15 C -0.418203 16 C -0.006824 17 C -0.006993 22 O 0.233928 23 O 0.232596 Electronic spatial extent (au): = 1928.7128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9629 Y= -0.0129 Z= 0.7190 Tot= 2.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3643 YY= -90.4867 ZZ= -70.6832 XY= -0.0444 XZ= -3.8756 YZ= 0.0277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1471 YY= -13.9753 ZZ= 5.8282 XY= -0.0444 XZ= -3.8756 YZ= 0.0277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6404 YYY= -0.2099 ZZZ= -0.5025 XYY= 26.5953 XXY= 0.2031 XXZ= -1.8910 XZZ= 0.6445 YZZ= -0.0219 YYZ= 4.8170 XYZ= 0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1225.7141 YYYY= -1092.6266 ZZZZ= -291.8963 XXXY= 0.0025 XXXZ= -52.3547 YYYX= -0.2263 YYYZ= 0.1868 ZZZX= 2.5260 ZZZY= -0.0114 XXYY= -371.5757 XXZZ= -253.7981 YYZZ= -195.3458 XXYZ= 0.0704 YYXZ= -11.4291 ZZXY= 0.0232 N-N= 7.764574207109D+02 E-N=-2.891712902544D+03 KE= 5.703155672297D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 229.336 -0.254 290.513 -0.845 0.045 132.478 Calling FoFJK, ICntrl= 100147 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 0.002923694 -0.000023138 0.002673752 2 1 0.004651830 -0.000010127 -0.003013697 3 1 0.000584330 -0.000002120 -0.007732474 4 6 -0.005693983 0.010007132 -0.000831338 5 1 0.002941096 -0.004686439 0.000894462 6 6 0.004999655 0.018732943 0.010989131 7 1 0.001935523 -0.003487499 -0.004584877 8 6 -0.005980716 -0.010056351 -0.000983014 9 1 0.002966607 0.004749859 0.000946884 10 6 0.004790287 -0.018859971 0.010784477 11 1 0.001953756 0.003486518 -0.004557176 12 6 -0.003399774 -0.020737903 -0.004999199 13 6 0.000256360 0.015245343 0.000078858 14 6 0.000110614 -0.015281955 0.000149434 15 6 -0.003269374 0.020709914 -0.005109864 16 6 0.002754416 -0.022068194 0.000131173 17 6 0.002845764 0.022082485 0.000169327 18 1 0.002403644 -0.002733092 -0.000788613 19 1 0.002421649 0.002713314 -0.000796174 20 1 -0.007535485 0.002476716 0.003035662 21 1 -0.007473547 -0.002378971 0.002929290 22 8 -0.002628774 -0.019311779 0.000332501 23 8 -0.002557571 0.019433315 0.000281474 ------------------------------------------------------------------- Cartesian Forces: Max 0.022082485 RMS 0.008366246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019474975 RMS 0.003809935 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02819 0.00270 0.00484 0.00600 0.00903 Eigenvalues --- 0.01183 0.01234 0.01462 0.01468 0.01936 Eigenvalues --- 0.02053 0.02165 0.02249 0.03062 0.03160 Eigenvalues --- 0.03171 0.03730 0.03851 0.03987 0.04210 Eigenvalues --- 0.04442 0.05077 0.05272 0.05571 0.05690 Eigenvalues --- 0.06592 0.07971 0.08002 0.08870 0.09249 Eigenvalues --- 0.10196 0.10458 0.10961 0.11756 0.14608 Eigenvalues --- 0.15673 0.15811 0.17524 0.20124 0.21192 Eigenvalues --- 0.22485 0.24214 0.25041 0.28206 0.30288 Eigenvalues --- 0.30496 0.30996 0.31727 0.33127 0.33801 Eigenvalues --- 0.34447 0.34510 0.35002 0.35071 0.38176 Eigenvalues --- 0.38222 0.38353 0.38696 0.39958 0.42680 Eigenvalues --- 0.59089 0.87922 0.88057 Eigenvectors required to have negative eigenvalues: R7 R12 D84 D82 D17 1 0.55646 0.55367 0.15620 -0.15543 0.15048 D8 D76 D62 R23 D5 1 -0.15034 -0.12069 0.11950 -0.11096 -0.11072 RFO step: Lambda0=3.517261482D-04 Lambda=-9.25142756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04377397 RMS(Int)= 0.00052057 Iteration 2 RMS(Cart)= 0.00058986 RMS(Int)= 0.00023164 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00535 0.00000 -0.01560 -0.01560 2.05998 R2 2.10162 -0.00616 0.00000 -0.01794 -0.01794 2.08368 R3 2.87276 -0.00649 0.00000 -0.02191 -0.02203 2.85074 R4 2.87188 -0.00648 0.00000 -0.02152 -0.02163 2.85025 R5 2.03770 0.00400 0.00000 0.01099 0.01099 2.04868 R6 2.66399 0.00235 0.00000 -0.00896 -0.00908 2.65491 R7 4.03447 0.00652 0.00000 0.14828 0.14838 4.18284 R8 2.03425 0.00570 0.00000 0.01518 0.01518 2.04943 R9 2.66671 -0.01301 0.00000 -0.02175 -0.02209 2.64462 R10 2.03739 0.00408 0.00000 0.01120 0.01120 2.04859 R11 2.66293 0.00238 0.00000 -0.00848 -0.00857 2.65436 R12 4.05169 0.00640 0.00000 0.14329 0.14339 4.19508 R13 2.03429 0.00569 0.00000 0.01514 0.01514 2.04943 R14 2.83790 -0.00294 0.00000 -0.01962 -0.01962 2.81828 R15 2.80954 0.00003 0.00000 -0.00892 -0.00892 2.80062 R16 2.29476 0.01947 0.00000 0.02473 0.02473 2.31949 R17 2.51931 0.01112 0.00000 0.01926 0.01926 2.53857 R18 2.06532 -0.00357 0.00000 -0.01069 -0.01069 2.05463 R19 2.83743 -0.00294 0.00000 -0.01942 -0.01942 2.81801 R20 2.06534 -0.00357 0.00000 -0.01071 -0.01071 2.05463 R21 2.81141 -0.00003 0.00000 -0.00975 -0.00975 2.80166 R22 2.29455 0.01937 0.00000 0.02474 0.02474 2.31930 R23 2.63894 0.01605 0.00000 0.02303 0.02352 2.66246 R24 2.06642 -0.00700 0.00000 -0.01882 -0.01882 2.04760 R25 2.06590 -0.00687 0.00000 -0.01835 -0.01835 2.04755 A1 1.84096 0.00219 0.00000 0.03011 0.03032 1.87128 A2 2.02264 -0.00045 0.00000 0.00699 0.00693 2.02958 A3 2.02257 -0.00048 0.00000 0.00682 0.00674 2.02932 A4 1.92301 -0.00186 0.00000 -0.03222 -0.03236 1.89065 A5 1.92330 -0.00182 0.00000 -0.03201 -0.03213 1.89117 A6 1.73135 0.00202 0.00000 0.01311 0.01280 1.74415 A7 2.14012 0.00193 0.00000 0.01902 0.01881 2.15893 A8 1.86963 -0.00294 0.00000 -0.01061 -0.01035 1.85928 A9 1.61155 0.00110 0.00000 -0.01374 -0.01386 1.59769 A10 2.20441 -0.00054 0.00000 -0.02033 -0.02083 2.18358 A11 1.76535 -0.00230 0.00000 0.00558 0.00609 1.77144 A12 1.66400 0.00546 0.00000 0.03773 0.03775 1.70176 A13 2.19218 -0.00098 0.00000 -0.00671 -0.00678 2.18540 A14 1.89724 0.00106 0.00000 0.00369 0.00357 1.90081 A15 2.18946 -0.00011 0.00000 0.00077 0.00063 2.19009 A16 2.14101 0.00193 0.00000 0.01887 0.01863 2.15964 A17 1.87057 -0.00296 0.00000 -0.01097 -0.01074 1.85983 A18 1.60715 0.00116 0.00000 -0.01225 -0.01238 1.59477 A19 2.20585 -0.00050 0.00000 -0.02057 -0.02112 2.18473 A20 1.76418 -0.00235 0.00000 0.00605 0.00655 1.77073 A21 1.66094 0.00546 0.00000 0.03852 0.03856 1.69950 A22 1.89716 0.00107 0.00000 0.00371 0.00361 1.90078 A23 2.18936 -0.00011 0.00000 0.00092 0.00076 2.19012 A24 2.19240 -0.00099 0.00000 -0.00683 -0.00691 2.18549 A25 2.03844 -0.00100 0.00000 0.00568 0.00537 2.04381 A26 2.10274 -0.00158 0.00000 -0.00587 -0.00571 2.09703 A27 2.14195 0.00259 0.00000 0.00019 0.00035 2.14230 A28 2.13167 0.00136 0.00000 -0.00070 -0.00103 2.13064 A29 2.00153 0.00028 0.00000 0.01245 0.01260 2.01412 A30 2.14998 -0.00164 0.00000 -0.01179 -0.01165 2.13834 A31 2.13169 0.00132 0.00000 -0.00089 -0.00121 2.13048 A32 2.14997 -0.00161 0.00000 -0.01168 -0.01154 2.13843 A33 2.00152 0.00029 0.00000 0.01253 0.01267 2.01419 A34 2.03866 -0.00096 0.00000 0.00566 0.00535 2.04401 A35 2.10332 -0.00161 0.00000 -0.00614 -0.00598 2.09733 A36 2.14116 0.00257 0.00000 0.00048 0.00064 2.14179 A37 1.67335 0.00500 0.00000 0.03200 0.03200 1.70535 A38 1.78851 -0.00313 0.00000 -0.01213 -0.01189 1.77662 A39 1.61275 0.00117 0.00000 0.00820 0.00821 1.62096 A40 2.11207 -0.00035 0.00000 -0.00365 -0.00405 2.10801 A41 1.99765 -0.00115 0.00000 -0.01052 -0.01072 1.98693 A42 2.09550 0.00031 0.00000 0.00277 0.00293 2.09843 A43 1.67123 0.00502 0.00000 0.03288 0.03289 1.70412 A44 1.78577 -0.00318 0.00000 -0.01175 -0.01150 1.77427 A45 1.60992 0.00119 0.00000 0.00918 0.00918 1.61910 A46 2.11340 -0.00033 0.00000 -0.00413 -0.00457 2.10882 A47 1.99880 -0.00112 0.00000 -0.01057 -0.01082 1.98798 A48 2.09620 0.00030 0.00000 0.00264 0.00280 2.09900 D1 -0.83847 -0.00092 0.00000 -0.01224 -0.01240 -0.85087 D2 2.67207 0.00330 0.00000 0.02374 0.02391 2.69599 D3 0.99102 -0.00256 0.00000 -0.01073 -0.01059 0.98043 D4 1.24951 0.00021 0.00000 0.00745 0.00718 1.25669 D5 -1.52312 0.00443 0.00000 0.04343 0.04349 -1.47964 D6 3.07901 -0.00142 0.00000 0.00896 0.00899 3.08800 D7 -3.01600 -0.00151 0.00000 -0.03360 -0.03385 -3.04985 D8 0.49454 0.00270 0.00000 0.00238 0.00246 0.49701 D9 -1.18651 -0.00315 0.00000 -0.03209 -0.03204 -1.21854 D10 0.83019 0.00093 0.00000 0.01478 0.01496 0.84516 D11 -2.67164 -0.00330 0.00000 -0.02392 -0.02410 -2.69573 D12 -0.99511 0.00258 0.00000 0.01186 0.01172 -0.98339 D13 -1.25797 -0.00022 0.00000 -0.00496 -0.00466 -1.26263 D14 1.52338 -0.00444 0.00000 -0.04367 -0.04372 1.47966 D15 -3.08328 0.00144 0.00000 -0.00788 -0.00791 -3.09119 D16 3.00777 0.00154 0.00000 0.03626 0.03654 3.04431 D17 -0.49406 -0.00269 0.00000 -0.00245 -0.00252 -0.49658 D18 1.18247 0.00319 0.00000 0.03334 0.03329 1.21576 D19 2.90545 -0.00111 0.00000 0.02554 0.02578 2.93123 D20 -0.33148 -0.00145 0.00000 0.00086 0.00077 -0.33071 D21 0.15032 0.00266 0.00000 0.05237 0.05189 0.20222 D22 -3.08661 0.00233 0.00000 0.02770 0.02688 -3.05973 D23 -1.73526 0.00143 0.00000 0.02176 0.02153 -1.71372 D24 1.31099 0.00109 0.00000 -0.00292 -0.00348 1.30752 D25 -1.49437 -0.00091 0.00000 -0.00130 -0.00114 -1.49551 D26 0.66267 -0.00045 0.00000 0.00224 0.00195 0.66462 D27 2.78360 -0.00037 0.00000 0.00522 0.00508 2.78869 D28 0.66831 0.00096 0.00000 0.01577 0.01573 0.68403 D29 2.82535 0.00141 0.00000 0.01931 0.01882 2.84417 D30 -1.33690 0.00149 0.00000 0.02229 0.02195 -1.31495 D31 2.91359 0.00153 0.00000 0.00818 0.00843 2.92202 D32 -1.21255 0.00199 0.00000 0.01173 0.01152 -1.20103 D33 0.90838 0.00207 0.00000 0.01470 0.01466 0.92304 D34 0.00122 0.00001 0.00000 -0.00028 -0.00027 0.00095 D35 -3.04571 0.00037 0.00000 0.02456 0.02503 -3.02068 D36 3.04765 -0.00038 0.00000 -0.02542 -0.02587 3.02178 D37 0.00073 -0.00003 0.00000 -0.00058 -0.00057 0.00016 D38 0.32974 0.00142 0.00000 -0.00049 -0.00042 0.32932 D39 -2.90673 0.00113 0.00000 -0.02486 -0.02512 -2.93184 D40 3.09384 -0.00239 0.00000 -0.03043 -0.02957 3.06427 D41 -0.14262 -0.00268 0.00000 -0.05479 -0.05427 -0.19689 D42 -1.30724 -0.00119 0.00000 0.00146 0.00202 -1.30522 D43 1.73948 -0.00149 0.00000 -0.02290 -0.02267 1.71680 D44 1.49568 0.00092 0.00000 0.00093 0.00075 1.49643 D45 -0.66133 0.00047 0.00000 -0.00240 -0.00212 -0.66344 D46 -2.78169 0.00039 0.00000 -0.00560 -0.00547 -2.78716 D47 -0.66655 -0.00097 0.00000 -0.01646 -0.01641 -0.68295 D48 -2.82356 -0.00142 0.00000 -0.01978 -0.01927 -2.84283 D49 1.33926 -0.00150 0.00000 -0.02298 -0.02262 1.31664 D50 -2.91203 -0.00157 0.00000 -0.00885 -0.00909 -2.92112 D51 1.21415 -0.00202 0.00000 -0.01218 -0.01196 1.20219 D52 -0.90622 -0.00210 0.00000 -0.01538 -0.01531 -0.92152 D53 0.02340 -0.00108 0.00000 -0.04911 -0.04917 -0.02576 D54 -3.11310 -0.00073 0.00000 -0.04046 -0.04044 3.12964 D55 -3.12912 -0.00102 0.00000 -0.04901 -0.04907 3.10500 D56 0.01756 -0.00067 0.00000 -0.04036 -0.04034 -0.02279 D57 -1.91196 0.00169 0.00000 0.04262 0.04244 -1.86952 D58 -0.02478 0.00109 0.00000 0.04915 0.04911 0.02433 D59 2.71112 -0.00182 0.00000 0.01860 0.01877 2.72990 D60 1.24083 0.00166 0.00000 0.04256 0.04238 1.28321 D61 3.12800 0.00106 0.00000 0.04908 0.04905 -3.10613 D62 -0.41927 -0.00185 0.00000 0.01854 0.01871 -0.40056 D63 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D64 -3.13606 0.00037 0.00000 0.00931 0.00927 -3.12679 D65 3.13609 -0.00037 0.00000 -0.00937 -0.00933 3.12676 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -0.02195 0.00109 0.00000 0.04874 0.04880 0.02685 D68 3.13060 0.00101 0.00000 0.04836 0.04843 -3.10416 D69 3.11456 0.00074 0.00000 0.04004 0.04002 -3.12861 D70 -0.01607 0.00066 0.00000 0.03966 0.03965 0.02357 D71 1.91154 -0.00165 0.00000 -0.04205 -0.04186 1.86968 D72 0.02005 -0.00110 0.00000 -0.04765 -0.04762 -0.02757 D73 -2.70759 0.00182 0.00000 -0.01957 -0.01972 -2.72731 D74 -1.24127 -0.00159 0.00000 -0.04170 -0.04152 -1.28280 D75 -3.13276 -0.00105 0.00000 -0.04731 -0.04728 3.10314 D76 0.42279 0.00187 0.00000 -0.01923 -0.01938 0.40341 D77 -0.00072 0.00000 0.00000 0.00010 0.00012 -0.00061 D78 -1.82575 -0.00388 0.00000 -0.03073 -0.03069 -1.85644 D79 1.74382 -0.00047 0.00000 0.00461 0.00479 1.74861 D80 1.82826 0.00388 0.00000 0.02979 0.02975 1.85802 D81 0.00324 0.00001 0.00000 -0.00105 -0.00105 0.00219 D82 -2.71038 0.00341 0.00000 0.03429 0.03443 -2.67595 D83 -1.75015 0.00046 0.00000 -0.00304 -0.00321 -1.75336 D84 2.70801 -0.00342 0.00000 -0.03388 -0.03401 2.67400 D85 -0.00561 -0.00001 0.00000 0.00147 0.00147 -0.00414 Item Value Threshold Converged? Maximum Force 0.019475 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.158798 0.001800 NO RMS Displacement 0.043851 0.001200 NO Predicted change in Energy=-4.964934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079885 -0.002586 1.397619 2 1 0 0.041420 0.000885 1.729100 3 1 0 1.711052 -0.006458 2.301730 4 6 0 1.497918 -1.157955 0.522359 5 1 0 1.288881 -2.195793 0.755826 6 6 0 2.584047 -0.705330 -0.245261 7 1 0 3.236023 -1.336298 -0.839372 8 6 0 1.506201 1.151908 0.525651 9 1 0 1.300722 2.190474 0.758799 10 6 0 2.588496 0.694137 -0.243798 11 1 0 3.244366 1.322218 -0.836682 12 6 0 -1.184979 1.466164 -0.285526 13 6 0 -2.250860 0.677115 0.396735 14 6 0 -2.254100 -0.666235 0.397479 15 6 0 -1.192061 -1.460892 -0.283956 16 6 0 -0.099378 -0.704712 -0.941419 17 6 0 -0.097110 0.704198 -0.943052 18 1 0 -3.028594 1.263729 0.879602 19 1 0 -3.034613 -1.248639 0.880953 20 1 0 0.396595 -1.251983 -1.734247 21 1 0 0.403719 1.248550 -1.734800 22 8 0 -1.250353 -2.686776 -0.294978 23 8 0 -1.237384 2.692413 -0.296847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090092 0.000000 3 H 1.102635 1.765115 0.000000 4 C 1.508545 2.218224 2.130148 0.000000 5 H 2.294718 2.707178 2.713159 1.084117 0.000000 6 C 2.335681 3.295723 2.781673 1.404916 2.213846 7 H 3.381101 4.311681 3.736379 2.215203 2.659840 8 C 1.508287 2.217820 2.130313 2.309881 3.362634 9 H 2.294858 2.705850 2.715790 3.362554 4.386284 10 C 2.335718 3.295530 2.782167 2.281798 3.322641 11 H 3.381151 4.311382 3.737119 3.323903 4.328556 12 C 3.181166 2.776656 4.153253 3.838831 4.540300 13 C 3.543674 2.736244 4.448935 4.175716 4.572998 14 C 3.543468 2.736362 4.447911 3.786162 3.875652 15 C 3.180580 2.776807 4.150809 2.824518 2.788601 16 C 2.711962 2.765748 3.779316 2.213465 2.651645 17 C 2.713595 2.766629 3.781943 2.856424 3.635533 18 H 4.330300 3.426574 5.108823 5.146017 5.533914 19 H 4.329975 3.426754 5.107147 4.547598 4.427793 20 H 3.440416 3.700081 4.423600 2.512773 2.808454 21 H 3.440144 3.699531 4.424674 3.476105 4.341685 22 O 3.936975 3.604038 4.764128 3.249358 2.791588 23 O 3.937508 3.603349 4.767576 4.793570 5.602204 6 7 8 9 10 6 C 0.000000 7 H 1.084510 0.000000 8 C 2.281532 3.323664 0.000000 9 H 3.322761 4.328702 1.084066 0.000000 10 C 1.399474 2.212841 1.404624 2.214179 0.000000 11 H 2.212859 2.658530 2.214989 2.660297 1.084510 12 C 4.350008 5.263630 2.828289 2.791765 3.851868 13 C 5.069481 5.973916 3.789136 3.877510 4.881592 14 C 4.880811 5.667472 4.178749 4.574724 5.070758 15 C 3.851151 4.464520 3.842240 4.542442 4.351825 16 C 2.772256 3.396205 2.859583 3.637736 3.109360 17 C 3.108422 3.909495 2.219941 2.656925 2.775165 18 H 6.053450 6.997174 4.549962 4.429044 5.756576 19 H 5.756117 6.502928 5.148578 5.535120 6.054651 20 H 2.702010 2.978298 3.480957 4.345485 3.288351 21 H 3.284844 3.937661 2.516833 2.812450 2.702538 22 O 4.316391 4.716749 4.796616 5.604106 5.115659 23 O 5.113771 6.044519 3.252217 2.794336 4.316628 11 12 13 14 15 11 H 0.000000 12 C 4.465825 0.000000 13 C 5.668773 1.491369 0.000000 14 C 5.975804 2.481258 1.343354 0.000000 15 C 5.266222 2.927065 2.481022 1.491228 0.000000 16 C 3.911526 2.514245 2.885997 2.537116 1.482573 17 C 3.399813 1.482023 2.536612 2.885778 2.514148 18 H 6.503774 2.190301 1.087266 2.134724 3.485726 19 H 6.998939 3.485968 2.134775 1.087263 2.190219 20 H 3.942326 3.462440 3.907879 3.451600 2.161207 21 H 2.980154 2.161414 3.452067 3.908583 3.463025 22 O 6.047146 4.153466 3.577044 2.359999 1.227319 23 O 4.717514 1.227420 2.360003 3.577194 4.153572 16 17 18 19 20 16 C 0.000000 17 C 1.408913 0.000000 18 H 3.971295 3.496961 0.000000 19 H 3.497499 3.971081 2.512376 0.000000 20 H 1.083546 2.167113 4.989282 4.314217 0.000000 21 H 2.167439 1.083519 4.314638 4.990014 2.500543 22 O 2.381430 3.639873 4.488683 2.575778 2.615830 23 O 3.640191 2.381345 2.575578 4.488779 4.504916 21 22 23 21 H 0.000000 22 O 4.505090 0.000000 23 O 2.616423 5.379205 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.126549 -0.001249 1.380087 2 1 0 0.096175 0.000611 1.735933 3 1 0 1.778839 -0.004323 2.269082 4 6 0 1.525580 -1.155847 0.494995 5 1 0 1.323651 -2.194035 0.733114 6 6 0 2.592653 -0.701468 -0.297901 7 1 0 3.231398 -1.331361 -0.907326 8 6 0 1.530486 1.154026 0.498551 9 1 0 1.329002 2.192244 0.736680 10 6 0 2.595043 0.698003 -0.296264 11 1 0 3.235829 1.327164 -0.904304 12 6 0 -1.179519 1.464380 -0.248961 13 6 0 -2.227855 0.673622 0.458056 14 6 0 -2.229069 -0.669731 0.458609 15 6 0 -1.182186 -1.462684 -0.247806 16 6 0 -0.106421 -0.704759 -0.930670 17 6 0 -0.106298 0.704153 -0.932075 18 1 0 -2.994878 1.258991 0.959221 19 1 0 -2.997108 -1.253384 0.960214 20 1 0 0.371560 -1.251156 -1.735067 21 1 0 0.374932 1.249385 -1.735290 22 8 0 -1.238889 -2.688652 -0.257697 23 8 0 -1.234008 2.690551 -0.258800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1279765 0.9027584 0.5948468 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 769.5833293962 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= 215 RedAO= T EigKep= 5.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000093 -0.008768 -0.000753 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.526037704 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 -0.000527791 0.000014133 0.000803314 2 1 0.000013515 -0.000009103 -0.000064709 3 1 0.000539264 0.000008468 -0.000403293 4 6 -0.000794783 0.000141363 -0.000577799 5 1 0.000880837 -0.000211251 0.000359729 6 6 0.001957918 0.000389419 0.001483073 7 1 -0.000235684 -0.000131456 -0.000616642 8 6 -0.000902172 -0.000196807 -0.000683939 9 1 0.000922181 0.000213098 0.000391693 10 6 0.001922125 -0.000398344 0.001470194 11 1 -0.000237896 0.000132930 -0.000620737 12 6 -0.000697116 -0.001271952 -0.000707229 13 6 0.000065202 0.000705828 0.000130030 14 6 0.000055429 -0.000708254 0.000127151 15 6 -0.000702887 0.001266974 -0.000710042 16 6 0.000002584 -0.001285193 0.000566023 17 6 0.000083384 0.001333605 0.000656531 18 1 0.000154692 -0.000113308 0.000312939 19 1 0.000153304 0.000112140 0.000309833 20 1 -0.000626758 -0.000176799 -0.000315172 21 1 -0.000648721 0.000174014 -0.000318721 22 8 -0.000683508 -0.001018926 -0.000786884 23 8 -0.000693118 0.001029422 -0.000805342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957918 RMS 0.000711108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785159 RMS 0.000420799 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02830 0.00270 0.00483 0.00656 0.00902 Eigenvalues --- 0.01181 0.01234 0.01468 0.01496 0.01935 Eigenvalues --- 0.02053 0.02165 0.02251 0.03023 0.03170 Eigenvalues --- 0.03175 0.03729 0.03856 0.03986 0.04207 Eigenvalues --- 0.04440 0.05071 0.05271 0.05569 0.05642 Eigenvalues --- 0.06591 0.07616 0.07996 0.08840 0.09246 Eigenvalues --- 0.10189 0.10452 0.10952 0.11755 0.14601 Eigenvalues --- 0.15669 0.15793 0.17514 0.20123 0.21180 Eigenvalues --- 0.22483 0.24203 0.25038 0.28201 0.30277 Eigenvalues --- 0.30399 0.30958 0.31722 0.33125 0.33801 Eigenvalues --- 0.34450 0.34514 0.35006 0.35070 0.38177 Eigenvalues --- 0.38222 0.38358 0.38696 0.39950 0.42603 Eigenvalues --- 0.59066 0.87815 0.88053 Eigenvectors required to have negative eigenvalues: R7 R12 D84 D82 D17 1 0.56108 0.55841 0.15305 -0.15236 0.14924 D8 D76 D62 D5 D14 1 -0.14914 -0.11756 0.11650 -0.11051 0.11045 RFO step: Lambda0=2.798716539D-06 Lambda=-8.00286901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02685114 RMS(Int)= 0.00052001 Iteration 2 RMS(Cart)= 0.00067631 RMS(Int)= 0.00015129 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00003 0.00000 -0.00072 -0.00072 2.05926 R2 2.08368 -0.00002 0.00000 0.00016 0.00016 2.08383 R3 2.85074 0.00013 0.00000 0.00135 0.00125 2.85199 R4 2.85025 0.00013 0.00000 0.00173 0.00164 2.85189 R5 2.04868 0.00011 0.00000 0.00086 0.00086 2.04954 R6 2.65491 0.00090 0.00000 0.00142 0.00144 2.65635 R7 4.18284 0.00179 0.00000 0.02556 0.02557 4.20841 R8 2.04943 0.00027 0.00000 0.00087 0.00087 2.05029 R9 2.64462 -0.00012 0.00000 0.00105 0.00115 2.64578 R10 2.04859 0.00011 0.00000 0.00093 0.00093 2.04951 R11 2.65436 0.00088 0.00000 0.00187 0.00192 2.65627 R12 4.19508 0.00173 0.00000 0.01685 0.01684 4.21193 R13 2.04943 0.00027 0.00000 0.00086 0.00086 2.05029 R14 2.81828 -0.00002 0.00000 -0.00096 -0.00089 2.81738 R15 2.80062 0.00033 0.00000 -0.00010 -0.00016 2.80045 R16 2.31949 0.00107 0.00000 0.00154 0.00154 2.32102 R17 2.53857 0.00046 0.00000 0.00135 0.00148 2.54005 R18 2.05463 -0.00003 0.00000 -0.00004 -0.00004 2.05459 R19 2.81801 -0.00003 0.00000 -0.00073 -0.00066 2.81735 R20 2.05463 -0.00003 0.00000 -0.00004 -0.00004 2.05459 R21 2.80166 0.00034 0.00000 -0.00095 -0.00101 2.80064 R22 2.31930 0.00106 0.00000 0.00168 0.00168 2.32098 R23 2.66246 0.00123 0.00000 0.00277 0.00265 2.66511 R24 2.04760 0.00003 0.00000 0.00088 0.00088 2.04848 R25 2.04755 0.00002 0.00000 0.00092 0.00092 2.04847 A1 1.87128 0.00024 0.00000 0.00486 0.00488 1.87616 A2 2.02958 0.00004 0.00000 0.00178 0.00174 2.03132 A3 2.02932 0.00004 0.00000 0.00198 0.00194 2.03125 A4 1.89065 -0.00023 0.00000 -0.00487 -0.00489 1.88576 A5 1.89117 -0.00023 0.00000 -0.00525 -0.00527 1.88591 A6 1.74415 0.00009 0.00000 0.00010 0.00018 1.74433 A7 2.15893 0.00016 0.00000 0.00010 -0.00003 2.15890 A8 1.85928 -0.00017 0.00000 -0.00161 -0.00163 1.85765 A9 1.59769 -0.00014 0.00000 -0.00203 -0.00203 1.59567 A10 2.18358 -0.00028 0.00000 -0.00693 -0.00700 2.17658 A11 1.77144 -0.00005 0.00000 0.01317 0.01322 1.78466 A12 1.70176 0.00091 0.00000 0.00736 0.00732 1.70908 A13 2.18540 -0.00004 0.00000 -0.00069 -0.00070 2.18470 A14 1.90081 -0.00002 0.00000 0.00008 0.00005 1.90086 A15 2.19009 0.00003 0.00000 -0.00061 -0.00062 2.18946 A16 2.15964 0.00015 0.00000 -0.00039 -0.00057 2.15907 A17 1.85983 -0.00017 0.00000 -0.00205 -0.00209 1.85774 A18 1.59477 -0.00012 0.00000 0.00003 0.00003 1.59480 A19 2.18473 -0.00028 0.00000 -0.00785 -0.00797 2.17676 A20 1.77073 -0.00006 0.00000 0.01420 0.01427 1.78500 A21 1.69950 0.00092 0.00000 0.00907 0.00903 1.70853 A22 1.90078 -0.00001 0.00000 0.00009 0.00008 1.90085 A23 2.19012 0.00003 0.00000 -0.00063 -0.00065 2.18947 A24 2.18549 -0.00004 0.00000 -0.00076 -0.00078 2.18472 A25 2.04381 0.00013 0.00000 0.00209 0.00137 2.04517 A26 2.09703 -0.00022 0.00000 0.00071 0.00107 2.09809 A27 2.14230 0.00009 0.00000 -0.00283 -0.00247 2.13983 A28 2.13064 0.00005 0.00000 -0.00158 -0.00213 2.12851 A29 2.01412 0.00010 0.00000 0.00196 0.00220 2.01632 A30 2.13834 -0.00015 0.00000 -0.00053 -0.00029 2.13804 A31 2.13048 0.00004 0.00000 -0.00148 -0.00202 2.12845 A32 2.13843 -0.00015 0.00000 -0.00061 -0.00037 2.13805 A33 2.01419 0.00010 0.00000 0.00194 0.00217 2.01636 A34 2.04401 0.00013 0.00000 0.00187 0.00116 2.04517 A35 2.09733 -0.00022 0.00000 0.00048 0.00083 2.09817 A36 2.14179 0.00008 0.00000 -0.00239 -0.00204 2.13976 A37 1.70535 0.00080 0.00000 0.01529 0.01547 1.72082 A38 1.77662 -0.00019 0.00000 -0.00191 -0.00189 1.77473 A39 1.62096 0.00011 0.00000 0.00670 0.00667 1.62763 A40 2.10801 -0.00019 0.00000 -0.00154 -0.00198 2.10603 A41 1.98693 -0.00012 0.00000 -0.00569 -0.00560 1.98133 A42 2.09843 0.00000 0.00000 -0.00159 -0.00151 2.09692 A43 1.70412 0.00081 0.00000 0.01652 0.01670 1.72082 A44 1.77427 -0.00019 0.00000 -0.00024 -0.00022 1.77405 A45 1.61910 0.00012 0.00000 0.00843 0.00841 1.62751 A46 2.10882 -0.00019 0.00000 -0.00224 -0.00272 2.10611 A47 1.98798 -0.00012 0.00000 -0.00652 -0.00647 1.98151 A48 2.09900 0.00000 0.00000 -0.00200 -0.00195 2.09705 D1 -0.85087 -0.00019 0.00000 -0.01307 -0.01308 -0.86395 D2 2.69599 0.00057 0.00000 0.00855 0.00856 2.70454 D3 0.98043 -0.00032 0.00000 0.00159 0.00164 0.98207 D4 1.25669 -0.00003 0.00000 -0.00928 -0.00931 1.24738 D5 -1.47964 0.00073 0.00000 0.01235 0.01233 -1.46731 D6 3.08800 -0.00016 0.00000 0.00539 0.00541 3.09340 D7 -3.04985 -0.00032 0.00000 -0.01666 -0.01665 -3.06650 D8 0.49701 0.00044 0.00000 0.00496 0.00498 0.50199 D9 -1.21854 -0.00045 0.00000 -0.00200 -0.00194 -1.22048 D10 0.84516 0.00021 0.00000 0.01781 0.01783 0.86298 D11 -2.69573 -0.00057 0.00000 -0.00879 -0.00879 -2.70452 D12 -0.98339 0.00034 0.00000 0.00057 0.00052 -0.98287 D13 -1.26263 0.00005 0.00000 0.01417 0.01421 -1.24843 D14 1.47966 -0.00073 0.00000 -0.01243 -0.01241 1.46725 D15 -3.09119 0.00018 0.00000 -0.00308 -0.00310 -3.09428 D16 3.04431 0.00034 0.00000 0.02126 0.02126 3.06558 D17 -0.49658 -0.00044 0.00000 -0.00534 -0.00535 -0.50193 D18 1.21576 0.00047 0.00000 0.00401 0.00396 1.21972 D19 2.93123 0.00000 0.00000 0.00803 0.00806 2.93929 D20 -0.33071 -0.00026 0.00000 -0.00264 -0.00263 -0.33335 D21 0.20222 0.00065 0.00000 0.02793 0.02788 0.23010 D22 -3.05973 0.00039 0.00000 0.01726 0.01719 -3.04254 D23 -1.71372 0.00010 0.00000 0.00790 0.00790 -1.70582 D24 1.30752 -0.00016 0.00000 -0.00277 -0.00279 1.30473 D25 -1.49551 0.00005 0.00000 -0.00285 -0.00255 -1.49807 D26 0.66462 0.00006 0.00000 0.00015 0.00010 0.66472 D27 2.78869 0.00006 0.00000 -0.00001 0.00001 2.78870 D28 0.68403 0.00016 0.00000 -0.00099 -0.00078 0.68326 D29 2.84417 0.00017 0.00000 0.00201 0.00187 2.84604 D30 -1.31495 0.00017 0.00000 0.00185 0.00179 -1.31316 D31 2.92202 0.00018 0.00000 -0.00143 -0.00110 2.92092 D32 -1.20103 0.00019 0.00000 0.00157 0.00155 -1.19949 D33 0.92304 0.00019 0.00000 0.00141 0.00146 0.92450 D34 0.00095 0.00000 0.00000 -0.00081 -0.00081 0.00014 D35 -3.02068 0.00026 0.00000 0.01058 0.01060 -3.01008 D36 3.02178 -0.00027 0.00000 -0.01153 -0.01154 3.01024 D37 0.00016 -0.00001 0.00000 -0.00013 -0.00013 0.00003 D38 0.32932 0.00026 0.00000 0.00385 0.00383 0.33315 D39 -2.93184 0.00000 0.00000 -0.00750 -0.00753 -2.93938 D40 3.06427 -0.00041 0.00000 -0.02103 -0.02094 3.04333 D41 -0.19689 -0.00067 0.00000 -0.03238 -0.03231 -0.22920 D42 -1.30522 0.00013 0.00000 0.00134 0.00136 -1.30386 D43 1.71680 -0.00012 0.00000 -0.01000 -0.01000 1.70680 D44 1.49643 -0.00005 0.00000 0.00199 0.00169 1.49812 D45 -0.66344 -0.00006 0.00000 -0.00113 -0.00108 -0.66453 D46 -2.78716 -0.00006 0.00000 -0.00131 -0.00133 -2.78848 D47 -0.68295 -0.00017 0.00000 -0.00003 -0.00024 -0.68319 D48 -2.84283 -0.00018 0.00000 -0.00315 -0.00301 -2.84583 D49 1.31664 -0.00018 0.00000 -0.00333 -0.00325 1.31339 D50 -2.92112 -0.00018 0.00000 0.00051 0.00018 -2.92094 D51 1.20219 -0.00019 0.00000 -0.00262 -0.00259 1.19960 D52 -0.92152 -0.00019 0.00000 -0.00280 -0.00284 -0.92436 D53 -0.02576 -0.00060 0.00000 -0.06297 -0.06295 -0.08871 D54 3.12964 -0.00041 0.00000 -0.05056 -0.05054 3.07910 D55 3.10500 -0.00064 0.00000 -0.06628 -0.06629 3.03871 D56 -0.02279 -0.00045 0.00000 -0.05387 -0.05387 -0.07666 D57 -1.86952 0.00035 0.00000 0.05298 0.05296 -1.81655 D58 0.02433 0.00059 0.00000 0.06306 0.06304 0.08737 D59 2.72990 -0.00014 0.00000 0.03722 0.03723 2.76713 D60 1.28321 0.00039 0.00000 0.05637 0.05636 1.33957 D61 -3.10613 0.00063 0.00000 0.06644 0.06643 -3.03969 D62 -0.40056 -0.00009 0.00000 0.04061 0.04062 -0.35994 D63 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D64 -3.12679 0.00020 0.00000 0.01330 0.01328 -3.11350 D65 3.12676 -0.00020 0.00000 -0.01329 -0.01328 3.11348 D66 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D67 0.02685 0.00060 0.00000 0.06213 0.06211 0.08895 D68 -3.10416 0.00063 0.00000 0.06569 0.06570 -3.03846 D69 -3.12861 0.00041 0.00000 0.04969 0.04966 -3.07895 D70 0.02357 0.00044 0.00000 0.05325 0.05325 0.07683 D71 1.86968 -0.00034 0.00000 -0.05288 -0.05285 1.81683 D72 -0.02757 -0.00058 0.00000 -0.06034 -0.06032 -0.08789 D73 -2.72731 0.00013 0.00000 -0.03947 -0.03945 -2.76676 D74 -1.28280 -0.00038 0.00000 -0.05652 -0.05651 -1.33931 D75 3.10314 -0.00062 0.00000 -0.06399 -0.06398 3.03916 D76 0.40341 0.00009 0.00000 -0.04311 -0.04311 0.36029 D77 -0.00061 0.00000 0.00000 0.00051 0.00051 -0.00010 D78 -1.85644 -0.00078 0.00000 -0.01874 -0.01878 -1.87522 D79 1.74861 0.00003 0.00000 0.00984 0.00984 1.75845 D80 1.85802 0.00078 0.00000 0.01738 0.01744 1.87546 D81 0.00219 -0.00001 0.00000 -0.00186 -0.00185 0.00034 D82 -2.67595 0.00080 0.00000 0.02672 0.02677 -2.64918 D83 -1.75336 -0.00002 0.00000 -0.00582 -0.00582 -1.75917 D84 2.67400 -0.00080 0.00000 -0.02507 -0.02511 2.64889 D85 -0.00414 0.00001 0.00000 0.00351 0.00351 -0.00062 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.160186 0.001800 NO RMS Displacement 0.026837 0.001200 NO Predicted change in Energy=-4.276112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078076 -0.002592 1.401727 2 1 0 0.039598 0.000256 1.731920 3 1 0 1.712685 -0.004880 2.303531 4 6 0 1.501305 -1.159063 0.529285 5 1 0 1.304843 -2.198083 0.770392 6 6 0 2.595407 -0.706224 -0.228221 7 1 0 3.247733 -1.337039 -0.822948 8 6 0 1.507853 1.152159 0.530292 9 1 0 1.316651 2.192072 0.771715 10 6 0 2.599292 0.693854 -0.227690 11 1 0 3.255089 1.321494 -0.821955 12 6 0 -1.202584 1.463998 -0.310868 13 6 0 -2.237897 0.677482 0.418713 14 6 0 -2.241026 -0.666651 0.418952 15 6 0 -1.209404 -1.458159 -0.310425 16 6 0 -0.103103 -0.704871 -0.946891 17 6 0 -0.099975 0.705443 -0.947250 18 1 0 -3.000228 1.263537 0.926148 19 1 0 -3.006089 -1.248981 0.926565 20 1 0 0.389781 -1.250538 -1.743377 21 1 0 0.395781 1.248635 -1.743638 22 8 0 -1.303212 -2.680815 -0.379745 23 8 0 -1.290684 2.687097 -0.380315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089712 0.000000 3 H 1.102717 1.768045 0.000000 4 C 1.509207 2.219671 2.127151 0.000000 5 H 2.295689 2.712577 2.706842 1.084570 0.000000 6 C 2.335406 3.297488 2.771435 1.405680 2.210978 7 H 3.381914 4.313680 3.729061 2.215901 2.656115 8 C 1.509158 2.219586 2.127222 2.311231 3.364963 9 H 2.295731 2.712363 2.707378 3.364962 4.390170 10 C 2.335409 3.297451 2.771531 2.282956 3.321907 11 H 3.381915 4.313622 3.729201 3.324871 4.327407 12 C 3.207067 2.803309 4.182282 3.859705 4.568058 13 C 3.524839 2.714798 4.430040 4.167344 4.576413 14 C 3.524664 2.714755 4.429605 3.776200 3.878399 15 C 3.206665 2.803239 4.181314 2.853509 2.834976 16 C 2.721100 2.773733 3.788446 2.226997 2.676015 17 C 2.721545 2.773936 3.789178 2.867165 3.654349 18 H 4.296722 3.389055 5.071253 5.127406 5.526365 19 H 4.296471 3.389011 5.070567 4.525761 4.416935 20 H 3.452941 3.710095 4.436126 2.531570 2.837995 21 H 3.453175 3.710098 4.436792 3.490756 4.361950 22 O 4.002131 3.667480 4.843164 3.317737 2.890985 23 O 4.002640 3.667466 4.844584 4.838959 5.650298 6 7 8 9 10 6 C 0.000000 7 H 1.084969 0.000000 8 C 2.282915 3.324838 0.000000 9 H 3.321929 4.327430 1.084556 0.000000 10 C 1.400084 2.213445 1.405638 2.211026 0.000000 11 H 2.213446 2.658544 2.215870 2.656169 1.084966 12 C 4.375092 5.283309 2.855041 2.837009 3.879987 13 C 5.068924 5.974291 3.777355 3.879871 4.880215 14 C 4.879701 5.667293 4.168279 4.577532 5.069299 15 C 3.879271 4.488142 3.860576 4.569043 4.375405 16 C 2.792570 3.412199 2.868067 3.655350 3.126759 17 C 3.126482 3.923561 2.228855 2.678009 2.793554 18 H 6.043481 6.989946 4.526798 4.418310 5.745477 19 H 5.744986 6.494523 5.128174 5.527286 6.043774 20 H 2.730707 3.003758 3.491791 4.363065 3.310575 21 H 3.310033 3.958158 2.533134 2.839908 2.731546 22 O 4.372779 4.765843 4.839622 5.651068 5.161497 23 O 5.161344 6.081680 3.319194 2.893168 4.373583 11 12 13 14 15 11 H 0.000000 12 C 4.489139 0.000000 13 C 5.668060 1.490896 0.000000 14 C 5.974935 2.480053 1.344137 0.000000 15 C 5.283922 2.922165 2.480000 1.490879 0.000000 16 C 3.924184 2.513439 2.886714 2.537263 1.482037 17 C 3.413455 1.481936 2.537193 2.886736 2.513474 18 H 6.495246 2.191328 1.087244 2.135242 3.484794 19 H 6.990494 3.484842 2.135249 1.087244 2.191341 20 H 3.959086 3.457805 3.911085 3.455103 2.157279 21 H 3.005071 2.157309 3.455176 3.911249 3.457955 22 O 6.082116 4.146607 3.576218 2.360989 1.228208 23 O 4.766967 1.228233 2.360977 3.576256 4.146642 16 17 18 19 20 16 C 0.000000 17 C 1.410317 0.000000 18 H 3.971931 3.497507 0.000000 19 H 3.497602 3.971958 2.512524 0.000000 20 H 1.084010 2.167843 4.993906 4.319783 0.000000 21 H 2.167920 1.084005 4.319822 4.994075 2.499181 22 O 2.380393 3.638212 4.488110 2.579997 2.602194 23 O 3.638242 2.380369 2.579906 4.488124 4.492980 21 22 23 21 H 0.000000 22 O 4.493035 0.000000 23 O 2.602304 5.367927 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.148467 -0.000165 1.382182 2 1 0 0.122159 0.000218 1.748462 3 1 0 1.814205 -0.000999 2.261260 4 6 0 1.543674 -1.155594 0.495333 5 1 0 1.358204 -2.195085 0.743023 6 6 0 2.609567 -0.700140 -0.299884 7 1 0 3.242196 -1.329387 -0.917125 8 6 0 1.544810 1.155637 0.496411 9 1 0 1.359713 2.195085 0.744504 10 6 0 2.610172 0.699944 -0.299307 11 1 0 3.243322 1.329156 -0.916044 12 6 0 -1.194092 1.461125 -0.249481 13 6 0 -2.201423 0.672135 0.515731 14 6 0 -2.201376 -0.672001 0.515905 15 6 0 -1.194011 -1.461039 -0.249179 16 6 0 -0.112404 -0.705115 -0.923818 17 6 0 -0.112611 0.705202 -0.924102 18 1 0 -2.946934 1.256367 1.049571 19 1 0 -2.946861 -1.256157 1.049866 20 1 0 0.353630 -1.249581 -1.737112 21 1 0 0.353732 1.249600 -1.737257 22 8 0 -1.287305 -2.683911 -0.315338 23 8 0 -1.287445 2.684017 -0.315648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1240690 0.8896934 0.5916589 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7031133594 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= 215 RedAO= T EigKep= 5.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000015 -0.003324 -0.000420 Ang= -0.38 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. 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) = -575.526510627 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 -0.000079815 0.000006384 -0.000055718 2 1 0.000000410 -0.000002844 -0.000020504 3 1 -0.000002468 0.000004906 -0.000122863 4 6 0.000342635 0.000156581 0.000119948 5 1 0.000106664 0.000033602 0.000028834 6 6 -0.000016802 0.000244828 0.000208300 7 1 -0.000072960 0.000028776 -0.000051389 8 6 0.000348636 -0.000191496 0.000092531 9 1 0.000097461 -0.000031610 0.000027862 10 6 -0.000057911 -0.000236488 0.000198651 11 1 -0.000072856 -0.000028047 -0.000053568 12 6 -0.000078816 0.000266451 0.000030813 13 6 -0.000049977 -0.000101795 0.000054177 14 6 -0.000049221 0.000098797 0.000048627 15 6 -0.000121370 -0.000256197 0.000026298 16 6 0.000114231 -0.000188893 -0.000261683 17 6 0.000084327 0.000197240 -0.000240083 18 1 0.000036925 -0.000067967 0.000058967 19 1 0.000039061 0.000066352 0.000058799 20 1 -0.000056663 0.000065040 0.000099182 21 1 -0.000041529 -0.000064739 0.000110300 22 8 -0.000228870 0.000437678 -0.000176027 23 8 -0.000241092 -0.000436559 -0.000181453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437678 RMS 0.000152945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408287 RMS 0.000101259 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02850 0.00270 0.00483 0.00587 0.00902 Eigenvalues --- 0.01177 0.01234 0.01467 0.01495 0.01933 Eigenvalues --- 0.02053 0.02165 0.02252 0.02991 0.03169 Eigenvalues --- 0.03174 0.03729 0.03855 0.03985 0.04198 Eigenvalues --- 0.04437 0.05067 0.05271 0.05566 0.05613 Eigenvalues --- 0.06589 0.07590 0.07988 0.08836 0.09241 Eigenvalues --- 0.10186 0.10449 0.10942 0.11753 0.14596 Eigenvalues --- 0.15663 0.15773 0.17481 0.20119 0.21173 Eigenvalues --- 0.22475 0.24154 0.25036 0.28198 0.30274 Eigenvalues --- 0.30355 0.30942 0.31695 0.33123 0.33800 Eigenvalues --- 0.34448 0.34511 0.35005 0.35069 0.38177 Eigenvalues --- 0.38222 0.38357 0.38696 0.39935 0.42587 Eigenvalues --- 0.59049 0.87789 0.88046 Eigenvectors required to have negative eigenvalues: R7 R12 D84 D8 D17 1 0.56382 0.56021 0.15001 -0.14924 0.14923 D82 D76 D62 D5 D14 1 -0.14922 -0.12191 0.12068 -0.10967 0.10958 RFO step: Lambda0=3.022603333D-06 Lambda=-4.76788145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00782792 RMS(Int)= 0.00005244 Iteration 2 RMS(Cart)= 0.00006610 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00001 0.00000 -0.00019 -0.00019 2.05907 R2 2.08383 -0.00010 0.00000 -0.00033 -0.00033 2.08350 R3 2.85199 -0.00016 0.00000 -0.00038 -0.00039 2.85160 R4 2.85189 -0.00016 0.00000 -0.00037 -0.00037 2.85152 R5 2.04954 -0.00005 0.00000 0.00003 0.00003 2.04957 R6 2.65635 -0.00016 0.00000 0.00071 0.00072 2.65707 R7 4.20841 0.00034 0.00000 -0.00197 -0.00197 4.20645 R8 2.05029 -0.00003 0.00000 -0.00008 -0.00008 2.05021 R9 2.64578 -0.00027 0.00000 -0.00169 -0.00168 2.64409 R10 2.04951 -0.00004 0.00000 0.00005 0.00005 2.04956 R11 2.65627 -0.00018 0.00000 0.00069 0.00069 2.65697 R12 4.21193 0.00031 0.00000 -0.00354 -0.00354 4.20839 R13 2.05029 -0.00003 0.00000 -0.00007 -0.00007 2.05022 R14 2.81738 0.00000 0.00000 -0.00006 -0.00005 2.81733 R15 2.80045 0.00020 0.00000 0.00063 0.00062 2.80108 R16 2.32102 -0.00041 0.00000 -0.00056 -0.00056 2.32046 R17 2.54005 -0.00028 0.00000 -0.00038 -0.00037 2.53968 R18 2.05459 -0.00004 0.00000 -0.00011 -0.00011 2.05448 R19 2.81735 -0.00001 0.00000 -0.00007 -0.00006 2.81729 R20 2.05459 -0.00004 0.00000 -0.00011 -0.00011 2.05448 R21 2.80064 0.00022 0.00000 0.00062 0.00061 2.80126 R22 2.32098 -0.00041 0.00000 -0.00054 -0.00054 2.32043 R23 2.66511 0.00002 0.00000 0.00171 0.00169 2.66681 R24 2.04848 -0.00013 0.00000 -0.00034 -0.00034 2.04815 R25 2.04847 -0.00013 0.00000 -0.00034 -0.00034 2.04813 A1 1.87616 0.00003 0.00000 0.00068 0.00068 1.87684 A2 2.03132 0.00003 0.00000 -0.00003 -0.00003 2.03128 A3 2.03125 0.00003 0.00000 0.00003 0.00003 2.03128 A4 1.88576 -0.00004 0.00000 -0.00019 -0.00019 1.88556 A5 1.88591 -0.00004 0.00000 -0.00031 -0.00031 1.88560 A6 1.74433 -0.00001 0.00000 -0.00029 -0.00028 1.74405 A7 2.15890 -0.00001 0.00000 -0.00042 -0.00043 2.15847 A8 1.85765 -0.00001 0.00000 -0.00022 -0.00022 1.85743 A9 1.59567 0.00002 0.00000 0.00053 0.00053 1.59620 A10 2.17658 0.00000 0.00000 -0.00144 -0.00144 2.17515 A11 1.78466 0.00000 0.00000 0.00366 0.00367 1.78833 A12 1.70908 0.00001 0.00000 0.00008 0.00008 1.70915 A13 2.18470 -0.00001 0.00000 -0.00024 -0.00024 2.18446 A14 1.90086 0.00002 0.00000 0.00002 0.00002 1.90088 A15 2.18946 -0.00001 0.00000 0.00003 0.00003 2.18949 A16 2.15907 -0.00001 0.00000 -0.00051 -0.00052 2.15854 A17 1.85774 -0.00001 0.00000 -0.00021 -0.00022 1.85752 A18 1.59480 0.00003 0.00000 0.00095 0.00095 1.59575 A19 2.17676 0.00000 0.00000 -0.00147 -0.00147 2.17529 A20 1.78500 -0.00001 0.00000 0.00337 0.00337 1.78837 A21 1.70853 0.00001 0.00000 0.00031 0.00030 1.70884 A22 1.90085 0.00003 0.00000 0.00004 0.00003 1.90089 A23 2.18947 -0.00001 0.00000 0.00002 0.00002 2.18949 A24 2.18472 -0.00001 0.00000 -0.00024 -0.00024 2.18447 A25 2.04517 0.00012 0.00000 0.00067 0.00060 2.04577 A26 2.09809 -0.00020 0.00000 -0.00028 -0.00025 2.09784 A27 2.13983 0.00008 0.00000 -0.00041 -0.00038 2.13945 A28 2.12851 -0.00001 0.00000 -0.00083 -0.00088 2.12763 A29 2.01632 0.00007 0.00000 0.00078 0.00080 2.01712 A30 2.13804 -0.00006 0.00000 -0.00006 -0.00004 2.13800 A31 2.12845 -0.00001 0.00000 -0.00081 -0.00086 2.12760 A32 2.13805 -0.00006 0.00000 -0.00006 -0.00004 2.13802 A33 2.01636 0.00006 0.00000 0.00075 0.00077 2.01714 A34 2.04517 0.00012 0.00000 0.00069 0.00063 2.04579 A35 2.09817 -0.00019 0.00000 -0.00030 -0.00027 2.09790 A36 2.13976 0.00007 0.00000 -0.00042 -0.00039 2.13937 A37 1.72082 0.00020 0.00000 0.00552 0.00554 1.72636 A38 1.77473 -0.00005 0.00000 -0.00032 -0.00031 1.77441 A39 1.62763 -0.00002 0.00000 0.00241 0.00241 1.63004 A40 2.10603 -0.00012 0.00000 -0.00141 -0.00146 2.10457 A41 1.98133 0.00006 0.00000 -0.00117 -0.00116 1.98017 A42 2.09692 0.00001 0.00000 -0.00089 -0.00088 2.09603 A43 1.72082 0.00019 0.00000 0.00551 0.00552 1.72634 A44 1.77405 -0.00005 0.00000 -0.00009 -0.00009 1.77396 A45 1.62751 -0.00003 0.00000 0.00229 0.00228 1.62980 A46 2.10611 -0.00011 0.00000 -0.00137 -0.00141 2.10469 A47 1.98151 0.00006 0.00000 -0.00120 -0.00120 1.98032 A48 2.09705 0.00001 0.00000 -0.00095 -0.00094 2.09611 D1 -0.86395 -0.00002 0.00000 -0.00421 -0.00421 -0.86816 D2 2.70454 0.00001 0.00000 0.00077 0.00077 2.70532 D3 0.98207 -0.00001 0.00000 0.00055 0.00055 0.98262 D4 1.24738 0.00000 0.00000 -0.00349 -0.00349 1.24389 D5 -1.46731 0.00003 0.00000 0.00149 0.00149 -1.46582 D6 3.09340 0.00002 0.00000 0.00126 0.00126 3.09467 D7 -3.06650 -0.00006 0.00000 -0.00402 -0.00401 -3.07051 D8 0.50199 -0.00003 0.00000 0.00096 0.00097 0.50296 D9 -1.22048 -0.00005 0.00000 0.00074 0.00074 -1.21974 D10 0.86298 0.00002 0.00000 0.00454 0.00454 0.86753 D11 -2.70452 -0.00001 0.00000 -0.00072 -0.00072 -2.70524 D12 -0.98287 0.00001 0.00000 -0.00012 -0.00013 -0.98300 D13 -1.24843 0.00000 0.00000 0.00388 0.00388 -1.24455 D14 1.46725 -0.00003 0.00000 -0.00138 -0.00138 1.46587 D15 -3.09428 -0.00001 0.00000 -0.00079 -0.00079 -3.09507 D16 3.06558 0.00006 0.00000 0.00432 0.00431 3.06989 D17 -0.50193 0.00004 0.00000 -0.00095 -0.00095 -0.50288 D18 1.21972 0.00006 0.00000 -0.00035 -0.00036 1.21936 D19 2.93929 0.00003 0.00000 0.00086 0.00086 2.94015 D20 -0.33335 0.00001 0.00000 -0.00069 -0.00069 -0.33404 D21 0.23010 0.00006 0.00000 0.00558 0.00558 0.23568 D22 -3.04254 0.00004 0.00000 0.00403 0.00403 -3.03850 D23 -1.70582 0.00005 0.00000 0.00141 0.00141 -1.70442 D24 1.30473 0.00004 0.00000 -0.00014 -0.00014 1.30459 D25 -1.49807 0.00008 0.00000 -0.00045 -0.00042 -1.49849 D26 0.66472 0.00001 0.00000 -0.00013 -0.00013 0.66458 D27 2.78870 0.00000 0.00000 -0.00045 -0.00044 2.78826 D28 0.68326 0.00008 0.00000 -0.00007 -0.00005 0.68321 D29 2.84604 0.00001 0.00000 0.00025 0.00024 2.84628 D30 -1.31316 0.00000 0.00000 -0.00006 -0.00007 -1.31323 D31 2.92092 0.00009 0.00000 -0.00032 -0.00029 2.92063 D32 -1.19949 0.00002 0.00000 0.00000 0.00000 -1.19949 D33 0.92450 0.00001 0.00000 -0.00031 -0.00031 0.92419 D34 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D35 -3.01008 0.00001 0.00000 0.00154 0.00154 -3.00854 D36 3.01024 -0.00001 0.00000 -0.00155 -0.00155 3.00869 D37 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D38 0.33315 -0.00002 0.00000 0.00064 0.00064 0.33379 D39 -2.93938 -0.00003 0.00000 -0.00084 -0.00084 -2.94021 D40 3.04333 -0.00005 0.00000 -0.00439 -0.00439 3.03894 D41 -0.22920 -0.00005 0.00000 -0.00586 -0.00586 -0.23506 D42 -1.30386 -0.00005 0.00000 -0.00042 -0.00042 -1.30428 D43 1.70680 -0.00006 0.00000 -0.00190 -0.00190 1.70490 D44 1.49812 -0.00008 0.00000 0.00042 0.00039 1.49851 D45 -0.66453 -0.00001 0.00000 -0.00002 -0.00001 -0.66454 D46 -2.78848 -0.00001 0.00000 0.00035 0.00035 -2.78813 D47 -0.68319 -0.00008 0.00000 0.00007 0.00004 -0.68314 D48 -2.84583 -0.00001 0.00000 -0.00037 -0.00036 -2.84619 D49 1.31339 0.00000 0.00000 0.00000 0.00001 1.31340 D50 -2.92094 -0.00008 0.00000 0.00036 0.00034 -2.92061 D51 1.19960 -0.00002 0.00000 -0.00007 -0.00007 1.19953 D52 -0.92436 -0.00001 0.00000 0.00030 0.00030 -0.92407 D53 -0.08871 -0.00011 0.00000 -0.01969 -0.01969 -0.10840 D54 3.07910 -0.00006 0.00000 -0.01483 -0.01482 3.06427 D55 3.03871 -0.00017 0.00000 -0.02188 -0.02189 3.01683 D56 -0.07666 -0.00012 0.00000 -0.01702 -0.01702 -0.09368 D57 -1.81655 0.00007 0.00000 0.01625 0.01625 -1.80031 D58 0.08737 0.00010 0.00000 0.01938 0.01937 0.10674 D59 2.76713 0.00000 0.00000 0.01143 0.01143 2.77855 D60 1.33957 0.00013 0.00000 0.01850 0.01850 1.35807 D61 -3.03969 0.00016 0.00000 0.02163 0.02162 -3.01807 D62 -0.35994 0.00006 0.00000 0.01368 0.01368 -0.34626 D63 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D64 -3.11350 0.00005 0.00000 0.00515 0.00515 -3.10835 D65 3.11348 -0.00005 0.00000 -0.00508 -0.00508 3.10840 D66 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D67 0.08895 0.00011 0.00000 0.01948 0.01948 0.10844 D68 -3.03846 0.00016 0.00000 0.02153 0.02154 -3.01692 D69 -3.07895 0.00006 0.00000 0.01476 0.01476 -3.06418 D70 0.07683 0.00011 0.00000 0.01682 0.01682 0.09364 D71 1.81683 -0.00008 0.00000 -0.01635 -0.01635 1.80048 D72 -0.08789 -0.00011 0.00000 -0.01920 -0.01920 -0.10709 D73 -2.76676 0.00001 0.00000 -0.01139 -0.01138 -2.77814 D74 -1.33931 -0.00013 0.00000 -0.01845 -0.01846 -1.35776 D75 3.03916 -0.00016 0.00000 -0.02131 -0.02130 3.01785 D76 0.36029 -0.00005 0.00000 -0.01349 -0.01349 0.34680 D77 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D78 -1.87522 -0.00016 0.00000 -0.00609 -0.00609 -1.88131 D79 1.75845 -0.00006 0.00000 0.00245 0.00245 1.76090 D80 1.87546 0.00016 0.00000 0.00608 0.00608 1.88154 D81 0.00034 0.00000 0.00000 -0.00008 -0.00008 0.00025 D82 -2.64918 0.00011 0.00000 0.00846 0.00846 -2.64072 D83 -1.75917 0.00005 0.00000 -0.00234 -0.00234 -1.76151 D84 2.64889 -0.00011 0.00000 -0.00850 -0.00850 2.64039 D85 -0.00062 0.00000 0.00000 0.00004 0.00004 -0.00058 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.048316 0.001800 NO RMS Displacement 0.007827 0.001200 NO Predicted change in Energy=-2.249169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077218 -0.002630 1.403179 2 1 0 0.038681 0.000053 1.732862 3 1 0 1.711920 -0.004564 2.304704 4 6 0 1.500930 -1.158889 0.531044 5 1 0 1.307584 -2.198007 0.774318 6 6 0 2.596238 -0.705837 -0.225294 7 1 0 3.248501 -1.336637 -0.820030 8 6 0 1.507062 1.151755 0.531636 9 1 0 1.318789 2.191759 0.775075 10 6 0 2.599847 0.693353 -0.225028 11 1 0 3.255365 1.321005 -0.819516 12 6 0 -1.206143 1.462845 -0.317529 13 6 0 -2.232548 0.677415 0.425629 14 6 0 -2.235784 -0.666522 0.425673 15 6 0 -1.213127 -1.456880 -0.317375 16 6 0 -0.101010 -0.705289 -0.946423 17 6 0 -0.097784 0.705921 -0.946591 18 1 0 -2.990864 1.263377 0.939023 19 1 0 -2.996903 -1.248806 0.939104 20 1 0 0.391063 -1.249962 -1.743849 21 1 0 0.397211 1.248214 -1.743819 22 8 0 -1.319533 -2.677017 -0.405312 23 8 0 -1.306821 2.683477 -0.405566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089613 0.000000 3 H 1.102541 1.768262 0.000000 4 C 1.509001 2.219388 2.126699 0.000000 5 H 2.295260 2.713004 2.704951 1.084588 0.000000 6 C 2.335348 3.297538 2.770324 1.406060 2.210526 7 H 3.381820 4.313577 3.728199 2.216078 2.655383 8 C 1.508959 2.219347 2.126690 2.310652 3.364460 9 H 2.295259 2.712859 2.705207 3.364456 4.389780 10 C 2.335347 3.297509 2.770387 2.282556 3.320933 11 H 3.381820 4.313537 3.728284 3.324444 4.326384 12 C 3.212816 2.809528 4.188613 3.862876 4.573050 13 C 3.517473 2.706688 4.422085 4.161969 4.574076 14 C 3.517422 2.706706 4.421912 3.770486 3.875882 15 C 3.212605 2.809476 4.188128 2.859147 2.845180 16 C 2.720769 2.774093 3.787816 2.225955 2.678301 17 C 2.721046 2.774228 3.788236 2.866498 3.656417 18 H 4.285733 3.377027 5.058550 5.119573 5.521319 19 H 4.285649 3.377051 5.058262 4.517201 4.410981 20 H 3.454046 3.711365 4.436942 2.532832 2.842528 21 H 3.454072 3.711301 4.437166 3.491037 4.364199 22 O 4.020871 3.685545 4.865788 3.337138 2.919370 23 O 4.021240 3.685650 4.866613 4.850204 5.661813 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 C 2.282520 3.324411 0.000000 9 H 3.320945 4.326399 1.084582 0.000000 10 C 1.399194 2.212609 1.406005 2.210551 0.000000 11 H 2.212608 2.657651 2.216037 2.655420 1.084927 12 C 4.378332 5.285212 2.859954 2.846117 3.884100 13 C 5.065004 5.970760 3.771063 3.876512 4.876028 14 C 4.875833 5.663764 4.162482 4.574587 5.065175 15 C 3.883788 4.491464 3.863318 4.573469 4.378447 16 C 2.791984 3.410836 2.866909 3.656812 3.125898 17 C 3.125874 3.922460 2.226983 2.679278 2.792494 18 H 6.037313 6.984556 4.517716 4.411562 5.738988 19 H 5.738804 6.489017 5.120002 5.521738 6.037449 20 H 2.732193 3.004315 3.491637 4.364756 3.310894 21 H 3.310582 3.957865 2.533529 2.843310 2.732435 22 O 4.387621 4.778655 4.850464 5.662070 5.172372 23 O 5.172410 6.089669 3.338032 2.920537 4.388080 11 12 13 14 15 11 H 0.000000 12 C 4.491899 0.000000 13 C 5.664078 1.490869 0.000000 14 C 5.971053 2.479256 1.343941 0.000000 15 C 5.285472 2.919733 2.479212 1.490844 0.000000 16 C 3.922655 2.513490 2.887534 2.537994 1.482361 17 C 3.411464 1.482265 2.537915 2.887517 2.513486 18 H 6.489311 2.191789 1.087184 2.134990 3.484062 19 H 6.984807 3.484107 2.135000 1.087184 2.191778 20 H 3.958344 3.456121 3.912128 3.456523 2.156633 21 H 3.004776 2.156644 3.456580 3.912234 3.456221 22 O 6.089781 4.142345 3.574392 2.360540 1.227921 23 O 4.779250 1.227937 2.360537 3.574412 4.142356 16 17 18 19 20 16 C 0.000000 17 C 1.411214 0.000000 18 H 3.972633 3.498029 0.000000 19 H 3.498117 3.972618 2.512191 0.000000 20 H 1.083832 2.167964 4.995208 4.321637 0.000000 21 H 2.168003 1.083824 4.321680 4.995317 2.498183 22 O 2.380191 3.637296 4.486345 2.580855 2.598904 23 O 3.637339 2.380169 2.580814 4.486353 4.488401 21 22 23 21 H 0.000000 22 O 4.488457 0.000000 23 O 2.598966 5.360509 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.153925 -0.000067 1.383465 2 1 0 0.128616 0.000078 1.752244 3 1 0 1.822317 -0.000464 2.260304 4 6 0 1.547120 -1.155277 0.495786 5 1 0 1.365661 -2.194867 0.746098 6 6 0 2.611890 -0.699543 -0.301445 7 1 0 3.242696 -1.328742 -0.920524 8 6 0 1.547637 1.155375 0.496389 9 1 0 1.366184 2.194913 0.746895 10 6 0 2.612094 0.699651 -0.301167 11 1 0 3.243095 1.328909 -0.919989 12 6 0 -1.196533 1.459854 -0.249376 13 6 0 -2.192137 0.671913 0.532039 14 6 0 -2.192094 -0.672028 0.532064 15 6 0 -1.196388 -1.459879 -0.249267 16 6 0 -0.110728 -0.705567 -0.919903 17 6 0 -0.110952 0.705646 -0.920043 18 1 0 -2.931892 1.256015 1.073847 19 1 0 -2.931799 -1.256175 1.073891 20 1 0 0.352116 -1.249027 -1.735450 21 1 0 0.352171 1.249156 -1.735389 22 8 0 -1.303072 -2.680271 -0.333239 23 8 0 -1.303449 2.680238 -0.333408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239595 0.8868861 0.5914804 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4989034818 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000830 -0.000032 Ang= 0.10 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. 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) = -575.526534539 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000044337 -0.000001360 -0.000024677 2 1 -0.000002953 0.000000447 0.000002290 3 1 0.000018701 -0.000000578 0.000002431 4 6 0.000089566 0.000011623 0.000019525 5 1 0.000002452 0.000007015 -0.000011489 6 6 -0.000095032 -0.000087801 0.000010603 7 1 -0.000005850 0.000000801 -0.000007605 8 6 0.000070948 -0.000012405 0.000010830 9 1 0.000003588 -0.000005972 -0.000011511 10 6 -0.000087270 0.000088541 0.000009091 11 1 -0.000006546 -0.000000756 -0.000008127 12 6 0.000023714 0.000057374 0.000010616 13 6 -0.000024002 -0.000034191 0.000004217 14 6 -0.000023160 0.000035300 0.000004723 15 6 0.000027809 -0.000055783 0.000007585 16 6 0.000025553 -0.000039582 -0.000013864 17 6 0.000046348 0.000036805 -0.000004740 18 1 -0.000004624 -0.000007206 0.000010473 19 1 -0.000004427 0.000007217 0.000010337 20 1 0.000032512 -0.000005097 -0.000003149 21 1 0.000031740 0.000006508 -0.000005449 22 8 -0.000038126 0.000076334 -0.000006352 23 8 -0.000036602 -0.000077232 -0.000005756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095032 RMS 0.000034965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086587 RMS 0.000020836 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02846 0.00270 0.00483 0.00548 0.00902 Eigenvalues --- 0.01177 0.01234 0.01467 0.01494 0.01932 Eigenvalues --- 0.02053 0.02165 0.02252 0.02991 0.03169 Eigenvalues --- 0.03174 0.03729 0.03854 0.03984 0.04197 Eigenvalues --- 0.04436 0.05066 0.05271 0.05564 0.05606 Eigenvalues --- 0.06589 0.07599 0.07985 0.08836 0.09239 Eigenvalues --- 0.10185 0.10449 0.10941 0.11751 0.14596 Eigenvalues --- 0.15661 0.15766 0.17466 0.20117 0.21173 Eigenvalues --- 0.22470 0.24131 0.25036 0.28197 0.30265 Eigenvalues --- 0.30352 0.30941 0.31681 0.33123 0.33800 Eigenvalues --- 0.34448 0.34511 0.35005 0.35068 0.38177 Eigenvalues --- 0.38222 0.38356 0.38696 0.39924 0.42584 Eigenvalues --- 0.59043 0.87784 0.88042 Eigenvectors required to have negative eigenvalues: R7 R12 D84 D8 D17 1 0.56413 0.56068 0.14959 -0.14894 0.14894 D82 D76 D62 D5 D14 1 -0.14882 -0.12270 0.12151 -0.10948 0.10940 RFO step: Lambda0=6.639858245D-09 Lambda=-6.41929467D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071824 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R2 2.08350 0.00001 0.00000 0.00005 0.00005 2.08355 R3 2.85160 0.00000 0.00000 -0.00006 -0.00006 2.85154 R4 2.85152 0.00001 0.00000 0.00004 0.00004 2.85156 R5 2.04957 -0.00001 0.00000 -0.00002 -0.00002 2.04955 R6 2.65707 -0.00009 0.00000 -0.00020 -0.00020 2.65687 R7 4.20645 -0.00002 0.00000 0.00027 0.00027 4.20671 R8 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R9 2.64409 0.00006 0.00000 0.00011 0.00011 2.64421 R10 2.04956 -0.00001 0.00000 -0.00001 -0.00001 2.04955 R11 2.65697 -0.00008 0.00000 -0.00008 -0.00008 2.65689 R12 4.20839 -0.00003 0.00000 -0.00155 -0.00155 4.20684 R13 2.05022 0.00000 0.00000 0.00000 0.00000 2.05021 R14 2.81733 0.00002 0.00000 0.00005 0.00005 2.81739 R15 2.80108 0.00004 0.00000 0.00019 0.00019 2.80127 R16 2.32046 -0.00007 0.00000 -0.00012 -0.00012 2.32035 R17 2.53968 -0.00006 0.00000 -0.00010 -0.00010 2.53958 R18 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R19 2.81729 0.00002 0.00000 0.00011 0.00011 2.81739 R20 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R21 2.80126 0.00003 0.00000 -0.00001 -0.00001 2.80124 R22 2.32043 -0.00007 0.00000 -0.00008 -0.00008 2.32035 R23 2.66681 0.00003 0.00000 0.00022 0.00022 2.66703 R24 2.04815 0.00002 0.00000 0.00003 0.00003 2.04818 R25 2.04813 0.00002 0.00000 0.00006 0.00006 2.04819 A1 1.87684 0.00000 0.00000 0.00009 0.00009 1.87693 A2 2.03128 0.00000 0.00000 0.00001 0.00001 2.03130 A3 2.03128 0.00000 0.00000 0.00002 0.00002 2.03130 A4 1.88556 -0.00001 0.00000 -0.00006 -0.00006 1.88550 A5 1.88560 0.00000 0.00000 -0.00009 -0.00009 1.88551 A6 1.74405 0.00000 0.00000 0.00000 0.00000 1.74405 A7 2.15847 0.00000 0.00000 0.00007 0.00007 2.15854 A8 1.85743 0.00001 0.00000 0.00017 0.00017 1.85760 A9 1.59620 0.00002 0.00000 -0.00001 -0.00001 1.59618 A10 2.17515 0.00000 0.00000 0.00005 0.00005 2.17520 A11 1.78833 0.00001 0.00000 0.00012 0.00012 1.78845 A12 1.70915 -0.00005 0.00000 -0.00077 -0.00077 1.70838 A13 2.18446 0.00000 0.00000 0.00001 0.00001 2.18447 A14 1.90088 0.00000 0.00000 0.00000 0.00000 1.90087 A15 2.18949 0.00000 0.00000 -0.00002 -0.00002 2.18947 A16 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A17 1.85752 0.00001 0.00000 0.00006 0.00006 1.85758 A18 1.59575 0.00002 0.00000 0.00038 0.00038 1.59613 A19 2.17529 0.00000 0.00000 -0.00012 -0.00012 2.17517 A20 1.78837 0.00001 0.00000 0.00020 0.00020 1.78857 A21 1.70884 -0.00005 0.00000 -0.00043 -0.00043 1.70840 A22 1.90089 0.00000 0.00000 -0.00001 -0.00001 1.90088 A23 2.18949 0.00000 0.00000 -0.00002 -0.00002 2.18947 A24 2.18447 0.00000 0.00000 -0.00001 -0.00001 2.18446 A25 2.04577 0.00003 0.00000 0.00013 0.00013 2.04591 A26 2.09784 -0.00005 0.00000 -0.00013 -0.00013 2.09771 A27 2.13945 0.00002 0.00000 -0.00001 -0.00001 2.13944 A28 2.12763 0.00000 0.00000 -0.00012 -0.00012 2.12751 A29 2.01712 0.00001 0.00000 0.00010 0.00010 2.01722 A30 2.13800 -0.00001 0.00000 0.00001 0.00001 2.13801 A31 2.12760 0.00000 0.00000 -0.00008 -0.00008 2.12751 A32 2.13802 -0.00001 0.00000 -0.00001 -0.00001 2.13800 A33 2.01714 0.00001 0.00000 0.00008 0.00008 2.01722 A34 2.04579 0.00002 0.00000 0.00009 0.00009 2.04589 A35 2.09790 -0.00005 0.00000 -0.00018 -0.00018 2.09772 A36 2.13937 0.00002 0.00000 0.00008 0.00008 2.13945 A37 1.72636 0.00003 0.00000 0.00043 0.00043 1.72679 A38 1.77441 0.00000 0.00000 -0.00021 -0.00021 1.77420 A39 1.63004 -0.00001 0.00000 -0.00016 -0.00016 1.62987 A40 2.10457 -0.00002 0.00000 -0.00008 -0.00008 2.10449 A41 1.98017 0.00001 0.00000 0.00010 0.00010 1.98026 A42 2.09603 0.00001 0.00000 -0.00004 -0.00004 2.09600 A43 1.72634 0.00002 0.00000 0.00058 0.00058 1.72692 A44 1.77396 0.00000 0.00000 0.00022 0.00022 1.77417 A45 1.62980 -0.00002 0.00000 0.00015 0.00015 1.62994 A46 2.10469 -0.00002 0.00000 -0.00026 -0.00026 2.10444 A47 1.98032 0.00001 0.00000 -0.00007 -0.00007 1.98024 A48 2.09611 0.00001 0.00000 -0.00011 -0.00011 2.09599 D1 -0.86816 0.00000 0.00000 0.00031 0.00031 -0.86784 D2 2.70532 -0.00002 0.00000 -0.00033 -0.00033 2.70498 D3 0.98262 0.00002 0.00000 0.00046 0.00046 0.98308 D4 1.24389 0.00000 0.00000 0.00040 0.00040 1.24429 D5 -1.46582 -0.00002 0.00000 -0.00025 -0.00025 -1.46607 D6 3.09467 0.00003 0.00000 0.00055 0.00055 3.09522 D7 -3.07051 0.00000 0.00000 0.00028 0.00028 -3.07024 D8 0.50296 -0.00003 0.00000 -0.00037 -0.00037 0.50259 D9 -1.21974 0.00002 0.00000 0.00043 0.00043 -1.21931 D10 0.86753 0.00000 0.00000 0.00043 0.00043 0.86795 D11 -2.70524 0.00002 0.00000 0.00025 0.00025 -2.70499 D12 -0.98300 -0.00002 0.00000 -0.00008 -0.00008 -0.98309 D13 -1.24455 0.00000 0.00000 0.00036 0.00036 -1.24418 D14 1.46587 0.00002 0.00000 0.00018 0.00018 1.46606 D15 -3.09507 -0.00003 0.00000 -0.00015 -0.00015 -3.09522 D16 3.06989 0.00000 0.00000 0.00046 0.00046 3.07034 D17 -0.50288 0.00003 0.00000 0.00028 0.00028 -0.50260 D18 1.21936 -0.00002 0.00000 -0.00005 -0.00005 1.21931 D19 2.94015 0.00001 0.00000 0.00047 0.00047 2.94062 D20 -0.33404 0.00002 0.00000 0.00035 0.00035 -0.33369 D21 0.23568 -0.00001 0.00000 -0.00019 -0.00019 0.23550 D22 -3.03850 0.00000 0.00000 -0.00031 -0.00031 -3.03881 D23 -1.70442 0.00002 0.00000 0.00025 0.00025 -1.70416 D24 1.30459 0.00002 0.00000 0.00013 0.00013 1.30471 D25 -1.49849 0.00001 0.00000 -0.00014 -0.00014 -1.49863 D26 0.66458 -0.00001 0.00000 -0.00014 -0.00014 0.66444 D27 2.78826 0.00000 0.00000 -0.00026 -0.00026 2.78799 D28 0.68321 0.00002 0.00000 -0.00005 -0.00005 0.68316 D29 2.84628 0.00000 0.00000 -0.00005 -0.00005 2.84623 D30 -1.31323 0.00000 0.00000 -0.00017 -0.00017 -1.31340 D31 2.92063 0.00000 0.00000 -0.00025 -0.00025 2.92038 D32 -1.19949 -0.00001 0.00000 -0.00025 -0.00025 -1.19974 D33 0.92419 -0.00001 0.00000 -0.00038 -0.00038 0.92381 D34 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00003 D35 -3.00854 0.00000 0.00000 0.00014 0.00014 -3.00840 D36 3.00869 0.00000 0.00000 -0.00032 -0.00032 3.00838 D37 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D38 0.33379 -0.00002 0.00000 -0.00006 -0.00006 0.33373 D39 -2.94021 -0.00001 0.00000 -0.00040 -0.00040 -2.94061 D40 3.03894 0.00000 0.00000 -0.00021 -0.00021 3.03874 D41 -0.23506 0.00001 0.00000 -0.00054 -0.00054 -0.23560 D42 -1.30428 -0.00002 0.00000 -0.00034 -0.00034 -1.30463 D43 1.70490 -0.00002 0.00000 -0.00068 -0.00068 1.70422 D44 1.49851 -0.00001 0.00000 0.00000 0.00000 1.49851 D45 -0.66454 0.00001 0.00000 0.00000 0.00000 -0.66454 D46 -2.78813 0.00001 0.00000 0.00004 0.00004 -2.78810 D47 -0.68314 -0.00002 0.00000 -0.00013 -0.00013 -0.68327 D48 -2.84619 0.00000 0.00000 -0.00013 -0.00013 -2.84632 D49 1.31340 0.00000 0.00000 -0.00010 -0.00010 1.31330 D50 -2.92061 0.00000 0.00000 0.00010 0.00009 -2.92051 D51 1.19953 0.00001 0.00000 0.00009 0.00009 1.19962 D52 -0.92407 0.00001 0.00000 0.00013 0.00013 -0.92394 D53 -0.10840 0.00000 0.00000 -0.00163 -0.00163 -0.11003 D54 3.06427 0.00000 0.00000 -0.00126 -0.00126 3.06302 D55 3.01683 -0.00002 0.00000 -0.00189 -0.00189 3.01493 D56 -0.09368 -0.00001 0.00000 -0.00152 -0.00152 -0.09520 D57 -1.80031 0.00000 0.00000 0.00124 0.00124 -1.79907 D58 0.10674 0.00000 0.00000 0.00181 0.00181 0.10855 D59 2.77855 0.00000 0.00000 0.00083 0.00083 2.77938 D60 1.35807 0.00001 0.00000 0.00152 0.00152 1.35958 D61 -3.01807 0.00002 0.00000 0.00208 0.00208 -3.01599 D62 -0.34626 0.00001 0.00000 0.00110 0.00110 -0.34515 D63 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D64 -3.10835 0.00000 0.00000 0.00040 0.00040 -3.10794 D65 3.10840 0.00000 0.00000 -0.00047 -0.00047 3.10793 D66 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D67 0.10844 0.00000 0.00000 0.00158 0.00158 0.11002 D68 -3.01692 0.00002 0.00000 0.00199 0.00199 -3.01493 D69 -3.06418 0.00000 0.00000 0.00113 0.00113 -3.06305 D70 0.09364 0.00001 0.00000 0.00154 0.00154 0.09519 D71 1.80048 0.00000 0.00000 -0.00134 -0.00134 1.79913 D72 -0.10709 0.00000 0.00000 -0.00135 -0.00135 -0.10844 D73 -2.77814 0.00000 0.00000 -0.00131 -0.00131 -2.77945 D74 -1.35776 -0.00001 0.00000 -0.00177 -0.00177 -1.35953 D75 3.01785 -0.00002 0.00000 -0.00178 -0.00178 3.01608 D76 0.34680 -0.00001 0.00000 -0.00173 -0.00173 0.34507 D77 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D78 -1.88131 -0.00002 0.00000 -0.00068 -0.00068 -1.88200 D79 1.76090 -0.00002 0.00000 0.00035 0.00035 1.76125 D80 1.88154 0.00002 0.00000 0.00043 0.00043 1.88197 D81 0.00025 0.00000 0.00000 -0.00033 -0.00033 -0.00008 D82 -2.64072 0.00000 0.00000 0.00071 0.00071 -2.64001 D83 -1.76151 0.00002 0.00000 0.00042 0.00042 -1.76109 D84 2.64039 0.00000 0.00000 -0.00034 -0.00034 2.64005 D85 -0.00058 0.00000 0.00000 0.00069 0.00069 0.00011 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004508 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-3.176447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077252 -0.002623 1.403610 2 1 0 0.038750 -0.000056 1.733410 3 1 0 1.712156 -0.004254 2.305025 4 6 0 1.501081 -1.158953 0.531681 5 1 0 1.307748 -2.198054 0.774983 6 6 0 2.595874 -0.705949 -0.225236 7 1 0 3.247810 -1.336752 -0.820323 8 6 0 1.506834 1.151685 0.531801 9 1 0 1.318756 2.191710 0.775269 10 6 0 2.599374 0.693300 -0.225148 11 1 0 3.254455 1.320906 -0.820161 12 6 0 -1.206221 1.462746 -0.317930 13 6 0 -2.232107 0.677386 0.426076 14 6 0 -2.235331 -0.666495 0.426030 15 6 0 -1.213236 -1.456717 -0.318052 16 6 0 -0.100568 -0.705283 -0.946295 17 6 0 -0.097132 0.706044 -0.946208 18 1 0 -2.990213 1.263315 0.939828 19 1 0 -2.996244 -1.248813 0.939738 20 1 0 0.391929 -1.249862 -1.743546 21 1 0 0.397923 1.248314 -1.743454 22 8 0 -1.320930 -2.676571 -0.407698 23 8 0 -1.308066 2.683109 -0.407484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 H 1.102568 1.768346 0.000000 4 C 1.508970 2.219370 2.126648 0.000000 5 H 2.295260 2.712956 2.705057 1.084576 0.000000 6 C 2.335384 3.297493 2.770479 1.405954 2.210449 7 H 3.381878 4.313511 3.728484 2.215985 2.655313 8 C 1.508978 2.219378 2.126658 2.310645 3.364450 9 H 2.295263 2.712985 2.705028 3.364450 4.389779 10 C 2.335383 3.297497 2.770472 2.282516 3.320917 11 H 3.381878 4.313517 3.728476 3.324380 4.326343 12 C 3.213294 2.810292 4.189142 3.863241 4.573397 13 C 3.517079 2.706445 4.421798 4.161729 4.573890 14 C 3.517044 2.706443 4.421747 3.770206 3.875674 15 C 3.213229 2.810307 4.189045 2.859759 2.845991 16 C 2.720853 2.774450 3.787940 2.226097 2.678529 17 C 2.720851 2.774418 3.787950 2.866471 3.656497 18 H 4.285086 3.376462 5.057941 5.119149 5.520934 19 H 4.285036 3.376462 5.057861 4.516693 4.410504 20 H 3.453963 3.711600 4.436831 2.532813 2.842672 21 H 3.454032 3.711605 4.436926 3.491150 4.364374 22 O 4.022699 3.687384 4.868239 3.339063 2.921927 23 O 4.022804 3.687372 4.868405 4.851266 5.662726 6 7 8 9 10 6 C 0.000000 7 H 1.084925 0.000000 8 C 2.282524 3.324388 0.000000 9 H 3.320914 4.326340 1.084575 0.000000 10 C 1.399254 2.212649 1.405964 2.210442 0.000000 11 H 2.212647 2.657667 2.215992 2.655303 1.084925 12 C 4.378100 5.284693 2.859977 2.846398 3.883711 13 C 5.064309 5.969904 3.770387 3.876047 4.875198 14 C 4.875064 5.662815 4.161822 4.574150 5.064331 15 C 3.883502 4.490835 3.863261 4.573549 4.378036 16 C 2.791187 3.409729 2.866502 3.656615 3.125023 17 C 3.125029 3.921415 2.226165 2.678699 2.791278 18 H 6.036534 6.983653 4.516899 4.410920 5.738081 19 H 5.737913 6.487970 5.119229 5.521184 6.036531 20 H 2.731022 3.002656 3.491081 4.364385 3.309716 21 H 3.309852 3.956841 2.532944 2.842867 2.731241 22 O 4.388393 4.778991 4.851231 5.662819 5.172827 23 O 5.172976 6.089805 3.339338 2.922425 4.388699 11 12 13 14 15 11 H 0.000000 12 C 4.491102 0.000000 13 C 5.663002 1.490898 0.000000 14 C 5.969968 2.479156 1.343885 0.000000 15 C 5.284654 2.919471 2.479157 1.490901 0.000000 16 C 3.921419 2.513496 2.887670 2.538109 1.482354 17 C 3.409850 1.482367 2.538130 2.887698 2.513524 18 H 6.488202 2.191884 1.087188 2.134948 3.484032 19 H 6.983691 3.484029 2.134946 1.087188 2.191889 20 H 3.956708 3.456112 3.912430 3.456859 2.156706 21 H 3.002918 2.156705 3.456859 3.912439 3.456124 22 O 6.089671 4.141879 3.574137 2.360431 1.227876 23 O 4.779383 1.227875 2.360423 3.574131 4.141877 16 17 18 19 20 16 C 0.000000 17 C 1.411331 0.000000 18 H 3.972768 3.498228 0.000000 19 H 3.498212 3.972796 2.512135 0.000000 20 H 1.083849 2.168063 4.995542 4.322006 0.000000 21 H 2.168063 1.083853 4.322001 4.995551 2.498183 22 O 2.380199 3.637274 4.486093 2.580844 2.598822 23 O 3.637247 2.380204 2.580830 4.486085 4.488129 21 22 23 21 H 0.000000 22 O 4.488142 0.000000 23 O 2.598817 5.359695 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154480 0.000086 1.383851 2 1 0 0.129303 0.000072 1.753002 3 1 0 1.823288 0.000079 2.260408 4 6 0 1.547648 -1.155221 0.496340 5 1 0 1.366327 -2.194791 0.746782 6 6 0 2.611655 -0.699517 -0.301739 7 1 0 3.242005 -1.328715 -0.921280 8 6 0 1.547630 1.155424 0.496360 9 1 0 1.366373 2.194987 0.746874 10 6 0 2.611661 0.699737 -0.301713 11 1 0 3.242013 1.328951 -0.921234 12 6 0 -1.196615 1.459670 -0.249311 13 6 0 -2.191428 0.671782 0.533223 14 6 0 -2.191294 -0.672103 0.533230 15 6 0 -1.196337 -1.459801 -0.249316 16 6 0 -0.110308 -0.705617 -0.919480 17 6 0 -0.110396 0.705713 -0.919452 18 1 0 -2.930858 1.255838 1.075532 19 1 0 -2.930613 -1.256297 1.075543 20 1 0 0.352797 -1.248999 -1.734955 21 1 0 0.352550 1.249184 -1.734962 22 8 0 -1.304322 -2.679925 -0.334854 23 8 0 -1.304848 2.679771 -0.334854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239601 0.8867595 0.5915307 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5010910558 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000064 -0.000024 Ang= 0.01 deg. 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) = -575.526534891 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.000003158 0.000002201 0.000002660 2 1 0.000001319 -0.000000190 0.000001205 3 1 0.000000473 0.000000445 -0.000000905 4 6 -0.000010000 -0.000000137 0.000000820 5 1 0.000005894 0.000000264 -0.000000831 6 6 -0.000004892 0.000008785 -0.000003810 7 1 0.000000296 0.000000065 -0.000001289 8 6 -0.000002782 -0.000007100 0.000001390 9 1 0.000000850 0.000000477 -0.000003031 10 6 -0.000014732 -0.000005508 -0.000006286 11 1 0.000000590 -0.000000004 -0.000001308 12 6 0.000004643 0.000003604 0.000000679 13 6 0.000000711 -0.000001925 -0.000000302 14 6 -0.000000191 -0.000000031 -0.000001038 15 6 -0.000006945 0.000000179 -0.000001364 16 6 0.000016747 -0.000009102 0.000004851 17 6 0.000002042 0.000008703 0.000001942 18 1 -0.000000510 -0.000000688 0.000000167 19 1 -0.000000274 0.000000464 0.000000450 20 1 0.000000777 -0.000000272 -0.000000784 21 1 0.000005167 -0.000000435 0.000003926 22 8 -0.000000895 0.000002081 0.000001807 23 8 -0.000001447 -0.000001875 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016747 RMS 0.000004274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013724 RMS 0.000002998 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02867 0.00283 0.00484 0.00605 0.00902 Eigenvalues --- 0.01176 0.01234 0.01467 0.01494 0.01933 Eigenvalues --- 0.02053 0.02165 0.02249 0.02994 0.03169 Eigenvalues --- 0.03173 0.03729 0.03853 0.03984 0.04198 Eigenvalues --- 0.04436 0.05065 0.05271 0.05563 0.05592 Eigenvalues --- 0.06589 0.07526 0.07985 0.08814 0.09238 Eigenvalues --- 0.10182 0.10449 0.10940 0.11751 0.14596 Eigenvalues --- 0.15661 0.15748 0.17464 0.20117 0.21169 Eigenvalues --- 0.22468 0.24129 0.25036 0.28197 0.30256 Eigenvalues --- 0.30350 0.30942 0.31680 0.33123 0.33800 Eigenvalues --- 0.34447 0.34511 0.35004 0.35068 0.38177 Eigenvalues --- 0.38222 0.38354 0.38696 0.39906 0.42585 Eigenvalues --- 0.59041 0.87778 0.88042 Eigenvectors required to have negative eigenvalues: R12 R7 D82 D84 D17 1 0.56667 0.56022 -0.15150 0.15040 0.14754 D8 D62 D76 R23 D14 1 -0.14719 0.11504 -0.11344 -0.10972 0.10820 RFO step: Lambda0=4.469425366D-09 Lambda=-1.49293980D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008447 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R3 2.85154 0.00000 0.00000 0.00000 0.00000 2.85154 R4 2.85156 0.00000 0.00000 -0.00003 -0.00003 2.85153 R5 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R6 2.65687 0.00000 0.00000 -0.00002 -0.00002 2.65685 R7 4.20671 -0.00001 0.00000 0.00006 0.00006 4.20677 R8 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R9 2.64421 -0.00001 0.00000 0.00000 0.00000 2.64421 R10 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R11 2.65689 -0.00001 0.00000 -0.00005 -0.00005 2.65683 R12 4.20684 -0.00001 0.00000 0.00022 0.00022 4.20706 R13 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R14 2.81739 0.00000 0.00000 0.00001 0.00001 2.81739 R15 2.80127 0.00000 0.00000 -0.00003 -0.00003 2.80124 R16 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R17 2.53958 0.00000 0.00000 0.00000 0.00000 2.53957 R18 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R19 2.81739 0.00000 0.00000 -0.00001 -0.00001 2.81739 R20 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R21 2.80124 0.00000 0.00000 0.00002 0.00002 2.80126 R22 2.32035 0.00000 0.00000 0.00000 0.00000 2.32034 R23 2.66703 0.00001 0.00000 -0.00001 -0.00001 2.66701 R24 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R25 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04818 A1 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A2 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A3 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A4 1.88550 0.00000 0.00000 -0.00001 -0.00001 1.88550 A5 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A6 1.74405 0.00000 0.00000 0.00001 0.00001 1.74407 A7 2.15854 0.00000 0.00000 0.00002 0.00002 2.15856 A8 1.85760 0.00000 0.00000 0.00001 0.00001 1.85761 A9 1.59618 0.00001 0.00000 0.00003 0.00003 1.59622 A10 2.17520 0.00000 0.00000 -0.00003 -0.00003 2.17517 A11 1.78845 0.00000 0.00000 0.00006 0.00006 1.78851 A12 1.70838 -0.00001 0.00000 -0.00011 -0.00011 1.70827 A13 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A14 1.90087 0.00000 0.00000 0.00000 0.00000 1.90088 A15 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A16 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A17 1.85758 0.00000 0.00000 0.00004 0.00004 1.85763 A18 1.59613 0.00001 0.00000 0.00001 0.00001 1.59615 A19 2.17517 0.00000 0.00000 0.00002 0.00002 2.17519 A20 1.78857 0.00000 0.00000 -0.00004 -0.00004 1.78852 A21 1.70840 -0.00001 0.00000 -0.00018 -0.00018 1.70823 A22 1.90088 0.00000 0.00000 0.00001 0.00001 1.90088 A23 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A24 2.18446 0.00000 0.00000 0.00000 0.00000 2.18447 A25 2.04591 0.00000 0.00000 -0.00001 -0.00001 2.04589 A26 2.09771 0.00000 0.00000 -0.00001 -0.00001 2.09771 A27 2.13944 0.00000 0.00000 0.00002 0.00002 2.13946 A28 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A29 2.01722 0.00000 0.00000 0.00001 0.00001 2.01722 A30 2.13801 0.00000 0.00000 -0.00001 -0.00001 2.13800 A31 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A32 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A33 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A34 2.04589 0.00000 0.00000 0.00001 0.00001 2.04589 A35 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A36 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A37 1.72679 0.00001 0.00000 0.00006 0.00006 1.72685 A38 1.77420 0.00000 0.00000 0.00002 0.00002 1.77422 A39 1.62987 0.00000 0.00000 -0.00004 -0.00004 1.62983 A40 2.10449 0.00000 0.00000 -0.00003 -0.00003 2.10446 A41 1.98026 0.00000 0.00000 0.00000 0.00000 1.98026 A42 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A43 1.72692 0.00000 0.00000 -0.00004 -0.00004 1.72688 A44 1.77417 0.00000 0.00000 -0.00003 -0.00003 1.77414 A45 1.62994 0.00000 0.00000 -0.00015 -0.00015 1.62979 A46 2.10444 0.00000 0.00000 0.00004 0.00004 2.10447 A47 1.98024 0.00000 0.00000 0.00004 0.00004 1.98029 A48 2.09599 0.00000 0.00000 0.00002 0.00002 2.09602 D1 -0.86784 0.00000 0.00000 -0.00008 -0.00008 -0.86793 D2 2.70498 0.00000 0.00000 -0.00009 -0.00009 2.70489 D3 0.98308 0.00001 0.00000 0.00002 0.00002 0.98310 D4 1.24429 0.00000 0.00000 -0.00010 -0.00010 1.24419 D5 -1.46607 0.00000 0.00000 -0.00010 -0.00010 -1.46617 D6 3.09522 0.00001 0.00000 0.00001 0.00001 3.09522 D7 -3.07024 0.00000 0.00000 -0.00010 -0.00010 -3.07034 D8 0.50259 0.00000 0.00000 -0.00011 -0.00011 0.50248 D9 -1.21931 0.00001 0.00000 0.00000 0.00000 -1.21931 D10 0.86795 0.00000 0.00000 -0.00010 -0.00010 0.86785 D11 -2.70499 0.00000 0.00000 0.00011 0.00011 -2.70488 D12 -0.98309 0.00000 0.00000 -0.00007 -0.00007 -0.98315 D13 -1.24418 0.00000 0.00000 -0.00009 -0.00009 -1.24427 D14 1.46606 0.00000 0.00000 0.00013 0.00013 1.46618 D15 -3.09522 -0.00001 0.00000 -0.00005 -0.00005 -3.09528 D16 3.07034 0.00000 0.00000 -0.00008 -0.00008 3.07026 D17 -0.50260 0.00000 0.00000 0.00013 0.00013 -0.50247 D18 1.21931 -0.00001 0.00000 -0.00005 -0.00005 1.21926 D19 2.94062 0.00000 0.00000 0.00006 0.00006 2.94068 D20 -0.33369 0.00000 0.00000 0.00004 0.00004 -0.33365 D21 0.23550 0.00000 0.00000 0.00004 0.00004 0.23554 D22 -3.03881 0.00000 0.00000 0.00002 0.00002 -3.03879 D23 -1.70416 0.00000 0.00000 0.00006 0.00006 -1.70410 D24 1.30471 0.00000 0.00000 0.00004 0.00004 1.30475 D25 -1.49863 0.00000 0.00000 0.00003 0.00003 -1.49860 D26 0.66444 0.00000 0.00000 0.00002 0.00002 0.66447 D27 2.78799 0.00000 0.00000 0.00002 0.00002 2.78802 D28 0.68316 0.00000 0.00000 0.00007 0.00007 0.68323 D29 2.84623 0.00000 0.00000 0.00007 0.00007 2.84630 D30 -1.31340 0.00000 0.00000 0.00007 0.00007 -1.31334 D31 2.92038 0.00000 0.00000 0.00002 0.00002 2.92039 D32 -1.19974 0.00000 0.00000 0.00001 0.00001 -1.19973 D33 0.92381 0.00000 0.00000 0.00002 0.00002 0.92383 D34 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D35 -3.00840 0.00000 0.00000 0.00002 0.00002 -3.00838 D36 3.00838 0.00000 0.00000 0.00003 0.00003 3.00841 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 0.33373 0.00000 0.00000 -0.00011 -0.00011 0.33361 D39 -2.94061 0.00000 0.00000 -0.00008 -0.00008 -2.94069 D40 3.03874 0.00000 0.00000 0.00011 0.00011 3.03884 D41 -0.23560 0.00000 0.00000 0.00014 0.00014 -0.23546 D42 -1.30463 -0.00001 0.00000 -0.00008 -0.00008 -1.30471 D43 1.70422 0.00000 0.00000 -0.00005 -0.00005 1.70417 D44 1.49851 0.00000 0.00000 0.00006 0.00006 1.49858 D45 -0.66454 0.00000 0.00000 0.00005 0.00005 -0.66448 D46 -2.78810 0.00000 0.00000 0.00007 0.00007 -2.78802 D47 -0.68327 0.00000 0.00000 0.00003 0.00003 -0.68324 D48 -2.84632 0.00000 0.00000 0.00002 0.00002 -2.84631 D49 1.31330 0.00000 0.00000 0.00004 0.00004 1.31334 D50 -2.92051 0.00000 0.00000 0.00010 0.00010 -2.92041 D51 1.19962 0.00000 0.00000 0.00008 0.00008 1.19971 D52 -0.92394 0.00000 0.00000 0.00011 0.00011 -0.92383 D53 -0.11003 0.00000 0.00000 -0.00003 -0.00003 -0.11006 D54 3.06302 0.00000 0.00000 0.00001 0.00001 3.06302 D55 3.01493 0.00000 0.00000 -0.00007 -0.00007 3.01486 D56 -0.09520 0.00000 0.00000 -0.00003 -0.00003 -0.09523 D57 -1.79907 0.00000 0.00000 0.00001 0.00001 -1.79905 D58 0.10855 0.00000 0.00000 -0.00004 -0.00004 0.10851 D59 2.77938 0.00000 0.00000 0.00019 0.00019 2.77957 D60 1.35958 0.00000 0.00000 0.00005 0.00005 1.35964 D61 -3.01599 0.00000 0.00000 0.00000 0.00000 -3.01599 D62 -0.34515 0.00000 0.00000 0.00023 0.00023 -0.34493 D63 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D64 -3.10794 0.00000 0.00000 0.00003 0.00003 -3.10791 D65 3.10793 0.00000 0.00000 0.00000 0.00000 3.10793 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 0.11002 0.00000 0.00000 0.00003 0.00003 0.11005 D68 -3.01493 0.00000 0.00000 0.00002 0.00002 -3.01491 D69 -3.06305 0.00000 0.00000 0.00003 0.00003 -3.06302 D70 0.09519 0.00000 0.00000 0.00002 0.00002 0.09521 D71 1.79913 0.00000 0.00000 -0.00004 -0.00004 1.79909 D72 -0.10844 0.00000 0.00000 -0.00010 -0.00010 -0.10854 D73 -2.77945 0.00000 0.00000 -0.00005 -0.00005 -2.77950 D74 -1.35953 0.00000 0.00000 -0.00003 -0.00003 -1.35956 D75 3.01608 0.00000 0.00000 -0.00009 -0.00009 3.01599 D76 0.34507 0.00000 0.00000 -0.00005 -0.00005 0.34503 D77 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D78 -1.88200 0.00000 0.00000 0.00002 0.00002 -1.88198 D79 1.76125 0.00000 0.00000 -0.00023 -0.00023 1.76103 D80 1.88197 0.00000 0.00000 0.00004 0.00004 1.88201 D81 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D82 -2.64001 0.00000 0.00000 -0.00015 -0.00015 -2.64016 D83 -1.76109 0.00000 0.00000 -0.00001 -0.00001 -1.76110 D84 2.64005 0.00000 0.00000 0.00005 0.00005 2.64010 D85 0.00011 0.00000 0.00000 -0.00020 -0.00020 -0.00008 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-5.229977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.509 -DE/DX = 0.0 ! ! R4 R(1,8) 1.509 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.406 -DE/DX = 0.0 ! ! R7 R(4,16) 2.2261 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(8,10) 1.406 -DE/DX = 0.0 ! ! R12 R(8,17) 2.2262 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0849 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4909 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4824 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2279 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3439 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0872 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4909 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0872 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4824 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2279 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4113 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0838 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5403 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.3848 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.3848 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0314 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.0317 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.9269 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.6751 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4327 -DE/DX = 0.0 ! ! A9 A(1,4,16) 91.4546 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.6298 -DE/DX = 0.0 ! ! A11 A(5,4,16) 102.4705 -DE/DX = 0.0 ! ! A12 A(6,4,16) 97.883 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1608 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.9121 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4474 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.6747 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4317 -DE/DX = 0.0 ! ! A18 A(1,8,17) 91.4516 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.6282 -DE/DX = 0.0 ! ! A20 A(9,8,17) 102.4775 -DE/DX = 0.0 ! ! A21 A(10,8,17) 97.8844 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.9121 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4473 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1606 -DE/DX = 0.0 ! ! A25 A(13,12,17) 117.2217 -DE/DX = 0.0 ! ! A26 A(13,12,23) 120.19 -DE/DX = 0.0 ! ! A27 A(17,12,23) 122.581 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.8975 -DE/DX = 0.0 ! ! A29 A(12,13,18) 115.578 -DE/DX = 0.0 ! ! A30 A(14,13,18) 122.4987 -DE/DX = 0.0 ! ! A31 A(13,14,15) 121.8974 -DE/DX = 0.0 ! ! A32 A(13,14,19) 122.4986 -DE/DX = 0.0 ! ! A33 A(15,14,19) 115.5782 -DE/DX = 0.0 ! ! A34 A(14,15,16) 117.2207 -DE/DX = 0.0 ! ! A35 A(14,15,22) 120.1905 -DE/DX = 0.0 ! ! A36 A(16,15,22) 122.5816 -DE/DX = 0.0 ! ! A37 A(4,16,15) 98.9378 -DE/DX = 0.0 ! ! A38 A(4,16,17) 101.6541 -DE/DX = 0.0 ! ! A39 A(4,16,20) 93.3848 -DE/DX = 0.0 ! ! A40 A(15,16,17) 120.5786 -DE/DX = 0.0 ! ! A41 A(15,16,20) 113.4607 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.0918 -DE/DX = 0.0 ! ! A43 A(8,17,12) 98.9454 -DE/DX = 0.0 ! ! A44 A(8,17,16) 101.6526 -DE/DX = 0.0 ! ! A45 A(8,17,21) 93.3888 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.5754 -DE/DX = 0.0 ! ! A47 A(12,17,21) 113.4595 -DE/DX = 0.0 ! ! A48 A(16,17,21) 120.0915 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -49.7239 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.984 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) 56.3265 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.2925 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.9997 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 177.3428 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -175.9116 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.7962 -DE/DX = 0.0 ! ! D9 D(8,1,4,16) -69.8613 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 49.73 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.9846 -DE/DX = 0.0 ! ! D12 D(2,1,8,17) -56.3267 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -71.2865 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.9988 -DE/DX = 0.0 ! ! D15 D(3,1,8,17) -177.3432 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 175.9178 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.7969 -DE/DX = 0.0 ! ! D18 D(4,1,8,17) 69.861 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 168.485 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.119 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.4929 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -174.1111 -DE/DX = 0.0 ! ! D23 D(16,4,6,7) -97.6414 -DE/DX = 0.0 ! ! D24 D(16,4,6,10) 74.7546 -DE/DX = 0.0 ! ! D25 D(1,4,16,15) -85.865 -DE/DX = 0.0 ! ! D26 D(1,4,16,17) 38.0698 -DE/DX = 0.0 ! ! D27 D(1,4,16,20) 159.7403 -DE/DX = 0.0 ! ! D28 D(5,4,16,15) 39.1422 -DE/DX = 0.0 ! ! D29 D(5,4,16,17) 163.077 -DE/DX = 0.0 ! ! D30 D(5,4,16,20) -75.2525 -DE/DX = 0.0 ! ! D31 D(6,4,16,15) 167.3252 -DE/DX = 0.0 ! ! D32 D(6,4,16,17) -68.74 -DE/DX = 0.0 ! ! D33 D(6,4,16,20) 52.9306 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0015 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.3686 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.3674 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0003 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.1212 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -168.4846 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 174.1068 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.499 -DE/DX = 0.0 ! ! D42 D(17,8,10,6) -74.7495 -DE/DX = 0.0 ! ! D43 D(17,8,10,11) 97.6447 -DE/DX = 0.0 ! ! D44 D(1,8,17,12) 85.8586 -DE/DX = 0.0 ! ! D45 D(1,8,17,16) -38.0751 -DE/DX = 0.0 ! ! D46 D(1,8,17,21) -159.7462 -DE/DX = 0.0 ! ! D47 D(9,8,17,12) -39.1487 -DE/DX = 0.0 ! ! D48 D(9,8,17,16) -163.0823 -DE/DX = 0.0 ! ! D49 D(9,8,17,21) 75.2466 -DE/DX = 0.0 ! ! D50 D(10,8,17,12) -167.333 -DE/DX = 0.0 ! ! D51 D(10,8,17,16) 68.7333 -DE/DX = 0.0 ! ! D52 D(10,8,17,21) -52.9377 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) -6.3043 -DE/DX = 0.0 ! ! D54 D(17,12,13,18) 175.498 -DE/DX = 0.0 ! ! D55 D(23,12,13,14) 172.7429 -DE/DX = 0.0 ! ! D56 D(23,12,13,18) -5.4548 -DE/DX = 0.0 ! ! D57 D(13,12,17,8) -103.0789 -DE/DX = 0.0 ! ! D58 D(13,12,17,16) 6.2192 -DE/DX = 0.0 ! ! D59 D(13,12,17,21) 159.2468 -DE/DX = 0.0 ! ! D60 D(23,12,17,8) 77.8984 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -172.8035 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -19.7759 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) -0.0011 -DE/DX = 0.0 ! ! D64 D(12,13,14,19) -178.0721 -DE/DX = 0.0 ! ! D65 D(18,13,14,15) 178.0714 -DE/DX = 0.0 ! ! D66 D(18,13,14,19) 0.0003 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 6.3037 -DE/DX = 0.0 ! ! D68 D(13,14,15,22) -172.7426 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) -175.4998 -DE/DX = 0.0 ! ! D70 D(19,14,15,22) 5.4538 -DE/DX = 0.0 ! ! D71 D(14,15,16,4) 103.0828 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) -6.2132 -DE/DX = 0.0 ! ! D73 D(14,15,16,20) -159.2507 -DE/DX = 0.0 ! ! D74 D(22,15,16,4) -77.8955 -DE/DX = 0.0 ! ! D75 D(22,15,16,17) 172.8086 -DE/DX = 0.0 ! ! D76 D(22,15,16,20) 19.7711 -DE/DX = 0.0 ! ! D77 D(4,16,17,8) 0.0027 -DE/DX = 0.0 ! ! D78 D(4,16,17,12) -107.8305 -DE/DX = 0.0 ! ! D79 D(4,16,17,21) 100.9125 -DE/DX = 0.0 ! ! D80 D(15,16,17,8) 107.8289 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) -0.0043 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -151.2614 -DE/DX = 0.0 ! ! D83 D(20,16,17,8) -100.9032 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 151.2636 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077252 -0.002623 1.403610 2 1 0 0.038750 -0.000056 1.733410 3 1 0 1.712156 -0.004254 2.305025 4 6 0 1.501081 -1.158953 0.531681 5 1 0 1.307748 -2.198054 0.774983 6 6 0 2.595874 -0.705949 -0.225236 7 1 0 3.247810 -1.336752 -0.820323 8 6 0 1.506834 1.151685 0.531801 9 1 0 1.318756 2.191710 0.775269 10 6 0 2.599374 0.693300 -0.225148 11 1 0 3.254455 1.320906 -0.820161 12 6 0 -1.206221 1.462746 -0.317930 13 6 0 -2.232107 0.677386 0.426076 14 6 0 -2.235331 -0.666495 0.426030 15 6 0 -1.213236 -1.456717 -0.318052 16 6 0 -0.100568 -0.705283 -0.946295 17 6 0 -0.097132 0.706044 -0.946208 18 1 0 -2.990213 1.263315 0.939828 19 1 0 -2.996244 -1.248813 0.939738 20 1 0 0.391929 -1.249862 -1.743546 21 1 0 0.397923 1.248314 -1.743454 22 8 0 -1.320930 -2.676571 -0.407698 23 8 0 -1.308066 2.683109 -0.407484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 H 1.102568 1.768346 0.000000 4 C 1.508970 2.219370 2.126648 0.000000 5 H 2.295260 2.712956 2.705057 1.084576 0.000000 6 C 2.335384 3.297493 2.770479 1.405954 2.210449 7 H 3.381878 4.313511 3.728484 2.215985 2.655313 8 C 1.508978 2.219378 2.126658 2.310645 3.364450 9 H 2.295263 2.712985 2.705028 3.364450 4.389779 10 C 2.335383 3.297497 2.770472 2.282516 3.320917 11 H 3.381878 4.313517 3.728476 3.324380 4.326343 12 C 3.213294 2.810292 4.189142 3.863241 4.573397 13 C 3.517079 2.706445 4.421798 4.161729 4.573890 14 C 3.517044 2.706443 4.421747 3.770206 3.875674 15 C 3.213229 2.810307 4.189045 2.859759 2.845991 16 C 2.720853 2.774450 3.787940 2.226097 2.678529 17 C 2.720851 2.774418 3.787950 2.866471 3.656497 18 H 4.285086 3.376462 5.057941 5.119149 5.520934 19 H 4.285036 3.376462 5.057861 4.516693 4.410504 20 H 3.453963 3.711600 4.436831 2.532813 2.842672 21 H 3.454032 3.711605 4.436926 3.491150 4.364374 22 O 4.022699 3.687384 4.868239 3.339063 2.921927 23 O 4.022804 3.687372 4.868405 4.851266 5.662726 6 7 8 9 10 6 C 0.000000 7 H 1.084925 0.000000 8 C 2.282524 3.324388 0.000000 9 H 3.320914 4.326340 1.084575 0.000000 10 C 1.399254 2.212649 1.405964 2.210442 0.000000 11 H 2.212647 2.657667 2.215992 2.655303 1.084925 12 C 4.378100 5.284693 2.859977 2.846398 3.883711 13 C 5.064309 5.969904 3.770387 3.876047 4.875198 14 C 4.875064 5.662815 4.161822 4.574150 5.064331 15 C 3.883502 4.490835 3.863261 4.573549 4.378036 16 C 2.791187 3.409729 2.866502 3.656615 3.125023 17 C 3.125029 3.921415 2.226165 2.678699 2.791278 18 H 6.036534 6.983653 4.516899 4.410920 5.738081 19 H 5.737913 6.487970 5.119229 5.521184 6.036531 20 H 2.731022 3.002656 3.491081 4.364385 3.309716 21 H 3.309852 3.956841 2.532944 2.842867 2.731241 22 O 4.388393 4.778991 4.851231 5.662819 5.172827 23 O 5.172976 6.089805 3.339338 2.922425 4.388699 11 12 13 14 15 11 H 0.000000 12 C 4.491102 0.000000 13 C 5.663002 1.490898 0.000000 14 C 5.969968 2.479156 1.343885 0.000000 15 C 5.284654 2.919471 2.479157 1.490901 0.000000 16 C 3.921419 2.513496 2.887670 2.538109 1.482354 17 C 3.409850 1.482367 2.538130 2.887698 2.513524 18 H 6.488202 2.191884 1.087188 2.134948 3.484032 19 H 6.983691 3.484029 2.134946 1.087188 2.191889 20 H 3.956708 3.456112 3.912430 3.456859 2.156706 21 H 3.002918 2.156705 3.456859 3.912439 3.456124 22 O 6.089671 4.141879 3.574137 2.360431 1.227876 23 O 4.779383 1.227875 2.360423 3.574131 4.141877 16 17 18 19 20 16 C 0.000000 17 C 1.411331 0.000000 18 H 3.972768 3.498228 0.000000 19 H 3.498212 3.972796 2.512135 0.000000 20 H 1.083849 2.168063 4.995542 4.322006 0.000000 21 H 2.168063 1.083853 4.322001 4.995551 2.498183 22 O 2.380199 3.637274 4.486093 2.580844 2.598822 23 O 3.637247 2.380204 2.580830 4.486085 4.488129 21 22 23 21 H 0.000000 22 O 4.488142 0.000000 23 O 2.598817 5.359695 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154480 0.000086 1.383851 2 1 0 0.129303 0.000072 1.753002 3 1 0 1.823288 0.000079 2.260408 4 6 0 1.547648 -1.155221 0.496340 5 1 0 1.366327 -2.194791 0.746782 6 6 0 2.611655 -0.699517 -0.301739 7 1 0 3.242005 -1.328715 -0.921280 8 6 0 1.547630 1.155424 0.496360 9 1 0 1.366373 2.194987 0.746874 10 6 0 2.611661 0.699737 -0.301713 11 1 0 3.242013 1.328951 -0.921234 12 6 0 -1.196615 1.459670 -0.249311 13 6 0 -2.191428 0.671782 0.533223 14 6 0 -2.191294 -0.672103 0.533230 15 6 0 -1.196337 -1.459801 -0.249316 16 6 0 -0.110308 -0.705617 -0.919480 17 6 0 -0.110396 0.705713 -0.919452 18 1 0 -2.930858 1.255838 1.075532 19 1 0 -2.930613 -1.256297 1.075543 20 1 0 0.352797 -1.248999 -1.734955 21 1 0 0.352550 1.249184 -1.734962 22 8 0 -1.304322 -2.679925 -0.334854 23 8 0 -1.304848 2.679771 -0.334854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239601 0.8867595 0.5915307 ********************************************************************** 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) (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) (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 -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20897 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88725 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48630 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37270 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12823 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17006 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29980 0.32264 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82480 0.82489 0.82716 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89340 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93184 0.94844 0.98571 1.01500 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05893 1.06136 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16924 1.20942 Alpha virt. eigenvalues -- 1.22201 1.22416 1.23077 1.27285 1.32112 Alpha virt. eigenvalues -- 1.32562 1.39183 1.40226 1.40936 1.43477 Alpha virt. eigenvalues -- 1.44658 1.46107 1.47068 1.51419 1.52261 Alpha virt. eigenvalues -- 1.58382 1.63784 1.64470 1.66248 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89140 1.89570 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95697 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03350 2.05074 2.06064 2.07008 2.07442 Alpha virt. eigenvalues -- 2.09048 2.11483 2.13015 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22719 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32435 2.37547 2.37589 2.40383 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62376 2.63840 2.66181 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71291 2.76347 2.84391 2.92097 Alpha virt. eigenvalues -- 2.95086 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03095 4.03775 4.10316 4.16793 Alpha virt. eigenvalues -- 4.22067 4.31874 4.35932 4.36358 4.46113 Alpha virt. eigenvalues -- 4.52092 4.63747 4.64169 4.90997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114964 0.361443 0.350665 0.366941 -0.040170 -0.070153 2 H 0.361443 0.554289 -0.029100 -0.033227 -0.001116 0.005172 3 H 0.350665 -0.029100 0.552826 -0.029554 -0.000433 -0.001910 4 C 0.366941 -0.033227 -0.029554 5.067133 0.363840 0.520125 5 H -0.040170 -0.001116 -0.000433 0.363840 0.550626 -0.038370 6 C -0.070153 0.005172 -0.001910 0.520125 -0.038370 4.897213 7 H 0.006414 -0.000116 -0.000173 -0.049467 -0.003472 0.369829 8 C 0.366936 -0.033227 -0.029553 -0.073435 0.005234 -0.050009 9 H -0.040171 -0.001116 -0.000433 0.005234 -0.000127 0.006748 10 C -0.070149 0.005172 -0.001910 -0.050011 0.006748 0.533642 11 H 0.006413 -0.000116 -0.000173 0.006184 -0.000106 -0.047481 12 C -0.005193 -0.000044 0.000066 0.000200 0.000022 0.000426 13 C -0.003433 0.008237 -0.000002 -0.000596 -0.000072 -0.000022 14 C -0.003433 0.008236 -0.000002 -0.000193 0.000270 0.000027 15 C -0.005192 -0.000043 0.000066 -0.002309 0.000713 0.000363 16 C -0.012473 -0.004805 0.003331 0.100202 -0.018328 -0.007264 17 C -0.012464 -0.004803 0.003331 -0.031493 0.001405 -0.024389 18 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 19 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 20 H 0.001301 0.000173 -0.000033 -0.010127 0.000400 -0.003049 21 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000265 22 O -0.000165 -0.000123 -0.000012 -0.004468 0.005251 0.000081 23 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.006414 0.366936 -0.040171 -0.070149 0.006413 -0.005193 2 H -0.000116 -0.033227 -0.001116 0.005172 -0.000116 -0.000044 3 H -0.000173 -0.029553 -0.000433 -0.001910 -0.000173 0.000066 4 C -0.049467 -0.073435 0.005234 -0.050011 0.006184 0.000200 5 H -0.003472 0.005234 -0.000127 0.006748 -0.000106 0.000022 6 C 0.369829 -0.050009 0.006748 0.533642 -0.047481 0.000426 7 H 0.576059 0.006183 -0.000106 -0.047481 -0.003230 0.000006 8 C 0.006183 5.067106 0.363846 0.520120 -0.049467 -0.002306 9 H -0.000106 0.363846 0.550635 -0.038371 -0.003472 0.000712 10 C -0.047481 0.520120 -0.038371 4.897216 0.369829 0.000364 11 H -0.003230 -0.049467 -0.003472 0.369829 0.576061 -0.000049 12 C 0.000006 -0.002306 0.000712 0.000364 -0.000049 4.407490 13 C 0.000000 -0.000192 0.000270 0.000027 0.000002 0.372383 14 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 -0.015875 15 C -0.000049 0.000200 0.000022 0.000426 0.000006 -0.018526 16 C -0.000247 -0.031485 0.001405 -0.024389 -0.000168 -0.006523 17 C -0.000167 0.100203 -0.018318 -0.007263 -0.000247 0.350938 18 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 -0.031637 19 H 0.000000 0.000003 0.000001 0.000001 0.000000 0.003337 20 H 0.001007 0.000950 -0.000059 -0.000266 -0.000030 0.002515 21 H -0.000030 -0.010123 0.000400 -0.003049 0.001006 -0.031533 22 O 0.000001 0.000015 0.000000 -0.000001 0.000000 -0.000067 23 O 0.000000 -0.004462 0.005244 0.000081 0.000001 0.509310 13 14 15 16 17 18 1 C -0.003433 -0.003433 -0.005192 -0.012473 -0.012464 0.000007 2 H 0.008237 0.008236 -0.000043 -0.004805 -0.004803 0.000023 3 H -0.000002 -0.000002 0.000066 0.003331 0.003331 -0.000001 4 C -0.000596 -0.000193 -0.002309 0.100202 -0.031493 0.000003 5 H -0.000072 0.000270 0.000713 -0.018328 0.001405 0.000001 6 C -0.000022 0.000027 0.000363 -0.007264 -0.024389 0.000001 7 H 0.000000 0.000002 -0.000049 -0.000247 -0.000167 0.000000 8 C -0.000192 -0.000596 0.000200 -0.031485 0.100203 -0.000003 9 H 0.000270 -0.000072 0.000022 0.001405 -0.018318 -0.000011 10 C 0.000027 -0.000022 0.000426 -0.024389 -0.007263 0.000000 11 H 0.000002 0.000000 0.000006 -0.000168 -0.000247 0.000000 12 C 0.372383 -0.015875 -0.018526 -0.006523 0.350938 -0.031637 13 C 5.250428 0.415612 -0.015876 -0.001136 -0.109488 0.342214 14 C 0.415612 5.250430 0.372385 -0.109487 -0.001136 -0.034471 15 C -0.015876 0.372385 4.407490 0.350934 -0.006523 0.003337 16 C -0.001136 -0.109487 0.350934 5.421770 0.303542 -0.000714 17 C -0.109488 -0.001136 -0.006523 0.303542 5.421739 0.006805 18 H 0.342214 -0.034471 0.003337 -0.000714 0.006805 0.557601 19 H -0.034470 0.342213 -0.031637 0.006805 -0.000714 -0.006676 20 H -0.000556 0.006352 -0.031535 0.351080 -0.030753 0.000016 21 H 0.006352 -0.000556 0.002515 -0.030755 0.351081 -0.000153 22 O 0.005980 -0.066248 0.509304 -0.073561 0.005181 -0.000069 23 O -0.066247 0.005980 -0.000067 0.005181 -0.073558 0.001936 19 20 21 22 23 1 C 0.000007 0.001301 0.001301 -0.000165 -0.000165 2 H 0.000023 0.000173 0.000173 -0.000123 -0.000123 3 H -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 4 C -0.000003 -0.010127 0.000950 -0.004468 0.000015 5 H -0.000011 0.000400 -0.000059 0.005251 0.000000 6 C 0.000000 -0.003049 -0.000265 0.000081 -0.000001 7 H 0.000000 0.001007 -0.000030 0.000001 0.000000 8 C 0.000003 0.000950 -0.010123 0.000015 -0.004462 9 H 0.000001 -0.000059 0.000400 0.000000 0.005244 10 C 0.000001 -0.000266 -0.003049 -0.000001 0.000081 11 H 0.000000 -0.000030 0.001006 0.000000 0.000001 12 C 0.003337 0.002515 -0.031533 -0.000067 0.509310 13 C -0.034470 -0.000556 0.006352 0.005980 -0.066247 14 C 0.342213 0.006352 -0.000556 -0.066248 0.005980 15 C -0.031637 -0.031535 0.002515 0.509304 -0.000067 16 C 0.006805 0.351080 -0.030755 -0.073561 0.005181 17 C -0.000714 -0.030753 0.351081 0.005181 -0.073558 18 H -0.006676 0.000016 -0.000153 -0.000069 0.001936 19 H 0.557603 -0.000153 0.000016 0.001936 -0.000069 20 H -0.000153 0.553881 -0.006311 0.001894 -0.000054 21 H 0.000016 -0.006311 0.553881 -0.000054 0.001894 22 O 0.001936 0.001894 -0.000054 8.105491 0.000000 23 O -0.000069 -0.000054 0.001894 0.000000 8.105470 Mulliken charges: 1 1 C -0.313228 2 H 0.165018 3 H 0.183052 4 C -0.145944 5 H 0.167755 6 C -0.090713 7 H 0.145040 8 C -0.145937 9 H 0.167741 10 C -0.090713 11 H 0.145038 12 C 0.463984 13 C -0.169415 14 C -0.169415 15 C 0.463995 16 C -0.222917 17 C -0.222911 18 H 0.161791 19 H 0.161790 20 H 0.163357 21 H 0.163353 22 O -0.490366 23 O -0.490355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034842 4 C 0.021811 6 C 0.054327 8 C 0.021804 10 C 0.054325 12 C 0.463984 13 C -0.007624 14 C -0.007625 15 C 0.463995 16 C -0.059560 17 C -0.059558 22 O -0.490366 23 O -0.490355 Electronic spatial extent (au): = 1993.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5107 Y= 0.0001 Z= 1.1649 Tot= 2.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9509 YY= -90.6805 ZZ= -70.3688 XY= 0.0022 XZ= -4.5498 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7159 YY= -14.0138 ZZ= 6.2979 XY= 0.0022 XZ= -4.5498 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2792 YYY= 0.0057 ZZZ= -1.8592 XYY= 30.8286 XXY= -0.0058 XXZ= 0.1911 XZZ= -0.3448 YZZ= 0.0002 YYZ= 8.5112 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3037 YYYY= -1092.3217 ZZZZ= -303.9684 XXXY= 0.0080 XXXZ= -54.6643 YYYX= 0.0127 YYYZ= -0.0018 ZZZX= 2.3987 ZZZY= -0.0003 XXYY= -393.5400 XXZZ= -261.9376 YYZZ= -198.7467 XXYZ= 0.0008 YYXZ= -16.8239 ZZXY= -0.0010 N-N= 7.675010910558D+02 E-N=-2.873719004624D+03 KE= 5.702133628238D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C11H10O2|ESC14|16-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,1.0772521717,-0.00262 25224,1.4036095332|H,0.0387502432,-0.0000561628,1.7334100501|H,1.71215 56772,-0.0042543341,2.3050253988|C,1.5010807763,-1.1589531556,0.531681 1464|H,1.3077475132,-2.1980543271,0.774983223|C,2.595873991,-0.7059492 65,-0.2252355775|H,3.2478096153,-1.3367524619,-0.8203233862|C,1.506833 5634,1.1516847326,0.5318012988|H,1.3187557632,2.1917104717,0.775269334 |C,2.5993742071,0.6932999622,-0.2251481477|H,3.2544554818,1.3209060449 ,-0.8201613564|C,-1.2062214008,1.462746024,-0.3179301789|C,-2.23210729 36,0.67738616,0.4260756663|C,-2.2353313232,-0.6664953464,0.4260295002| C,-1.2132358351,-1.4567166802,-0.3180519165|C,-0.100567634,-0.70528252 75,-0.9462950216|C,-0.0971317789,0.7060440265,-0.9462078297|H,-2.99021 30713,1.2633145532,0.9398277751|H,-2.9962435968,-1.248812804,0.9397382 023|H,0.391929372,-1.2498615802,-1.743546385|H,0.3979233243,1.24831417 73,-1.7434535295|O,-1.3209296136,-2.6765710253,-0.407697836|O,-1.30806 59923,2.6831088802,-0.4074839935||Version=EM64W-G09RevD.01|State=1-A|H F=-575.5265349|RMSD=8.312e-009|RMSF=4.274e-006|Dipole=0.9696122,-0.002 4117,0.4956292|Quadrupole=5.9926617,-10.4188236,4.4261619,-0.0392,-3.3 326565,0.0076316|PG=C01 [X(C11H10O2)]||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 23 minutes 21.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 09:32:45 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0772521717,-0.0026225224,1.4036095332 H,0,0.0387502432,-0.0000561628,1.7334100501 H,0,1.7121556772,-0.0042543341,2.3050253988 C,0,1.5010807763,-1.1589531556,0.5316811464 H,0,1.3077475132,-2.1980543271,0.774983223 C,0,2.595873991,-0.705949265,-0.2252355775 H,0,3.2478096153,-1.3367524619,-0.8203233862 C,0,1.5068335634,1.1516847326,0.5318012988 H,0,1.3187557632,2.1917104717,0.775269334 C,0,2.5993742071,0.6932999622,-0.2251481477 H,0,3.2544554818,1.3209060449,-0.8201613564 C,0,-1.2062214008,1.462746024,-0.3179301789 C,0,-2.2321072936,0.67738616,0.4260756663 C,0,-2.2353313232,-0.6664953464,0.4260295002 C,0,-1.2132358351,-1.4567166802,-0.3180519165 C,0,-0.100567634,-0.7052825275,-0.9462950216 C,0,-0.0971317789,0.7060440265,-0.9462078297 H,0,-2.9902130713,1.2633145532,0.9398277751 H,0,-2.9962435968,-1.248812804,0.9397382023 H,0,0.391929372,-1.2498615802,-1.743546385 H,0,0.3979233243,1.2483141773,-1.7434535295 O,0,-1.3209296136,-2.6765710253,-0.407697836 O,0,-1.3080659923,2.6831088802,-0.4074839935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.509 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.509 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0846 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.406 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.2261 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3993 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.406 calculate D2E/DX2 analytically ! ! R12 R(8,17) 2.2262 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4909 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4824 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2279 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3439 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4909 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0872 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4824 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2279 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4113 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0838 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5403 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.3848 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.3848 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0314 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.0317 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.9269 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.6751 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4327 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 91.4546 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.6298 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 102.4705 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 97.883 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1608 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.9121 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4474 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.6747 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4317 calculate D2E/DX2 analytically ! ! A18 A(1,8,17) 91.4516 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.6282 calculate D2E/DX2 analytically ! ! A20 A(9,8,17) 102.4775 calculate D2E/DX2 analytically ! ! A21 A(10,8,17) 97.8844 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.9121 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4473 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1606 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 117.2217 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 120.19 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 122.581 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.8975 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 115.578 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 122.4987 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 121.8974 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 122.4986 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 115.5782 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 117.2207 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.1905 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.5816 calculate D2E/DX2 analytically ! ! A37 A(4,16,15) 98.9378 calculate D2E/DX2 analytically ! ! A38 A(4,16,17) 101.6541 calculate D2E/DX2 analytically ! ! A39 A(4,16,20) 93.3848 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 120.5786 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 113.4607 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 120.0918 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 98.9454 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 101.6526 calculate D2E/DX2 analytically ! ! A45 A(8,17,21) 93.3888 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 120.5754 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 113.4595 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 120.0915 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -49.7239 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.984 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 56.3265 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.2925 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -83.9997 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 177.3428 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -175.9116 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.7962 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,16) -69.8613 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 49.73 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -154.9846 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,17) -56.3267 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -71.2865 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 83.9988 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,17) -177.3432 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 175.9178 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.7969 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,17) 69.861 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 168.485 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.119 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.4929 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -174.1111 calculate D2E/DX2 analytically ! ! D23 D(16,4,6,7) -97.6414 calculate D2E/DX2 analytically ! ! D24 D(16,4,6,10) 74.7546 calculate D2E/DX2 analytically ! ! D25 D(1,4,16,15) -85.865 calculate D2E/DX2 analytically ! ! D26 D(1,4,16,17) 38.0698 calculate D2E/DX2 analytically ! ! D27 D(1,4,16,20) 159.7403 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,15) 39.1422 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,17) 163.077 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,20) -75.2525 calculate D2E/DX2 analytically ! ! D31 D(6,4,16,15) 167.3252 calculate D2E/DX2 analytically ! ! D32 D(6,4,16,17) -68.74 calculate D2E/DX2 analytically ! ! D33 D(6,4,16,20) 52.9306 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0015 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.3686 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.3674 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0003 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.1212 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -168.4846 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 174.1068 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.499 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,6) -74.7495 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,11) 97.6447 calculate D2E/DX2 analytically ! ! D44 D(1,8,17,12) 85.8586 calculate D2E/DX2 analytically ! ! D45 D(1,8,17,16) -38.0751 calculate D2E/DX2 analytically ! ! D46 D(1,8,17,21) -159.7462 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) -39.1487 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,16) -163.0823 calculate D2E/DX2 analytically ! ! D49 D(9,8,17,21) 75.2466 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) -167.333 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,16) 68.7333 calculate D2E/DX2 analytically ! ! D52 D(10,8,17,21) -52.9377 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) -6.3043 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,18) 175.498 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,14) 172.7429 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,18) -5.4548 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,8) -103.0789 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,16) 6.2192 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,21) 159.2468 calculate D2E/DX2 analytically ! ! D60 D(23,12,17,8) 77.8984 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) -172.8035 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -19.7759 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) -0.0011 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,19) -178.0721 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,15) 178.0714 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,19) 0.0003 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 6.3037 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,22) -172.7426 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) -175.4998 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,22) 5.4538 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,4) 103.0828 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) -6.2132 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,20) -159.2507 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,4) -77.8955 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,17) 172.8086 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,20) 19.7711 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,8) 0.0027 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,12) -107.8305 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,21) 100.9125 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,8) 107.8289 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) -0.0043 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -151.2614 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,8) -100.9032 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 151.2636 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0065 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077252 -0.002623 1.403610 2 1 0 0.038750 -0.000056 1.733410 3 1 0 1.712156 -0.004254 2.305025 4 6 0 1.501081 -1.158953 0.531681 5 1 0 1.307748 -2.198054 0.774983 6 6 0 2.595874 -0.705949 -0.225236 7 1 0 3.247810 -1.336752 -0.820323 8 6 0 1.506834 1.151685 0.531801 9 1 0 1.318756 2.191710 0.775269 10 6 0 2.599374 0.693300 -0.225148 11 1 0 3.254455 1.320906 -0.820161 12 6 0 -1.206221 1.462746 -0.317930 13 6 0 -2.232107 0.677386 0.426076 14 6 0 -2.235331 -0.666495 0.426030 15 6 0 -1.213236 -1.456717 -0.318052 16 6 0 -0.100568 -0.705283 -0.946295 17 6 0 -0.097132 0.706044 -0.946208 18 1 0 -2.990213 1.263315 0.939828 19 1 0 -2.996244 -1.248813 0.939738 20 1 0 0.391929 -1.249862 -1.743546 21 1 0 0.397923 1.248314 -1.743454 22 8 0 -1.320930 -2.676571 -0.407698 23 8 0 -1.308066 2.683109 -0.407484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 H 1.102568 1.768346 0.000000 4 C 1.508970 2.219370 2.126648 0.000000 5 H 2.295260 2.712956 2.705057 1.084576 0.000000 6 C 2.335384 3.297493 2.770479 1.405954 2.210449 7 H 3.381878 4.313511 3.728484 2.215985 2.655313 8 C 1.508978 2.219378 2.126658 2.310645 3.364450 9 H 2.295263 2.712985 2.705028 3.364450 4.389779 10 C 2.335383 3.297497 2.770472 2.282516 3.320917 11 H 3.381878 4.313517 3.728476 3.324380 4.326343 12 C 3.213294 2.810292 4.189142 3.863241 4.573397 13 C 3.517079 2.706445 4.421798 4.161729 4.573890 14 C 3.517044 2.706443 4.421747 3.770206 3.875674 15 C 3.213229 2.810307 4.189045 2.859759 2.845991 16 C 2.720853 2.774450 3.787940 2.226097 2.678529 17 C 2.720851 2.774418 3.787950 2.866471 3.656497 18 H 4.285086 3.376462 5.057941 5.119149 5.520934 19 H 4.285036 3.376462 5.057861 4.516693 4.410504 20 H 3.453963 3.711600 4.436831 2.532813 2.842672 21 H 3.454032 3.711605 4.436926 3.491150 4.364374 22 O 4.022699 3.687384 4.868239 3.339063 2.921927 23 O 4.022804 3.687372 4.868405 4.851266 5.662726 6 7 8 9 10 6 C 0.000000 7 H 1.084925 0.000000 8 C 2.282524 3.324388 0.000000 9 H 3.320914 4.326340 1.084575 0.000000 10 C 1.399254 2.212649 1.405964 2.210442 0.000000 11 H 2.212647 2.657667 2.215992 2.655303 1.084925 12 C 4.378100 5.284693 2.859977 2.846398 3.883711 13 C 5.064309 5.969904 3.770387 3.876047 4.875198 14 C 4.875064 5.662815 4.161822 4.574150 5.064331 15 C 3.883502 4.490835 3.863261 4.573549 4.378036 16 C 2.791187 3.409729 2.866502 3.656615 3.125023 17 C 3.125029 3.921415 2.226165 2.678699 2.791278 18 H 6.036534 6.983653 4.516899 4.410920 5.738081 19 H 5.737913 6.487970 5.119229 5.521184 6.036531 20 H 2.731022 3.002656 3.491081 4.364385 3.309716 21 H 3.309852 3.956841 2.532944 2.842867 2.731241 22 O 4.388393 4.778991 4.851231 5.662819 5.172827 23 O 5.172976 6.089805 3.339338 2.922425 4.388699 11 12 13 14 15 11 H 0.000000 12 C 4.491102 0.000000 13 C 5.663002 1.490898 0.000000 14 C 5.969968 2.479156 1.343885 0.000000 15 C 5.284654 2.919471 2.479157 1.490901 0.000000 16 C 3.921419 2.513496 2.887670 2.538109 1.482354 17 C 3.409850 1.482367 2.538130 2.887698 2.513524 18 H 6.488202 2.191884 1.087188 2.134948 3.484032 19 H 6.983691 3.484029 2.134946 1.087188 2.191889 20 H 3.956708 3.456112 3.912430 3.456859 2.156706 21 H 3.002918 2.156705 3.456859 3.912439 3.456124 22 O 6.089671 4.141879 3.574137 2.360431 1.227876 23 O 4.779383 1.227875 2.360423 3.574131 4.141877 16 17 18 19 20 16 C 0.000000 17 C 1.411331 0.000000 18 H 3.972768 3.498228 0.000000 19 H 3.498212 3.972796 2.512135 0.000000 20 H 1.083849 2.168063 4.995542 4.322006 0.000000 21 H 2.168063 1.083853 4.322001 4.995551 2.498183 22 O 2.380199 3.637274 4.486093 2.580844 2.598822 23 O 3.637247 2.380204 2.580830 4.486085 4.488129 21 22 23 21 H 0.000000 22 O 4.488142 0.000000 23 O 2.598817 5.359695 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154480 0.000086 1.383851 2 1 0 0.129303 0.000072 1.753002 3 1 0 1.823288 0.000079 2.260408 4 6 0 1.547648 -1.155221 0.496340 5 1 0 1.366327 -2.194791 0.746782 6 6 0 2.611655 -0.699517 -0.301739 7 1 0 3.242005 -1.328715 -0.921280 8 6 0 1.547630 1.155424 0.496360 9 1 0 1.366373 2.194987 0.746874 10 6 0 2.611661 0.699737 -0.301713 11 1 0 3.242013 1.328951 -0.921234 12 6 0 -1.196615 1.459670 -0.249311 13 6 0 -2.191428 0.671782 0.533223 14 6 0 -2.191294 -0.672103 0.533230 15 6 0 -1.196337 -1.459801 -0.249316 16 6 0 -0.110308 -0.705617 -0.919480 17 6 0 -0.110396 0.705713 -0.919452 18 1 0 -2.930858 1.255838 1.075532 19 1 0 -2.930613 -1.256297 1.075543 20 1 0 0.352797 -1.248999 -1.734955 21 1 0 0.352550 1.249184 -1.734962 22 8 0 -1.304322 -2.679925 -0.334854 23 8 0 -1.304848 2.679771 -0.334854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239601 0.8867595 0.5915307 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5010910558 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\EXO_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.526534891 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 7 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.33D-11 5.78D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.68D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 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) (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) (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 -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20897 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88725 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48630 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40927 -0.40532 -0.39948 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37270 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12823 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17006 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29980 0.32264 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82480 0.82489 0.82716 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89340 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93184 0.94844 0.98571 1.01500 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05893 1.06136 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16924 1.20942 Alpha virt. eigenvalues -- 1.22201 1.22416 1.23077 1.27285 1.32112 Alpha virt. eigenvalues -- 1.32562 1.39183 1.40226 1.40936 1.43477 Alpha virt. eigenvalues -- 1.44658 1.46107 1.47068 1.51419 1.52261 Alpha virt. eigenvalues -- 1.58382 1.63784 1.64470 1.66248 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89140 1.89570 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95697 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03350 2.05074 2.06064 2.07008 2.07442 Alpha virt. eigenvalues -- 2.09048 2.11483 2.13015 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22719 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32435 2.37547 2.37589 2.40383 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62376 2.63840 2.66181 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71291 2.76347 2.84391 2.92097 Alpha virt. eigenvalues -- 2.95086 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03095 4.03775 4.10316 4.16793 Alpha virt. eigenvalues -- 4.22067 4.31874 4.35932 4.36358 4.46113 Alpha virt. eigenvalues -- 4.52092 4.63747 4.64169 4.90997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114964 0.361443 0.350665 0.366941 -0.040170 -0.070153 2 H 0.361443 0.554289 -0.029100 -0.033227 -0.001116 0.005172 3 H 0.350665 -0.029100 0.552825 -0.029554 -0.000433 -0.001910 4 C 0.366941 -0.033227 -0.029554 5.067133 0.363840 0.520125 5 H -0.040170 -0.001116 -0.000433 0.363840 0.550626 -0.038370 6 C -0.070153 0.005172 -0.001910 0.520125 -0.038370 4.897212 7 H 0.006414 -0.000116 -0.000173 -0.049467 -0.003472 0.369829 8 C 0.366936 -0.033227 -0.029553 -0.073435 0.005234 -0.050009 9 H -0.040171 -0.001116 -0.000433 0.005234 -0.000127 0.006748 10 C -0.070149 0.005172 -0.001910 -0.050011 0.006748 0.533642 11 H 0.006413 -0.000116 -0.000173 0.006184 -0.000106 -0.047481 12 C -0.005193 -0.000044 0.000066 0.000200 0.000022 0.000426 13 C -0.003433 0.008237 -0.000002 -0.000596 -0.000072 -0.000022 14 C -0.003433 0.008236 -0.000002 -0.000193 0.000270 0.000027 15 C -0.005192 -0.000043 0.000066 -0.002309 0.000713 0.000363 16 C -0.012473 -0.004805 0.003331 0.100202 -0.018328 -0.007264 17 C -0.012464 -0.004803 0.003331 -0.031493 0.001405 -0.024389 18 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 19 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 20 H 0.001301 0.000173 -0.000033 -0.010127 0.000400 -0.003049 21 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000265 22 O -0.000165 -0.000123 -0.000012 -0.004468 0.005251 0.000081 23 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.006414 0.366936 -0.040171 -0.070149 0.006413 -0.005193 2 H -0.000116 -0.033227 -0.001116 0.005172 -0.000116 -0.000044 3 H -0.000173 -0.029553 -0.000433 -0.001910 -0.000173 0.000066 4 C -0.049467 -0.073435 0.005234 -0.050011 0.006184 0.000200 5 H -0.003472 0.005234 -0.000127 0.006748 -0.000106 0.000022 6 C 0.369829 -0.050009 0.006748 0.533642 -0.047481 0.000426 7 H 0.576059 0.006183 -0.000106 -0.047481 -0.003230 0.000006 8 C 0.006183 5.067106 0.363846 0.520120 -0.049467 -0.002306 9 H -0.000106 0.363846 0.550635 -0.038371 -0.003472 0.000712 10 C -0.047481 0.520120 -0.038371 4.897216 0.369829 0.000364 11 H -0.003230 -0.049467 -0.003472 0.369829 0.576061 -0.000049 12 C 0.000006 -0.002306 0.000712 0.000364 -0.000049 4.407490 13 C 0.000000 -0.000192 0.000270 0.000027 0.000002 0.372383 14 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 -0.015875 15 C -0.000049 0.000200 0.000022 0.000426 0.000006 -0.018526 16 C -0.000247 -0.031485 0.001405 -0.024389 -0.000168 -0.006523 17 C -0.000167 0.100203 -0.018318 -0.007263 -0.000247 0.350938 18 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 -0.031637 19 H 0.000000 0.000003 0.000001 0.000001 0.000000 0.003337 20 H 0.001007 0.000950 -0.000059 -0.000266 -0.000030 0.002515 21 H -0.000030 -0.010123 0.000400 -0.003049 0.001006 -0.031533 22 O 0.000001 0.000015 0.000000 -0.000001 0.000000 -0.000067 23 O 0.000000 -0.004462 0.005244 0.000081 0.000001 0.509310 13 14 15 16 17 18 1 C -0.003433 -0.003433 -0.005192 -0.012473 -0.012464 0.000007 2 H 0.008237 0.008236 -0.000043 -0.004805 -0.004803 0.000023 3 H -0.000002 -0.000002 0.000066 0.003331 0.003331 -0.000001 4 C -0.000596 -0.000193 -0.002309 0.100202 -0.031493 0.000003 5 H -0.000072 0.000270 0.000713 -0.018328 0.001405 0.000001 6 C -0.000022 0.000027 0.000363 -0.007264 -0.024389 0.000001 7 H 0.000000 0.000002 -0.000049 -0.000247 -0.000167 0.000000 8 C -0.000192 -0.000596 0.000200 -0.031485 0.100203 -0.000003 9 H 0.000270 -0.000072 0.000022 0.001405 -0.018318 -0.000011 10 C 0.000027 -0.000022 0.000426 -0.024389 -0.007263 0.000000 11 H 0.000002 0.000000 0.000006 -0.000168 -0.000247 0.000000 12 C 0.372383 -0.015875 -0.018526 -0.006523 0.350938 -0.031637 13 C 5.250428 0.415612 -0.015876 -0.001136 -0.109488 0.342214 14 C 0.415612 5.250429 0.372385 -0.109487 -0.001136 -0.034471 15 C -0.015876 0.372385 4.407490 0.350934 -0.006523 0.003337 16 C -0.001136 -0.109487 0.350934 5.421770 0.303542 -0.000714 17 C -0.109488 -0.001136 -0.006523 0.303542 5.421739 0.006805 18 H 0.342214 -0.034471 0.003337 -0.000714 0.006805 0.557601 19 H -0.034470 0.342213 -0.031637 0.006805 -0.000714 -0.006676 20 H -0.000556 0.006352 -0.031535 0.351080 -0.030753 0.000016 21 H 0.006352 -0.000556 0.002515 -0.030755 0.351081 -0.000153 22 O 0.005980 -0.066248 0.509304 -0.073561 0.005181 -0.000069 23 O -0.066246 0.005980 -0.000067 0.005181 -0.073558 0.001936 19 20 21 22 23 1 C 0.000007 0.001301 0.001301 -0.000165 -0.000165 2 H 0.000023 0.000173 0.000173 -0.000123 -0.000123 3 H -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 4 C -0.000003 -0.010127 0.000950 -0.004468 0.000015 5 H -0.000011 0.000400 -0.000059 0.005251 0.000000 6 C 0.000000 -0.003049 -0.000265 0.000081 -0.000001 7 H 0.000000 0.001007 -0.000030 0.000001 0.000000 8 C 0.000003 0.000950 -0.010123 0.000015 -0.004462 9 H 0.000001 -0.000059 0.000400 0.000000 0.005244 10 C 0.000001 -0.000266 -0.003049 -0.000001 0.000081 11 H 0.000000 -0.000030 0.001006 0.000000 0.000001 12 C 0.003337 0.002515 -0.031533 -0.000067 0.509310 13 C -0.034470 -0.000556 0.006352 0.005980 -0.066246 14 C 0.342213 0.006352 -0.000556 -0.066248 0.005980 15 C -0.031637 -0.031535 0.002515 0.509304 -0.000067 16 C 0.006805 0.351080 -0.030755 -0.073561 0.005181 17 C -0.000714 -0.030753 0.351081 0.005181 -0.073558 18 H -0.006676 0.000016 -0.000153 -0.000069 0.001936 19 H 0.557603 -0.000153 0.000016 0.001936 -0.000069 20 H -0.000153 0.553881 -0.006311 0.001894 -0.000054 21 H 0.000016 -0.006311 0.553881 -0.000054 0.001894 22 O 0.001936 0.001894 -0.000054 8.105491 0.000000 23 O -0.000069 -0.000054 0.001894 0.000000 8.105471 Mulliken charges: 1 1 C -0.313228 2 H 0.165018 3 H 0.183052 4 C -0.145944 5 H 0.167755 6 C -0.090712 7 H 0.145040 8 C -0.145937 9 H 0.167741 10 C -0.090713 11 H 0.145038 12 C 0.463983 13 C -0.169414 14 C -0.169415 15 C 0.463995 16 C -0.222917 17 C -0.222911 18 H 0.161791 19 H 0.161790 20 H 0.163357 21 H 0.163353 22 O -0.490366 23 O -0.490355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034842 4 C 0.021811 6 C 0.054327 8 C 0.021804 10 C 0.054325 12 C 0.463983 13 C -0.007624 14 C -0.007625 15 C 0.463995 16 C -0.059560 17 C -0.059558 22 O -0.490366 23 O -0.490355 APT charges: 1 1 C -0.040726 2 H 0.030720 3 H 0.010306 4 C 0.070431 5 H 0.026076 6 C -0.063375 7 H 0.051542 8 C 0.070473 9 H 0.026057 10 C -0.063398 11 H 0.051539 12 C 0.846219 13 C -0.085535 14 C -0.085539 15 C 0.846232 16 C -0.185476 17 C -0.185446 18 H 0.029586 19 H 0.029584 20 H 0.004376 21 H 0.004369 22 O -0.694005 23 O -0.694010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000300 4 C 0.096507 6 C -0.011834 8 C 0.096530 10 C -0.011859 12 C 0.846219 13 C -0.055949 14 C -0.055955 15 C 0.846232 16 C -0.181099 17 C -0.181077 22 O -0.694005 23 O -0.694010 Electronic spatial extent (au): = 1993.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5108 Y= 0.0001 Z= 1.1649 Tot= 2.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9508 YY= -90.6805 ZZ= -70.3688 XY= 0.0022 XZ= -4.5498 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7159 YY= -14.0138 ZZ= 6.2979 XY= 0.0022 XZ= -4.5498 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2791 YYY= 0.0057 ZZZ= -1.8592 XYY= 30.8286 XXY= -0.0059 XXZ= 0.1911 XZZ= -0.3448 YZZ= 0.0002 YYZ= 8.5112 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3035 YYYY= -1092.3217 ZZZZ= -303.9684 XXXY= 0.0080 XXXZ= -54.6644 YYYX= 0.0127 YYYZ= -0.0018 ZZZX= 2.3987 ZZZY= -0.0003 XXYY= -393.5400 XXZZ= -261.9376 YYZZ= -198.7466 XXYZ= 0.0008 YYXZ= -16.8240 ZZXY= -0.0010 N-N= 7.675010910558D+02 E-N=-2.873719011940D+03 KE= 5.702133645742D+02 Exact polarizability: 142.216 -0.001 138.833 -6.836 0.000 82.110 Approx polarizability: 235.932 -0.009 305.295 -1.198 0.000 133.737 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 --- -440.9020 -5.7409 -4.0284 0.0001 0.0004 0.0005 Low frequencies --- 6.1047 79.4346 97.8581 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7912413 12.9928539 25.9618247 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 -- -440.9020 79.4313 97.8579 Red. masses -- 9.8010 4.0491 8.1717 Frc consts -- 1.1225 0.0151 0.0461 IR Inten -- 0.4891 0.2828 12.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.23 0.00 0.03 0.00 0.06 2 1 -0.03 0.00 -0.18 0.00 0.32 0.00 0.04 0.00 0.07 3 1 -0.18 0.00 0.17 0.00 0.35 0.00 0.04 0.00 0.05 4 6 0.35 -0.05 0.25 -0.04 0.08 0.19 0.02 0.00 0.06 5 1 0.13 -0.04 0.11 -0.09 0.12 0.34 0.05 0.00 0.07 6 6 -0.01 -0.06 0.04 -0.03 -0.09 0.11 0.02 0.00 0.05 7 1 -0.08 -0.02 -0.07 -0.05 -0.22 0.22 0.02 0.00 0.05 8 6 0.35 0.05 0.25 0.04 0.08 -0.19 0.02 0.00 0.06 9 1 0.13 0.04 0.11 0.09 0.12 -0.34 0.05 0.00 0.07 10 6 -0.01 0.06 0.04 0.03 -0.09 -0.11 0.02 0.00 0.05 11 1 -0.08 0.02 -0.07 0.05 -0.22 -0.22 0.02 0.00 0.05 12 6 -0.05 -0.02 -0.03 0.01 -0.03 0.06 -0.01 -0.02 -0.03 13 6 -0.02 0.00 0.02 0.00 -0.06 0.03 0.19 0.00 0.25 14 6 -0.02 0.00 0.02 0.00 -0.06 -0.03 0.19 0.00 0.25 15 6 -0.05 0.02 -0.03 -0.01 -0.03 -0.06 -0.01 0.02 -0.03 16 6 -0.32 0.10 -0.31 0.01 0.00 0.00 0.03 0.00 0.03 17 6 -0.32 -0.10 -0.31 -0.01 0.00 0.00 0.03 0.00 0.03 18 1 0.02 0.00 0.06 0.01 -0.08 0.05 0.28 0.00 0.37 19 1 0.02 0.00 0.06 -0.01 -0.08 -0.05 0.28 0.00 0.37 20 1 0.08 -0.04 0.02 0.08 0.00 0.04 0.03 0.01 0.02 21 1 0.08 0.04 0.02 -0.08 0.00 -0.04 0.03 -0.01 0.02 22 8 0.02 0.00 0.02 -0.03 -0.02 -0.16 -0.23 0.06 -0.32 23 8 0.02 0.00 0.02 0.03 -0.02 0.16 -0.23 -0.06 -0.32 4 5 6 A A A Frequencies -- 121.3060 157.3279 179.1530 Red. masses -- 5.3206 5.1011 6.4784 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6792 0.2290 3.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.24 0.00 -0.06 0.00 0.12 0.00 2 1 0.00 -0.21 0.00 -0.26 0.00 -0.12 0.00 0.29 0.00 3 1 0.00 0.17 0.00 -0.30 0.00 -0.01 0.00 -0.19 0.00 4 6 0.22 0.01 0.06 -0.17 0.00 -0.03 -0.23 0.16 -0.19 5 1 0.36 -0.01 0.07 -0.20 0.00 -0.05 -0.19 0.16 -0.16 6 6 0.12 0.16 0.02 -0.10 0.00 0.07 -0.10 0.12 -0.08 7 1 0.23 0.25 0.04 -0.04 0.00 0.13 -0.20 0.10 -0.16 8 6 -0.22 0.01 -0.06 -0.17 0.00 -0.03 0.23 0.16 0.19 9 1 -0.36 -0.01 -0.07 -0.20 0.00 -0.05 0.19 0.16 0.16 10 6 -0.12 0.16 -0.02 -0.10 0.00 0.07 0.10 0.12 0.08 11 1 -0.23 0.25 -0.04 -0.04 0.00 0.13 0.20 0.10 0.16 12 6 0.08 -0.04 0.01 0.08 0.01 -0.03 0.06 -0.09 -0.05 13 6 0.03 0.03 -0.01 0.19 0.00 0.11 0.03 -0.05 -0.03 14 6 -0.03 0.03 0.01 0.19 0.00 0.11 -0.03 -0.05 0.03 15 6 -0.08 -0.04 -0.01 0.08 -0.01 -0.03 -0.06 -0.09 0.05 16 6 -0.03 -0.12 0.00 -0.03 0.00 -0.17 0.08 -0.13 0.12 17 6 0.03 -0.12 0.00 -0.03 0.00 -0.17 -0.08 -0.13 -0.12 18 1 0.06 0.07 -0.01 0.29 0.00 0.24 0.06 0.00 -0.04 19 1 -0.06 0.07 0.01 0.29 0.00 0.24 -0.06 0.00 0.04 20 1 -0.01 -0.16 0.04 -0.03 -0.01 -0.17 -0.04 -0.17 0.08 21 1 0.01 -0.16 -0.04 -0.03 0.01 -0.17 0.04 -0.17 -0.08 22 8 -0.23 -0.03 -0.06 0.12 -0.02 0.05 -0.15 -0.07 -0.05 23 8 0.23 -0.03 0.06 0.12 0.02 0.05 0.15 -0.07 0.05 7 8 9 A A A Frequencies -- 255.6693 278.1185 416.6963 Red. masses -- 3.6633 4.3665 8.9547 Frc consts -- 0.1411 0.1990 0.9161 IR Inten -- 1.5027 0.1548 27.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.00 0.03 0.00 0.09 0.00 0.10 2 1 -0.13 0.00 -0.29 0.00 0.03 0.00 0.14 0.00 0.23 3 1 -0.19 0.00 -0.09 0.00 0.02 0.00 0.22 0.00 0.00 4 6 0.03 0.00 -0.12 -0.01 0.03 0.00 0.00 0.00 0.05 5 1 0.01 0.00 -0.14 -0.02 0.03 0.00 0.03 0.00 0.08 6 6 0.23 0.00 0.12 0.00 0.03 0.00 -0.02 0.01 0.00 7 1 0.42 0.00 0.32 -0.01 0.03 0.00 -0.07 0.00 -0.05 8 6 0.03 0.00 -0.12 0.01 0.03 0.00 0.00 0.00 0.05 9 1 0.01 0.00 -0.14 0.02 0.03 0.00 0.03 0.00 0.08 10 6 0.23 0.00 0.12 0.00 0.03 0.00 -0.02 -0.01 0.00 11 1 0.42 0.00 0.32 0.01 0.03 0.00 -0.07 0.00 -0.05 12 6 -0.05 -0.01 0.02 0.11 -0.01 0.11 0.04 0.06 -0.12 13 6 -0.03 0.00 0.03 0.20 0.01 0.26 0.20 -0.02 -0.16 14 6 -0.03 0.00 0.03 -0.20 0.01 -0.26 0.20 0.02 -0.16 15 6 -0.05 0.01 0.02 -0.11 -0.01 -0.11 0.04 -0.06 -0.12 16 6 -0.04 -0.01 -0.03 -0.03 -0.01 -0.01 0.12 -0.05 -0.13 17 6 -0.04 0.01 -0.03 0.03 -0.01 0.01 0.12 0.05 -0.13 18 1 -0.02 0.01 0.04 0.37 0.02 0.46 0.24 -0.04 -0.09 19 1 -0.02 -0.01 0.04 -0.37 0.02 -0.46 0.24 0.04 -0.09 20 1 -0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 0.01 -0.13 21 1 -0.09 0.00 -0.07 0.00 0.00 0.01 0.20 -0.01 -0.14 22 8 -0.08 0.01 0.05 0.04 -0.04 0.09 -0.32 -0.06 0.24 23 8 -0.08 -0.01 0.05 -0.04 -0.04 -0.09 -0.32 0.06 0.24 10 11 12 A A A Frequencies -- 445.6854 448.2361 475.0979 Red. masses -- 5.4047 7.7244 2.2863 Frc consts -- 0.6325 0.9144 0.3040 IR Inten -- 1.5131 1.1760 0.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 -0.11 0.00 -0.05 0.18 0.00 0.10 2 1 0.00 -0.08 0.00 -0.18 0.00 -0.25 0.33 0.00 0.53 3 1 0.00 -0.07 0.00 -0.31 0.00 0.11 0.59 0.00 -0.21 4 6 0.01 -0.06 -0.02 0.03 0.00 0.03 -0.08 0.00 -0.04 5 1 0.09 -0.07 0.03 0.00 0.00 0.01 -0.10 0.00 -0.05 6 6 0.10 -0.03 0.08 -0.05 0.00 -0.04 0.02 0.00 0.07 7 1 0.20 -0.01 0.16 -0.13 0.00 -0.13 0.08 0.01 0.13 8 6 -0.01 -0.06 0.02 0.03 0.00 0.03 -0.08 0.00 -0.04 9 1 -0.09 -0.07 -0.03 0.00 0.00 0.01 -0.10 0.00 -0.05 10 6 -0.10 -0.03 -0.08 -0.05 0.00 -0.04 0.02 0.00 0.07 11 1 -0.20 -0.01 -0.16 -0.13 0.00 -0.13 0.08 -0.01 0.13 12 6 -0.06 0.05 -0.08 0.07 -0.30 0.03 -0.05 -0.06 -0.05 13 6 0.06 0.08 0.07 -0.07 -0.03 0.03 -0.04 0.00 0.02 14 6 -0.05 0.07 -0.07 -0.07 0.03 0.03 -0.04 0.00 0.02 15 6 0.06 0.05 0.08 0.07 0.30 0.03 -0.05 0.06 -0.05 16 6 0.22 -0.07 0.27 0.17 0.03 -0.08 -0.04 0.01 -0.08 17 6 -0.23 -0.07 -0.27 0.17 -0.03 -0.08 -0.04 -0.01 -0.08 18 1 0.12 0.09 0.15 -0.07 0.17 -0.20 0.05 0.04 0.09 19 1 -0.12 0.09 -0.15 -0.07 -0.17 -0.20 0.05 -0.04 0.09 20 1 0.20 -0.18 0.33 0.09 -0.15 0.00 -0.06 -0.04 -0.07 21 1 -0.20 -0.18 -0.33 0.09 0.15 0.00 -0.06 0.04 -0.07 22 8 0.07 0.07 -0.09 -0.05 0.33 0.07 0.04 0.06 0.01 23 8 -0.07 0.07 0.09 -0.05 -0.33 0.07 0.04 -0.06 0.01 13 14 15 A A A Frequencies -- 475.7551 563.1295 589.4453 Red. masses -- 5.0338 2.9117 2.2059 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7307 0.3044 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.11 0.00 0.08 0.00 0.15 3 1 0.00 -0.06 0.00 0.00 -0.28 0.00 0.15 0.00 -0.10 4 6 -0.03 0.01 -0.02 -0.09 0.02 -0.10 -0.03 -0.01 -0.01 5 1 -0.02 0.01 0.00 -0.08 0.02 -0.07 -0.04 -0.01 -0.02 6 6 0.02 -0.01 0.03 0.15 0.01 0.18 -0.01 0.00 0.02 7 1 0.03 -0.02 0.05 0.38 -0.01 0.43 0.02 0.00 0.06 8 6 0.03 0.01 0.02 0.09 0.02 0.10 -0.03 0.01 -0.01 9 1 0.02 0.01 0.00 0.08 0.02 0.07 -0.04 0.01 -0.02 10 6 -0.02 -0.01 -0.03 -0.15 0.01 -0.18 -0.02 0.00 0.02 11 1 -0.03 -0.02 -0.05 -0.38 -0.01 -0.43 0.02 0.00 0.06 12 6 -0.17 0.01 0.15 0.05 -0.01 0.01 0.13 0.02 0.16 13 6 -0.16 0.03 0.13 0.01 -0.04 -0.04 0.04 0.00 -0.01 14 6 0.16 0.03 -0.13 -0.01 -0.04 0.04 0.04 0.00 -0.01 15 6 0.17 0.01 -0.15 -0.05 -0.01 -0.01 0.13 -0.02 0.16 16 6 0.19 -0.05 -0.09 -0.04 0.04 -0.04 -0.05 0.01 -0.06 17 6 -0.19 -0.05 0.09 0.04 0.04 0.04 -0.05 -0.01 -0.06 18 1 -0.29 -0.22 0.23 0.00 -0.02 -0.06 -0.34 -0.02 -0.50 19 1 0.29 -0.22 -0.23 0.00 -0.02 0.06 -0.34 0.02 -0.50 20 1 0.30 0.15 -0.17 -0.09 0.08 -0.09 -0.15 0.01 -0.12 21 1 -0.29 0.15 0.17 0.09 0.08 0.09 -0.15 -0.01 -0.12 22 8 -0.13 0.02 0.11 -0.01 -0.01 0.02 -0.04 0.00 -0.04 23 8 0.13 0.02 -0.11 0.01 -0.01 -0.02 -0.04 0.00 -0.04 16 17 18 A A A Frequencies -- 627.5820 761.1137 772.5316 Red. masses -- 6.0769 3.5194 3.6226 Frc consts -- 1.4102 1.2012 1.2738 IR Inten -- 0.2797 19.4575 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 2 1 0.00 0.09 0.00 -0.13 0.00 -0.09 0.00 -0.10 0.00 3 1 0.00 -0.11 0.00 -0.24 0.00 0.36 0.00 0.13 0.00 4 6 -0.04 0.02 -0.03 0.00 0.10 -0.01 0.03 0.01 0.01 5 1 0.00 0.03 0.03 -0.04 0.07 -0.16 -0.15 0.01 -0.12 6 6 0.01 0.02 0.03 0.09 0.02 -0.02 0.03 -0.03 -0.01 7 1 0.03 0.01 0.07 -0.23 -0.04 -0.28 -0.01 -0.01 -0.07 8 6 0.04 0.02 0.03 0.00 -0.10 -0.01 -0.03 0.01 -0.01 9 1 0.00 0.03 -0.03 -0.04 -0.07 -0.16 0.15 0.01 0.12 10 6 -0.01 0.02 -0.03 0.09 -0.02 -0.02 -0.03 -0.03 0.01 11 1 -0.03 0.01 -0.07 -0.23 0.04 -0.28 0.01 -0.01 0.07 12 6 0.01 -0.04 0.08 0.00 0.06 0.00 0.03 -0.12 0.07 13 6 -0.06 0.30 -0.01 -0.12 0.02 0.12 0.00 0.13 -0.05 14 6 0.06 0.30 0.01 -0.12 -0.02 0.12 0.00 0.13 0.05 15 6 -0.01 -0.04 -0.08 0.00 -0.06 0.00 -0.03 -0.12 -0.07 16 6 -0.03 -0.25 -0.14 0.11 -0.05 -0.14 0.07 0.18 0.07 17 6 0.03 -0.25 0.14 0.11 0.05 -0.14 -0.07 0.18 -0.07 18 1 -0.05 0.39 -0.11 -0.23 0.07 -0.06 0.05 0.31 -0.16 19 1 0.05 0.39 0.11 -0.23 -0.07 -0.06 -0.05 0.31 0.16 20 1 -0.07 -0.22 -0.19 -0.02 -0.09 -0.20 0.30 0.34 0.09 21 1 0.07 -0.22 0.19 -0.02 0.09 -0.20 -0.30 0.34 -0.09 22 8 0.15 -0.06 -0.08 0.00 -0.07 -0.01 -0.02 -0.16 0.01 23 8 -0.15 -0.06 0.08 0.00 0.07 -0.01 0.02 -0.16 -0.01 19 20 21 A A A Frequencies -- 780.4973 795.3890 805.6392 Red. masses -- 2.3161 6.7766 2.3107 Frc consts -- 0.8313 2.5259 0.8837 IR Inten -- 11.5940 0.0384 1.9885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.15 0.00 0.01 0.00 0.00 0.09 0.00 2 1 -0.09 0.00 -0.08 0.00 -0.11 0.00 0.00 -0.14 0.00 3 1 -0.19 0.00 0.28 0.00 0.15 0.00 0.00 0.18 0.00 4 6 0.00 0.07 -0.04 0.03 0.01 0.01 0.08 0.09 -0.05 5 1 -0.26 0.04 -0.36 -0.11 0.03 -0.05 -0.49 0.13 -0.30 6 6 0.08 0.00 0.01 0.03 -0.02 -0.03 0.13 -0.11 -0.05 7 1 -0.23 -0.02 -0.28 -0.03 0.02 -0.14 0.05 -0.03 -0.22 8 6 0.00 -0.07 -0.04 -0.03 0.01 -0.01 -0.08 0.09 0.05 9 1 -0.26 -0.04 -0.37 0.11 0.03 0.05 0.49 0.13 0.30 10 6 0.08 0.00 0.01 -0.03 -0.02 0.03 -0.13 -0.12 0.05 11 1 -0.23 0.02 -0.28 0.03 0.02 0.14 -0.05 -0.03 0.23 12 6 0.00 -0.04 0.01 0.27 0.10 0.31 -0.03 0.01 -0.04 13 6 0.09 -0.01 -0.08 -0.07 -0.09 -0.14 0.00 -0.01 0.02 14 6 0.09 0.01 -0.08 0.07 -0.09 0.14 0.00 -0.01 -0.02 15 6 0.00 0.04 0.01 -0.27 0.10 -0.31 0.03 0.01 0.04 16 6 -0.11 0.03 0.07 0.08 -0.09 0.12 -0.03 -0.03 -0.01 17 6 -0.11 -0.03 0.07 -0.08 -0.09 -0.12 0.03 -0.03 0.01 18 1 0.11 -0.06 -0.02 -0.21 -0.15 -0.26 0.00 -0.03 0.05 19 1 0.11 0.06 -0.02 0.21 -0.15 0.26 0.00 -0.03 -0.05 20 1 -0.14 0.07 0.02 0.13 -0.11 0.16 0.00 -0.09 0.04 21 1 -0.14 -0.07 0.02 -0.13 -0.11 -0.16 0.00 -0.09 -0.04 22 8 0.00 0.05 0.00 0.07 0.07 0.07 0.00 0.01 -0.01 23 8 0.00 -0.05 0.00 -0.07 0.07 -0.07 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 809.9073 845.5946 853.5545 Red. masses -- 1.7051 1.7275 1.4633 Frc consts -- 0.6590 0.7278 0.6281 IR Inten -- 39.6476 4.8510 4.9416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.12 0.00 -0.10 0.00 0.02 0.00 0.00 2 1 -0.07 0.00 0.08 0.00 -0.07 0.00 0.00 0.00 -0.03 3 1 -0.06 0.00 0.12 0.00 0.13 0.00 -0.02 0.00 0.02 4 6 -0.01 0.10 0.01 -0.01 -0.02 0.08 0.00 -0.03 0.01 5 1 0.32 0.09 0.20 -0.41 -0.07 -0.45 0.07 -0.03 0.08 6 6 0.01 0.02 -0.10 -0.04 0.08 0.10 0.00 0.00 0.03 7 1 0.30 -0.14 0.38 -0.21 0.02 -0.01 -0.08 0.05 -0.10 8 6 -0.01 -0.10 0.01 0.01 -0.02 -0.08 0.00 0.03 0.01 9 1 0.32 -0.09 0.20 0.41 -0.07 0.45 0.07 0.03 0.08 10 6 0.01 -0.02 -0.10 0.04 0.08 -0.10 0.00 0.00 0.03 11 1 0.30 0.14 0.38 0.21 0.02 0.01 -0.08 -0.05 -0.10 12 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.05 0.01 0.08 13 6 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.06 0.00 -0.07 14 6 0.02 0.00 -0.02 0.02 0.00 -0.01 -0.06 0.00 -0.07 15 6 0.00 0.01 0.00 0.01 0.01 0.00 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.00 -0.03 -0.02 0.01 0.02 -0.01 -0.02 17 6 -0.03 0.01 0.00 0.03 -0.02 -0.01 0.02 0.01 -0.02 18 1 0.04 -0.01 0.01 -0.03 -0.03 0.03 0.29 0.00 0.41 19 1 0.04 0.01 0.01 0.03 -0.03 -0.03 0.29 0.00 0.41 20 1 -0.18 0.02 -0.11 0.10 -0.09 0.13 -0.34 0.06 -0.28 21 1 -0.18 -0.02 -0.11 -0.10 -0.09 -0.13 -0.34 -0.06 -0.28 22 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 23 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 25 26 27 A A A Frequencies -- 898.2523 917.0452 932.2757 Red. masses -- 1.4000 1.7266 2.5643 Frc consts -- 0.6655 0.8555 1.3131 IR Inten -- 37.3734 4.4969 19.4870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.09 0.00 -0.12 0.00 0.00 0.00 2 1 0.00 0.00 0.12 0.06 0.00 0.29 0.00 -0.02 0.00 3 1 0.08 0.00 -0.06 0.28 0.00 -0.39 0.00 0.15 0.00 4 6 0.01 0.05 -0.01 -0.01 0.13 0.03 0.01 -0.02 0.03 5 1 -0.20 0.03 -0.25 0.09 0.18 0.31 -0.10 -0.02 -0.08 6 6 -0.02 -0.01 -0.03 0.07 0.00 0.02 0.02 0.01 0.04 7 1 0.10 -0.10 0.18 -0.31 -0.12 -0.24 -0.17 0.02 -0.18 8 6 0.01 -0.05 -0.01 -0.01 -0.13 0.03 -0.01 -0.02 -0.03 9 1 -0.20 -0.03 -0.25 0.09 -0.18 0.31 0.10 -0.02 0.08 10 6 -0.02 0.01 -0.03 0.07 0.00 0.02 -0.02 0.01 -0.04 11 1 0.10 0.10 0.18 -0.31 0.12 -0.24 0.17 0.02 0.18 12 6 0.06 0.02 0.07 0.00 0.00 0.01 -0.01 0.00 -0.02 13 6 -0.05 0.00 -0.03 0.00 0.00 -0.01 0.14 -0.04 -0.09 14 6 -0.05 0.00 -0.03 0.00 0.00 -0.01 -0.14 -0.04 0.09 15 6 0.06 -0.02 0.07 0.00 0.00 0.01 0.01 0.00 0.02 16 6 0.00 0.02 -0.03 -0.01 0.00 0.00 0.16 -0.04 -0.10 17 6 0.00 -0.02 -0.03 -0.01 0.00 0.00 -0.16 -0.04 0.10 18 1 0.16 0.02 0.24 0.02 -0.01 0.03 0.23 0.14 -0.16 19 1 0.16 -0.02 0.24 0.02 0.01 0.03 -0.23 0.14 0.16 20 1 0.37 -0.11 0.28 0.06 -0.03 0.06 -0.08 0.23 -0.42 21 1 0.37 0.11 0.28 0.06 0.03 0.06 0.08 0.23 0.42 22 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 23 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 968.0168 983.7912 984.0541 Red. masses -- 1.3908 1.7125 1.8460 Frc consts -- 0.7679 0.9765 1.0532 IR Inten -- 12.2363 1.5652 1.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.14 0.00 0.21 0.00 -0.09 2 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.03 -0.01 -0.59 3 1 0.00 0.06 0.00 0.00 0.48 0.00 -0.23 0.00 0.23 4 6 0.03 0.02 0.02 -0.02 -0.14 -0.02 -0.04 0.09 0.03 5 1 -0.17 0.01 -0.17 -0.04 -0.18 -0.19 -0.32 0.20 0.24 6 6 -0.08 0.00 -0.09 0.02 0.02 -0.02 -0.02 -0.02 0.01 7 1 0.40 -0.09 0.49 0.18 0.20 -0.05 0.01 -0.11 0.13 8 6 -0.03 0.02 -0.02 0.01 -0.14 0.02 -0.05 -0.09 0.03 9 1 0.17 0.01 0.17 0.03 -0.19 0.19 -0.32 -0.20 0.24 10 6 0.08 0.00 0.09 -0.02 0.02 0.02 -0.02 0.02 0.01 11 1 -0.40 -0.09 -0.49 -0.18 0.20 0.05 0.02 0.11 0.13 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 13 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 14 6 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 16 6 0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 -0.03 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.05 0.03 -0.03 -0.04 -0.02 0.01 0.01 0.00 0.01 19 1 -0.05 0.03 0.03 0.04 -0.02 -0.01 0.01 0.00 0.01 20 1 0.05 0.01 -0.02 -0.09 0.01 -0.04 -0.02 -0.03 -0.01 21 1 -0.05 0.01 0.02 0.09 0.01 0.04 -0.02 0.03 -0.01 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1001.6278 1025.2627 1029.8021 Red. masses -- 1.3742 1.2704 1.2828 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6631 0.3543 0.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 0.01 0.00 0.00 0.02 0.00 2 1 -0.03 0.00 -0.18 0.00 0.08 0.00 0.00 0.16 0.00 3 1 -0.16 0.00 0.19 0.00 -0.03 0.00 0.00 -0.08 0.00 4 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 5 1 0.39 -0.04 0.22 0.03 -0.01 0.02 0.06 -0.02 0.03 6 6 0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 -0.04 0.15 -0.15 0.01 0.03 -0.03 0.01 0.04 -0.04 8 6 -0.05 0.02 -0.06 0.01 -0.01 0.01 0.01 -0.01 0.02 9 1 0.39 0.04 0.22 -0.03 -0.01 -0.02 -0.06 -0.02 -0.03 10 6 0.01 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 -0.04 -0.15 -0.15 -0.01 0.03 0.03 -0.01 0.04 0.04 12 6 -0.01 0.00 0.04 -0.01 0.00 0.01 -0.02 0.01 0.00 13 6 0.01 -0.01 -0.02 -0.04 -0.01 -0.09 0.07 -0.02 0.01 14 6 0.01 0.01 -0.02 0.04 -0.01 0.09 -0.07 -0.02 -0.01 15 6 -0.01 0.00 0.04 0.01 0.00 -0.01 0.02 0.01 0.00 16 6 -0.04 -0.02 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 -0.06 17 6 -0.04 0.02 -0.03 0.01 0.00 0.03 0.02 -0.01 0.06 18 1 0.02 -0.06 0.04 0.42 0.03 0.48 -0.09 0.05 -0.29 19 1 0.02 0.06 0.04 -0.42 0.03 -0.48 0.09 0.05 0.29 20 1 0.23 -0.24 0.27 0.24 -0.04 0.13 0.51 -0.10 0.31 21 1 0.23 0.24 0.27 -0.24 -0.04 -0.13 -0.51 -0.10 -0.31 22 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 23 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1077.9340 1098.5310 1104.6475 Red. masses -- 1.5493 1.1950 1.2629 Frc consts -- 1.0606 0.8497 0.9079 IR Inten -- 46.4426 0.0688 19.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 2 1 0.00 0.00 -0.09 0.00 0.01 0.00 -0.02 0.00 0.08 3 1 -0.04 0.00 0.05 0.00 0.40 0.00 0.00 0.00 0.01 4 6 -0.01 0.02 -0.04 0.03 0.03 -0.06 -0.03 -0.02 0.04 5 1 0.24 -0.01 0.00 0.39 -0.09 -0.32 -0.29 0.07 0.24 6 6 -0.02 0.01 0.03 -0.02 -0.03 0.03 0.05 0.03 -0.05 7 1 -0.10 -0.05 0.01 -0.20 -0.30 0.13 0.30 0.41 -0.20 8 6 -0.01 -0.02 -0.04 -0.03 0.03 0.06 -0.03 0.02 0.04 9 1 0.24 0.01 0.00 -0.39 -0.09 0.32 -0.29 -0.07 0.24 10 6 -0.02 -0.01 0.03 0.02 -0.03 -0.03 0.05 -0.03 -0.05 11 1 -0.10 0.05 0.01 0.20 -0.30 -0.13 0.30 -0.41 -0.20 12 6 0.08 0.01 -0.05 0.00 0.00 0.00 0.03 0.00 -0.01 13 6 -0.05 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 14 6 -0.05 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 15 6 0.08 -0.01 -0.05 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 -0.04 0.06 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 17 6 -0.04 -0.06 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 18 1 0.13 0.36 -0.08 0.00 0.00 0.00 0.07 0.16 -0.03 19 1 0.13 -0.36 -0.08 0.00 0.00 0.00 0.07 -0.16 -0.03 20 1 0.21 0.44 -0.07 0.02 0.00 0.01 0.06 0.06 0.02 21 1 0.21 -0.44 -0.07 -0.02 0.00 -0.01 0.06 -0.06 0.02 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1128.9901 1137.0140 1164.7438 Red. masses -- 2.2787 1.1631 1.1331 Frc consts -- 1.7113 0.8859 0.9057 IR Inten -- 0.4738 4.8094 17.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.02 2 1 0.02 0.00 -0.08 0.00 -0.48 0.00 0.01 0.00 -0.01 3 1 0.06 0.00 -0.09 0.00 0.78 0.00 0.02 0.00 -0.03 4 6 0.06 0.13 0.00 -0.07 0.00 -0.03 0.01 0.01 0.01 5 1 0.14 0.06 -0.31 -0.03 0.05 0.22 0.02 -0.02 -0.09 6 6 -0.10 0.14 0.07 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.14 0.53 -0.04 0.10 0.12 -0.02 -0.04 -0.04 0.03 8 6 0.06 -0.13 0.00 0.07 0.00 0.03 0.01 -0.01 0.01 9 1 0.14 -0.06 -0.31 0.03 0.05 -0.22 0.02 0.02 -0.09 10 6 -0.10 -0.14 0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 0.14 -0.53 -0.04 -0.10 0.12 0.02 -0.04 0.04 0.03 12 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 16 6 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.05 0.01 17 6 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 0.05 0.01 18 1 -0.05 -0.10 0.03 -0.01 -0.01 0.01 0.22 0.47 -0.17 19 1 -0.05 0.10 0.03 0.01 -0.01 -0.01 0.22 -0.47 -0.17 20 1 -0.05 0.00 -0.04 0.05 -0.02 0.03 -0.21 -0.36 0.10 21 1 -0.05 0.00 -0.04 -0.05 -0.02 -0.03 -0.21 0.36 0.10 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1239.3707 1303.5322 1317.9782 Red. masses -- 2.1098 1.6770 2.7523 Frc consts -- 1.9094 1.6789 2.8168 IR Inten -- 0.7531 1.3478 211.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.21 0.00 0.01 0.00 0.00 2 1 0.00 0.04 0.00 0.00 0.84 0.00 0.00 0.00 -0.03 3 1 0.00 -0.07 0.00 0.00 0.31 0.00 0.02 0.00 -0.02 4 6 0.01 0.00 0.01 0.00 0.06 0.01 -0.01 0.00 0.01 5 1 0.00 0.00 -0.02 -0.08 0.11 0.15 0.03 -0.02 -0.02 6 6 0.00 0.00 0.00 0.05 0.01 -0.04 0.01 0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.04 -0.15 0.03 -0.01 -0.01 0.00 8 6 -0.01 0.00 -0.01 0.00 0.06 -0.01 -0.01 0.00 0.01 9 1 0.00 0.00 0.02 0.08 0.11 -0.15 0.03 0.02 -0.02 10 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.01 0.00 0.00 11 1 0.01 -0.01 0.01 0.04 -0.15 -0.03 -0.01 0.01 0.00 12 6 0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 -0.16 13 6 -0.04 0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 0.04 14 6 0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 0.04 15 6 -0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 -0.16 16 6 0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.05 17 6 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 0.02 0.05 18 1 -0.23 -0.35 0.17 0.01 0.01 0.00 -0.24 -0.36 0.18 19 1 0.23 -0.35 -0.17 -0.01 0.01 0.00 -0.24 0.36 0.18 20 1 0.34 0.34 -0.11 -0.02 0.00 -0.01 -0.24 -0.34 0.16 21 1 -0.34 0.34 0.11 0.02 0.00 0.01 -0.24 0.34 0.16 22 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 0.02 23 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 0.02 43 44 45 A A A Frequencies -- 1326.2806 1384.7138 1389.9698 Red. masses -- 1.5938 3.1916 1.5408 Frc consts -- 1.6518 3.6056 1.7539 IR Inten -- 0.4609 18.3847 2.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.06 0.00 -0.11 0.00 0.00 0.00 2 1 0.00 0.04 0.00 0.07 0.00 -0.11 0.00 0.01 0.00 3 1 0.00 -0.04 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 4 6 -0.07 0.08 0.09 -0.12 -0.03 0.18 0.00 0.00 0.01 5 1 0.33 -0.09 -0.34 0.20 -0.25 -0.45 0.01 -0.01 -0.01 6 6 0.00 -0.07 -0.01 0.09 0.13 -0.07 0.00 0.00 0.00 7 1 0.27 0.36 -0.18 -0.05 -0.13 0.03 -0.01 -0.01 0.00 8 6 0.07 0.08 -0.09 -0.12 0.03 0.18 0.00 0.00 -0.01 9 1 -0.33 -0.09 0.34 0.20 0.25 -0.45 -0.01 -0.01 0.01 10 6 0.00 -0.07 0.01 0.09 -0.13 -0.07 0.00 0.00 0.00 11 1 -0.27 0.36 0.18 -0.05 0.13 0.03 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.05 -0.04 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.05 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 -0.04 -0.11 -0.01 0.07 0.07 -0.06 17 6 0.00 0.00 0.00 -0.04 0.11 -0.01 -0.07 0.07 0.06 18 1 0.01 0.01 0.00 0.00 -0.01 0.01 -0.16 -0.37 0.12 19 1 -0.01 0.01 0.00 0.00 0.01 0.01 0.16 -0.37 -0.12 20 1 -0.02 0.00 -0.01 0.18 0.17 -0.08 -0.19 -0.49 0.15 21 1 0.02 0.00 0.01 0.18 -0.17 -0.08 0.19 -0.49 -0.15 22 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.04 0.00 23 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.04 0.00 46 47 48 A A A Frequencies -- 1402.3952 1464.4170 1492.9772 Red. masses -- 2.2056 3.3631 1.6540 Frc consts -- 2.5557 4.2493 2.1721 IR Inten -- 0.0062 7.5328 14.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.02 0.00 -0.06 2 1 0.00 0.00 0.00 0.01 0.00 -0.11 0.23 0.00 0.58 3 1 0.00 -0.02 0.00 0.01 0.00 -0.04 -0.50 0.00 0.36 4 6 0.00 0.00 0.01 -0.11 0.03 0.09 0.01 -0.03 -0.02 5 1 0.00 -0.01 -0.01 0.29 -0.13 -0.27 -0.12 0.02 0.11 6 6 0.01 0.00 0.00 0.04 -0.10 -0.03 0.01 0.13 -0.01 7 1 -0.01 -0.02 0.00 0.19 0.13 -0.15 -0.14 -0.12 0.12 8 6 0.00 0.00 -0.01 -0.11 -0.03 0.09 0.01 0.03 -0.02 9 1 0.00 -0.01 0.01 0.29 0.13 -0.27 -0.12 -0.02 0.11 10 6 -0.01 0.00 0.00 0.04 0.10 -0.03 0.01 -0.13 -0.01 11 1 0.01 -0.02 0.00 0.19 -0.13 -0.15 -0.14 0.12 0.12 12 6 0.09 0.00 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 13 6 -0.12 -0.07 0.09 0.01 0.03 0.00 0.00 0.01 0.00 14 6 0.12 -0.07 -0.09 0.01 -0.03 0.00 0.00 -0.01 0.00 15 6 -0.09 0.00 0.06 -0.02 0.01 0.00 0.00 0.01 0.00 16 6 0.08 0.05 -0.08 0.06 0.26 -0.01 0.01 0.09 -0.01 17 6 -0.08 0.05 0.08 0.06 -0.26 -0.01 0.01 -0.09 -0.01 18 1 0.17 0.51 -0.14 0.00 0.02 0.00 -0.01 0.00 0.01 19 1 -0.17 0.51 0.14 0.00 -0.02 0.00 -0.01 0.00 0.01 20 1 -0.06 -0.34 0.10 -0.27 -0.22 0.14 -0.07 -0.07 0.06 21 1 0.06 -0.34 -0.10 -0.27 0.22 0.14 -0.07 0.07 0.06 22 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 23 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1508.2697 1510.2947 1672.2576 Red. masses -- 1.6883 3.1752 7.8814 Frc consts -- 2.2629 4.2673 12.9856 IR Inten -- 2.7350 15.2421 28.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 2 1 0.25 0.00 0.60 0.00 -0.33 0.00 0.01 0.00 0.03 3 1 -0.48 0.00 0.32 0.00 -0.08 0.00 -0.01 0.00 0.00 4 6 -0.01 0.05 0.01 -0.14 -0.04 0.12 0.01 0.00 0.00 5 1 0.13 0.00 -0.12 0.11 -0.18 -0.14 -0.01 0.00 -0.01 6 6 -0.02 -0.13 0.01 0.18 0.09 -0.14 0.00 -0.01 0.00 7 1 0.15 0.14 -0.11 -0.14 -0.50 0.10 0.01 0.00 0.00 8 6 -0.01 -0.05 0.01 0.14 -0.04 -0.12 0.01 0.00 0.00 9 1 0.13 0.00 -0.12 -0.11 -0.18 0.14 -0.01 0.00 -0.01 10 6 -0.02 0.13 0.01 -0.18 0.09 0.14 0.00 0.01 0.00 11 1 0.15 -0.14 -0.11 0.14 -0.50 -0.10 0.01 0.00 0.00 12 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.10 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.52 -0.04 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.52 -0.04 15 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 16 6 -0.01 -0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 17 6 -0.01 0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.11 0.26 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 0.11 0.26 20 1 0.05 0.05 -0.05 0.02 0.02 0.01 0.03 0.01 -0.02 21 1 0.05 -0.05 -0.05 -0.02 0.02 -0.01 0.03 -0.01 -0.02 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.02 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.02 52 53 54 A A A Frequencies -- 1740.9421 1741.1506 3021.4425 Red. masses -- 10.7909 9.8914 1.0729 Frc consts -- 19.2698 17.6677 5.7710 IR Inten -- 387.5424 71.9173 12.6035 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 -0.04 0.00 -0.07 2 1 0.00 -0.01 0.00 0.01 0.00 0.02 -0.13 0.00 0.02 3 1 0.00 0.02 0.00 -0.01 0.00 0.01 0.60 0.00 0.78 4 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.04 -0.01 0.02 -0.04 -0.01 -0.02 0.01 0.01 -0.01 6 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.04 -0.01 -0.02 -0.04 0.01 -0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.05 0.53 -0.04 -0.05 0.49 -0.03 0.00 0.00 0.00 13 6 0.00 -0.05 0.00 -0.01 -0.17 0.02 0.00 0.00 0.00 14 6 0.00 -0.05 0.00 -0.01 0.17 0.02 0.00 0.00 0.00 15 6 0.05 0.53 0.04 -0.05 -0.49 -0.03 0.00 0.00 0.00 16 6 -0.01 -0.06 0.01 0.02 0.07 0.00 0.00 0.00 0.00 17 6 0.01 -0.06 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 18 1 0.10 0.18 -0.08 0.16 0.20 -0.14 0.00 0.00 0.00 19 1 -0.10 0.18 0.08 0.16 -0.20 -0.14 0.00 0.00 0.00 20 1 0.10 0.18 -0.07 -0.11 -0.17 0.06 0.00 0.00 0.00 21 1 -0.10 0.18 0.07 -0.11 0.17 0.06 0.00 0.00 0.00 22 8 -0.03 -0.34 -0.02 0.03 0.30 0.02 0.00 0.00 0.00 23 8 0.03 -0.34 0.02 0.03 -0.30 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4711 3192.0957 3210.5720 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5245 6.6707 IR Inten -- 4.0018 3.0117 12.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.94 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 0.00 0.10 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 0.00 0.00 5 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.03 0.03 -0.04 0.04 0.03 14 6 0.00 0.00 0.00 0.04 0.03 -0.03 -0.04 -0.04 0.03 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 0.48 -0.37 -0.35 0.48 -0.38 -0.35 19 1 0.00 0.00 0.00 -0.48 -0.37 0.35 0.48 0.38 -0.35 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.04 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.04 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 -- 3214.0139 3216.1698 3226.2922 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6219 6.6237 6.6999 IR Inten -- 3.3302 1.2016 4.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 3 1 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 0.02 0.00 0.00 -0.02 0.00 5 1 0.00 -0.02 0.00 -0.05 -0.27 0.06 0.04 0.19 -0.04 6 6 0.00 0.00 0.00 0.03 -0.03 -0.03 -0.01 0.01 0.01 7 1 -0.02 0.02 0.01 -0.38 0.37 0.37 0.11 -0.11 -0.11 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 9 1 0.00 -0.02 0.00 0.05 -0.27 -0.06 0.04 -0.19 -0.04 10 6 0.00 0.00 0.00 -0.03 -0.03 0.03 -0.01 -0.01 0.01 11 1 0.02 0.02 -0.01 0.38 0.37 -0.37 0.11 0.11 -0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.03 -0.05 0.00 0.00 0.00 -0.02 0.03 0.04 17 6 -0.03 -0.03 0.05 0.00 0.00 0.00 -0.02 -0.03 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 20 1 -0.31 0.35 0.52 0.02 -0.02 -0.02 0.29 -0.32 -0.48 21 1 0.31 0.35 -0.53 -0.02 -0.02 0.02 0.29 0.32 -0.48 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 -- 3228.0487 3236.9750 3243.7674 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7052 6.7612 6.8412 IR Inten -- 3.9606 5.7699 5.8294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.02 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.01 -0.04 0.01 -0.01 -0.05 0.01 0.01 0.04 -0.01 5 1 0.08 0.45 -0.11 0.11 0.62 -0.15 -0.09 -0.47 0.11 6 6 -0.02 0.03 0.02 0.02 -0.01 -0.02 -0.03 0.03 0.03 7 1 0.26 -0.26 -0.25 -0.17 0.16 0.16 0.30 -0.29 -0.29 8 6 -0.01 0.04 0.01 0.01 -0.05 -0.01 0.01 -0.04 -0.01 9 1 0.08 -0.45 -0.11 -0.11 0.62 0.15 -0.09 0.47 0.11 10 6 -0.02 -0.03 0.02 -0.02 -0.01 0.02 -0.03 -0.03 0.03 11 1 0.26 0.26 -0.25 0.17 0.16 -0.16 0.30 0.29 -0.29 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 0.14 0.21 0.00 0.01 0.01 0.00 0.00 0.00 21 1 -0.12 -0.14 0.21 0.00 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.698672035.209273050.96807 X 0.99985 0.00002 -0.01723 Y -0.00002 1.00000 0.00000 Z 0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12396 0.88676 0.59153 1 imaginary frequencies ignored. Zero-point vibrational energy 475731.5 (Joules/Mol) 113.70257 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.28 140.80 174.53 226.36 257.76 (Kelvin) 367.85 400.15 599.53 641.24 644.91 683.56 684.50 810.22 848.08 902.95 1095.07 1111.50 1122.96 1144.39 1159.13 1165.27 1216.62 1228.07 1292.38 1319.42 1341.34 1392.76 1415.45 1415.83 1441.12 1475.12 1481.65 1550.90 1580.54 1589.34 1624.36 1635.91 1675.80 1783.18 1875.49 1896.27 1908.22 1992.29 1999.85 2017.73 2106.97 2148.06 2170.06 2172.97 2406.00 2504.82 2505.12 4347.18 4554.40 4592.71 4619.29 4624.24 4627.35 4641.91 4644.44 4657.28 4667.05 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145228 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.346 34.812 27.174 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.079 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158411D-66 -66.800215 -153.813178 Total V=0 0.350145D+17 16.544248 38.094538 Vib (Bot) 0.155256D-80 -80.808950 -186.069485 Vib (Bot) 1 0.259295D+01 0.413795 0.952797 Vib (Bot) 2 0.209806D+01 0.321818 0.741014 Vib (Bot) 3 0.168413D+01 0.226376 0.521250 Vib (Bot) 4 0.128604D+01 0.109255 0.251570 Vib (Bot) 5 0.112144D+01 0.049776 0.114614 Vib (Bot) 6 0.761306D+00 -0.118441 -0.272720 Vib (Bot) 7 0.691979D+00 -0.159907 -0.368200 Vib (Bot) 8 0.422446D+00 -0.374229 -0.861693 Vib (Bot) 9 0.386116D+00 -0.413282 -0.951617 Vib (Bot) 10 0.383130D+00 -0.416654 -0.959382 Vib (Bot) 11 0.353502D+00 -0.451608 -1.039866 Vib (Bot) 12 0.352817D+00 -0.452451 -1.041807 Vib (Bot) 13 0.275156D+00 -0.560421 -1.290418 Vib (Bot) 14 0.256068D+00 -0.591644 -1.362311 Vib (V=0) 0.343172D+03 2.535512 5.838232 Vib (V=0) 1 0.314072D+01 0.497029 1.144452 Vib (V=0) 2 0.265682D+01 0.424362 0.977129 Vib (V=0) 3 0.225679D+01 0.353491 0.813942 Vib (V=0) 4 0.187982D+01 0.274116 0.631176 Vib (V=0) 5 0.172785D+01 0.237507 0.546881 Vib (V=0) 6 0.141082D+01 0.149471 0.344169 Vib (V=0) 7 0.135372D+01 0.131528 0.302855 Vib (V=0) 8 0.115457D+01 0.062420 0.143727 Vib (V=0) 9 0.113173D+01 0.053744 0.123749 Vib (V=0) 10 0.112991D+01 0.053044 0.122139 Vib (V=0) 11 0.111234D+01 0.046239 0.106468 Vib (V=0) 12 0.111195D+01 0.046084 0.106113 Vib (V=0) 13 0.107071D+01 0.029672 0.068323 Vib (V=0) 14 0.106176D+01 0.026025 0.059925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113032D+07 6.053202 13.938012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003128 0.000002200 0.000002703 2 1 0.000001304 -0.000000189 0.000001203 3 1 0.000000475 0.000000446 -0.000000896 4 6 -0.000009964 -0.000000180 0.000000762 5 1 0.000005884 0.000000278 -0.000000825 6 6 -0.000004872 0.000008852 -0.000003827 7 1 0.000000268 0.000000084 -0.000001262 8 6 -0.000002762 -0.000007064 0.000001340 9 1 0.000000841 0.000000478 -0.000003021 10 6 -0.000014709 -0.000005595 -0.000006301 11 1 0.000000568 -0.000000012 -0.000001287 12 6 0.000004629 0.000003393 0.000000714 13 6 0.000000677 -0.000001953 -0.000000270 14 6 -0.000000188 -0.000000007 -0.000001022 15 6 -0.000006998 0.000000133 -0.000001341 16 6 0.000016783 -0.000009119 0.000004836 17 6 0.000002099 0.000008734 0.000001913 18 1 -0.000000501 -0.000000680 0.000000156 19 1 -0.000000262 0.000000470 0.000000437 20 1 0.000000773 -0.000000270 -0.000000784 21 1 0.000005162 -0.000000430 0.000003928 22 8 -0.000000882 0.000002083 0.000001810 23 8 -0.000001455 -0.000001652 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016783 RMS 0.000004273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013736 RMS 0.000002997 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02479 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03700 0.04164 Eigenvalues --- 0.04238 0.04670 0.04955 0.05046 0.05361 Eigenvalues --- 0.06541 0.06647 0.07104 0.08125 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14486 Eigenvalues --- 0.15472 0.15729 0.17592 0.20472 0.21770 Eigenvalues --- 0.22861 0.24839 0.26071 0.28555 0.30506 Eigenvalues --- 0.30614 0.31474 0.32593 0.33675 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36620 0.36630 Eigenvalues --- 0.36807 0.36838 0.36970 0.39305 0.43810 Eigenvalues --- 0.55823 0.80946 0.81117 Eigenvectors required to have negative eigenvalues: R12 R7 D82 D84 D8 1 0.57800 0.57789 -0.14331 0.14330 -0.14234 D17 D76 D62 R23 D5 1 0.14234 -0.11120 0.11120 -0.10951 -0.10492 Angle between quadratic step and forces= 65.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011437 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R2 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R3 2.85154 0.00000 0.00000 0.00000 0.00000 2.85154 R4 2.85156 0.00000 0.00000 -0.00002 -0.00002 2.85153 R5 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R6 2.65687 0.00000 0.00000 -0.00003 -0.00003 2.65684 R7 4.20671 -0.00001 0.00000 0.00025 0.00025 4.20696 R8 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R9 2.64421 -0.00001 0.00000 0.00000 0.00000 2.64421 R10 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R11 2.65689 -0.00001 0.00000 -0.00005 -0.00005 2.65684 R12 4.20684 -0.00001 0.00000 0.00012 0.00012 4.20696 R13 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R14 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R15 2.80127 0.00000 0.00000 -0.00001 -0.00001 2.80125 R16 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R17 2.53958 0.00000 0.00000 -0.00001 -0.00001 2.53957 R18 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R19 2.81739 0.00000 0.00000 -0.00001 -0.00001 2.81739 R20 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R21 2.80124 0.00000 0.00000 0.00001 0.00001 2.80125 R22 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R23 2.66703 0.00001 0.00000 -0.00002 -0.00002 2.66701 R24 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R25 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04818 A1 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A2 2.03130 0.00000 0.00000 0.00001 0.00001 2.03130 A3 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A4 1.88550 0.00000 0.00000 -0.00001 -0.00001 1.88550 A5 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A6 1.74405 0.00000 0.00000 0.00002 0.00002 1.74407 A7 2.15854 0.00000 0.00000 0.00003 0.00003 2.15857 A8 1.85760 0.00000 0.00000 0.00002 0.00002 1.85762 A9 1.59618 0.00001 0.00000 0.00000 0.00000 1.59618 A10 2.17520 0.00000 0.00000 -0.00002 -0.00002 2.17517 A11 1.78845 0.00000 0.00000 0.00008 0.00008 1.78852 A12 1.70838 -0.00001 0.00000 -0.00016 -0.00016 1.70822 A13 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A14 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A15 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A16 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A17 1.85758 0.00000 0.00000 0.00004 0.00004 1.85762 A18 1.59613 0.00001 0.00000 0.00005 0.00005 1.59618 A19 2.17517 0.00000 0.00000 0.00000 0.00000 2.17517 A20 1.78857 0.00000 0.00000 -0.00004 -0.00004 1.78853 A21 1.70840 -0.00001 0.00000 -0.00018 -0.00018 1.70822 A22 1.90088 0.00000 0.00000 0.00001 0.00001 1.90088 A23 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A24 2.18446 0.00000 0.00000 0.00000 0.00000 2.18447 A25 2.04591 0.00000 0.00000 -0.00001 -0.00001 2.04589 A26 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A27 2.13944 0.00000 0.00000 0.00001 0.00001 2.13945 A28 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A29 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A30 2.13801 0.00000 0.00000 -0.00001 -0.00001 2.13800 A31 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A32 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A33 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A34 2.04589 0.00000 0.00000 0.00001 0.00001 2.04589 A35 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A36 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A37 1.72679 0.00001 0.00000 0.00008 0.00008 1.72687 A38 1.77420 0.00000 0.00000 -0.00002 -0.00002 1.77418 A39 1.62987 0.00000 0.00000 -0.00009 -0.00009 1.62979 A40 2.10449 0.00000 0.00000 -0.00002 -0.00002 2.10447 A41 1.98026 0.00000 0.00000 0.00001 0.00001 1.98028 A42 2.09600 0.00000 0.00000 0.00002 0.00002 2.09602 A43 1.72692 0.00000 0.00000 -0.00005 -0.00005 1.72687 A44 1.77417 0.00000 0.00000 0.00001 0.00001 1.77418 A45 1.62994 0.00000 0.00000 -0.00016 -0.00016 1.62979 A46 2.10444 0.00000 0.00000 0.00003 0.00003 2.10447 A47 1.98024 0.00000 0.00000 0.00004 0.00004 1.98028 A48 2.09599 0.00000 0.00000 0.00002 0.00002 2.09602 D1 -0.86784 0.00000 0.00000 -0.00005 -0.00005 -0.86790 D2 2.70498 0.00000 0.00000 -0.00011 -0.00011 2.70487 D3 0.98308 0.00001 0.00000 0.00005 0.00005 0.98313 D4 1.24429 0.00000 0.00000 -0.00006 -0.00006 1.24423 D5 -1.46607 0.00000 0.00000 -0.00012 -0.00012 -1.46619 D6 3.09522 0.00001 0.00000 0.00004 0.00004 3.09525 D7 -3.07024 0.00000 0.00000 -0.00007 -0.00007 -3.07031 D8 0.50259 0.00000 0.00000 -0.00013 -0.00013 0.50246 D9 -1.21931 0.00001 0.00000 0.00003 0.00003 -1.21928 D10 0.86795 0.00000 0.00000 -0.00006 -0.00006 0.86789 D11 -2.70499 0.00000 0.00000 0.00012 0.00012 -2.70487 D12 -0.98309 0.00000 0.00000 -0.00005 -0.00005 -0.98313 D13 -1.24418 0.00000 0.00000 -0.00004 -0.00004 -1.24423 D14 1.46606 0.00000 0.00000 0.00014 0.00014 1.46619 D15 -3.09522 -0.00001 0.00000 -0.00003 -0.00003 -3.09525 D16 3.07034 0.00000 0.00000 -0.00004 -0.00004 3.07031 D17 -0.50260 0.00000 0.00000 0.00014 0.00014 -0.50246 D18 1.21931 -0.00001 0.00000 -0.00003 -0.00003 1.21928 D19 2.94062 0.00000 0.00000 0.00007 0.00007 2.94069 D20 -0.33369 0.00000 0.00000 0.00007 0.00007 -0.33362 D21 0.23550 0.00000 0.00000 -0.00001 -0.00001 0.23549 D22 -3.03881 0.00000 0.00000 -0.00001 -0.00001 -3.03882 D23 -1.70416 0.00000 0.00000 0.00003 0.00003 -1.70414 D24 1.30471 0.00000 0.00000 0.00003 0.00003 1.30474 D25 -1.49863 0.00000 0.00000 0.00003 0.00003 -1.49860 D26 0.66444 0.00000 0.00000 0.00003 0.00003 0.66447 D27 2.78799 0.00000 0.00000 0.00002 0.00002 2.78802 D28 0.68316 0.00000 0.00000 0.00008 0.00008 0.68324 D29 2.84623 0.00000 0.00000 0.00008 0.00008 2.84631 D30 -1.31340 0.00000 0.00000 0.00007 0.00007 -1.31333 D31 2.92038 0.00000 0.00000 0.00002 0.00002 2.92039 D32 -1.19974 0.00000 0.00000 0.00002 0.00002 -1.19972 D33 0.92381 0.00000 0.00000 0.00001 0.00001 0.92382 D34 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D35 -3.00840 0.00000 0.00000 0.00000 0.00000 -3.00840 D36 3.00838 0.00000 0.00000 0.00003 0.00003 3.00840 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 0.33373 0.00000 0.00000 -0.00011 -0.00011 0.33362 D39 -2.94061 0.00000 0.00000 -0.00008 -0.00008 -2.94069 D40 3.03874 0.00000 0.00000 0.00009 0.00009 3.03882 D41 -0.23560 0.00000 0.00000 0.00012 0.00012 -0.23549 D42 -1.30463 -0.00001 0.00000 -0.00011 -0.00011 -1.30474 D43 1.70422 0.00000 0.00000 -0.00008 -0.00008 1.70414 D44 1.49851 0.00000 0.00000 0.00008 0.00008 1.49860 D45 -0.66454 0.00000 0.00000 0.00006 0.00006 -0.66447 D46 -2.78810 0.00000 0.00000 0.00008 0.00008 -2.78802 D47 -0.68327 0.00000 0.00000 0.00003 0.00003 -0.68324 D48 -2.84632 0.00000 0.00000 0.00001 0.00001 -2.84631 D49 1.31330 0.00000 0.00000 0.00003 0.00003 1.31333 D50 -2.92051 0.00000 0.00000 0.00012 0.00012 -2.92039 D51 1.19962 0.00000 0.00000 0.00010 0.00010 1.19972 D52 -0.92394 0.00000 0.00000 0.00012 0.00012 -0.92382 D53 -0.11003 0.00000 0.00000 0.00004 0.00004 -0.10999 D54 3.06302 0.00000 0.00000 0.00006 0.00006 3.06307 D55 3.01493 0.00000 0.00000 0.00003 0.00003 3.01496 D56 -0.09520 0.00000 0.00000 0.00004 0.00004 -0.09516 D57 -1.79907 0.00000 0.00000 -0.00008 -0.00008 -1.79914 D58 0.10855 0.00000 0.00000 -0.00009 -0.00009 0.10846 D59 2.77938 0.00000 0.00000 0.00011 0.00011 2.77949 D60 1.35958 0.00000 0.00000 -0.00006 -0.00006 1.35952 D61 -3.01599 0.00000 0.00000 -0.00007 -0.00007 -3.01606 D62 -0.34515 0.00000 0.00000 0.00013 0.00013 -0.34502 D63 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D64 -3.10794 0.00000 0.00000 0.00001 0.00001 -3.10794 D65 3.10793 0.00000 0.00000 0.00000 0.00000 3.10794 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 0.11002 0.00000 0.00000 -0.00003 -0.00003 0.10999 D68 -3.01493 0.00000 0.00000 -0.00003 -0.00003 -3.01496 D69 -3.06305 0.00000 0.00000 -0.00002 -0.00002 -3.06307 D70 0.09519 0.00000 0.00000 -0.00002 -0.00002 0.09516 D71 1.79913 0.00000 0.00000 0.00001 0.00001 1.79914 D72 -0.10844 0.00000 0.00000 -0.00002 -0.00002 -0.10846 D73 -2.77945 0.00000 0.00000 -0.00005 -0.00005 -2.77949 D74 -1.35953 0.00000 0.00000 0.00001 0.00001 -1.35952 D75 3.01608 0.00000 0.00000 -0.00002 -0.00002 3.01606 D76 0.34507 0.00000 0.00000 -0.00005 -0.00005 0.34502 D77 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D78 -1.88200 0.00000 0.00000 0.00000 0.00000 -1.88200 D79 1.76125 0.00000 0.00000 -0.00022 -0.00022 1.76103 D80 1.88197 0.00000 0.00000 0.00003 0.00003 1.88200 D81 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D82 -2.64001 0.00000 0.00000 -0.00014 -0.00014 -2.64015 D83 -1.76109 0.00000 0.00000 0.00006 0.00006 -1.76103 D84 2.64005 0.00000 0.00000 0.00010 0.00010 2.64015 D85 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-6.199340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.509 -DE/DX = 0.0 ! ! R4 R(1,8) 1.509 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.406 -DE/DX = 0.0 ! ! R7 R(4,16) 2.2261 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(8,10) 1.406 -DE/DX = 0.0 ! ! R12 R(8,17) 2.2262 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0849 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4909 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4824 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2279 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3439 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0872 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4909 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0872 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4824 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2279 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4113 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0838 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5403 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.3848 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.3848 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0314 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.0317 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.9269 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.6751 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4327 -DE/DX = 0.0 ! ! A9 A(1,4,16) 91.4546 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.6298 -DE/DX = 0.0 ! ! A11 A(5,4,16) 102.4705 -DE/DX = 0.0 ! ! A12 A(6,4,16) 97.883 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1608 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.9121 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4474 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.6747 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4317 -DE/DX = 0.0 ! ! A18 A(1,8,17) 91.4516 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.6282 -DE/DX = 0.0 ! ! A20 A(9,8,17) 102.4775 -DE/DX = 0.0 ! ! A21 A(10,8,17) 97.8844 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.9121 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4473 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1606 -DE/DX = 0.0 ! ! A25 A(13,12,17) 117.2217 -DE/DX = 0.0 ! ! A26 A(13,12,23) 120.19 -DE/DX = 0.0 ! ! A27 A(17,12,23) 122.581 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.8975 -DE/DX = 0.0 ! ! A29 A(12,13,18) 115.578 -DE/DX = 0.0 ! ! A30 A(14,13,18) 122.4987 -DE/DX = 0.0 ! ! A31 A(13,14,15) 121.8974 -DE/DX = 0.0 ! ! A32 A(13,14,19) 122.4986 -DE/DX = 0.0 ! ! A33 A(15,14,19) 115.5782 -DE/DX = 0.0 ! ! A34 A(14,15,16) 117.2207 -DE/DX = 0.0 ! ! A35 A(14,15,22) 120.1905 -DE/DX = 0.0 ! ! A36 A(16,15,22) 122.5816 -DE/DX = 0.0 ! ! A37 A(4,16,15) 98.9378 -DE/DX = 0.0 ! ! A38 A(4,16,17) 101.6541 -DE/DX = 0.0 ! ! A39 A(4,16,20) 93.3848 -DE/DX = 0.0 ! ! A40 A(15,16,17) 120.5786 -DE/DX = 0.0 ! ! A41 A(15,16,20) 113.4607 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.0918 -DE/DX = 0.0 ! ! A43 A(8,17,12) 98.9454 -DE/DX = 0.0 ! ! A44 A(8,17,16) 101.6526 -DE/DX = 0.0 ! ! A45 A(8,17,21) 93.3888 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.5754 -DE/DX = 0.0 ! ! A47 A(12,17,21) 113.4595 -DE/DX = 0.0 ! ! A48 A(16,17,21) 120.0915 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -49.7239 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.984 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) 56.3265 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.2925 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.9997 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 177.3428 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -175.9116 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.7962 -DE/DX = 0.0 ! ! D9 D(8,1,4,16) -69.8613 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 49.73 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.9846 -DE/DX = 0.0 ! ! D12 D(2,1,8,17) -56.3267 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -71.2865 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.9988 -DE/DX = 0.0 ! ! D15 D(3,1,8,17) -177.3432 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 175.9178 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.7969 -DE/DX = 0.0 ! ! D18 D(4,1,8,17) 69.861 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 168.485 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.119 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.4929 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -174.1111 -DE/DX = 0.0 ! ! D23 D(16,4,6,7) -97.6414 -DE/DX = 0.0 ! ! D24 D(16,4,6,10) 74.7546 -DE/DX = 0.0 ! ! D25 D(1,4,16,15) -85.865 -DE/DX = 0.0 ! ! D26 D(1,4,16,17) 38.0698 -DE/DX = 0.0 ! ! D27 D(1,4,16,20) 159.7403 -DE/DX = 0.0 ! ! D28 D(5,4,16,15) 39.1422 -DE/DX = 0.0 ! ! D29 D(5,4,16,17) 163.077 -DE/DX = 0.0 ! ! D30 D(5,4,16,20) -75.2525 -DE/DX = 0.0 ! ! D31 D(6,4,16,15) 167.3252 -DE/DX = 0.0 ! ! D32 D(6,4,16,17) -68.74 -DE/DX = 0.0 ! ! D33 D(6,4,16,20) 52.9306 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0015 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.3686 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.3674 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0003 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.1212 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -168.4846 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 174.1068 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.499 -DE/DX = 0.0 ! ! D42 D(17,8,10,6) -74.7495 -DE/DX = 0.0 ! ! D43 D(17,8,10,11) 97.6447 -DE/DX = 0.0 ! ! D44 D(1,8,17,12) 85.8586 -DE/DX = 0.0 ! ! D45 D(1,8,17,16) -38.0751 -DE/DX = 0.0 ! ! D46 D(1,8,17,21) -159.7462 -DE/DX = 0.0 ! ! D47 D(9,8,17,12) -39.1487 -DE/DX = 0.0 ! ! D48 D(9,8,17,16) -163.0823 -DE/DX = 0.0 ! ! D49 D(9,8,17,21) 75.2466 -DE/DX = 0.0 ! ! D50 D(10,8,17,12) -167.333 -DE/DX = 0.0 ! ! D51 D(10,8,17,16) 68.7333 -DE/DX = 0.0 ! ! D52 D(10,8,17,21) -52.9377 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) -6.3043 -DE/DX = 0.0 ! ! D54 D(17,12,13,18) 175.498 -DE/DX = 0.0 ! ! D55 D(23,12,13,14) 172.7429 -DE/DX = 0.0 ! ! D56 D(23,12,13,18) -5.4548 -DE/DX = 0.0 ! ! D57 D(13,12,17,8) -103.0789 -DE/DX = 0.0 ! ! D58 D(13,12,17,16) 6.2192 -DE/DX = 0.0 ! ! D59 D(13,12,17,21) 159.2468 -DE/DX = 0.0 ! ! D60 D(23,12,17,8) 77.8984 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -172.8035 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -19.7759 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) -0.0011 -DE/DX = 0.0 ! ! D64 D(12,13,14,19) -178.0721 -DE/DX = 0.0 ! ! D65 D(18,13,14,15) 178.0714 -DE/DX = 0.0 ! ! D66 D(18,13,14,19) 0.0003 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 6.3037 -DE/DX = 0.0 ! ! D68 D(13,14,15,22) -172.7426 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) -175.4998 -DE/DX = 0.0 ! ! D70 D(19,14,15,22) 5.4538 -DE/DX = 0.0 ! ! D71 D(14,15,16,4) 103.0828 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) -6.2132 -DE/DX = 0.0 ! ! D73 D(14,15,16,20) -159.2507 -DE/DX = 0.0 ! ! D74 D(22,15,16,4) -77.8955 -DE/DX = 0.0 ! ! D75 D(22,15,16,17) 172.8086 -DE/DX = 0.0 ! ! D76 D(22,15,16,20) 19.7711 -DE/DX = 0.0 ! ! D77 D(4,16,17,8) 0.0027 -DE/DX = 0.0 ! ! D78 D(4,16,17,12) -107.8305 -DE/DX = 0.0 ! ! D79 D(4,16,17,21) 100.9125 -DE/DX = 0.0 ! ! D80 D(15,16,17,8) 107.8289 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) -0.0043 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -151.2614 -DE/DX = 0.0 ! ! D83 D(20,16,17,8) -100.9032 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 151.2636 -DE/DX = 0.0 ! ! 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ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 15 minutes 19.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 09:48:04 2016.