Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9480. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\endo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -0.65043 0.77066 1.42935 C -1.06056 1.36514 0.23118 C -0.90808 -1.33756 0.31713 C -0.58471 -0.61958 1.48441 H -0.2496 1.37862 2.23585 H -0.93908 2.4348 0.0829 H -0.73444 -2.41372 0.28983 H -0.14393 -1.12686 2.33624 C -2.05173 -0.84264 -0.5415 H -2.99756 -1.22701 -0.10408 H -2.00054 -1.27544 -1.55732 C -2.1145 0.69739 -0.61526 H -3.10915 1.04034 -0.25764 H -2.0493 1.03619 -1.6661 C 2.40104 0.04761 0.34273 C 0.62814 0.6641 -0.99227 C 0.6261 -0.74887 -0.90306 H 2.21102 0.10415 1.42262 H 0.29937 1.32454 -1.76941 H 0.38097 -1.47186 -1.66337 H 3.45319 0.05056 0.03199 O 1.78093 -1.15142 -0.185 O 1.74 1.17244 -0.30222 Add virtual bond connecting atoms C16 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C3 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5077 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5133 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.0467 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.085 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1107 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1054 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5431 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1112 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.106 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4494 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4554 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4158 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0716 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4039 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0774 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4182 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1521 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4013 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7768 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1563 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.8379 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.6525 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.9436 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 98.7413 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 94.7746 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.172 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 118.4995 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 100.1029 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.3979 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.6026 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 97.7096 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.7323 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 121.1215 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3802 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.874 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 111.0003 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.5983 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.4177 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2421 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4089 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.752 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 107.9592 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 110.8867 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2107 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4102 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3074 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3869 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.0672 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.5093 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0234 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.9392 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4806 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 106.3721 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 88.3616 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 102.6618 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.3279 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.3635 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 112.1053 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.0081 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 93.2766 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 103.1135 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 128.7233 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.301 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 110.6143 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.3329 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.319 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -167.9438 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.6315 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -63.7789 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 2.751 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -153.6736 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 106.916 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.3801 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 171.3905 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.2783 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.7321 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.1967 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 87.5349 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -157.5847 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 169.421 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -69.8474 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 45.033 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 67.2852 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -171.9832 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -57.1028 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) 57.6254 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.5188 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.221 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,17) 179.6068 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -47.5375 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 64.7603 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,17) -63.1988 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) 69.6569 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,23) -178.0453 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.6926 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 1.6049 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -38.7622 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 151.15 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 65.8215 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,8) -104.2662 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -83.0712 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 161.9044 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 37.546 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 67.5935 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -47.4309 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -171.7893 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 170.9712 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 55.9468 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -68.4116 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -56.4717 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,20) 170.4935 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) 58.4425 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -178.3218 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,20) 48.6434 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,22) -63.4076 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 64.406 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,20) -68.6288 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,22) 179.3202 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -2.4798 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -122.4933 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 122.1693 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) 117.3489 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -2.6645 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.002 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) -127.1632 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 112.8234 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -2.5141 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 105.7649 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -126.8655 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -11.1415 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -107.3875 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 125.6705 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 9.8898 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,3) -0.7724 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 109.9415 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,22) -112.2836 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.4032 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 7.3106 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 145.0855 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.4342 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -139.8519 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -2.077 calculate D2E/DX2 analytically ! ! D77 D(2,16,23,15) 107.7023 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -4.9524 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -158.8797 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -107.1394 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 8.2828 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 154.2145 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 -0.650429 0.770661 1.429347 2 6 0 -1.060556 1.365143 0.231184 3 6 0 -0.908077 -1.337562 0.317130 4 6 0 -0.584712 -0.619576 1.484409 5 1 0 -0.249598 1.378621 2.235847 6 1 0 -0.939078 2.434798 0.082904 7 1 0 -0.734444 -2.413717 0.289830 8 1 0 -0.143926 -1.126861 2.336243 9 6 0 -2.051730 -0.842640 -0.541495 10 1 0 -2.997559 -1.227009 -0.104081 11 1 0 -2.000543 -1.275436 -1.557323 12 6 0 -2.114505 0.697391 -0.615263 13 1 0 -3.109150 1.040342 -0.257644 14 1 0 -2.049299 1.036189 -1.666097 15 6 0 2.401039 0.047614 0.342732 16 6 0 0.628142 0.664096 -0.992267 17 6 0 0.626095 -0.748868 -0.903062 18 1 0 2.211022 0.104149 1.422617 19 1 0 0.299368 1.324538 -1.769411 20 1 0 0.380972 -1.471856 -1.663371 21 1 0 3.453191 0.050555 0.031990 22 8 0 1.780930 -1.151423 -0.185004 23 8 0 1.740000 1.172439 -0.302221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399002 0.000000 3 C 2.397501 2.708367 0.000000 4 C 1.392878 2.395018 1.408052 0.000000 5 H 1.086611 2.162524 3.390091 2.160961 0.000000 6 H 2.159995 1.086695 3.779752 3.379200 2.495207 7 H 3.383167 3.793359 1.090414 2.160644 4.289975 8 H 2.163237 3.388446 2.169133 1.085012 2.509718 9 C 2.906992 2.540426 1.513317 2.511212 3.986892 10 H 3.442544 3.253250 2.134379 2.951966 4.451501 11 H 3.863874 3.324905 2.170464 3.418605 4.949542 12 C 2.515813 1.507705 2.542805 2.912609 3.474303 13 H 2.993990 2.131006 3.290823 3.487530 3.809064 14 H 3.407215 2.164601 3.297009 3.848670 4.310609 15 C 3.318883 3.705532 3.587425 3.265467 3.518713 16 C 2.740495 2.200000 2.842732 3.041834 3.420774 17 C 3.062452 2.932635 2.046732 2.680072 3.891760 18 H 2.938058 3.703085 3.609627 2.888551 2.887953 19 H 3.382447 2.419385 3.591428 3.892110 4.043066 20 H 3.956965 3.703499 2.366868 3.401095 4.871010 21 H 4.394412 4.705500 4.585720 4.343185 4.509034 22 O 3.494573 3.818424 2.741814 2.943818 4.047800 23 O 2.978910 2.857406 3.700812 3.436226 3.231532 6 7 8 9 10 6 H 0.000000 7 H 4.857241 0.000000 8 H 4.288965 2.488477 0.000000 9 C 3.517026 2.212380 3.464372 0.000000 10 H 4.204895 2.585562 3.756119 1.110704 0.000000 11 H 4.193196 2.512104 4.316128 1.105368 1.763037 12 C 2.210803 3.521754 3.990296 1.543074 2.178166 13 H 2.601863 4.227231 4.496395 2.178148 2.275283 14 H 2.499540 4.178079 4.932338 2.189688 2.908807 15 C 4.113701 3.986503 3.439524 4.626182 5.564995 16 C 2.597606 3.601853 3.857797 3.107276 4.184598 17 C 3.682068 2.458817 3.350956 2.703751 3.741371 18 H 4.141242 4.037156 2.809961 4.788027 5.588569 19 H 2.489477 4.391331 4.802318 3.425215 4.489259 20 H 4.478164 2.438493 4.048636 2.751828 3.729049 21 H 4.997923 4.865738 4.431156 5.606321 6.577451 22 O 4.509013 2.854113 3.172122 3.861569 4.779772 23 O 2.986525 4.397034 3.974601 4.300583 5.314233 11 12 13 14 15 11 H 0.000000 12 C 2.189180 0.000000 13 H 2.877673 1.111227 0.000000 14 H 2.314696 1.106024 1.762680 0.000000 15 C 4.973389 4.661556 5.630998 4.981785 0.000000 16 C 3.315276 2.768637 3.827347 2.785891 2.303353 17 C 2.757636 3.112135 4.191646 3.305508 2.310154 18 H 5.340466 4.818202 5.657205 5.344080 1.097932 19 H 3.477706 2.748118 3.739546 2.368556 3.241713 20 H 2.391953 3.468655 4.524175 3.492351 3.227059 21 H 5.833299 5.642391 6.642882 5.842292 1.097084 22 O 4.024696 4.333319 5.359290 4.652949 1.449390 23 O 4.643171 3.896264 4.851154 4.029579 1.455393 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 H 2.941210 2.940819 0.000000 19 H 1.071554 2.270754 3.915714 0.000000 20 H 2.252502 1.077435 3.918698 2.799593 0.000000 21 H 3.066991 3.083159 1.865395 3.848984 3.824985 22 O 2.297108 1.418204 2.084679 3.291771 2.061099 23 O 1.403853 2.300699 2.082828 2.061844 3.269860 21 22 23 21 H 0.000000 22 O 2.070820 0.000000 23 O 2.074932 2.327176 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650429 -0.770661 1.429347 2 6 0 1.060556 -1.365143 0.231184 3 6 0 0.908077 1.337562 0.317130 4 6 0 0.584712 0.619576 1.484409 5 1 0 0.249598 -1.378621 2.235847 6 1 0 0.939078 -2.434798 0.082904 7 1 0 0.734444 2.413717 0.289830 8 1 0 0.143926 1.126861 2.336243 9 6 0 2.051730 0.842640 -0.541495 10 1 0 2.997559 1.227009 -0.104081 11 1 0 2.000543 1.275436 -1.557323 12 6 0 2.114505 -0.697391 -0.615263 13 1 0 3.109150 -1.040342 -0.257644 14 1 0 2.049299 -1.036189 -1.666097 15 6 0 -2.401039 -0.047614 0.342732 16 6 0 -0.628142 -0.664096 -0.992267 17 6 0 -0.626095 0.748868 -0.903062 18 1 0 -2.211022 -0.104149 1.422617 19 1 0 -0.299368 -1.324538 -1.769411 20 1 0 -0.380972 1.471856 -1.663371 21 1 0 -3.453191 -0.050555 0.031990 22 8 0 -1.780930 1.151423 -0.185004 23 8 0 -1.740000 -1.172439 -0.302221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510475 1.0755660 0.9912360 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.7069941936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489597397 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-02 3.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.18D-07 7.59D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-10 2.83D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.55D-13 7.00D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.39D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16652 -19.16169 -10.28632 -10.24506 -10.24449 Alpha occ. eigenvalues -- -10.18969 -10.18688 -10.18622 -10.18570 -10.17067 Alpha occ. eigenvalues -- -10.16786 -1.08253 -0.99392 -0.83650 -0.75725 Alpha occ. eigenvalues -- -0.73814 -0.73171 -0.63771 -0.60812 -0.60311 Alpha occ. eigenvalues -- -0.58935 -0.52678 -0.50095 -0.49142 -0.47426 Alpha occ. eigenvalues -- -0.45566 -0.44304 -0.42515 -0.40863 -0.39696 Alpha occ. eigenvalues -- -0.39354 -0.38406 -0.36204 -0.35320 -0.34276 Alpha occ. eigenvalues -- -0.33162 -0.32134 -0.31947 -0.27390 -0.20379 Alpha occ. eigenvalues -- -0.18479 Alpha virt. eigenvalues -- 0.00199 0.02244 0.07944 0.10169 0.10805 Alpha virt. eigenvalues -- 0.11529 0.13089 0.13521 0.14356 0.14633 Alpha virt. eigenvalues -- 0.16658 0.17071 0.17701 0.18605 0.19439 Alpha virt. eigenvalues -- 0.19989 0.20316 0.24157 0.24294 0.24725 Alpha virt. eigenvalues -- 0.30375 0.31268 0.32398 0.35369 0.43329 Alpha virt. eigenvalues -- 0.46723 0.47254 0.49701 0.50719 0.52471 Alpha virt. eigenvalues -- 0.53433 0.53861 0.56552 0.57128 0.57652 Alpha virt. eigenvalues -- 0.58441 0.60168 0.63451 0.65278 0.65661 Alpha virt. eigenvalues -- 0.68705 0.70237 0.72774 0.73969 0.77087 Alpha virt. eigenvalues -- 0.77765 0.79988 0.81395 0.83787 0.83976 Alpha virt. eigenvalues -- 0.84772 0.84987 0.86210 0.86559 0.87902 Alpha virt. eigenvalues -- 0.88391 0.89072 0.89343 0.90564 0.93757 Alpha virt. eigenvalues -- 0.94646 0.95462 0.96006 0.99002 1.02770 Alpha virt. eigenvalues -- 1.05855 1.08830 1.12122 1.13814 1.15233 Alpha virt. eigenvalues -- 1.18637 1.21972 1.23619 1.24787 1.27946 Alpha virt. eigenvalues -- 1.33706 1.37432 1.43440 1.44651 1.46844 Alpha virt. eigenvalues -- 1.48249 1.49689 1.54261 1.57985 1.62800 Alpha virt. eigenvalues -- 1.65330 1.66210 1.70481 1.72873 1.75075 Alpha virt. eigenvalues -- 1.76607 1.78726 1.85352 1.85842 1.88237 Alpha virt. eigenvalues -- 1.91116 1.93749 1.96999 1.98315 1.99720 Alpha virt. eigenvalues -- 2.01102 2.01469 2.03555 2.06136 2.09531 Alpha virt. eigenvalues -- 2.12278 2.14398 2.17504 2.19124 2.24574 Alpha virt. eigenvalues -- 2.25078 2.28316 2.29764 2.31973 2.32955 Alpha virt. eigenvalues -- 2.37427 2.40515 2.40896 2.44379 2.45383 Alpha virt. eigenvalues -- 2.45852 2.52265 2.54538 2.58929 2.62023 Alpha virt. eigenvalues -- 2.65503 2.68542 2.68784 2.70234 2.73330 Alpha virt. eigenvalues -- 2.75126 2.82669 2.84116 2.87179 2.93399 Alpha virt. eigenvalues -- 3.11484 3.12082 4.01138 4.11345 4.14672 Alpha virt. eigenvalues -- 4.25095 4.28697 4.38682 4.41306 4.46697 Alpha virt. eigenvalues -- 4.52377 4.64607 4.89149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862526 0.514575 -0.039033 0.568666 0.368553 -0.037049 2 C 0.514575 5.031313 -0.022609 -0.042638 -0.050893 0.362365 3 C -0.039033 -0.022609 5.045781 0.497248 0.005910 0.000189 4 C 0.568666 -0.042638 0.497248 4.910452 -0.051849 0.006868 5 H 0.368553 -0.050893 0.005910 -0.051849 0.614437 -0.007198 6 H -0.037049 0.362365 0.000189 0.006868 -0.007198 0.606905 7 H 0.006872 0.000379 0.361387 -0.036667 -0.000131 -0.000005 8 H -0.049876 0.005871 -0.050127 0.369301 -0.007318 -0.000142 9 C -0.028472 -0.040792 0.357717 -0.024859 -0.000188 0.005562 10 H 0.002609 0.001641 -0.031399 -0.006237 0.000005 -0.000130 11 H 0.000700 0.002334 -0.039179 0.004391 0.000016 -0.000171 12 C -0.025930 0.371131 -0.037461 -0.030046 0.005096 -0.050681 13 H -0.005989 -0.035029 0.002525 0.002312 0.000007 -0.000888 14 H 0.004037 -0.038828 0.001650 0.000784 -0.000179 -0.001449 15 C -0.000775 0.000539 0.000306 -0.000183 -0.000177 -0.000090 16 C -0.014834 0.170801 -0.016249 -0.039140 0.001070 -0.013230 17 C -0.030819 -0.011519 0.190766 -0.026959 0.000499 0.001296 18 H -0.000157 0.001273 0.001749 -0.000970 0.001050 -0.000011 19 H -0.000010 -0.031969 0.002388 0.001467 -0.000170 0.000035 20 H 0.001126 0.002173 -0.038518 0.001145 0.000013 -0.000052 21 H 0.000392 -0.000135 -0.000156 0.000533 -0.000010 0.000002 22 O 0.001769 0.000088 -0.037144 0.003724 -0.000042 -0.000015 23 O 0.002858 -0.030349 -0.000507 0.003886 -0.000246 0.001491 7 8 9 10 11 12 1 C 0.006872 -0.049876 -0.028472 0.002609 0.000700 -0.025930 2 C 0.000379 0.005871 -0.040792 0.001641 0.002334 0.371131 3 C 0.361387 -0.050127 0.357717 -0.031399 -0.039179 -0.037461 4 C -0.036667 0.369301 -0.024859 -0.006237 0.004391 -0.030046 5 H -0.000131 -0.007318 -0.000188 0.000005 0.000016 0.005096 6 H -0.000005 -0.000142 0.005562 -0.000130 -0.000171 -0.050681 7 H 0.607335 -0.007111 -0.048598 -0.001326 -0.001154 0.005464 8 H -0.007111 0.610852 0.004959 -0.000001 -0.000173 -0.000108 9 C -0.048598 0.004959 5.097043 0.361893 0.358663 0.336061 10 H -0.001326 -0.000001 0.361893 0.608112 -0.041737 -0.034518 11 H -0.001154 -0.000173 0.358663 -0.041737 0.626649 -0.031287 12 C 0.005464 -0.000108 0.336061 -0.034518 -0.031287 5.071693 13 H -0.000107 0.000006 -0.036892 -0.010974 0.004932 0.364059 14 H -0.000185 0.000015 -0.030334 0.004961 -0.012213 0.359794 15 C -0.000163 -0.000249 -0.000051 0.000002 -0.000010 -0.000031 16 C 0.002087 0.000427 -0.014233 0.000424 0.000932 -0.019941 17 C -0.018022 0.000747 -0.032312 0.003285 -0.005974 -0.011634 18 H 0.000003 0.001093 -0.000063 0.000002 -0.000003 -0.000024 19 H -0.000078 0.000012 0.000447 0.000021 -0.000560 -0.002157 20 H -0.000823 -0.000157 -0.001879 -0.000331 0.008060 -0.000002 21 H 0.000001 -0.000002 0.000007 0.000000 0.000000 0.000003 22 O 0.001861 0.000186 0.001209 -0.000045 0.000169 0.000187 23 O -0.000026 -0.000037 0.000312 -0.000001 -0.000004 0.000606 13 14 15 16 17 18 1 C -0.005989 0.004037 -0.000775 -0.014834 -0.030819 -0.000157 2 C -0.035029 -0.038828 0.000539 0.170801 -0.011519 0.001273 3 C 0.002525 0.001650 0.000306 -0.016249 0.190766 0.001749 4 C 0.002312 0.000784 -0.000183 -0.039140 -0.026959 -0.000970 5 H 0.000007 -0.000179 -0.000177 0.001070 0.000499 0.001050 6 H -0.000888 -0.001449 -0.000090 -0.013230 0.001296 -0.000011 7 H -0.000107 -0.000185 -0.000163 0.002087 -0.018022 0.000003 8 H 0.000006 0.000015 -0.000249 0.000427 0.000747 0.001093 9 C -0.036892 -0.030334 -0.000051 -0.014233 -0.032312 -0.000063 10 H -0.010974 0.004961 0.000002 0.000424 0.003285 0.000002 11 H 0.004932 -0.012213 -0.000010 0.000932 -0.005974 -0.000003 12 C 0.364059 0.359794 -0.000031 -0.019941 -0.011634 -0.000024 13 H 0.613419 -0.043594 0.000001 0.002734 0.000459 0.000002 14 H -0.043594 0.628133 -0.000010 -0.007045 0.000836 -0.000003 15 C 0.000001 -0.000010 4.671802 -0.053144 -0.054286 0.361394 16 C 0.002734 -0.007045 -0.053144 4.923712 0.449178 0.003780 17 C 0.000459 0.000836 -0.054286 0.449178 4.940557 0.003014 18 H 0.000002 -0.000003 0.361394 0.003780 0.003014 0.625375 19 H -0.000346 0.007985 0.005607 0.365786 -0.040699 -0.000330 20 H 0.000027 -0.000571 0.005409 -0.039293 0.365357 -0.000387 21 H 0.000000 0.000000 0.355714 0.003821 0.004454 -0.059013 22 O 0.000000 -0.000006 0.253541 -0.036065 0.226694 -0.044879 23 O -0.000036 0.000173 0.247062 0.232412 -0.036470 -0.044664 19 20 21 22 23 1 C -0.000010 0.001126 0.000392 0.001769 0.002858 2 C -0.031969 0.002173 -0.000135 0.000088 -0.030349 3 C 0.002388 -0.038518 -0.000156 -0.037144 -0.000507 4 C 0.001467 0.001145 0.000533 0.003724 0.003886 5 H -0.000170 0.000013 -0.000010 -0.000042 -0.000246 6 H 0.000035 -0.000052 0.000002 -0.000015 0.001491 7 H -0.000078 -0.000823 0.000001 0.001861 -0.000026 8 H 0.000012 -0.000157 -0.000002 0.000186 -0.000037 9 C 0.000447 -0.001879 0.000007 0.001209 0.000312 10 H 0.000021 -0.000331 0.000000 -0.000045 -0.000001 11 H -0.000560 0.008060 0.000000 0.000169 -0.000004 12 C -0.002157 -0.000002 0.000003 0.000187 0.000606 13 H -0.000346 0.000027 0.000000 0.000000 -0.000036 14 H 0.007985 -0.000571 0.000000 -0.000006 0.000173 15 C 0.005607 0.005409 0.355714 0.253541 0.247062 16 C 0.365786 -0.039293 0.003821 -0.036065 0.232412 17 C -0.040699 0.365357 0.004454 0.226694 -0.036470 18 H -0.000330 -0.000387 -0.059013 -0.044879 -0.044664 19 H 0.563256 -0.001817 0.000057 0.002005 -0.035009 20 H -0.001817 0.571123 0.000103 -0.035198 0.002024 21 H 0.000057 0.000103 0.617541 -0.037393 -0.036348 22 O 0.002005 -0.035198 -0.037393 8.239007 -0.041120 23 O -0.035009 0.002024 -0.036348 -0.041120 8.223917 Mulliken charges: 1 1 C -0.101739 2 C -0.159722 3 C -0.155234 4 C -0.111229 5 H 0.121744 6 H 0.126396 7 H 0.129006 8 H 0.121833 9 C -0.265199 10 H 0.143743 11 H 0.125618 12 C -0.270275 13 H 0.143373 14 H 0.126048 15 C 0.207792 16 C 0.096009 17 C 0.081552 18 H 0.151769 19 H 0.164077 20 H 0.162467 21 H 0.150428 22 O -0.498535 23 O -0.489922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020005 2 C -0.033326 3 C -0.026228 4 C 0.010603 9 C 0.004162 12 C -0.000854 15 C 0.509989 16 C 0.260086 17 C 0.244019 22 O -0.498535 23 O -0.489922 APT charges: 1 1 C -0.490306 2 C -0.479758 3 C -0.491998 4 C -0.508046 5 H 0.496843 6 H 0.469528 7 H 0.467767 8 H 0.493603 9 C -0.943590 10 H 0.552286 11 H 0.412174 12 C -0.948958 13 H 0.558977 14 H 0.405214 15 C -0.523064 16 C -0.356208 17 C -0.366027 18 H 0.300314 19 H 0.483195 20 H 0.492690 21 H 0.639076 22 O -0.343491 23 O -0.320222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006537 2 C -0.010230 3 C -0.024231 4 C -0.014443 9 C 0.020870 12 C 0.015234 15 C 0.416326 16 C 0.126987 17 C 0.126663 22 O -0.343491 23 O -0.320222 Electronic spatial extent (au): = 1415.6907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4170 Y= 0.0036 Z= -0.6282 Tot= 0.7540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7862 YY= -66.3753 ZZ= -62.5276 XY= 0.2479 XZ= -3.6071 YZ= -0.2642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2232 YY= -1.8122 ZZ= 2.0354 XY= 0.2479 XZ= -3.6071 YZ= -0.2642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.6734 YYY= 0.2670 ZZZ= -3.3636 XYY= 4.3610 XXY= -0.8524 XXZ= 2.4668 XZZ= -9.7460 YZZ= -0.4249 YYZ= -2.4703 XYZ= 0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -953.5797 YYYY= -454.8927 ZZZZ= -374.4936 XXXY= 3.3290 XXXZ= -9.9641 YYYX= -0.8506 YYYZ= -0.3145 ZZZX= -9.0200 ZZZY= 0.5201 XXYY= -267.0334 XXZZ= -240.5549 YYZZ= -133.0775 XXYZ= -0.2820 YYXZ= -1.8899 ZZXY= -0.1712 N-N= 6.577069941936D+02 E-N=-2.480437745297D+03 KE= 4.957242866211D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 163.106 -2.498 171.196 19.793 1.973 165.817 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 -0.004342603 -0.008526537 0.009656529 2 6 0.018438433 -0.007062254 -0.019216760 3 6 0.017536765 0.005399272 -0.019674940 4 6 -0.007247378 0.007156811 0.009400004 5 1 0.001640891 -0.000084299 0.000198817 6 1 -0.001777441 0.001687323 0.003362195 7 1 -0.002036721 0.000632929 0.003191515 8 1 0.002085938 0.000245627 0.000719683 9 6 -0.013900268 -0.009841120 0.000382262 10 1 0.005687152 0.002472976 -0.003608874 11 1 0.000987746 0.000185646 0.004681523 12 6 -0.013775924 0.008078256 -0.002060813 13 1 0.005428057 -0.002435924 -0.003473355 14 1 0.000455705 0.000388412 0.005052980 15 6 -0.022169823 -0.001981139 -0.021443843 16 6 -0.001756340 0.015006947 0.024863691 17 6 -0.001753926 -0.013173503 0.025714640 18 1 0.008481563 0.000186255 -0.002812603 19 1 0.000361512 -0.003304492 -0.012136491 20 1 -0.000560969 0.003868928 -0.010011118 21 1 0.000248251 0.000504716 0.007686263 22 8 0.003935395 0.018016320 -0.001107296 23 8 0.004033987 -0.017421149 0.000635990 ------------------------------------------------------------------- Cartesian Forces: Max 0.025714640 RMS 0.009563696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015656714 RMS 0.003432659 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 --- -0.04285 0.00010 0.00122 0.00260 0.00367 Eigenvalues --- 0.01332 0.01367 0.01542 0.01608 0.02283 Eigenvalues --- 0.02475 0.02546 0.02842 0.03173 0.03603 Eigenvalues --- 0.03635 0.04083 0.04358 0.04708 0.04988 Eigenvalues --- 0.05219 0.05634 0.07111 0.07230 0.07477 Eigenvalues --- 0.07688 0.07848 0.08535 0.09107 0.09498 Eigenvalues --- 0.09615 0.10085 0.10592 0.10971 0.11834 Eigenvalues --- 0.11936 0.12830 0.14672 0.18640 0.18837 Eigenvalues --- 0.23583 0.25561 0.25777 0.26189 0.28568 Eigenvalues --- 0.29805 0.29981 0.30461 0.31520 0.31874 Eigenvalues --- 0.32210 0.32779 0.34086 0.34985 0.35759 Eigenvalues --- 0.35863 0.36116 0.37335 0.38105 0.38638 Eigenvalues --- 0.39421 0.40684 0.43209 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D75 D82 1 0.57845 0.54535 0.17203 -0.17164 0.14031 R21 D79 D32 D5 D31 1 -0.13869 -0.13124 0.12127 -0.11982 0.11891 RFO step: Lambda0=8.685307002D-03 Lambda=-9.83036064D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03579310 RMS(Int)= 0.00070047 Iteration 2 RMS(Cart)= 0.00085608 RMS(Int)= 0.00018284 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 0.00815 0.00000 -0.01653 -0.01666 2.62707 R2 2.63216 -0.00722 0.00000 0.01638 0.01618 2.64834 R3 2.05340 0.00071 0.00000 0.00132 0.00132 2.05472 R4 2.05356 0.00100 0.00000 0.00234 0.00234 2.05589 R5 2.84915 0.00426 0.00000 0.00756 0.00751 2.85665 R6 4.15740 -0.00773 0.00000 0.15718 0.15725 4.31465 R7 2.66083 0.00734 0.00000 -0.02286 -0.02292 2.63791 R8 2.06058 -0.00103 0.00000 -0.00211 -0.00211 2.05848 R9 2.85975 0.00361 0.00000 0.00300 0.00304 2.86279 R10 3.86776 -0.00773 0.00000 0.20512 0.20518 4.07294 R11 2.05038 0.00130 0.00000 0.00278 0.00278 2.05316 R12 2.09893 -0.00712 0.00000 -0.01595 -0.01595 2.08298 R13 2.08884 -0.00433 0.00000 -0.00926 -0.00926 2.07959 R14 2.91599 0.00324 0.00000 0.01688 0.01686 2.93285 R15 2.09991 -0.00673 0.00000 -0.01594 -0.01594 2.08398 R16 2.09008 -0.00465 0.00000 -0.00990 -0.00990 2.08018 R17 2.07479 -0.00422 0.00000 -0.00192 -0.00192 2.07287 R18 2.07319 -0.00194 0.00000 0.00194 0.00194 2.07513 R19 2.73895 -0.01566 0.00000 -0.03936 -0.03922 2.69973 R20 2.75029 -0.01545 0.00000 -0.04191 -0.04179 2.70850 R21 2.67543 0.00120 0.00000 -0.03688 -0.03683 2.63860 R22 2.02494 0.00665 0.00000 0.01001 0.01001 2.03496 R23 2.65290 -0.00871 0.00000 -0.02476 -0.02482 2.62808 R24 2.03606 0.00460 0.00000 0.00508 0.00508 2.04114 R25 2.68002 -0.00823 0.00000 -0.03286 -0.03291 2.64711 A1 2.06214 -0.00015 0.00000 0.00635 0.00614 2.06829 A2 2.10140 0.00049 0.00000 -0.00328 -0.00345 2.09795 A3 2.10795 -0.00054 0.00000 -0.00834 -0.00853 2.09943 A4 2.09712 -0.00066 0.00000 -0.00719 -0.00729 2.08983 A5 2.09157 0.00025 0.00000 0.01125 0.01117 2.10273 A6 1.68690 0.00190 0.00000 0.00106 0.00128 1.68818 A7 2.02360 -0.00093 0.00000 0.00082 0.00090 2.02450 A8 1.72336 0.00024 0.00000 0.00434 0.00438 1.72774 A9 1.65413 0.00122 0.00000 -0.01759 -0.01772 1.63641 A10 2.07994 -0.00107 0.00000 -0.00082 -0.00118 2.07877 A11 2.06821 0.00075 0.00000 0.01708 0.01688 2.08508 A12 1.74712 0.00175 0.00000 -0.00738 -0.00713 1.73999 A13 2.01407 -0.00137 0.00000 0.00333 0.00304 2.01711 A14 1.72094 0.00086 0.00000 -0.00444 -0.00439 1.71655 A15 1.70535 0.00064 0.00000 -0.02661 -0.02662 1.67874 A16 2.05482 -0.00099 0.00000 0.00406 0.00383 2.05865 A17 2.11397 -0.00052 0.00000 -0.01088 -0.01114 2.10283 A18 2.10103 0.00120 0.00000 0.00015 -0.00019 2.10084 A19 1.88276 0.00126 0.00000 -0.00036 -0.00028 1.88248 A20 1.93732 -0.00121 0.00000 -0.00654 -0.00649 1.93083 A21 1.96521 -0.00152 0.00000 0.00100 0.00077 1.96598 A22 1.83989 -0.00040 0.00000 0.00035 0.00031 1.84019 A23 1.90663 0.00077 0.00000 -0.00244 -0.00232 1.90432 A24 1.92700 0.00121 0.00000 0.00776 0.00778 1.93478 A25 1.96789 -0.00187 0.00000 -0.00042 -0.00075 1.96714 A26 1.88424 0.00194 0.00000 0.00175 0.00183 1.88607 A27 1.93534 -0.00132 0.00000 -0.00635 -0.00622 1.92911 A28 1.90609 0.00028 0.00000 -0.00360 -0.00345 1.90264 A29 1.92702 0.00173 0.00000 0.00950 0.00955 1.93657 A30 1.83796 -0.00065 0.00000 -0.00113 -0.00118 1.83678 A31 2.03133 -0.00761 0.00000 -0.07085 -0.07077 1.96056 A32 1.90358 0.00195 0.00000 0.01386 0.01356 1.91714 A33 1.89384 0.00175 0.00000 0.01457 0.01426 1.90810 A34 1.88536 0.00093 0.00000 0.01888 0.01859 1.90395 A35 1.88389 0.00060 0.00000 0.01866 0.01838 1.90227 A36 1.85844 0.00327 0.00000 0.01126 0.01109 1.86952 A37 1.85654 -0.00081 0.00000 -0.00530 -0.00520 1.85134 A38 1.54220 0.00196 0.00000 -0.01172 -0.01237 1.52983 A39 1.79179 0.00547 0.00000 0.01310 0.01313 1.80492 A40 2.29210 -0.00286 0.00000 -0.02931 -0.02954 2.26256 A41 1.90875 -0.00262 0.00000 0.00007 0.00003 1.90878 A42 1.95661 0.00253 0.00000 0.03427 0.03448 1.99108 A43 1.90255 0.00107 0.00000 -0.00759 -0.00756 1.89499 A44 1.62798 0.00097 0.00000 -0.03138 -0.03214 1.59584 A45 1.79967 0.00531 0.00000 0.00969 0.00972 1.80939 A46 2.24664 -0.00339 0.00000 -0.01888 -0.01978 2.22687 A47 1.89021 -0.00344 0.00000 0.00352 0.00343 1.89363 A48 1.93058 0.00256 0.00000 0.04082 0.04113 1.97171 A49 1.87331 0.00146 0.00000 -0.00372 -0.00378 1.86954 A50 1.87307 0.00115 0.00000 -0.00494 -0.00501 1.86806 D1 -2.93117 -0.00069 0.00000 -0.01718 -0.01722 -2.94840 D2 0.62189 0.00325 0.00000 -0.03088 -0.03089 0.59100 D3 -1.11315 0.00063 0.00000 -0.01329 -0.01318 -1.12633 D4 0.04801 -0.00218 0.00000 -0.05422 -0.05426 -0.00624 D5 -2.68211 0.00176 0.00000 -0.06792 -0.06792 -2.75003 D6 1.86604 -0.00086 0.00000 -0.05033 -0.05021 1.81582 D7 0.02409 0.00013 0.00000 -0.00143 -0.00138 0.02271 D8 2.99133 -0.00171 0.00000 -0.04445 -0.04423 2.94710 D9 -2.95446 0.00153 0.00000 0.03525 0.03519 -2.91927 D10 0.01278 -0.00031 0.00000 -0.00776 -0.00766 0.00512 D11 -0.57939 -0.00280 0.00000 0.02971 0.02964 -0.54976 D12 1.52777 -0.00230 0.00000 0.02613 0.02609 1.55387 D13 -2.75037 -0.00267 0.00000 0.02239 0.02240 -2.72797 D14 2.95695 0.00093 0.00000 0.01854 0.01845 2.97541 D15 -1.21907 0.00143 0.00000 0.01496 0.01491 -1.20416 D16 0.78597 0.00106 0.00000 0.01122 0.01122 0.79719 D17 1.17435 0.00020 0.00000 0.02256 0.02246 1.19680 D18 -3.00167 0.00070 0.00000 0.01898 0.01891 -2.98276 D19 -0.99663 0.00033 0.00000 0.01524 0.01522 -0.98141 D20 1.00575 -0.00059 0.00000 -0.00308 -0.00300 1.00275 D21 -2.95866 -0.00310 0.00000 -0.04001 -0.03996 -2.99862 D22 -0.99870 0.00029 0.00000 -0.00673 -0.00663 -1.00533 D23 3.13473 -0.00073 0.00000 -0.00927 -0.00922 3.12551 D24 -0.82969 -0.00324 0.00000 -0.04620 -0.04618 -0.87587 D25 1.13028 0.00014 0.00000 -0.01292 -0.01285 1.11743 D26 -1.10303 -0.00139 0.00000 -0.01148 -0.01136 -1.11439 D27 1.21574 -0.00390 0.00000 -0.04840 -0.04833 1.16742 D28 -3.10748 -0.00051 0.00000 -0.01513 -0.01499 -3.12247 D29 2.99660 0.00015 0.00000 -0.00815 -0.00815 2.98845 D30 0.02801 0.00216 0.00000 0.03569 0.03579 0.06380 D31 -0.67653 -0.00367 0.00000 0.03251 0.03258 -0.64395 D32 2.63807 -0.00166 0.00000 0.07635 0.07653 2.71459 D33 1.14880 -0.00161 0.00000 0.00210 0.00196 1.15076 D34 -1.81979 0.00040 0.00000 0.04594 0.04591 -1.77388 D35 -1.44987 0.00225 0.00000 -0.03061 -0.03070 -1.48056 D36 2.82577 0.00265 0.00000 -0.02732 -0.02745 2.79831 D37 0.65530 0.00312 0.00000 -0.03327 -0.03330 0.62200 D38 1.17973 -0.00137 0.00000 0.00711 0.00720 1.18693 D39 -0.82783 -0.00098 0.00000 0.01039 0.01044 -0.81739 D40 -2.99829 -0.00051 0.00000 0.00444 0.00459 -2.99370 D41 2.98401 -0.00041 0.00000 -0.01094 -0.01082 2.97319 D42 0.97646 -0.00001 0.00000 -0.00765 -0.00758 0.96887 D43 -1.19401 0.00046 0.00000 -0.01360 -0.01343 -1.20744 D44 -0.98562 0.00001 0.00000 0.00089 0.00079 -0.98483 D45 2.97567 0.00290 0.00000 0.04175 0.04147 3.01714 D46 1.02001 -0.00086 0.00000 0.00645 0.00622 1.02624 D47 -3.11230 0.00037 0.00000 0.00524 0.00535 -3.10695 D48 0.84899 0.00326 0.00000 0.04610 0.04603 0.89502 D49 -1.10667 -0.00050 0.00000 0.01080 0.01079 -1.09588 D50 1.12410 0.00144 0.00000 0.00919 0.00927 1.13337 D51 -1.19780 0.00433 0.00000 0.05005 0.04995 -1.14785 D52 3.12973 0.00057 0.00000 0.01476 0.01471 -3.13875 D53 -0.04328 0.00016 0.00000 0.00411 0.00407 -0.03921 D54 -2.13791 -0.00127 0.00000 0.00464 0.00461 -2.13330 D55 2.13226 -0.00163 0.00000 0.00274 0.00266 2.13492 D56 2.04813 0.00130 0.00000 0.00264 0.00264 2.05077 D57 -0.04651 -0.00013 0.00000 0.00317 0.00317 -0.04333 D58 -2.05952 -0.00049 0.00000 0.00128 0.00123 -2.05829 D59 -2.21942 0.00195 0.00000 0.00603 0.00606 -2.21335 D60 1.96914 0.00051 0.00000 0.00656 0.00660 1.97574 D61 -0.04388 0.00016 0.00000 0.00466 0.00466 -0.03922 D62 1.84595 0.00355 0.00000 0.05820 0.05843 1.90437 D63 -2.21422 -0.00404 0.00000 -0.00842 -0.00861 -2.22283 D64 -0.19446 -0.00125 0.00000 0.02803 0.02820 -0.16625 D65 -1.87427 -0.00401 0.00000 -0.05508 -0.05529 -1.92955 D66 2.19336 0.00390 0.00000 0.01102 0.01124 2.20460 D67 0.17261 0.00089 0.00000 -0.02555 -0.02569 0.14692 D68 -0.01348 -0.00003 0.00000 0.00099 0.00095 -0.01253 D69 1.91884 0.00015 0.00000 -0.06461 -0.06421 1.85463 D70 -1.95972 -0.00504 0.00000 -0.00835 -0.00835 -1.96807 D71 -1.80473 -0.00061 0.00000 0.03737 0.03702 -1.76771 D72 0.12759 -0.00042 0.00000 -0.02822 -0.02814 0.09945 D73 2.53222 -0.00562 0.00000 0.02804 0.02772 2.55994 D74 1.90999 0.00470 0.00000 0.01351 0.01353 1.92352 D75 -2.44088 0.00489 0.00000 -0.05208 -0.05163 -2.49251 D76 -0.03625 -0.00030 0.00000 0.00417 0.00423 -0.03202 D77 1.87976 0.00068 0.00000 0.01433 0.01443 1.89419 D78 -0.08644 0.00001 0.00000 0.01407 0.01404 -0.07240 D79 -2.77297 0.00577 0.00000 0.01540 0.01529 -2.75768 D80 -1.86994 -0.00174 0.00000 -0.01846 -0.01853 -1.88847 D81 0.14456 0.00059 0.00000 -0.02097 -0.02100 0.12356 D82 2.69155 -0.00577 0.00000 0.00033 0.00090 2.69245 Item Value Threshold Converged? Maximum Force 0.015657 0.000450 NO RMS Force 0.003433 0.000300 NO Maximum Displacement 0.187575 0.001800 NO RMS Displacement 0.036182 0.001200 NO Predicted change in Energy=-5.246621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699651 0.770941 1.454506 2 6 0 -1.098076 1.367615 0.263766 3 6 0 -0.958513 -1.346417 0.360712 4 6 0 -0.639732 -0.627939 1.514304 5 1 0 -0.267098 1.372865 2.250012 6 1 0 -0.980886 2.441218 0.132479 7 1 0 -0.780808 -2.420918 0.339681 8 1 0 -0.165611 -1.123784 2.356797 9 6 0 -2.066708 -0.849060 -0.544570 10 1 0 -3.022988 -1.226396 -0.146908 11 1 0 -1.973384 -1.288637 -1.549109 12 6 0 -2.124664 0.699896 -0.622482 13 1 0 -3.124338 1.038547 -0.302923 14 1 0 -2.020601 1.045986 -1.662251 15 6 0 2.435011 0.049355 0.296870 16 6 0 0.670032 0.659034 -0.995110 17 6 0 0.671416 -0.734649 -0.909890 18 1 0 2.310283 0.105948 1.385201 19 1 0 0.308856 1.298736 -1.782475 20 1 0 0.378389 -1.441661 -1.672083 21 1 0 3.491444 0.052645 -0.002768 22 8 0 1.811638 -1.135459 -0.201754 23 8 0 1.773143 1.163723 -0.315012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390188 0.000000 3 C 2.397207 2.719346 0.000000 4 C 1.401440 2.399200 1.395924 0.000000 5 H 1.087311 2.153074 3.382603 2.164103 0.000000 6 H 2.148644 1.087931 3.794570 3.383127 2.476856 7 H 3.381921 3.802552 1.089300 2.148119 4.278558 8 H 2.165482 3.384869 2.159309 1.086484 2.500992 9 C 2.913684 2.550550 1.514925 2.514780 3.998155 10 H 3.457135 3.256199 2.129353 2.966089 4.482892 11 H 3.858233 3.332920 2.163497 3.405826 4.942502 12 C 2.519839 1.511677 2.552249 2.921305 3.486354 13 H 3.006538 2.129591 3.289264 3.500394 3.846175 14 H 3.396282 2.159638 3.308171 3.846989 4.299700 15 C 3.418613 3.771155 3.669913 3.375636 3.587177 16 C 2.808767 2.283213 2.917575 3.109492 3.452330 17 C 3.120416 2.987990 2.155309 2.758117 3.912468 18 H 3.083297 3.803463 3.720748 3.042671 2.999311 19 H 3.431283 2.484211 3.632672 3.934546 4.074085 20 H 3.979113 3.717458 2.434879 3.442641 4.870426 21 H 4.494984 4.781619 4.678847 4.453237 4.576531 22 O 3.561479 3.866332 2.834538 3.035070 4.077253 23 O 3.065971 2.936061 3.770855 3.518297 3.284154 6 7 8 9 10 6 H 0.000000 7 H 4.870660 0.000000 8 H 4.280362 2.475839 0.000000 9 C 3.530345 2.214989 3.479594 0.000000 10 H 4.207093 2.586701 3.800483 1.102265 0.000000 11 H 4.210060 2.504361 4.307124 1.100470 1.752629 12 C 2.215941 3.531456 4.004972 1.551997 2.178017 13 H 2.598354 4.227643 4.528117 2.177162 2.272571 14 H 2.499747 4.190971 4.929668 2.200576 2.909427 15 C 4.173294 4.055314 3.518919 4.666974 5.622654 16 C 2.678276 3.656872 3.887418 3.157069 4.232339 17 C 3.728641 2.552231 3.394596 2.764756 3.804284 18 H 4.225469 4.127106 2.930237 4.877920 5.706687 19 H 2.575994 4.418907 4.819471 3.433474 4.489160 20 H 4.492307 2.519896 4.077849 2.756985 3.733881 21 H 5.072012 4.948528 4.508391 5.656826 6.640373 22 O 4.550002 2.943864 3.233548 3.903988 4.835793 23 O 3.068698 4.449825 4.016220 4.341480 5.361325 11 12 13 14 15 11 H 0.000000 12 C 2.199042 0.000000 13 H 2.879837 1.102793 0.000000 14 H 2.337839 1.100784 1.751018 0.000000 15 C 4.963045 4.696706 5.678434 4.968290 0.000000 16 C 3.329863 2.819724 3.875615 2.798984 2.270699 17 C 2.776774 3.155723 4.233247 3.314161 2.276225 18 H 5.376323 4.904316 5.766680 5.378400 1.096916 19 H 3.457974 2.761559 3.747478 2.346210 3.225704 20 H 2.359953 3.457341 4.505012 3.455957 3.213969 21 H 5.835629 5.687148 6.695571 5.841511 1.098110 22 O 4.020600 4.363486 5.394478 4.645192 1.428637 23 O 4.644732 3.937330 4.899095 4.027580 1.433278 16 17 18 19 20 16 C 0.000000 17 C 1.396287 0.000000 18 H 2.943163 2.942776 0.000000 19 H 1.076852 2.242212 3.932255 0.000000 20 H 2.226268 1.080125 3.933738 2.743502 0.000000 21 H 3.051691 3.065169 1.823306 3.853436 3.835450 22 O 2.269997 1.400789 2.075612 3.268385 2.076013 23 O 1.390719 2.274093 2.073194 2.077454 3.251924 21 22 23 21 H 0.000000 22 O 2.067108 0.000000 23 O 2.069916 2.302292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730377 -0.758959 1.443916 2 6 0 1.098310 -1.369192 0.250240 3 6 0 0.971452 1.346221 0.322891 4 6 0 0.677235 0.640684 1.490905 5 1 0 0.314415 -1.351090 2.255459 6 1 0 0.973950 -2.443577 0.132654 7 1 0 0.797411 2.421170 0.295145 8 1 0 0.225024 1.146900 2.339256 9 6 0 2.056069 0.835287 -0.603149 10 1 0 3.022902 1.212716 -0.231973 11 1 0 1.940750 1.265114 -1.609621 12 6 0 2.106247 -0.714597 -0.666676 13 1 0 3.111880 -1.054075 -0.367332 14 1 0 1.976356 -1.070701 -1.700139 15 6 0 -2.427946 -0.036326 0.353174 16 6 0 -0.696286 -0.666133 -0.973767 17 6 0 -0.690330 0.728331 -0.902689 18 1 0 -2.277790 -0.082475 1.438784 19 1 0 -0.356237 -1.315184 -1.762887 20 1 0 -0.412668 1.426445 -1.678711 21 1 0 -3.491160 -0.038338 0.078552 22 8 0 -1.811985 1.140871 -0.171997 23 8 0 -1.784965 -1.159472 -0.262785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384184 1.0407080 0.9669636 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9446871192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.005237 -0.011604 0.001729 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490077328 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0094 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 -0.002848785 -0.002742901 0.004184594 2 6 0.009055666 -0.003086488 -0.008916878 3 6 0.007928592 0.001984150 -0.008559712 4 6 -0.003826467 0.002393758 0.004149545 5 1 0.000965102 -0.000091047 -0.000114148 6 1 -0.001120801 0.000700785 0.001914257 7 1 -0.001035679 0.000071981 0.001674824 8 1 0.001171197 0.000161275 0.000000960 9 6 -0.005381887 -0.003511204 0.000333461 10 1 0.001770152 0.000759875 -0.001175196 11 1 0.000502172 0.000057237 0.001539273 12 6 -0.005261909 0.002965295 -0.000406916 13 1 0.001674111 -0.000699188 -0.001156214 14 1 0.000308560 0.000085914 0.001632172 15 6 -0.006689048 -0.000631489 -0.007312159 16 6 -0.003035765 0.007832011 0.010075453 17 6 -0.001646933 -0.006651233 0.009815151 18 1 0.003171181 0.000057028 -0.000817896 19 1 0.000473965 -0.002203040 -0.005151384 20 1 -0.000506143 0.002252628 -0.004181558 21 1 0.000333473 0.000169406 0.002719639 22 8 0.002077637 0.005143457 -0.000266848 23 8 0.001921609 -0.005018210 0.000019581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010075453 RMS 0.003869317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004344608 RMS 0.001256999 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 --- -0.04208 0.00008 0.00118 0.00265 0.00367 Eigenvalues --- 0.01334 0.01367 0.01541 0.01611 0.02283 Eigenvalues --- 0.02475 0.02544 0.02820 0.03163 0.03592 Eigenvalues --- 0.03635 0.04082 0.04356 0.04706 0.04987 Eigenvalues --- 0.05218 0.05617 0.07109 0.07233 0.07477 Eigenvalues --- 0.07697 0.07870 0.08534 0.09097 0.09493 Eigenvalues --- 0.09603 0.10074 0.10590 0.10969 0.11826 Eigenvalues --- 0.11922 0.12827 0.14667 0.18635 0.18828 Eigenvalues --- 0.23580 0.25570 0.25777 0.26182 0.28571 Eigenvalues --- 0.29804 0.29981 0.30462 0.31520 0.31868 Eigenvalues --- 0.32232 0.32780 0.34090 0.34985 0.35759 Eigenvalues --- 0.35863 0.36119 0.37390 0.38149 0.38635 Eigenvalues --- 0.39424 0.40689 0.43222 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D75 D82 1 0.58549 0.54979 0.16827 -0.16783 0.14135 R21 D79 D32 D31 D5 1 -0.13382 -0.13345 0.11864 0.11826 -0.11627 RFO step: Lambda0=1.961856812D-03 Lambda=-2.29714893D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03462849 RMS(Int)= 0.00468027 Iteration 2 RMS(Cart)= 0.00747836 RMS(Int)= 0.00041209 Iteration 3 RMS(Cart)= 0.00001584 RMS(Int)= 0.00041195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 0.00317 0.00000 -0.00906 -0.00899 2.61808 R2 2.64834 -0.00228 0.00000 0.01511 0.01511 2.66345 R3 2.05472 0.00025 0.00000 -0.00002 -0.00002 2.05470 R4 2.05589 0.00034 0.00000 0.00185 0.00185 2.05774 R5 2.85665 0.00161 0.00000 0.00685 0.00682 2.86347 R6 4.31465 -0.00351 0.00000 0.00050 0.00054 4.31519 R7 2.63791 0.00297 0.00000 -0.02503 -0.02510 2.61281 R8 2.05848 -0.00027 0.00000 -0.00153 -0.00153 2.05695 R9 2.86279 0.00144 0.00000 -0.00202 -0.00186 2.86093 R10 4.07294 -0.00308 0.00000 0.26272 0.26260 4.33554 R11 2.05316 0.00044 0.00000 0.00206 0.00206 2.05522 R12 2.08298 -0.00222 0.00000 -0.00619 -0.00619 2.07679 R13 2.07959 -0.00138 0.00000 -0.00454 -0.00454 2.07505 R14 2.93285 0.00121 0.00000 0.01103 0.01119 2.94404 R15 2.08398 -0.00207 0.00000 -0.00823 -0.00823 2.07575 R16 2.08018 -0.00149 0.00000 -0.00453 -0.00453 2.07565 R17 2.07287 -0.00117 0.00000 0.00082 0.00082 2.07369 R18 2.07513 -0.00042 0.00000 0.00265 0.00265 2.07778 R19 2.69973 -0.00434 0.00000 -0.00739 -0.00759 2.69214 R20 2.70850 -0.00423 0.00000 -0.02057 -0.02071 2.68779 R21 2.63860 0.00174 0.00000 -0.02589 -0.02583 2.61277 R22 2.03496 0.00230 0.00000 0.00751 0.00751 2.04247 R23 2.62808 -0.00190 0.00000 0.00059 0.00078 2.62885 R24 2.04114 0.00161 0.00000 0.00022 0.00022 2.04136 R25 2.64711 -0.00153 0.00000 -0.02593 -0.02598 2.62113 A1 2.06829 -0.00010 0.00000 -0.00126 -0.00127 2.06702 A2 2.09795 0.00016 0.00000 -0.00174 -0.00236 2.09559 A3 2.09943 -0.00020 0.00000 -0.00646 -0.00710 2.09232 A4 2.08983 -0.00031 0.00000 -0.01266 -0.01307 2.07677 A5 2.10273 -0.00005 0.00000 0.00051 0.00011 2.10285 A6 1.68818 0.00101 0.00000 0.02408 0.02434 1.71253 A7 2.02450 -0.00028 0.00000 -0.00215 -0.00217 2.02233 A8 1.72774 0.00013 0.00000 0.00943 0.00945 1.73720 A9 1.63641 0.00051 0.00000 0.00350 0.00339 1.63981 A10 2.07877 -0.00040 0.00000 0.00220 0.00155 2.08031 A11 2.08508 0.00012 0.00000 0.01796 0.01681 2.10189 A12 1.73999 0.00082 0.00000 -0.02829 -0.02792 1.71207 A13 2.01711 -0.00043 0.00000 0.00963 0.00913 2.02624 A14 1.71655 0.00041 0.00000 0.00289 0.00298 1.71953 A15 1.67874 0.00025 0.00000 -0.03689 -0.03668 1.64206 A16 2.05865 -0.00038 0.00000 0.00901 0.00910 2.06775 A17 2.10283 -0.00019 0.00000 -0.01188 -0.01215 2.09068 A18 2.10084 0.00039 0.00000 -0.00398 -0.00434 2.09650 A19 1.88248 0.00051 0.00000 0.00141 0.00143 1.88391 A20 1.93083 -0.00053 0.00000 -0.00444 -0.00451 1.92632 A21 1.96598 -0.00052 0.00000 0.00220 0.00228 1.96825 A22 1.84019 -0.00011 0.00000 -0.00125 -0.00124 1.83896 A23 1.90432 0.00029 0.00000 -0.00140 -0.00143 1.90289 A24 1.93478 0.00040 0.00000 0.00322 0.00321 1.93800 A25 1.96714 -0.00057 0.00000 -0.00039 -0.00053 1.96662 A26 1.88607 0.00073 0.00000 0.00078 0.00078 1.88685 A27 1.92911 -0.00058 0.00000 -0.00581 -0.00572 1.92339 A28 1.90264 0.00009 0.00000 0.00178 0.00181 1.90445 A29 1.93657 0.00057 0.00000 0.00212 0.00215 1.93873 A30 1.83678 -0.00019 0.00000 0.00177 0.00174 1.83852 A31 1.96056 -0.00285 0.00000 -0.03875 -0.03875 1.92181 A32 1.91714 0.00071 0.00000 -0.00132 -0.00125 1.91589 A33 1.90810 0.00066 0.00000 0.01074 0.01087 1.91897 A34 1.90395 0.00033 0.00000 0.01025 0.01026 1.91421 A35 1.90227 0.00025 0.00000 0.01235 0.01237 1.91464 A36 1.86952 0.00108 0.00000 0.00905 0.00829 1.87782 A37 1.85134 -0.00037 0.00000 0.02257 0.02275 1.87409 A38 1.52983 0.00091 0.00000 0.02257 0.02343 1.55326 A39 1.80492 0.00251 0.00000 0.01359 0.01377 1.81869 A40 2.26256 -0.00142 0.00000 -0.04688 -0.04748 2.21508 A41 1.90878 -0.00103 0.00000 -0.00454 -0.00508 1.90370 A42 1.99108 0.00107 0.00000 0.02075 0.01950 2.01058 A43 1.89499 0.00032 0.00000 -0.03044 -0.03080 1.86419 A44 1.59584 0.00037 0.00000 -0.04448 -0.04503 1.55082 A45 1.80939 0.00241 0.00000 -0.00081 -0.00056 1.80883 A46 2.22687 -0.00156 0.00000 -0.00378 -0.00637 2.22049 A47 1.89363 -0.00130 0.00000 0.01564 0.01519 1.90883 A48 1.97171 0.00115 0.00000 0.04113 0.04069 2.01240 A49 1.86954 0.00062 0.00000 -0.00483 -0.00563 1.86391 A50 1.86806 0.00059 0.00000 -0.00328 -0.00346 1.86460 D1 -2.94840 -0.00046 0.00000 -0.03677 -0.03667 -2.98506 D2 0.59100 0.00146 0.00000 0.00489 0.00485 0.59585 D3 -1.12633 0.00024 0.00000 -0.01409 -0.01419 -1.14053 D4 -0.00624 -0.00123 0.00000 -0.09075 -0.09058 -0.09683 D5 -2.75003 0.00069 0.00000 -0.04909 -0.04907 -2.79910 D6 1.81582 -0.00052 0.00000 -0.06807 -0.06811 1.74771 D7 0.02271 0.00002 0.00000 -0.02984 -0.02965 -0.00694 D8 2.94710 -0.00089 0.00000 -0.06544 -0.06517 2.88193 D9 -2.91927 0.00074 0.00000 0.02364 0.02360 -2.89566 D10 0.00512 -0.00016 0.00000 -0.01197 -0.01192 -0.00680 D11 -0.54976 -0.00132 0.00000 -0.00342 -0.00353 -0.55329 D12 1.55387 -0.00106 0.00000 -0.00091 -0.00106 1.55280 D13 -2.72797 -0.00118 0.00000 -0.00144 -0.00158 -2.72955 D14 2.97541 0.00054 0.00000 0.03909 0.03916 3.01457 D15 -1.20416 0.00079 0.00000 0.04160 0.04163 -1.16253 D16 0.79719 0.00067 0.00000 0.04106 0.04111 0.83831 D17 1.19680 0.00018 0.00000 0.02705 0.02716 1.22397 D18 -2.98276 0.00043 0.00000 0.02956 0.02963 -2.95313 D19 -0.98141 0.00031 0.00000 0.02902 0.02911 -0.95230 D20 1.00275 -0.00027 0.00000 -0.00492 -0.00485 0.99790 D21 -2.99862 -0.00153 0.00000 -0.04238 -0.04207 -3.04069 D22 -1.00533 -0.00006 0.00000 -0.01467 -0.01475 -1.02007 D23 3.12551 -0.00029 0.00000 -0.00963 -0.00951 3.11600 D24 -0.87587 -0.00156 0.00000 -0.04709 -0.04672 -0.92259 D25 1.11743 -0.00008 0.00000 -0.01939 -0.01941 1.09802 D26 -1.11439 -0.00046 0.00000 -0.00964 -0.00949 -1.12388 D27 1.16742 -0.00172 0.00000 -0.04710 -0.04670 1.12072 D28 -3.12247 -0.00025 0.00000 -0.01939 -0.01939 3.14133 D29 2.98845 0.00017 0.00000 -0.01870 -0.01864 2.96981 D30 0.06380 0.00115 0.00000 0.01789 0.01801 0.08181 D31 -0.64395 -0.00155 0.00000 0.05064 0.05081 -0.59314 D32 2.71459 -0.00057 0.00000 0.08723 0.08746 2.80205 D33 1.15076 -0.00070 0.00000 -0.00522 -0.00538 1.14538 D34 -1.77388 0.00028 0.00000 0.03137 0.03127 -1.74261 D35 -1.48056 0.00098 0.00000 -0.04922 -0.04947 -1.53003 D36 2.79831 0.00110 0.00000 -0.04618 -0.04642 2.75189 D37 0.62200 0.00137 0.00000 -0.04865 -0.04887 0.57313 D38 1.18693 -0.00068 0.00000 0.01562 0.01577 1.20269 D39 -0.81739 -0.00056 0.00000 0.01866 0.01882 -0.79857 D40 -2.99370 -0.00029 0.00000 0.01619 0.01636 -2.97733 D41 2.97319 -0.00018 0.00000 0.00201 0.00205 2.97524 D42 0.96887 -0.00006 0.00000 0.00506 0.00511 0.97398 D43 -1.20744 0.00021 0.00000 0.00258 0.00265 -1.20479 D44 -0.98483 0.00004 0.00000 -0.00061 -0.00064 -0.98547 D45 3.01714 0.00150 0.00000 0.03403 0.03332 3.05046 D46 1.02624 -0.00013 0.00000 0.00379 0.00335 1.02959 D47 -3.10695 0.00012 0.00000 0.00408 0.00445 -3.10250 D48 0.89502 0.00157 0.00000 0.03873 0.03841 0.93343 D49 -1.09588 -0.00006 0.00000 0.00849 0.00844 -1.08744 D50 1.13337 0.00043 0.00000 0.00173 0.00236 1.13572 D51 -1.14785 0.00188 0.00000 0.03637 0.03631 -1.11154 D52 -3.13875 0.00025 0.00000 0.00613 0.00634 -3.13241 D53 -0.03921 0.00007 0.00000 0.02552 0.02542 -0.01379 D54 -2.13330 -0.00055 0.00000 0.02358 0.02354 -2.10976 D55 2.13492 -0.00069 0.00000 0.01919 0.01914 2.15406 D56 2.05077 0.00058 0.00000 0.02775 0.02770 2.07847 D57 -0.04333 -0.00003 0.00000 0.02580 0.02582 -0.01751 D58 -2.05829 -0.00018 0.00000 0.02142 0.02141 -2.03688 D59 -2.21335 0.00085 0.00000 0.02725 0.02719 -2.18617 D60 1.97574 0.00023 0.00000 0.02530 0.02531 2.00104 D61 -0.03922 0.00009 0.00000 0.02092 0.02090 -0.01832 D62 1.90437 0.00148 0.00000 0.08602 0.08592 1.99029 D63 -2.22283 -0.00139 0.00000 0.04358 0.04360 -2.17923 D64 -0.16625 -0.00032 0.00000 0.06866 0.06870 -0.09756 D65 -1.92955 -0.00159 0.00000 -0.05518 -0.05517 -1.98472 D66 2.20460 0.00136 0.00000 -0.02204 -0.02204 2.18256 D67 0.14692 0.00024 0.00000 -0.04572 -0.04576 0.10116 D68 -0.01253 0.00002 0.00000 0.00475 0.00462 -0.00791 D69 1.85463 -0.00010 0.00000 -0.08698 -0.08700 1.76763 D70 -1.96807 -0.00230 0.00000 0.01304 0.01327 -1.95480 D71 -1.76771 -0.00026 0.00000 -0.02549 -0.02474 -1.79245 D72 0.09945 -0.00038 0.00000 -0.11723 -0.11636 -0.01691 D73 2.55994 -0.00259 0.00000 -0.01721 -0.01609 2.54384 D74 1.92352 0.00227 0.00000 0.02933 0.02942 1.95294 D75 -2.49251 0.00215 0.00000 -0.06240 -0.06220 -2.55471 D76 -0.03202 -0.00006 0.00000 0.03762 0.03807 0.00605 D77 1.89419 0.00037 0.00000 0.03582 0.03597 1.93017 D78 -0.07240 0.00000 0.00000 0.00551 0.00548 -0.06692 D79 -2.75768 0.00284 0.00000 0.07305 0.07472 -2.68296 D80 -1.88847 -0.00085 0.00000 -0.03773 -0.03740 -1.92587 D81 0.12356 0.00013 0.00000 -0.06607 -0.06631 0.05725 D82 2.69245 -0.00272 0.00000 0.00038 0.00197 2.69443 Item Value Threshold Converged? Maximum Force 0.004345 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.221142 0.001800 NO RMS Displacement 0.039292 0.001200 NO Predicted change in Energy=-3.181238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740698 0.761736 1.472845 2 6 0 -1.101357 1.354548 0.273716 3 6 0 -1.032438 -1.369405 0.410082 4 6 0 -0.701345 -0.645520 1.540598 5 1 0 -0.273149 1.355003 2.254929 6 1 0 -0.993571 2.432592 0.164512 7 1 0 -0.852732 -2.442860 0.395479 8 1 0 -0.197508 -1.132504 2.372350 9 6 0 -2.089572 -0.858132 -0.545470 10 1 0 -3.066504 -1.218103 -0.193613 11 1 0 -1.955240 -1.305718 -1.539136 12 6 0 -2.122515 0.697012 -0.632356 13 1 0 -3.119246 1.052713 -0.338130 14 1 0 -1.986261 1.037837 -1.667597 15 6 0 2.477868 0.070931 0.260007 16 6 0 0.682708 0.667632 -0.975132 17 6 0 0.719415 -0.713322 -0.918162 18 1 0 2.427306 0.115025 1.355305 19 1 0 0.319683 1.274207 -1.792731 20 1 0 0.379298 -1.407755 -1.672486 21 1 0 3.526410 0.080433 -0.070745 22 8 0 1.839066 -1.114661 -0.204582 23 8 0 1.787536 1.179898 -0.302689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385428 0.000000 3 C 2.399237 2.728235 0.000000 4 C 1.409435 2.401098 1.382642 0.000000 5 H 1.087301 2.147355 3.376741 2.166959 0.000000 6 H 2.137157 1.088909 3.810118 3.384344 2.459685 7 H 3.382707 3.807486 1.088491 2.136503 4.268165 8 H 2.166174 3.377372 2.145630 1.087574 2.491426 9 C 2.918395 2.558043 1.513939 2.514768 4.004946 10 H 3.479399 3.270892 2.127149 2.988196 4.518746 11 H 3.849871 3.330550 2.157561 3.390114 4.929888 12 C 2.519023 1.515283 2.558324 2.922985 3.491350 13 H 3.003630 2.130102 3.283480 3.501408 3.862073 14 H 3.389696 2.156863 3.319841 3.844114 4.292035 15 C 3.508183 3.802461 3.797280 3.501515 3.632719 16 C 2.833290 2.283498 3.001677 3.157351 3.437941 17 C 3.166172 3.001978 2.294268 2.840538 3.915567 18 H 3.235475 3.893291 3.881599 3.225091 3.104726 19 H 3.471458 2.509186 3.697202 3.979815 4.091642 20 H 3.981732 3.689222 2.516259 3.474579 4.845938 21 H 4.588578 4.812302 4.807944 4.582286 4.633567 22 O 3.604138 3.869348 2.947583 3.117601 4.075524 23 O 3.117587 2.951009 3.867718 3.595050 3.289149 6 7 8 9 10 6 H 0.000000 7 H 4.882951 0.000000 8 H 4.268276 2.460563 0.000000 9 C 3.540361 2.219577 3.488389 0.000000 10 H 4.213417 2.597662 3.850017 1.098990 0.000000 11 H 4.219264 2.500270 4.291777 1.098067 1.747289 12 C 2.218502 3.539433 4.010117 1.557917 2.179742 13 H 2.583643 4.230165 4.545155 2.180492 2.276021 14 H 2.507469 4.201954 4.922519 2.205570 2.903243 15 C 4.199696 4.174972 3.614953 4.730059 5.710292 16 C 2.687710 3.729787 3.901398 3.193447 4.268883 17 C 3.742096 2.681156 3.441502 2.837301 3.887539 18 H 4.300175 4.268804 3.079019 4.996215 5.861598 19 H 2.626269 4.469833 4.838145 3.450658 4.498339 20 H 4.472985 2.620271 4.095017 2.769038 3.754542 21 H 5.100807 5.075555 4.616005 5.713626 6.720700 22 O 4.554456 3.061039 3.284590 3.951735 4.906673 23 O 3.085787 4.536830 4.055051 4.386853 5.415165 11 12 13 14 15 11 H 0.000000 12 C 2.204804 0.000000 13 H 2.891284 1.098437 0.000000 14 H 2.347278 1.098386 1.746814 0.000000 15 C 4.978405 4.727770 5.713960 4.957723 0.000000 16 C 3.342302 2.826241 3.874134 2.782078 2.259252 17 C 2.808971 3.185482 4.265048 3.308911 2.257276 18 H 5.440865 4.999037 5.874625 5.428545 1.097351 19 H 3.449000 2.764771 3.740476 2.321402 3.212377 20 H 2.340569 3.430887 4.480426 3.402472 3.213259 21 H 5.841752 5.710160 6.721723 5.818600 1.099513 22 O 4.026697 4.377131 5.412966 4.626747 1.424619 23 O 4.659985 3.953526 4.908559 4.015558 1.422319 16 17 18 19 20 16 C 0.000000 17 C 1.382617 0.000000 18 H 2.963095 2.961707 0.000000 19 H 1.080828 2.207924 3.961806 0.000000 20 H 2.210338 1.080241 3.959888 2.685318 0.000000 21 H 3.041276 3.037661 1.800791 3.830591 3.832047 22 O 2.259973 1.387043 2.071571 3.246141 2.090829 23 O 1.391130 2.259198 2.071764 2.093732 3.248911 21 22 23 21 H 0.000000 22 O 2.072026 0.000000 23 O 2.070339 2.297233 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777447 -0.708511 1.471695 2 6 0 1.078039 -1.364653 0.289099 3 6 0 1.074608 1.363561 0.299282 4 6 0 0.771826 0.700910 1.474405 5 1 0 0.327681 -1.253600 2.298020 6 1 0 0.942322 -2.443718 0.235040 7 1 0 0.918205 2.439170 0.240845 8 1 0 0.311580 1.237773 2.300704 9 6 0 2.082248 0.783505 -0.670362 10 1 0 3.079829 1.135967 -0.373070 11 1 0 1.919293 1.187676 -1.678252 12 6 0 2.077458 -0.774336 -0.684950 13 1 0 3.076782 -1.139716 -0.412161 14 1 0 1.893567 -1.159386 -1.697063 15 6 0 -2.469811 0.002002 0.350161 16 6 0 -0.737639 -0.693924 -0.922430 17 6 0 -0.741617 0.688669 -0.929341 18 1 0 -2.377686 0.007481 1.443624 19 1 0 -0.420154 -1.346200 -1.723634 20 1 0 -0.415843 1.339112 -1.727912 21 1 0 -3.530374 0.002220 0.060104 22 8 0 -1.823546 1.149226 -0.193676 23 8 0 -1.826523 -1.147990 -0.185274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9291630 1.0128310 0.9447040 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4578224180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.019297 -0.008355 0.007957 Ang= 2.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490167642 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000489189 -0.000238249 0.000458689 2 6 0.000986495 -0.000315773 -0.001338332 3 6 0.001517921 -0.000812680 -0.003245857 4 6 0.000486714 0.001237324 0.001980447 5 1 -0.000076065 0.000027467 0.000181322 6 1 0.000043261 -0.000009548 0.000063479 7 1 -0.000633790 -0.000270841 0.000514730 8 1 -0.000220810 -0.000023622 0.000144991 9 6 -0.001234200 -0.000042372 0.000198733 10 1 0.000002951 0.000005939 -0.000214016 11 1 0.000143456 -0.000014928 0.000016381 12 6 -0.000252954 0.000119964 0.000319364 13 1 -0.000139801 0.000005748 0.000012058 14 1 0.000010121 -0.000057160 0.000024185 15 6 0.000587020 -0.000445867 0.000274484 16 6 -0.000451445 0.003270191 0.000498139 17 6 -0.002261486 -0.002510756 0.001232821 18 1 0.000173788 0.000024713 -0.000208850 19 1 0.000210820 -0.000156608 -0.000340856 20 1 0.000083075 0.000112395 -0.000660989 21 1 0.000078748 -0.000060699 -0.000271912 22 8 0.001762701 0.000082974 0.000511886 23 8 -0.000327329 0.000072387 -0.000150897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270191 RMS 0.000886826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202257 RMS 0.000371274 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03968 0.00040 0.00216 0.00239 0.00375 Eigenvalues --- 0.01339 0.01367 0.01537 0.01618 0.02284 Eigenvalues --- 0.02472 0.02542 0.02789 0.03163 0.03581 Eigenvalues --- 0.03635 0.04082 0.04356 0.04697 0.04974 Eigenvalues --- 0.05215 0.05605 0.07101 0.07230 0.07476 Eigenvalues --- 0.07690 0.07875 0.08529 0.09081 0.09485 Eigenvalues --- 0.09588 0.10062 0.10589 0.10963 0.11803 Eigenvalues --- 0.11869 0.12817 0.14651 0.18616 0.18811 Eigenvalues --- 0.23564 0.25559 0.25774 0.26164 0.28569 Eigenvalues --- 0.29806 0.29980 0.30463 0.31521 0.31870 Eigenvalues --- 0.32264 0.32780 0.34089 0.34986 0.35757 Eigenvalues --- 0.35863 0.36124 0.37388 0.38159 0.38652 Eigenvalues --- 0.39423 0.40680 0.43226 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D75 D79 1 0.57497 0.56573 0.17153 -0.16178 -0.14802 D82 R21 D2 D31 D5 1 0.14031 -0.12712 -0.11801 0.11385 -0.11271 RFO step: Lambda0=8.842175037D-05 Lambda=-2.15219316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02196198 RMS(Int)= 0.00043053 Iteration 2 RMS(Cart)= 0.00050054 RMS(Int)= 0.00013538 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61808 0.00059 0.00000 -0.00460 -0.00461 2.61347 R2 2.66345 -0.00020 0.00000 0.00275 0.00271 2.66616 R3 2.05470 0.00011 0.00000 0.00043 0.00043 2.05513 R4 2.05774 -0.00001 0.00000 -0.00010 -0.00010 2.05764 R5 2.86347 0.00031 0.00000 -0.00145 -0.00144 2.86203 R6 4.31519 -0.00042 0.00000 0.06455 0.06453 4.37972 R7 2.61281 0.00216 0.00000 0.00412 0.00409 2.61691 R8 2.05695 0.00016 0.00000 0.00083 0.00083 2.05778 R9 2.86093 0.00059 0.00000 0.00260 0.00264 2.86357 R10 4.33554 -0.00035 0.00000 -0.00849 -0.00849 4.32705 R11 2.05522 0.00002 0.00000 -0.00029 -0.00029 2.05493 R12 2.07679 -0.00007 0.00000 -0.00068 -0.00068 2.07611 R13 2.07505 0.00001 0.00000 0.00039 0.00039 2.07543 R14 2.94404 0.00019 0.00000 0.00034 0.00041 2.94444 R15 2.07575 0.00013 0.00000 0.00091 0.00091 2.07665 R16 2.07565 -0.00004 0.00000 -0.00005 -0.00005 2.07560 R17 2.07369 -0.00021 0.00000 -0.00009 -0.00009 2.07360 R18 2.07778 0.00016 0.00000 0.00194 0.00194 2.07972 R19 2.69214 0.00005 0.00000 -0.00343 -0.00343 2.68871 R20 2.68779 0.00075 0.00000 0.00480 0.00472 2.69251 R21 2.61277 0.00220 0.00000 0.00135 0.00136 2.61413 R22 2.04247 0.00010 0.00000 -0.00044 -0.00044 2.04203 R23 2.62885 0.00004 0.00000 -0.00660 -0.00665 2.62221 R24 2.04136 0.00036 0.00000 0.00150 0.00150 2.04286 R25 2.62113 0.00167 0.00000 0.00690 0.00698 2.62811 A1 2.06702 0.00014 0.00000 0.00269 0.00272 2.06974 A2 2.09559 0.00001 0.00000 0.00017 0.00016 2.09575 A3 2.09232 -0.00015 0.00000 -0.00210 -0.00212 2.09020 A4 2.07677 -0.00008 0.00000 0.00082 0.00074 2.07751 A5 2.10285 -0.00012 0.00000 0.00372 0.00364 2.10649 A6 1.71253 0.00045 0.00000 -0.01126 -0.01122 1.70131 A7 2.02233 0.00007 0.00000 0.00216 0.00217 2.02450 A8 1.73720 -0.00019 0.00000 0.00024 0.00025 1.73745 A9 1.63981 0.00002 0.00000 -0.00437 -0.00441 1.63540 A10 2.08031 0.00002 0.00000 -0.00372 -0.00378 2.07653 A11 2.10189 -0.00028 0.00000 -0.00047 -0.00051 2.10138 A12 1.71207 0.00017 0.00000 0.00279 0.00282 1.71489 A13 2.02624 0.00006 0.00000 -0.00212 -0.00214 2.02410 A14 1.71953 0.00022 0.00000 0.00997 0.00998 1.72951 A15 1.64206 0.00010 0.00000 0.00286 0.00284 1.64489 A16 2.06775 -0.00021 0.00000 -0.00082 -0.00081 2.06694 A17 2.09068 0.00008 0.00000 0.00071 0.00071 2.09138 A18 2.09650 0.00015 0.00000 0.00047 0.00046 2.09697 A19 1.88391 0.00019 0.00000 0.00170 0.00169 1.88560 A20 1.92632 -0.00008 0.00000 -0.00263 -0.00263 1.92369 A21 1.96825 -0.00015 0.00000 0.00015 0.00015 1.96841 A22 1.83896 -0.00004 0.00000 -0.00007 -0.00007 1.83889 A23 1.90289 -0.00001 0.00000 0.00220 0.00219 1.90508 A24 1.93800 0.00011 0.00000 -0.00119 -0.00119 1.93681 A25 1.96662 0.00031 0.00000 0.00209 0.00208 1.96869 A26 1.88685 -0.00005 0.00000 -0.00037 -0.00036 1.88649 A27 1.92339 -0.00009 0.00000 0.00045 0.00045 1.92384 A28 1.90445 -0.00010 0.00000 -0.00014 -0.00015 1.90430 A29 1.93873 -0.00014 0.00000 -0.00123 -0.00122 1.93751 A30 1.83852 0.00005 0.00000 -0.00099 -0.00100 1.83753 A31 1.92181 0.00004 0.00000 -0.00025 -0.00026 1.92155 A32 1.91589 0.00003 0.00000 0.00103 0.00120 1.91709 A33 1.91897 0.00002 0.00000 -0.00514 -0.00494 1.91403 A34 1.91421 -0.00013 0.00000 0.00132 0.00151 1.91572 A35 1.91464 -0.00008 0.00000 0.00060 0.00076 1.91540 A36 1.87782 0.00012 0.00000 0.00250 0.00177 1.87959 A37 1.87409 -0.00023 0.00000 -0.01078 -0.01075 1.86334 A38 1.55326 0.00000 0.00000 -0.01268 -0.01264 1.54062 A39 1.81869 0.00072 0.00000 -0.00842 -0.00829 1.81039 A40 2.21508 -0.00001 0.00000 0.00560 0.00542 2.22050 A41 1.90370 -0.00026 0.00000 0.00448 0.00407 1.90778 A42 2.01058 0.00004 0.00000 0.00886 0.00880 2.01939 A43 1.86419 -0.00002 0.00000 0.00806 0.00803 1.87222 A44 1.55082 -0.00013 0.00000 0.00329 0.00329 1.55411 A45 1.80883 0.00098 0.00000 0.00020 0.00037 1.80919 A46 2.22049 -0.00007 0.00000 -0.00678 -0.00674 2.21376 A47 1.90883 -0.00052 0.00000 -0.00295 -0.00317 1.90566 A48 2.01240 0.00021 0.00000 0.00319 0.00324 2.01565 A49 1.86391 0.00015 0.00000 0.00218 0.00145 1.86535 A50 1.86460 0.00052 0.00000 0.00221 0.00117 1.86576 D1 -2.98506 -0.00003 0.00000 0.00415 0.00417 -2.98089 D2 0.59585 0.00027 0.00000 -0.01352 -0.01353 0.58232 D3 -1.14053 0.00000 0.00000 -0.00225 -0.00219 -1.14272 D4 -0.09683 -0.00002 0.00000 0.00721 0.00722 -0.08961 D5 -2.79910 0.00028 0.00000 -0.01046 -0.01049 -2.80958 D6 1.74771 0.00001 0.00000 0.00081 0.00085 1.74856 D7 -0.00694 -0.00003 0.00000 0.00773 0.00773 0.00079 D8 2.88193 0.00007 0.00000 0.00939 0.00938 2.89130 D9 -2.89566 -0.00007 0.00000 0.00434 0.00435 -2.89131 D10 -0.00680 0.00004 0.00000 0.00600 0.00600 -0.00080 D11 -0.55329 -0.00031 0.00000 0.01081 0.01083 -0.54245 D12 1.55280 -0.00027 0.00000 0.01169 0.01170 1.56450 D13 -2.72955 -0.00028 0.00000 0.01054 0.01055 -2.71900 D14 3.01457 0.00001 0.00000 -0.00600 -0.00600 3.00857 D15 -1.16253 0.00005 0.00000 -0.00512 -0.00513 -1.16766 D16 0.83831 0.00004 0.00000 -0.00627 -0.00628 0.83203 D17 1.22397 0.00020 0.00000 -0.00441 -0.00441 1.21956 D18 -2.95313 0.00024 0.00000 -0.00353 -0.00353 -2.95666 D19 -0.95230 0.00023 0.00000 -0.00469 -0.00469 -0.95698 D20 0.99790 0.00000 0.00000 0.00565 0.00559 1.00349 D21 -3.04069 -0.00006 0.00000 0.00430 0.00436 -3.03633 D22 -1.02007 0.00006 0.00000 0.00916 0.00934 -1.01074 D23 3.11600 0.00000 0.00000 0.00338 0.00329 3.11930 D24 -0.92259 -0.00006 0.00000 0.00203 0.00206 -0.92053 D25 1.09802 0.00005 0.00000 0.00689 0.00704 1.10506 D26 -1.12388 0.00004 0.00000 0.00466 0.00458 -1.11930 D27 1.12072 -0.00002 0.00000 0.00331 0.00335 1.12406 D28 3.14133 0.00010 0.00000 0.00817 0.00833 -3.13353 D29 2.96981 0.00028 0.00000 0.01822 0.01820 2.98801 D30 0.08181 0.00018 0.00000 0.01652 0.01651 0.09832 D31 -0.59314 -0.00023 0.00000 0.00081 0.00081 -0.59233 D32 2.80205 -0.00033 0.00000 -0.00089 -0.00088 2.80117 D33 1.14538 -0.00008 0.00000 0.00581 0.00580 1.15118 D34 -1.74261 -0.00018 0.00000 0.00411 0.00410 -1.73851 D35 -1.53003 0.00020 0.00000 -0.00663 -0.00663 -1.53666 D36 2.75189 0.00018 0.00000 -0.00611 -0.00611 2.74579 D37 0.57313 0.00022 0.00000 -0.00263 -0.00263 0.57049 D38 1.20269 -0.00031 0.00000 -0.02392 -0.02392 1.17877 D39 -0.79857 -0.00032 0.00000 -0.02340 -0.02339 -0.82196 D40 -2.97733 -0.00029 0.00000 -0.01992 -0.01992 -2.99726 D41 2.97524 -0.00001 0.00000 -0.01159 -0.01159 2.96365 D42 0.97398 -0.00002 0.00000 -0.01106 -0.01107 0.96291 D43 -1.20479 0.00001 0.00000 -0.00758 -0.00760 -1.21238 D44 -0.98547 0.00013 0.00000 0.00289 0.00296 -0.98251 D45 3.05046 0.00025 0.00000 0.00716 0.00714 3.05760 D46 1.02959 -0.00003 0.00000 0.00299 0.00289 1.03248 D47 -3.10250 0.00000 0.00000 0.00348 0.00354 -3.09896 D48 0.93343 0.00013 0.00000 0.00774 0.00772 0.94115 D49 -1.08744 -0.00015 0.00000 0.00357 0.00348 -1.08397 D50 1.13572 -0.00012 0.00000 0.00349 0.00353 1.13925 D51 -1.11154 0.00001 0.00000 0.00776 0.00771 -1.10383 D52 -3.13241 -0.00027 0.00000 0.00359 0.00346 -3.12894 D53 -0.01379 -0.00006 0.00000 -0.00357 -0.00356 -0.01734 D54 -2.10976 -0.00014 0.00000 -0.00434 -0.00433 -2.11410 D55 2.15406 -0.00006 0.00000 -0.00235 -0.00235 2.15171 D56 2.07847 0.00007 0.00000 0.00017 0.00018 2.07865 D57 -0.01751 0.00000 0.00000 -0.00060 -0.00060 -0.01811 D58 -2.03688 0.00007 0.00000 0.00139 0.00139 -2.03549 D59 -2.18617 0.00008 0.00000 0.00072 0.00072 -2.18545 D60 2.00104 0.00000 0.00000 -0.00006 -0.00006 2.00099 D61 -0.01832 0.00008 0.00000 0.00193 0.00193 -0.01639 D62 1.99029 0.00015 0.00000 0.05949 0.05935 2.04964 D63 -2.17923 0.00014 0.00000 0.06068 0.06076 -2.11847 D64 -0.09756 0.00004 0.00000 0.06362 0.06358 -0.03398 D65 -1.98472 -0.00024 0.00000 -0.07538 -0.07529 -2.06002 D66 2.18256 -0.00025 0.00000 -0.07218 -0.07231 2.11025 D67 0.10116 -0.00011 0.00000 -0.07558 -0.07561 0.02555 D68 -0.00791 0.00011 0.00000 -0.00431 -0.00428 -0.01220 D69 1.76763 -0.00011 0.00000 0.00369 0.00365 1.77128 D70 -1.95480 -0.00078 0.00000 -0.00718 -0.00722 -1.96202 D71 -1.79245 0.00030 0.00000 0.01900 0.01905 -1.77340 D72 -0.01691 0.00009 0.00000 0.02700 0.02699 0.01008 D73 2.54384 -0.00058 0.00000 0.01613 0.01612 2.55996 D74 1.95294 0.00070 0.00000 -0.01736 -0.01734 1.93560 D75 -2.55471 0.00049 0.00000 -0.00936 -0.00941 -2.56411 D76 0.00605 -0.00018 0.00000 -0.02023 -0.02028 -0.01423 D77 1.93017 0.00019 0.00000 0.04502 0.04497 1.97514 D78 -0.06692 0.00021 0.00000 0.05957 0.05957 -0.00734 D79 -2.68296 0.00056 0.00000 0.02898 0.02891 -2.65404 D80 -1.92587 -0.00016 0.00000 -0.03540 -0.03541 -1.96128 D81 0.05725 0.00009 0.00000 -0.02735 -0.02741 0.02984 D82 2.69443 -0.00056 0.00000 -0.04017 -0.04030 2.65413 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.164305 0.001800 NO RMS Displacement 0.021932 0.001200 NO Predicted change in Energy=-6.843964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761625 0.767846 1.477369 2 6 0 -1.125895 1.361014 0.282331 3 6 0 -1.036178 -1.366353 0.410490 4 6 0 -0.715265 -0.640621 1.545400 5 1 0 -0.297806 1.361720 2.261525 6 1 0 -1.019299 2.439154 0.173448 7 1 0 -0.865391 -2.441798 0.406218 8 1 0 -0.215661 -1.125628 2.380656 9 6 0 -2.090230 -0.857979 -0.552201 10 1 0 -3.067633 -1.227011 -0.212366 11 1 0 -1.941639 -1.300786 -1.546205 12 6 0 -2.131693 0.697390 -0.635139 13 1 0 -3.134415 1.046170 -0.351375 14 1 0 -1.987439 1.040653 -1.668464 15 6 0 2.505139 0.061810 0.246512 16 6 0 0.697970 0.666184 -0.967554 17 6 0 0.722051 -0.715487 -0.904078 18 1 0 2.514252 0.107536 1.342822 19 1 0 0.332147 1.276962 -1.780460 20 1 0 0.384901 -1.405260 -1.665113 21 1 0 3.535208 0.070140 -0.140890 22 8 0 1.839535 -1.120440 -0.182000 23 8 0 1.786118 1.176371 -0.273933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382988 0.000000 3 C 2.401752 2.731850 0.000000 4 C 1.410870 2.402187 1.384808 0.000000 5 H 1.087528 2.145446 3.378447 2.167135 0.000000 6 H 2.135387 1.088854 3.812919 3.385218 2.457942 7 H 3.385254 3.813737 1.088930 2.136473 4.269786 8 H 2.167775 3.378592 2.147732 1.087423 2.491554 9 C 2.920214 2.559359 1.515336 2.517480 4.007107 10 H 3.486019 3.273064 2.129361 2.994534 4.526987 11 H 3.848852 3.330790 2.157038 3.390846 4.928482 12 C 2.518876 1.514522 2.559791 2.924259 3.492153 13 H 3.008638 2.129522 3.286838 3.506467 3.869518 14 H 3.387227 2.156499 3.319732 3.843700 4.289843 15 C 3.561635 3.856633 3.821971 3.542812 3.688705 16 C 2.849281 2.317646 3.006241 3.165425 3.449970 17 C 3.173776 3.022305 2.289778 2.841025 3.921216 18 H 3.344470 3.993309 3.955647 3.321228 3.213201 19 H 3.474044 2.527461 3.695902 3.979390 4.091658 20 H 3.988997 3.705039 2.515772 3.478855 4.851882 21 H 4.644171 4.855033 4.823391 4.627664 4.704441 22 O 3.617341 3.894482 2.946395 3.121080 4.086583 23 O 3.118484 2.970411 3.859952 3.587248 3.287193 6 7 8 9 10 6 H 0.000000 7 H 4.888922 0.000000 8 H 4.269106 2.460257 0.000000 9 C 3.541828 2.219748 3.491031 0.000000 10 H 4.217260 2.590024 3.855878 1.098630 0.000000 11 H 4.218419 2.504431 4.293008 1.098272 1.747120 12 C 2.219228 3.541532 4.011184 1.558131 2.181293 13 H 2.586418 4.229461 4.549707 2.180926 2.278406 14 H 2.507137 4.206038 4.922128 2.204861 2.903332 15 C 4.251914 4.201670 3.656136 4.754090 5.738242 16 C 2.719250 3.740442 3.905871 3.204630 4.281853 17 C 3.761000 2.686447 3.440494 2.837790 3.886107 18 H 4.392022 4.335703 3.170208 5.071941 5.946181 19 H 2.644779 4.477146 4.836054 3.454636 4.504143 20 H 4.486825 2.632119 4.099649 2.768459 3.749965 21 H 5.143400 5.096511 4.675155 5.716304 6.729429 22 O 4.579300 3.067346 3.284975 3.955881 4.908419 23 O 3.108880 4.536987 4.043904 4.386581 5.416542 11 12 13 14 15 11 H 0.000000 12 C 2.204284 0.000000 13 H 2.891113 1.098918 0.000000 14 H 2.345075 1.098362 1.746513 0.000000 15 C 4.984410 4.762508 5.755954 4.980816 0.000000 16 C 3.342356 2.849292 3.900159 2.800521 2.259444 17 C 2.801812 3.195686 4.275658 3.318079 2.259967 18 H 5.494071 5.083804 5.971497 5.495796 1.097301 19 H 3.445252 2.778160 3.756675 2.334280 3.210468 20 H 2.331918 3.437329 4.485644 3.407418 3.209675 21 H 5.818092 5.722891 6.743946 5.811626 1.100541 22 O 4.023787 4.390956 5.427990 4.639572 1.422802 23 O 4.653080 3.963475 4.922865 4.025278 1.424816 16 17 18 19 20 16 C 0.000000 17 C 1.383338 0.000000 18 H 2.991456 2.989633 0.000000 19 H 1.080597 2.211317 3.985477 0.000000 20 H 2.208050 1.081033 3.983762 2.685220 0.000000 21 H 3.014724 3.018860 1.801430 3.795287 3.797959 22 O 2.261039 1.390739 2.070809 3.251896 2.096833 23 O 1.387612 2.260187 2.070383 2.096133 3.250171 21 22 23 21 H 0.000000 22 O 2.072312 0.000000 23 O 2.073827 2.299271 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799307 -0.732835 1.460180 2 6 0 1.108463 -1.369624 0.272081 3 6 0 1.068128 1.361579 0.315812 4 6 0 0.778519 0.677671 1.484610 5 1 0 0.355815 -1.293516 2.279734 6 1 0 0.980268 -2.448627 0.201933 7 1 0 0.914858 2.439180 0.283355 8 1 0 0.318791 1.197407 2.321876 9 6 0 2.076641 0.804778 -0.668626 10 1 0 3.072068 1.167169 -0.377447 11 1 0 1.897853 1.218595 -1.670121 12 6 0 2.089578 -0.752920 -0.703043 13 1 0 3.096482 -1.110082 -0.445751 14 1 0 1.900822 -1.125974 -1.718721 15 6 0 -2.499668 -0.008858 0.329756 16 6 0 -0.749736 -0.682691 -0.930709 17 6 0 -0.748873 0.700504 -0.910797 18 1 0 -2.468113 -0.019872 1.426548 19 1 0 -0.424883 -1.325071 -1.736630 20 1 0 -0.429506 1.359965 -1.705623 21 1 0 -3.543632 -0.011359 -0.018560 22 8 0 -1.831537 1.147485 -0.160997 23 8 0 -1.819084 -1.151665 -0.181025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9296734 1.0048289 0.9367055 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2299168820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007598 -0.001111 -0.002561 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490249675 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.000153325 -0.000201481 0.000267574 2 6 0.000398995 0.000060169 -0.000580195 3 6 0.000353614 0.000180225 0.000124102 4 6 -0.000318001 -0.000233014 -0.000402680 5 1 -0.000143722 0.000034359 0.000036343 6 1 -0.000058608 0.000007807 -0.000008185 7 1 -0.000073582 0.000031652 0.000008018 8 1 -0.000117037 -0.000027461 0.000045060 9 6 0.000019919 0.000011769 0.000074210 10 1 -0.000016162 0.000008736 0.000045720 11 1 -0.000031367 0.000021549 0.000023229 12 6 -0.000252109 -0.000070108 0.000079566 13 1 0.000048203 -0.000033586 -0.000032006 14 1 0.000035790 0.000013700 0.000022898 15 6 0.000109075 0.000313620 0.000515420 16 6 -0.000874405 -0.000305420 0.000249223 17 6 -0.000143438 0.000225370 0.000056589 18 1 0.000127686 0.000005353 -0.000458724 19 1 0.000099821 0.000034191 -0.000066757 20 1 0.000204410 -0.000024957 -0.000002424 21 1 0.000028228 -0.000017892 -0.000291203 22 8 -0.000245306 0.000168647 0.000034988 23 8 0.000694668 -0.000203227 0.000259234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874405 RMS 0.000231225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630434 RMS 0.000124798 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 --- -0.03869 -0.00039 0.00052 0.00260 0.00415 Eigenvalues --- 0.01342 0.01377 0.01542 0.01615 0.02285 Eigenvalues --- 0.02465 0.02542 0.02793 0.03163 0.03578 Eigenvalues --- 0.03636 0.04082 0.04357 0.04698 0.04976 Eigenvalues --- 0.05215 0.05611 0.07087 0.07230 0.07476 Eigenvalues --- 0.07678 0.07877 0.08530 0.09079 0.09479 Eigenvalues --- 0.09586 0.10048 0.10589 0.10960 0.11805 Eigenvalues --- 0.11874 0.12816 0.14650 0.18612 0.18801 Eigenvalues --- 0.23529 0.25559 0.25773 0.26130 0.28569 Eigenvalues --- 0.29763 0.29964 0.30462 0.31521 0.31868 Eigenvalues --- 0.32253 0.32775 0.34085 0.34985 0.35757 Eigenvalues --- 0.35863 0.36124 0.37374 0.38144 0.38650 Eigenvalues --- 0.39418 0.40678 0.43226 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D75 D79 1 0.57273 0.56968 0.17118 -0.15807 -0.15450 D82 R21 D2 D31 D11 1 0.14597 -0.12802 -0.11697 0.11299 0.11135 RFO step: Lambda0=2.780197602D-06 Lambda=-6.84449030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07163422 RMS(Int)= 0.02312509 Iteration 2 RMS(Cart)= 0.03030531 RMS(Int)= 0.00310474 Iteration 3 RMS(Cart)= 0.00131661 RMS(Int)= 0.00287653 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00287653 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00287653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61347 0.00024 0.00000 0.00478 0.00451 2.61798 R2 2.66616 -0.00001 0.00000 0.00483 0.00440 2.67055 R3 2.05513 -0.00002 0.00000 -0.00127 -0.00127 2.05386 R4 2.05764 0.00000 0.00000 0.00069 0.00069 2.05832 R5 2.86203 0.00001 0.00000 0.00505 0.00571 2.86774 R6 4.37972 -0.00019 0.00000 -0.12079 -0.12095 4.25877 R7 2.61691 -0.00045 0.00000 -0.01369 -0.01382 2.60309 R8 2.05778 -0.00004 0.00000 -0.00053 -0.00053 2.05725 R9 2.86357 -0.00005 0.00000 -0.00493 -0.00441 2.85916 R10 4.32705 0.00004 0.00000 0.16972 0.16924 4.49629 R11 2.05493 -0.00001 0.00000 0.00003 0.00003 2.05496 R12 2.07611 0.00003 0.00000 0.00147 0.00147 2.07758 R13 2.07543 -0.00003 0.00000 0.00017 0.00017 2.07560 R14 2.94444 -0.00012 0.00000 0.00020 0.00172 2.94616 R15 2.07665 -0.00006 0.00000 -0.00169 -0.00169 2.07497 R16 2.07560 -0.00001 0.00000 -0.00006 -0.00006 2.07555 R17 2.07360 -0.00046 0.00000 -0.00391 -0.00391 2.06969 R18 2.07972 0.00013 0.00000 0.00995 0.00995 2.08967 R19 2.68871 0.00007 0.00000 0.00777 0.00629 2.69500 R20 2.69251 -0.00035 0.00000 -0.01829 -0.01812 2.67439 R21 2.61413 -0.00018 0.00000 -0.00904 -0.00935 2.60478 R22 2.04203 0.00004 0.00000 0.00373 0.00373 2.04576 R23 2.62221 0.00063 0.00000 0.01966 0.02101 2.64321 R24 2.04286 -0.00005 0.00000 -0.00086 -0.00086 2.04200 R25 2.62811 -0.00002 0.00000 -0.01486 -0.01565 2.61247 A1 2.06974 -0.00008 0.00000 -0.00716 -0.00665 2.06308 A2 2.09575 0.00002 0.00000 0.00530 0.00504 2.10079 A3 2.09020 0.00007 0.00000 0.00228 0.00200 2.09220 A4 2.07751 0.00007 0.00000 -0.00325 -0.00387 2.07364 A5 2.10649 -0.00012 0.00000 -0.01051 -0.01165 2.09484 A6 1.70131 0.00010 0.00000 0.02111 0.02185 1.72316 A7 2.02450 0.00000 0.00000 -0.00489 -0.00436 2.02014 A8 1.73745 -0.00001 0.00000 -0.00492 -0.00484 1.73260 A9 1.63540 0.00000 0.00000 0.02892 0.02842 1.66382 A10 2.07653 -0.00001 0.00000 0.00311 0.00249 2.07902 A11 2.10138 -0.00001 0.00000 0.01357 0.01213 2.11351 A12 1.71489 0.00012 0.00000 -0.04491 -0.04401 1.67088 A13 2.02410 -0.00002 0.00000 0.00369 0.00441 2.02850 A14 1.72951 0.00006 0.00000 0.01909 0.01930 1.74881 A15 1.64489 -0.00009 0.00000 -0.02059 -0.02137 1.62352 A16 2.06694 0.00008 0.00000 0.01045 0.01101 2.07795 A17 2.09138 -0.00004 0.00000 -0.00411 -0.00461 2.08677 A18 2.09697 -0.00004 0.00000 -0.00045 -0.00087 2.09610 A19 1.88560 -0.00004 0.00000 0.00407 0.00425 1.88985 A20 1.92369 0.00002 0.00000 -0.00229 -0.00211 1.92157 A21 1.96841 0.00005 0.00000 0.00176 0.00119 1.96960 A22 1.83889 0.00001 0.00000 -0.00371 -0.00379 1.83510 A23 1.90508 0.00001 0.00000 0.00063 0.00068 1.90576 A24 1.93681 -0.00006 0.00000 -0.00067 -0.00039 1.93642 A25 1.96869 -0.00004 0.00000 0.00177 0.00139 1.97008 A26 1.88649 0.00004 0.00000 -0.00183 -0.00173 1.88476 A27 1.92384 -0.00003 0.00000 -0.00384 -0.00372 1.92012 A28 1.90430 0.00000 0.00000 0.00477 0.00476 1.90907 A29 1.93751 0.00003 0.00000 -0.00359 -0.00336 1.93415 A30 1.83753 0.00000 0.00000 0.00297 0.00291 1.84044 A31 1.92155 0.00006 0.00000 -0.00194 -0.00220 1.91935 A32 1.91709 0.00013 0.00000 -0.01470 -0.01016 1.90693 A33 1.91403 0.00007 0.00000 0.00478 0.00907 1.92310 A34 1.91572 -0.00005 0.00000 0.00322 0.00644 1.92216 A35 1.91540 -0.00002 0.00000 0.00609 0.00946 1.92487 A36 1.87959 -0.00019 0.00000 0.00267 -0.01285 1.86674 A37 1.86334 -0.00001 0.00000 0.02982 0.02930 1.89264 A38 1.54062 -0.00009 0.00000 0.03321 0.03319 1.57381 A39 1.81039 0.00037 0.00000 -0.01619 -0.01245 1.79795 A40 2.22050 0.00006 0.00000 -0.02006 -0.01969 2.20082 A41 1.90778 -0.00012 0.00000 -0.00846 -0.01327 1.89450 A42 2.01939 -0.00006 0.00000 0.00063 0.00246 2.02185 A43 1.87222 0.00004 0.00000 -0.02856 -0.02848 1.84374 A44 1.55411 -0.00011 0.00000 -0.02842 -0.02832 1.52579 A45 1.80919 0.00024 0.00000 -0.02833 -0.02536 1.78384 A46 2.21376 0.00008 0.00000 0.01727 0.01731 2.23106 A47 1.90566 -0.00009 0.00000 0.01026 0.00361 1.90927 A48 2.01565 -0.00007 0.00000 0.02180 0.02346 2.03911 A49 1.86535 0.00028 0.00000 0.00354 -0.01830 1.84706 A50 1.86576 0.00013 0.00000 0.00455 -0.01247 1.85330 D1 -2.98089 -0.00004 0.00000 -0.02637 -0.02619 -3.00709 D2 0.58232 0.00008 0.00000 0.02480 0.02466 0.60697 D3 -1.14272 0.00004 0.00000 -0.02020 -0.01969 -1.16241 D4 -0.08961 0.00001 0.00000 -0.02423 -0.02420 -0.11381 D5 -2.80958 0.00012 0.00000 0.02694 0.02664 -2.78294 D6 1.74856 0.00008 0.00000 -0.01806 -0.01770 1.73086 D7 0.00079 0.00002 0.00000 -0.02429 -0.02434 -0.02355 D8 2.89130 0.00001 0.00000 0.00166 0.00143 2.89274 D9 -2.89131 -0.00002 0.00000 -0.02687 -0.02678 -2.91809 D10 -0.00080 -0.00002 0.00000 -0.00093 -0.00100 -0.00180 D11 -0.54245 -0.00007 0.00000 -0.04676 -0.04654 -0.58900 D12 1.56450 -0.00007 0.00000 -0.04091 -0.04088 1.52363 D13 -2.71900 -0.00006 0.00000 -0.04041 -0.04032 -2.75932 D14 3.00857 0.00002 0.00000 0.00250 0.00263 3.01120 D15 -1.16766 0.00003 0.00000 0.00835 0.00830 -1.15936 D16 0.83203 0.00003 0.00000 0.00885 0.00885 0.84088 D17 1.21956 0.00002 0.00000 -0.00596 -0.00571 1.21385 D18 -2.95666 0.00003 0.00000 -0.00011 -0.00005 -2.95671 D19 -0.95698 0.00004 0.00000 0.00038 0.00051 -0.95648 D20 1.00349 -0.00010 0.00000 -0.02075 -0.02208 0.98142 D21 -3.03633 -0.00007 0.00000 -0.02410 -0.02327 -3.05960 D22 -1.01074 -0.00012 0.00000 -0.01630 -0.01342 -1.02416 D23 3.11930 0.00001 0.00000 -0.01957 -0.02130 3.09799 D24 -0.92053 0.00003 0.00000 -0.02292 -0.02250 -0.94303 D25 1.10506 -0.00002 0.00000 -0.01513 -0.01265 1.09241 D26 -1.11930 0.00001 0.00000 -0.01895 -0.02018 -1.13948 D27 1.12406 0.00004 0.00000 -0.02230 -0.02138 1.10268 D28 -3.13353 -0.00002 0.00000 -0.01450 -0.01153 3.13813 D29 2.98801 0.00000 0.00000 -0.01096 -0.01112 2.97688 D30 0.09832 0.00000 0.00000 -0.03646 -0.03650 0.06182 D31 -0.59233 -0.00012 0.00000 0.04200 0.04223 -0.55009 D32 2.80117 -0.00011 0.00000 0.01650 0.01686 2.81803 D33 1.15118 -0.00015 0.00000 -0.00692 -0.00775 1.14343 D34 -1.73851 -0.00014 0.00000 -0.03242 -0.03312 -1.77163 D35 -1.53666 0.00009 0.00000 -0.06792 -0.06799 -1.60466 D36 2.74579 0.00009 0.00000 -0.06457 -0.06472 2.68106 D37 0.57049 0.00011 0.00000 -0.06325 -0.06347 0.50702 D38 1.17877 -0.00002 0.00000 -0.01672 -0.01664 1.16214 D39 -0.82196 -0.00002 0.00000 -0.01337 -0.01337 -0.83533 D40 -2.99726 0.00000 0.00000 -0.01204 -0.01212 -3.00937 D41 2.96365 0.00000 0.00000 -0.00513 -0.00514 2.95850 D42 0.96291 0.00000 0.00000 -0.00178 -0.00187 0.96104 D43 -1.21238 0.00002 0.00000 -0.00045 -0.00062 -1.21301 D44 -0.98251 0.00002 0.00000 -0.02798 -0.02694 -1.00945 D45 3.05760 -0.00003 0.00000 -0.02911 -0.02972 3.02788 D46 1.03248 0.00005 0.00000 -0.04136 -0.04502 0.98746 D47 -3.09896 -0.00001 0.00000 -0.02396 -0.02229 -3.12125 D48 0.94115 -0.00006 0.00000 -0.02509 -0.02507 0.91608 D49 -1.08397 0.00001 0.00000 -0.03734 -0.04037 -1.12434 D50 1.13925 0.00002 0.00000 -0.02642 -0.02510 1.11415 D51 -1.10383 -0.00003 0.00000 -0.02755 -0.02788 -1.13171 D52 -3.12894 0.00004 0.00000 -0.03980 -0.04318 3.11106 D53 -0.01734 0.00004 0.00000 0.06192 0.06188 0.04454 D54 -2.11410 0.00001 0.00000 0.05980 0.05989 -2.05421 D55 2.15171 -0.00001 0.00000 0.05542 0.05545 2.20716 D56 2.07865 0.00003 0.00000 0.06863 0.06849 2.14714 D57 -0.01811 0.00000 0.00000 0.06651 0.06650 0.04839 D58 -2.03549 -0.00002 0.00000 0.06213 0.06206 -1.97343 D59 -2.18545 0.00002 0.00000 0.06412 0.06408 -2.12136 D60 2.00099 -0.00001 0.00000 0.06201 0.06208 2.06307 D61 -0.01639 -0.00003 0.00000 0.05762 0.05764 0.04125 D62 2.04964 0.00013 0.00000 0.34443 0.34195 2.39159 D63 -2.11847 0.00026 0.00000 0.33469 0.33682 -1.78165 D64 -0.03398 0.00009 0.00000 0.34544 0.34422 0.31024 D65 -2.06002 -0.00013 0.00000 -0.29408 -0.29121 -2.35122 D66 2.11025 -0.00023 0.00000 -0.29856 -0.30044 1.80981 D67 0.02555 -0.00004 0.00000 -0.30749 -0.30590 -0.28035 D68 -0.01220 -0.00003 0.00000 0.02990 0.02971 0.01751 D69 1.77128 -0.00010 0.00000 -0.02367 -0.02408 1.74720 D70 -1.96202 -0.00028 0.00000 0.07213 0.07105 -1.89097 D71 -1.77340 0.00007 0.00000 -0.03016 -0.02953 -1.80293 D72 0.01008 0.00000 0.00000 -0.08372 -0.08332 -0.07325 D73 2.55996 -0.00018 0.00000 0.01208 0.01181 2.57177 D74 1.93560 0.00034 0.00000 0.02205 0.02341 1.95901 D75 -2.56411 0.00027 0.00000 -0.03151 -0.03038 -2.59449 D76 -0.01423 0.00008 0.00000 0.06429 0.06476 0.05053 D77 1.97514 0.00009 0.00000 0.17543 0.17444 2.14957 D78 -0.00734 -0.00002 0.00000 0.15291 0.15268 0.14534 D79 -2.65404 0.00016 0.00000 0.20551 0.20688 -2.44716 D80 -1.96128 -0.00023 0.00000 -0.21274 -0.21041 -2.17170 D81 0.02984 -0.00010 0.00000 -0.25484 -0.25330 -0.22346 D82 2.65413 -0.00021 0.00000 -0.17228 -0.17130 2.48282 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.689361 0.001800 NO RMS Displacement 0.096568 0.001200 NO Predicted change in Energy=-6.504582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809681 0.748076 1.490772 2 6 0 -1.113792 1.340599 0.275992 3 6 0 -1.124281 -1.391787 0.438345 4 6 0 -0.803083 -0.663286 1.562448 5 1 0 -0.363511 1.332862 2.290909 6 1 0 -0.998650 2.418950 0.174517 7 1 0 -0.971072 -2.469588 0.443876 8 1 0 -0.348756 -1.154863 2.419455 9 6 0 -2.107740 -0.861507 -0.581845 10 1 0 -3.110615 -1.224657 -0.315273 11 1 0 -1.898429 -1.295427 -1.568910 12 6 0 -2.128097 0.695887 -0.650547 13 1 0 -3.124765 1.060084 -0.368286 14 1 0 -1.970501 1.043286 -1.680503 15 6 0 2.586242 0.104495 0.182723 16 6 0 0.692860 0.670962 -0.892983 17 6 0 0.762772 -0.704538 -0.837570 18 1 0 2.879046 0.164646 1.236374 19 1 0 0.366320 1.259351 -1.740997 20 1 0 0.451383 -1.414820 -1.590024 21 1 0 3.486520 0.090499 -0.459236 22 8 0 1.816883 -1.078224 -0.024920 23 8 0 1.758101 1.200589 -0.157322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385373 0.000000 3 C 2.405325 2.737225 0.000000 4 C 1.413196 2.401472 1.377493 0.000000 5 H 1.086858 2.150086 3.381490 2.169905 0.000000 6 H 2.135430 1.089218 3.821924 3.385968 2.462134 7 H 3.387535 3.816554 1.088650 2.131232 4.270747 8 H 2.167044 3.377432 2.140647 1.087438 2.491088 9 C 2.927705 2.563804 1.513002 2.517819 4.013764 10 H 3.528140 3.304155 2.131055 3.027487 4.569427 11 H 3.837048 3.311791 2.153524 3.377098 4.915494 12 C 2.515192 1.517545 2.559632 2.915538 3.488790 13 H 2.985475 2.130211 3.265618 3.476772 3.843208 14 H 3.389932 2.156437 3.336942 3.846035 4.293994 15 C 3.695603 3.902167 4.009013 3.739071 3.828103 16 C 2.818841 2.253643 3.054401 3.169733 3.419239 17 C 3.162889 2.990669 2.379336 2.865953 3.899601 18 H 3.743235 4.271762 4.368748 3.788122 3.604296 19 H 3.476883 2.503114 3.741652 3.997098 4.098088 20 H 3.969849 3.677516 2.568565 3.475135 4.824463 21 H 4.763641 4.823503 4.925678 4.801676 4.891779 22 O 3.539990 3.811838 2.993891 3.091299 3.991305 23 O 3.084556 2.907771 3.922162 3.604345 3.242309 6 7 8 9 10 6 H 0.000000 7 H 4.896031 0.000000 8 H 4.270158 2.453302 0.000000 9 C 3.544512 2.220370 3.491115 0.000000 10 H 4.239831 2.589171 3.887348 1.099408 0.000000 11 H 4.200683 2.507978 4.281157 1.098360 1.745282 12 C 2.219307 3.543544 4.002030 1.559042 2.183173 13 H 2.580992 4.213856 4.514833 2.184596 2.285400 14 H 2.505603 4.225178 4.926619 2.203207 2.882235 15 C 4.267109 4.398703 3.899124 4.852957 5.871016 16 C 2.656355 3.797225 3.923117 3.207589 4.288769 17 C 3.726004 2.786345 3.470807 2.886152 3.942898 18 H 4.609334 4.731876 3.682321 5.406195 6.341436 19 H 2.622405 4.524077 4.863037 3.458706 4.504671 20 H 4.462509 2.696788 4.096794 2.805653 3.788005 21 H 5.093140 5.219174 4.954506 5.676010 6.728488 22 O 4.494133 3.150929 3.266624 3.969861 4.938217 23 O 3.032194 4.613027 4.077595 4.401953 5.441614 11 12 13 14 15 11 H 0.000000 12 C 2.204875 0.000000 13 H 2.914418 1.098025 0.000000 14 H 2.342483 1.098331 1.747719 0.000000 15 C 5.014008 4.823803 5.816559 5.011671 0.000000 16 C 3.322400 2.831464 3.873110 2.802196 2.250094 17 C 2.822410 3.217653 4.295004 3.352045 2.240664 18 H 5.729372 5.377189 6.278733 5.726979 1.095232 19 H 3.418420 2.780052 3.756557 2.347568 3.156334 20 H 2.352938 3.462862 4.517369 3.451954 3.163633 21 H 5.670083 5.650399 6.682623 5.672598 1.105806 22 O 4.029222 4.370554 5.395382 4.646078 1.426132 23 O 4.646815 3.949750 4.889441 4.030794 1.415228 16 17 18 19 20 16 C 0.000000 17 C 1.378390 0.000000 18 H 3.093530 3.087935 0.000000 19 H 1.082570 2.197775 4.046840 0.000000 20 H 2.212389 1.080579 4.046824 2.679779 0.000000 21 H 2.886106 2.862520 1.802670 3.569982 3.571655 22 O 2.253135 1.382459 2.064892 3.242424 2.104148 23 O 1.398728 2.254535 2.066902 2.109155 3.255842 21 22 23 21 H 0.000000 22 O 2.083802 0.000000 23 O 2.076266 2.283413 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802896 -0.647662 1.490731 2 6 0 1.046846 -1.357498 0.326309 3 6 0 1.177978 1.375370 0.244840 4 6 0 0.858283 0.763419 1.436813 5 1 0 0.355269 -1.139417 2.350421 6 1 0 0.883171 -2.434346 0.323951 7 1 0 1.070896 2.455281 0.158318 8 1 0 0.449837 1.348147 2.257659 9 6 0 2.108572 0.714099 -0.748081 10 1 0 3.133149 1.053922 -0.539615 11 1 0 1.889846 1.068700 -1.764354 12 6 0 2.060809 -0.842660 -0.678560 13 1 0 3.048748 -1.224990 -0.389669 14 1 0 1.859330 -1.271657 -1.669367 15 6 0 -2.598513 0.030234 0.214662 16 6 0 -0.762304 -0.712698 -0.852724 17 6 0 -0.772135 0.664106 -0.918089 18 1 0 -2.863475 0.075929 1.276378 19 1 0 -0.485333 -1.387251 -1.652864 20 1 0 -0.452424 1.290969 -1.738136 21 1 0 -3.515304 0.028193 -0.403640 22 8 0 -1.785850 1.154505 -0.116165 23 8 0 -1.827688 -1.127473 -0.046896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536137 0.9909061 0.9208030 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.1729814238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 0.028283 -0.002643 0.011242 Ang= 3.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490310815 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000363699 0.000172486 -0.001313180 2 6 -0.001752157 -0.000330168 0.002237052 3 6 -0.000300274 -0.000715881 -0.000927133 4 6 0.000137622 0.001188663 0.002064355 5 1 0.000512490 -0.000064699 -0.000245576 6 1 0.000303390 -0.000135778 -0.000232568 7 1 -0.000171839 -0.000126721 -0.000143482 8 1 0.000327705 -0.000051473 -0.000234367 9 6 0.000208695 0.000667479 -0.000691967 10 1 0.000265926 0.000142681 0.000159735 11 1 -0.000040608 0.000034731 -0.000096894 12 6 0.001682786 -0.000314139 -0.000551240 13 1 -0.000082062 -0.000043377 0.000306988 14 1 -0.000238017 -0.000101931 -0.000073691 15 6 -0.000014503 -0.002561437 0.001232906 16 6 0.002995585 0.002887811 -0.002666931 17 6 -0.002877955 -0.002320024 -0.001343417 18 1 -0.001072278 0.000293774 -0.000636040 19 1 -0.000667342 0.000371424 0.000637438 20 1 -0.000755598 -0.000335359 0.000423555 21 1 -0.001202442 -0.000360883 -0.000543124 22 8 0.005105242 -0.000570365 0.001903539 23 8 -0.002000667 0.002273185 0.000734043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105242 RMS 0.001293892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338439 RMS 0.000581060 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03867 0.00025 0.00054 0.00279 0.00446 Eigenvalues --- 0.01342 0.01377 0.01542 0.01618 0.02287 Eigenvalues --- 0.02464 0.02538 0.02790 0.03165 0.03572 Eigenvalues --- 0.03635 0.04081 0.04356 0.04682 0.04961 Eigenvalues --- 0.05210 0.05596 0.07074 0.07227 0.07475 Eigenvalues --- 0.07677 0.07880 0.08522 0.09066 0.09433 Eigenvalues --- 0.09550 0.09995 0.10589 0.10947 0.11809 Eigenvalues --- 0.11890 0.12736 0.14623 0.18510 0.18766 Eigenvalues --- 0.23071 0.25504 0.25679 0.25817 0.28558 Eigenvalues --- 0.29066 0.29930 0.30457 0.31517 0.31825 Eigenvalues --- 0.32096 0.32774 0.34069 0.34982 0.35753 Eigenvalues --- 0.35859 0.36122 0.37179 0.38016 0.38629 Eigenvalues --- 0.39385 0.40641 0.43134 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D75 D79 1 -0.57257 -0.56997 -0.17056 0.15986 0.15399 D82 R21 D2 D31 D11 1 -0.14217 0.12754 0.11633 -0.11410 -0.11035 RFO step: Lambda0=3.152192552D-06 Lambda=-6.72410234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02125553 RMS(Int)= 0.00042706 Iteration 2 RMS(Cart)= 0.00039560 RMS(Int)= 0.00025887 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61798 -0.00100 0.00000 -0.00640 -0.00634 2.61163 R2 2.67055 -0.00015 0.00000 -0.00385 -0.00371 2.66685 R3 2.05386 0.00000 0.00000 0.00037 0.00037 2.05423 R4 2.05832 -0.00008 0.00000 -0.00056 -0.00056 2.05776 R5 2.86774 -0.00046 0.00000 -0.00583 -0.00584 2.86190 R6 4.25877 0.00008 0.00000 0.09971 0.09962 4.35838 R7 2.60309 0.00168 0.00000 0.01157 0.01164 2.61473 R8 2.05725 0.00010 0.00000 0.00097 0.00097 2.05822 R9 2.85916 0.00013 0.00000 0.00483 0.00487 2.86403 R10 4.49629 -0.00063 0.00000 -0.14064 -0.14065 4.35564 R11 2.05496 -0.00002 0.00000 -0.00090 -0.00090 2.05407 R12 2.07758 -0.00025 0.00000 -0.00167 -0.00167 2.07591 R13 2.07560 0.00006 0.00000 0.00024 0.00024 2.07584 R14 2.94616 -0.00031 0.00000 -0.00290 -0.00286 2.94330 R15 2.07497 0.00014 0.00000 0.00160 0.00160 2.07657 R16 2.07555 0.00000 0.00000 -0.00012 -0.00012 2.07542 R17 2.06969 -0.00088 0.00000 -0.00370 -0.00370 2.06598 R18 2.08967 -0.00066 0.00000 -0.00119 -0.00119 2.08848 R19 2.69500 -0.00158 0.00000 -0.01554 -0.01566 2.67934 R20 2.67439 0.00190 0.00000 0.01483 0.01459 2.68898 R21 2.60478 0.00288 0.00000 0.01140 0.01145 2.61622 R22 2.04576 -0.00010 0.00000 -0.00215 -0.00215 2.04361 R23 2.64321 -0.00097 0.00000 -0.01518 -0.01517 2.62804 R24 2.04200 0.00014 0.00000 0.00205 0.00205 2.04405 R25 2.61247 0.00334 0.00000 0.02453 0.02467 2.63714 A1 2.06308 0.00049 0.00000 0.00664 0.00673 2.06982 A2 2.10079 -0.00029 0.00000 -0.00408 -0.00414 2.09665 A3 2.09220 -0.00019 0.00000 -0.00195 -0.00197 2.09023 A4 2.07364 -0.00012 0.00000 0.00251 0.00223 2.07587 A5 2.09484 0.00024 0.00000 0.01235 0.01176 2.10660 A6 1.72316 0.00023 0.00000 -0.02812 -0.02800 1.69516 A7 2.02014 0.00007 0.00000 0.00474 0.00453 2.02467 A8 1.73260 -0.00023 0.00000 0.00190 0.00189 1.73450 A9 1.66382 -0.00040 0.00000 -0.01587 -0.01567 1.64814 A10 2.07902 0.00011 0.00000 -0.00367 -0.00389 2.07513 A11 2.11351 -0.00022 0.00000 -0.00369 -0.00427 2.10923 A12 1.67088 0.00015 0.00000 0.02423 0.02432 1.69520 A13 2.02850 0.00016 0.00000 -0.00779 -0.00797 2.02053 A14 1.74881 -0.00013 0.00000 -0.00021 -0.00021 1.74860 A15 1.62352 -0.00020 0.00000 0.01600 0.01609 1.63961 A16 2.07795 -0.00041 0.00000 -0.00930 -0.00927 2.06868 A17 2.08677 0.00036 0.00000 0.00467 0.00453 2.09131 A18 2.09610 0.00002 0.00000 -0.00003 -0.00016 2.09594 A19 1.88985 -0.00009 0.00000 -0.00223 -0.00227 1.88758 A20 1.92157 0.00009 0.00000 -0.00057 -0.00059 1.92099 A21 1.96960 -0.00004 0.00000 -0.00070 -0.00059 1.96900 A22 1.83510 0.00005 0.00000 0.00270 0.00271 1.83781 A23 1.90576 -0.00018 0.00000 0.00070 0.00069 1.90645 A24 1.93642 0.00015 0.00000 0.00029 0.00023 1.93665 A25 1.97008 0.00034 0.00000 -0.00052 -0.00049 1.96959 A26 1.88476 -0.00029 0.00000 -0.00024 -0.00024 1.88451 A27 1.92012 0.00017 0.00000 0.00421 0.00418 1.92430 A28 1.90907 -0.00024 0.00000 -0.00392 -0.00392 1.90515 A29 1.93415 -0.00009 0.00000 0.00226 0.00223 1.93638 A30 1.84044 0.00009 0.00000 -0.00204 -0.00204 1.83841 A31 1.91935 0.00104 0.00000 0.01026 0.01021 1.92955 A32 1.90693 -0.00060 0.00000 0.00961 0.00976 1.91669 A33 1.92310 -0.00092 0.00000 -0.01576 -0.01555 1.90755 A34 1.92216 -0.00091 0.00000 -0.00353 -0.00340 1.91877 A35 1.92487 -0.00066 0.00000 -0.00384 -0.00378 1.92108 A36 1.86674 0.00206 0.00000 0.00305 0.00248 1.86923 A37 1.89264 -0.00038 0.00000 -0.02795 -0.02794 1.86470 A38 1.57381 -0.00006 0.00000 -0.03007 -0.02941 1.54440 A39 1.79795 -0.00062 0.00000 -0.02271 -0.02261 1.77534 A40 2.20082 0.00028 0.00000 0.02390 0.02259 2.22340 A41 1.89450 0.00028 0.00000 0.00943 0.00825 1.90276 A42 2.02185 0.00004 0.00000 0.01596 0.01464 2.03649 A43 1.84374 -0.00018 0.00000 0.02713 0.02691 1.87065 A44 1.52579 -0.00009 0.00000 0.02016 0.02040 1.54618 A45 1.78384 0.00022 0.00000 0.00629 0.00660 1.79044 A46 2.23106 0.00013 0.00000 -0.00942 -0.01018 2.22088 A47 1.90927 -0.00031 0.00000 -0.01176 -0.01218 1.89708 A48 2.03911 0.00024 0.00000 -0.00528 -0.00586 2.03325 A49 1.84706 -0.00126 0.00000 -0.00145 -0.00173 1.84532 A50 1.85330 -0.00074 0.00000 -0.01089 -0.01151 1.84179 D1 -3.00709 -0.00005 0.00000 0.01636 0.01627 -2.99081 D2 0.60697 -0.00050 0.00000 -0.03079 -0.03096 0.57601 D3 -1.16241 -0.00023 0.00000 0.00212 0.00209 -1.16032 D4 -0.11381 -0.00004 0.00000 0.01889 0.01886 -0.09495 D5 -2.78294 -0.00049 0.00000 -0.02825 -0.02837 -2.81131 D6 1.73086 -0.00022 0.00000 0.00465 0.00467 1.73554 D7 -0.02355 0.00017 0.00000 0.03111 0.03106 0.00751 D8 2.89274 0.00005 0.00000 0.00797 0.00798 2.90072 D9 -2.91809 0.00017 0.00000 0.02892 0.02881 -2.88927 D10 -0.00180 0.00005 0.00000 0.00577 0.00573 0.00394 D11 -0.58900 0.00034 0.00000 0.02890 0.02897 -0.56003 D12 1.52363 0.00006 0.00000 0.02348 0.02358 1.54721 D13 -2.75932 0.00009 0.00000 0.02313 0.02322 -2.73611 D14 3.01120 -0.00004 0.00000 -0.01619 -0.01627 2.99493 D15 -1.15936 -0.00032 0.00000 -0.02161 -0.02166 -1.18102 D16 0.84088 -0.00029 0.00000 -0.02196 -0.02202 0.81885 D17 1.21385 0.00042 0.00000 -0.01113 -0.01120 1.20264 D18 -2.95671 0.00014 0.00000 -0.01655 -0.01659 -2.97330 D19 -0.95648 0.00017 0.00000 -0.01690 -0.01695 -0.97343 D20 0.98142 0.00006 0.00000 0.01344 0.01335 0.99476 D21 -3.05960 0.00023 0.00000 0.01905 0.01928 -3.04032 D22 -1.02416 0.00018 0.00000 0.02501 0.02509 -0.99907 D23 3.09799 -0.00007 0.00000 0.00861 0.00845 3.10644 D24 -0.94303 0.00010 0.00000 0.01422 0.01438 -0.92864 D25 1.09241 0.00006 0.00000 0.02019 0.02019 1.11260 D26 -1.13948 -0.00014 0.00000 0.01019 0.00987 -1.12961 D27 1.10268 0.00004 0.00000 0.01580 0.01580 1.11849 D28 3.13813 -0.00001 0.00000 0.02176 0.02161 -3.12345 D29 2.97688 0.00012 0.00000 0.02002 0.02015 2.99703 D30 0.06182 0.00020 0.00000 0.04268 0.04268 0.10450 D31 -0.55009 0.00034 0.00000 -0.02671 -0.02662 -0.57672 D32 2.81803 0.00041 0.00000 -0.00405 -0.00409 2.81394 D33 1.14343 0.00016 0.00000 0.00656 0.00669 1.15012 D34 -1.77163 0.00023 0.00000 0.02922 0.02922 -1.74241 D35 -1.60466 -0.00008 0.00000 0.02629 0.02628 -1.57837 D36 2.68106 -0.00014 0.00000 0.02461 0.02463 2.70569 D37 0.50702 -0.00039 0.00000 0.02518 0.02521 0.53223 D38 1.16214 0.00013 0.00000 -0.01832 -0.01827 1.14387 D39 -0.83533 0.00006 0.00000 -0.02000 -0.01993 -0.85525 D40 -3.00937 -0.00018 0.00000 -0.01943 -0.01935 -3.02872 D41 2.95850 -0.00010 0.00000 -0.01158 -0.01162 2.94688 D42 0.96104 -0.00017 0.00000 -0.01326 -0.01328 0.94776 D43 -1.21301 -0.00041 0.00000 -0.01268 -0.01270 -1.22571 D44 -1.00945 0.00012 0.00000 0.00830 0.00845 -1.00100 D45 3.02788 0.00005 0.00000 0.00720 0.00697 3.03484 D46 0.98746 -0.00020 0.00000 0.00781 0.00784 0.99530 D47 -3.12125 -0.00001 0.00000 0.00562 0.00581 -3.11545 D48 0.91608 -0.00008 0.00000 0.00452 0.00432 0.92040 D49 -1.12434 -0.00033 0.00000 0.00513 0.00519 -1.11914 D50 1.11415 -0.00011 0.00000 0.00998 0.01029 1.12443 D51 -1.13171 -0.00019 0.00000 0.00887 0.00880 -1.12291 D52 3.11106 -0.00043 0.00000 0.00948 0.00967 3.12073 D53 0.04454 -0.00010 0.00000 -0.02535 -0.02532 0.01923 D54 -2.05421 0.00021 0.00000 -0.02198 -0.02199 -2.07620 D55 2.20716 0.00030 0.00000 -0.01848 -0.01847 2.18869 D56 2.14714 -0.00036 0.00000 -0.02814 -0.02810 2.11904 D57 0.04839 -0.00005 0.00000 -0.02478 -0.02477 0.02362 D58 -1.97343 0.00004 0.00000 -0.02127 -0.02126 -1.99469 D59 -2.12136 -0.00031 0.00000 -0.02430 -0.02428 -2.14564 D60 2.06307 0.00000 0.00000 -0.02094 -0.02095 2.04212 D61 0.04125 0.00008 0.00000 -0.01743 -0.01743 0.02382 D62 2.39159 -0.00038 0.00000 0.01156 0.01138 2.40297 D63 -1.78165 -0.00006 0.00000 0.02813 0.02816 -1.75349 D64 0.31024 -0.00014 0.00000 0.02335 0.02318 0.33343 D65 -2.35122 -0.00044 0.00000 -0.06529 -0.06521 -2.41643 D66 1.80981 -0.00070 0.00000 -0.06521 -0.06535 1.74446 D67 -0.28035 -0.00046 0.00000 -0.06063 -0.06062 -0.34097 D68 0.01751 0.00014 0.00000 -0.01304 -0.01309 0.00442 D69 1.74720 -0.00007 0.00000 0.03249 0.03215 1.77935 D70 -1.89097 0.00010 0.00000 -0.02806 -0.02805 -1.91902 D71 -1.80293 0.00039 0.00000 0.03819 0.03863 -1.76430 D72 -0.07325 0.00018 0.00000 0.08372 0.08387 0.01063 D73 2.57177 0.00035 0.00000 0.02316 0.02367 2.59544 D74 1.95901 -0.00062 0.00000 -0.04852 -0.04875 1.91027 D75 -2.59449 -0.00084 0.00000 -0.00299 -0.00350 -2.59799 D76 0.05053 -0.00066 0.00000 -0.06354 -0.06370 -0.01317 D77 2.14957 -0.00034 0.00000 0.03521 0.03501 2.18459 D78 0.14534 0.00027 0.00000 0.07380 0.07383 0.21917 D79 -2.44716 -0.00072 0.00000 -0.00639 -0.00648 -2.45364 D80 -2.17170 0.00083 0.00000 -0.00463 -0.00456 -2.17626 D81 -0.22346 0.00062 0.00000 0.02440 0.02412 -0.19934 D82 2.48282 0.00075 0.00000 -0.02973 -0.02990 2.45292 Item Value Threshold Converged? Maximum Force 0.003338 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.068451 0.001800 NO RMS Displacement 0.021240 0.001200 NO Predicted change in Energy=-3.685570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818331 0.760961 1.489713 2 6 0 -1.148549 1.355555 0.286641 3 6 0 -1.088068 -1.373865 0.421585 4 6 0 -0.791363 -0.648178 1.561691 5 1 0 -0.368336 1.350571 2.284412 6 1 0 -1.034127 2.433447 0.182696 7 1 0 -0.937596 -2.452548 0.430273 8 1 0 -0.324290 -1.137146 2.412717 9 6 0 -2.091571 -0.856732 -0.589623 10 1 0 -3.084314 -1.235806 -0.311191 11 1 0 -1.884560 -1.285915 -1.579382 12 6 0 -2.136188 0.698780 -0.655052 13 1 0 -3.143923 1.042384 -0.383152 14 1 0 -1.975726 1.053315 -1.682060 15 6 0 2.581847 0.075743 0.185441 16 6 0 0.708947 0.664891 -0.893180 17 6 0 0.740003 -0.717229 -0.819211 18 1 0 2.900192 0.141663 1.229258 19 1 0 0.371657 1.270714 -1.723066 20 1 0 0.439937 -1.420694 -1.584126 21 1 0 3.458329 0.066099 -0.487685 22 8 0 1.810284 -1.097853 -0.008607 23 8 0 1.742898 1.183430 -0.121099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382016 0.000000 3 C 2.402319 2.733424 0.000000 4 C 1.411234 2.401725 1.383654 0.000000 5 H 1.087052 2.144725 3.377972 2.167089 0.000000 6 H 2.133559 1.088921 3.815181 3.384816 2.456239 7 H 3.385746 3.816646 1.089162 2.134770 4.269146 8 H 2.167677 3.378337 2.145693 1.086965 2.491413 9 C 2.926040 2.559560 1.515582 2.522338 4.012706 10 H 3.516391 3.289337 2.130966 3.018380 4.561034 11 H 3.840037 3.316793 2.155459 3.386463 4.917204 12 C 2.518061 1.514454 2.559993 2.921780 3.491501 13 H 2.999200 2.127961 3.272981 3.489263 3.861963 14 H 3.388979 2.156700 3.332336 3.849639 4.290101 15 C 3.705653 3.945126 3.952899 3.714387 3.838547 16 C 2.831958 2.306358 3.019006 3.162510 3.424586 17 C 3.153503 3.014295 2.304906 2.831703 3.890590 18 H 3.778727 4.330631 4.342279 3.789715 3.641165 19 H 3.463794 2.521339 3.704609 3.977988 4.076009 20 H 3.973833 3.705485 2.521879 3.465407 4.826884 21 H 4.762642 4.846195 4.854894 4.771793 4.896709 22 O 3.551024 3.855007 2.943076 3.071907 3.999888 23 O 3.055010 2.925123 3.853393 3.550922 3.204954 6 7 8 9 10 6 H 0.000000 7 H 4.893217 0.000000 8 H 4.269192 2.456931 0.000000 9 C 3.541178 2.217764 3.495134 0.000000 10 H 4.232092 2.576554 3.879064 1.098526 0.000000 11 H 4.202595 2.509281 4.288756 1.098487 1.746491 12 C 2.219331 3.541952 4.008092 1.557527 2.181697 13 H 2.589687 4.212374 4.529632 2.180990 2.280105 14 H 2.503734 4.222647 4.928748 2.203433 2.889346 15 C 4.316717 4.340355 3.857135 4.828154 5.837138 16 C 2.706217 3.765775 3.904340 3.201622 4.282544 17 C 3.752082 2.717882 3.428470 2.844290 3.892609 18 H 4.671877 4.700737 3.665134 5.405814 6.331249 19 H 2.638202 4.495965 4.835994 3.446479 4.496640 20 H 4.488756 2.649553 4.079118 2.777702 3.751652 21 H 5.122100 5.148824 4.916130 5.627024 6.673251 22 O 4.538431 3.094941 3.228120 3.952239 4.905882 23 O 3.060507 4.550758 4.009808 4.368630 5.402852 11 12 13 14 15 11 H 0.000000 12 C 2.203796 0.000000 13 H 2.904812 1.098873 0.000000 14 H 2.343257 1.098266 1.746987 0.000000 15 C 4.991744 4.832645 5.834564 5.021423 0.000000 16 C 3.317046 2.855284 3.904771 2.825009 2.240150 17 C 2.790985 3.210063 4.286172 3.354776 2.242882 18 H 5.728900 5.406120 6.320007 5.751649 1.093272 19 H 3.412845 2.785149 3.769192 2.357786 3.155201 20 H 2.328406 3.462914 4.511446 3.459154 3.155704 21 H 5.618381 5.632666 6.674863 5.650671 1.105175 22 O 4.019275 4.384110 5.409720 4.664959 1.417848 23 O 4.624143 3.945541 4.895874 4.035058 1.422946 16 17 18 19 20 16 C 0.000000 17 C 1.384446 0.000000 18 H 3.095168 3.098441 0.000000 19 H 1.081433 2.214622 4.047773 0.000000 20 H 2.213467 1.081664 4.050796 2.695856 0.000000 21 H 2.842900 2.848299 1.806965 3.536214 3.538845 22 O 2.258911 1.395512 2.063156 3.258700 2.112898 23 O 1.390700 2.259571 2.061086 2.110501 3.258775 21 22 23 21 H 0.000000 22 O 2.073729 0.000000 23 O 2.079788 2.285049 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812524 -0.707621 1.463693 2 6 0 1.103803 -1.366601 0.284342 3 6 0 1.110490 1.366810 0.289345 4 6 0 0.820278 0.703584 1.468500 5 1 0 0.365198 -1.247606 2.294355 6 1 0 0.961881 -2.445081 0.234468 7 1 0 0.985707 2.448055 0.249199 8 1 0 0.382476 1.243728 2.304003 9 6 0 2.080499 0.777771 -0.715196 10 1 0 3.087424 1.145167 -0.474609 11 1 0 1.863343 1.164415 -1.720195 12 6 0 2.087068 -0.779719 -0.706783 13 1 0 3.091801 -1.134646 -0.438343 14 1 0 1.897191 -1.178584 -1.712290 15 6 0 -2.596669 -0.001895 0.194357 16 6 0 -0.760775 -0.687378 -0.890942 17 6 0 -0.757702 0.697041 -0.882772 18 1 0 -2.894934 -0.010339 1.246123 19 1 0 -0.455013 -1.340022 -1.697207 20 1 0 -0.456935 1.355811 -1.686238 21 1 0 -3.486346 -0.002726 -0.461301 22 8 0 -1.801803 1.141877 -0.070720 23 8 0 -1.790559 -1.143141 -0.074934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551672 0.9969475 0.9254247 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8954747705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.020488 0.001922 -0.008503 Ang= -2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490532559 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000181600 0.000359804 0.000148624 2 6 -0.000128726 0.000347057 0.000161218 3 6 -0.000520961 0.000309419 0.000976886 4 6 -0.000263716 -0.000780475 -0.001127635 5 1 0.000000612 -0.000001091 -0.000014438 6 1 -0.000027083 -0.000003308 -0.000099719 7 1 0.000487760 0.000144120 -0.000255429 8 1 0.000023265 -0.000005295 0.000021515 9 6 0.000614869 0.000060778 0.000156621 10 1 -0.000032549 -0.000031874 0.000128129 11 1 -0.000075538 -0.000009912 0.000036119 12 6 -0.000080326 -0.000124081 0.000050829 13 1 0.000038445 0.000039498 -0.000046845 14 1 0.000092394 0.000015684 0.000063656 15 6 -0.000480950 0.001664014 0.000292661 16 6 -0.001619719 -0.001583492 -0.000084053 17 6 0.001706887 0.001152076 -0.000399173 18 1 -0.000134499 -0.000358103 0.000082643 19 1 -0.000140993 -0.000048409 0.000054492 20 1 0.000023815 0.000036158 0.000199905 21 1 -0.000408926 0.000305107 -0.000102407 22 8 -0.001423572 -0.001017092 -0.000165193 23 8 0.002531114 -0.000470584 -0.000078407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531114 RMS 0.000628627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397606 RMS 0.000252977 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00032 0.00077 0.00234 0.00498 Eigenvalues --- 0.01343 0.01382 0.01547 0.01612 0.02311 Eigenvalues --- 0.02474 0.02544 0.02794 0.03204 0.03599 Eigenvalues --- 0.03651 0.04082 0.04357 0.04694 0.04973 Eigenvalues --- 0.05215 0.05612 0.07084 0.07235 0.07476 Eigenvalues --- 0.07688 0.07874 0.08528 0.09076 0.09494 Eigenvalues --- 0.09584 0.09993 0.10589 0.10956 0.11806 Eigenvalues --- 0.11881 0.12755 0.14638 0.18536 0.18788 Eigenvalues --- 0.23006 0.25461 0.25648 0.25801 0.28564 Eigenvalues --- 0.29042 0.29929 0.30457 0.31518 0.31826 Eigenvalues --- 0.32099 0.32775 0.34079 0.34981 0.35754 Eigenvalues --- 0.35859 0.36127 0.37150 0.38006 0.38653 Eigenvalues --- 0.39383 0.40642 0.43151 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D75 D79 1 0.58014 0.55980 0.17444 -0.15942 -0.15259 D82 R21 D2 D11 D71 1 0.13921 -0.12667 -0.11996 0.11425 0.11424 RFO step: Lambda0=5.887288680D-06 Lambda=-1.69362075D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03012966 RMS(Int)= 0.00088272 Iteration 2 RMS(Cart)= 0.00107820 RMS(Int)= 0.00027913 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00027913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61163 -0.00006 0.00000 0.00097 0.00096 2.61259 R2 2.66685 0.00043 0.00000 0.00033 0.00029 2.66713 R3 2.05423 -0.00001 0.00000 0.00024 0.00024 2.05447 R4 2.05776 0.00000 0.00000 -0.00008 -0.00008 2.05768 R5 2.86190 -0.00021 0.00000 -0.00034 -0.00027 2.86163 R6 4.35838 0.00023 0.00000 0.01775 0.01771 4.37610 R7 2.61473 -0.00099 0.00000 -0.00048 -0.00050 2.61423 R8 2.05822 -0.00008 0.00000 -0.00039 -0.00039 2.05783 R9 2.86403 -0.00044 0.00000 -0.00110 -0.00106 2.86297 R10 4.35564 -0.00001 0.00000 -0.03224 -0.03226 4.32338 R11 2.05407 0.00003 0.00000 0.00027 0.00027 2.05433 R12 2.07591 0.00007 0.00000 0.00028 0.00028 2.07620 R13 2.07584 -0.00004 0.00000 -0.00052 -0.00052 2.07532 R14 2.94330 -0.00008 0.00000 -0.00042 -0.00028 2.94302 R15 2.07657 -0.00003 0.00000 -0.00019 -0.00019 2.07638 R16 2.07542 -0.00004 0.00000 0.00033 0.00033 2.07575 R17 2.06598 0.00002 0.00000 0.00190 0.00190 2.06789 R18 2.08848 -0.00026 0.00000 -0.00288 -0.00288 2.08560 R19 2.67934 0.00070 0.00000 0.00790 0.00790 2.68725 R20 2.68898 -0.00140 0.00000 -0.00588 -0.00595 2.68302 R21 2.61622 -0.00090 0.00000 -0.00265 -0.00272 2.61351 R22 2.04361 -0.00002 0.00000 -0.00085 -0.00085 2.04276 R23 2.62804 0.00119 0.00000 0.00187 0.00186 2.62990 R24 2.04405 -0.00017 0.00000 -0.00022 -0.00022 2.04383 R25 2.63714 -0.00089 0.00000 -0.00464 -0.00460 2.63254 A1 2.06982 -0.00019 0.00000 0.00032 0.00032 2.07014 A2 2.09665 0.00009 0.00000 -0.00066 -0.00066 2.09599 A3 2.09023 0.00008 0.00000 0.00019 0.00019 2.09042 A4 2.07587 0.00010 0.00000 0.00260 0.00256 2.07843 A5 2.10660 -0.00009 0.00000 0.00262 0.00249 2.10909 A6 1.69516 -0.00006 0.00000 -0.00119 -0.00110 1.69405 A7 2.02467 0.00000 0.00000 -0.00080 -0.00070 2.02397 A8 1.73450 0.00014 0.00000 0.00263 0.00264 1.73714 A9 1.64814 -0.00011 0.00000 -0.01224 -0.01234 1.63580 A10 2.07513 0.00005 0.00000 0.00067 0.00065 2.07578 A11 2.10923 -0.00003 0.00000 -0.00697 -0.00716 2.10207 A12 1.69520 0.00010 0.00000 0.01012 0.01025 1.70545 A13 2.02053 0.00004 0.00000 0.00204 0.00220 2.02273 A14 1.74860 -0.00020 0.00000 -0.01143 -0.01143 1.73717 A15 1.63961 -0.00005 0.00000 0.01093 0.01085 1.65046 A16 2.06868 0.00018 0.00000 -0.00098 -0.00098 2.06770 A17 2.09131 -0.00010 0.00000 -0.00091 -0.00091 2.09039 A18 2.09594 -0.00008 0.00000 0.00144 0.00143 2.09737 A19 1.88758 -0.00011 0.00000 -0.00381 -0.00372 1.88386 A20 1.92099 -0.00004 0.00000 0.00319 0.00328 1.92426 A21 1.96900 0.00018 0.00000 0.00044 0.00016 1.96916 A22 1.83781 0.00003 0.00000 0.00158 0.00154 1.83936 A23 1.90645 0.00002 0.00000 -0.00086 -0.00080 1.90565 A24 1.93665 -0.00009 0.00000 -0.00062 -0.00052 1.93613 A25 1.96959 -0.00009 0.00000 -0.00003 -0.00027 1.96932 A26 1.88451 0.00000 0.00000 0.00308 0.00314 1.88765 A27 1.92430 -0.00001 0.00000 -0.00253 -0.00245 1.92185 A28 1.90515 0.00011 0.00000 -0.00003 0.00003 1.90518 A29 1.93638 0.00000 0.00000 0.00067 0.00075 1.93713 A30 1.83841 -0.00001 0.00000 -0.00112 -0.00116 1.83725 A31 1.92955 0.00024 0.00000 -0.00046 -0.00049 1.92906 A32 1.91669 -0.00023 0.00000 -0.00485 -0.00450 1.91219 A33 1.90755 0.00023 0.00000 0.00560 0.00597 1.91352 A34 1.91877 -0.00004 0.00000 -0.00275 -0.00238 1.91638 A35 1.92108 -0.00045 0.00000 -0.00610 -0.00572 1.91536 A36 1.86923 0.00026 0.00000 0.00885 0.00735 1.87658 A37 1.86470 0.00022 0.00000 -0.00223 -0.00223 1.86247 A38 1.54440 -0.00007 0.00000 -0.00626 -0.00629 1.53811 A39 1.77534 0.00010 0.00000 0.01544 0.01571 1.79106 A40 2.22340 -0.00004 0.00000 0.00163 0.00171 2.22511 A41 1.90276 -0.00016 0.00000 0.00172 0.00122 1.90398 A42 2.03649 0.00008 0.00000 -0.00628 -0.00595 2.03054 A43 1.87065 -0.00004 0.00000 0.00369 0.00365 1.87429 A44 1.54618 0.00003 0.00000 0.00834 0.00835 1.55453 A45 1.79044 -0.00040 0.00000 -0.00260 -0.00223 1.78821 A46 2.22088 -0.00005 0.00000 -0.00578 -0.00571 2.21518 A47 1.89708 0.00043 0.00000 0.00606 0.00559 1.90267 A48 2.03325 -0.00019 0.00000 -0.00638 -0.00617 2.02708 A49 1.84532 -0.00025 0.00000 0.00982 0.00800 1.85333 A50 1.84179 -0.00019 0.00000 0.01440 0.01248 1.85427 D1 -2.99081 0.00009 0.00000 0.00789 0.00790 -2.98291 D2 0.57601 0.00005 0.00000 -0.00367 -0.00371 0.57231 D3 -1.16032 0.00024 0.00000 0.01098 0.01105 -1.14927 D4 -0.09495 -0.00001 0.00000 0.00724 0.00725 -0.08771 D5 -2.81131 -0.00006 0.00000 -0.00432 -0.00436 -2.81568 D6 1.73554 0.00014 0.00000 0.01033 0.01039 1.74593 D7 0.00751 -0.00004 0.00000 -0.00300 -0.00298 0.00453 D8 2.90072 -0.00007 0.00000 -0.00482 -0.00481 2.89591 D9 -2.88927 0.00006 0.00000 -0.00223 -0.00221 -2.89148 D10 0.00394 0.00003 0.00000 -0.00404 -0.00403 -0.00010 D11 -0.56003 -0.00001 0.00000 0.02801 0.02802 -0.53201 D12 1.54721 0.00008 0.00000 0.03006 0.03004 1.57725 D13 -2.73611 0.00006 0.00000 0.02910 0.02912 -2.70699 D14 2.99493 -0.00008 0.00000 0.01601 0.01603 3.01095 D15 -1.18102 0.00001 0.00000 0.01806 0.01805 -1.16298 D16 0.81885 -0.00001 0.00000 0.01710 0.01712 0.83597 D17 1.20264 -0.00017 0.00000 0.01953 0.01954 1.22218 D18 -2.97330 -0.00009 0.00000 0.02158 0.02156 -2.95175 D19 -0.97343 -0.00010 0.00000 0.02062 0.02063 -0.95280 D20 0.99476 -0.00010 0.00000 0.00497 0.00487 0.99963 D21 -3.04032 -0.00012 0.00000 0.00394 0.00395 -3.03637 D22 -0.99907 -0.00004 0.00000 -0.00269 -0.00240 -1.00147 D23 3.10644 0.00003 0.00000 0.00801 0.00789 3.11433 D24 -0.92864 0.00000 0.00000 0.00698 0.00697 -0.92167 D25 1.11260 0.00008 0.00000 0.00035 0.00063 1.11323 D26 -1.12961 0.00003 0.00000 0.00488 0.00485 -1.12476 D27 1.11849 0.00000 0.00000 0.00384 0.00393 1.12242 D28 -3.12345 0.00008 0.00000 -0.00278 -0.00241 -3.12586 D29 2.99703 -0.00016 0.00000 -0.00338 -0.00338 2.99364 D30 0.10450 -0.00012 0.00000 -0.00121 -0.00120 0.10329 D31 -0.57672 0.00001 0.00000 -0.01400 -0.01393 -0.59065 D32 2.81394 0.00005 0.00000 -0.01183 -0.01175 2.80219 D33 1.15012 0.00001 0.00000 0.00374 0.00365 1.15377 D34 -1.74241 0.00004 0.00000 0.00590 0.00583 -1.73658 D35 -1.57837 -0.00002 0.00000 0.04123 0.04122 -1.53716 D36 2.70569 0.00002 0.00000 0.03976 0.03972 2.74540 D37 0.53223 0.00005 0.00000 0.03781 0.03777 0.57000 D38 1.14387 0.00015 0.00000 0.03069 0.03070 1.17457 D39 -0.85525 0.00019 0.00000 0.02922 0.02920 -0.82605 D40 -3.02872 0.00022 0.00000 0.02727 0.02726 -3.00146 D41 2.94688 -0.00010 0.00000 0.02379 0.02381 2.97069 D42 0.94776 -0.00005 0.00000 0.02233 0.02231 0.97007 D43 -1.22571 -0.00003 0.00000 0.02038 0.02037 -1.20534 D44 -1.00100 -0.00003 0.00000 0.00867 0.00873 -0.99227 D45 3.03484 0.00003 0.00000 0.01091 0.01084 3.04568 D46 0.99530 0.00025 0.00000 0.01571 0.01539 1.01069 D47 -3.11545 -0.00006 0.00000 0.00800 0.00811 -3.10734 D48 0.92040 0.00000 0.00000 0.01023 0.01021 0.93061 D49 -1.11914 0.00022 0.00000 0.01503 0.01477 -1.10438 D50 1.12443 -0.00005 0.00000 0.00524 0.00529 1.12972 D51 -1.12291 0.00000 0.00000 0.00748 0.00739 -1.11552 D52 3.12073 0.00023 0.00000 0.01228 0.01194 3.13268 D53 0.01923 0.00000 0.00000 -0.04157 -0.04159 -0.02237 D54 -2.07620 -0.00002 0.00000 -0.04542 -0.04541 -2.12160 D55 2.18869 -0.00007 0.00000 -0.04442 -0.04445 2.14424 D56 2.11904 0.00000 0.00000 -0.04670 -0.04673 2.07230 D57 0.02362 -0.00002 0.00000 -0.05054 -0.05055 -0.02693 D58 -1.99469 -0.00008 0.00000 -0.04955 -0.04959 -2.04428 D59 -2.14564 0.00000 0.00000 -0.04564 -0.04563 -2.19127 D60 2.04212 -0.00002 0.00000 -0.04948 -0.04944 1.99268 D61 0.02382 -0.00008 0.00000 -0.04849 -0.04849 -0.02467 D62 2.40297 0.00026 0.00000 -0.08831 -0.08855 2.31442 D63 -1.75349 0.00038 0.00000 -0.09383 -0.09360 -1.84709 D64 0.33343 -0.00003 0.00000 -0.09747 -0.09748 0.23595 D65 -2.41643 0.00036 0.00000 0.09874 0.09894 -2.31750 D66 1.74446 0.00020 0.00000 0.09958 0.09936 1.84382 D67 -0.34097 0.00035 0.00000 0.10106 0.10110 -0.23987 D68 0.00442 -0.00001 0.00000 -0.00903 -0.00905 -0.00463 D69 1.77935 -0.00004 0.00000 0.00253 0.00248 1.78183 D70 -1.91902 0.00028 0.00000 -0.01055 -0.01079 -1.92980 D71 -1.76430 -0.00009 0.00000 0.00048 0.00048 -1.76383 D72 0.01063 -0.00011 0.00000 0.01205 0.01201 0.02263 D73 2.59544 0.00020 0.00000 -0.00104 -0.00126 2.59418 D74 1.91027 0.00013 0.00000 0.00837 0.00846 1.91873 D75 -2.59799 0.00011 0.00000 0.01994 0.01999 -2.57800 D76 -0.01317 0.00043 0.00000 0.00685 0.00673 -0.00645 D77 2.18459 -0.00016 0.00000 -0.06048 -0.06074 2.12385 D78 0.21917 -0.00040 0.00000 -0.06572 -0.06600 0.15317 D79 -2.45364 -0.00017 0.00000 -0.06117 -0.06135 -2.51499 D80 -2.17626 -0.00004 0.00000 0.05125 0.05139 -2.12487 D81 -0.19934 -0.00010 0.00000 0.05655 0.05663 -0.14271 D82 2.45292 0.00020 0.00000 0.04471 0.04460 2.49753 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.185607 0.001800 NO RMS Displacement 0.030076 0.001200 NO Predicted change in Energy=-9.121038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809229 0.762114 1.488388 2 6 0 -1.150986 1.358877 0.289037 3 6 0 -1.064607 -1.369840 0.412800 4 6 0 -0.767036 -0.647104 1.554235 5 1 0 -0.361442 1.353336 2.283308 6 1 0 -1.042228 2.437252 0.184460 7 1 0 -0.900362 -2.446338 0.413095 8 1 0 -0.286919 -1.133849 2.399436 9 6 0 -2.095042 -0.858055 -0.572878 10 1 0 -3.080050 -1.225888 -0.254212 11 1 0 -1.925557 -1.300027 -1.563840 12 6 0 -2.131628 0.696678 -0.655936 13 1 0 -3.141519 1.047671 -0.402513 14 1 0 -1.955704 1.039997 -1.684408 15 6 0 2.563459 0.069540 0.204062 16 6 0 0.704765 0.668122 -0.911654 17 6 0 0.731055 -0.712956 -0.843500 18 1 0 2.801973 0.124214 1.270630 19 1 0 0.357339 1.279827 -1.732408 20 1 0 0.423870 -1.407409 -1.613644 21 1 0 3.487564 0.062532 -0.399287 22 8 0 1.809762 -1.108060 -0.055491 23 8 0 1.759672 1.180953 -0.162685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382522 0.000000 3 C 2.401528 2.732887 0.000000 4 C 1.411387 2.402521 1.383391 0.000000 5 H 1.087177 2.144884 3.377710 2.167444 0.000000 6 H 2.135557 1.088879 3.813999 3.386040 2.458354 7 H 3.385074 3.815477 1.088956 2.134764 4.269150 8 H 2.167370 3.378473 2.146442 1.087105 2.491009 9 C 2.920117 2.559087 1.515018 2.516488 4.006671 10 H 3.485030 3.270691 2.127824 2.992575 4.525730 11 H 3.848988 3.332099 2.157131 3.389819 4.928218 12 C 2.520148 1.514312 2.559536 2.924503 3.493410 13 H 3.016061 2.130097 3.289780 3.512733 3.877614 14 H 3.385005 2.154934 3.316572 3.840319 4.287496 15 C 3.674803 3.932774 3.908739 3.664525 3.811356 16 C 2.839228 2.315732 3.006351 3.158581 3.437164 17 C 3.160065 3.019472 2.287835 2.828029 3.903849 18 H 3.673570 4.256031 4.233026 3.662402 3.541673 19 H 3.464452 2.523396 3.693857 3.972317 4.080198 20 H 3.981202 3.708464 2.514647 3.468685 4.839902 21 H 4.745014 4.865228 4.840809 4.735130 4.865936 22 O 3.569346 3.869173 2.924008 3.073042 4.030208 23 O 3.082324 2.950870 3.848932 3.560036 3.242178 6 7 8 9 10 6 H 0.000000 7 H 4.890997 0.000000 8 H 4.269587 2.458554 0.000000 9 C 3.541331 2.218568 3.489989 0.000000 10 H 4.214706 2.585698 3.853816 1.098676 0.000000 11 H 4.219488 2.504661 4.291888 1.098212 1.747419 12 C 2.218706 3.540818 4.011119 1.557380 2.181088 13 H 2.585053 4.230378 4.556170 2.180809 2.279219 14 H 2.505879 4.203308 4.918153 2.203977 2.905830 15 C 4.313632 4.286185 3.793740 4.813075 5.808385 16 C 2.717218 3.745832 3.897930 3.206697 4.283028 17 C 3.758330 2.691684 3.424916 2.842730 3.890357 18 H 4.616036 4.588069 3.521104 5.323920 6.224637 19 H 2.640606 4.479876 4.828356 3.453870 4.503255 20 H 4.490439 2.634508 4.084711 2.780270 3.762773 21 H 5.147724 5.119402 4.848803 5.660662 6.694372 22 O 4.556386 3.058648 3.228529 3.946857 4.895266 23 O 3.090216 4.534814 4.013889 4.380026 5.405938 11 12 13 14 15 11 H 0.000000 12 C 2.203086 0.000000 13 H 2.887720 1.098772 0.000000 14 H 2.343322 1.098441 1.746273 0.000000 15 C 5.015222 4.814222 5.819918 4.993089 0.000000 16 C 3.349262 2.848040 3.898357 2.795270 2.248970 17 C 2.814450 3.196436 4.276810 3.316421 2.251086 18 H 5.693173 5.327268 6.243178 5.675068 1.094278 19 H 3.449010 2.773771 3.750269 2.325938 3.175166 20 H 2.352407 3.446006 4.495137 3.414261 3.172266 21 H 5.702160 5.660682 6.701884 5.677688 1.103653 22 O 4.032936 4.376319 5.411356 4.631010 1.422029 23 O 4.658262 3.952218 4.908865 4.017403 1.419795 16 17 18 19 20 16 C 0.000000 17 C 1.383009 0.000000 18 H 3.075139 3.075564 0.000000 19 H 1.080983 2.213822 4.041028 0.000000 20 H 2.208964 1.081549 4.039836 2.690681 0.000000 21 H 2.893653 2.897766 1.806228 3.613492 3.608546 22 O 2.260278 1.393080 2.064359 3.259384 2.106690 23 O 1.391682 2.260189 2.063366 2.107212 3.254115 21 22 23 21 H 0.000000 22 O 2.074488 0.000000 23 O 2.071824 2.292069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814307 -0.712303 1.465526 2 6 0 1.114394 -1.368028 0.285975 3 6 0 1.086948 1.364717 0.291221 4 6 0 0.802594 0.699028 1.470107 5 1 0 0.374047 -1.258513 2.296055 6 1 0 0.981060 -2.447347 0.231662 7 1 0 0.944833 2.443489 0.247879 8 1 0 0.353319 1.232396 2.304053 9 6 0 2.082320 0.788366 -0.694849 10 1 0 3.082137 1.148460 -0.415947 11 1 0 1.897779 1.190240 -1.700091 12 6 0 2.085028 -0.768938 -0.710067 13 1 0 3.093407 -1.130200 -0.465197 14 1 0 1.877059 -1.152922 -1.717974 15 6 0 -2.573841 -0.003968 0.231470 16 6 0 -0.755583 -0.690515 -0.900101 17 6 0 -0.751919 0.692467 -0.892348 18 1 0 -2.787318 -0.006923 1.304719 19 1 0 -0.440892 -1.344773 -1.701001 20 1 0 -0.449472 1.345894 -1.699384 21 1 0 -3.512062 -0.003394 -0.349727 22 8 0 -1.802753 1.144693 -0.097418 23 8 0 -1.802170 -1.147364 -0.104663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9490014 0.9996769 0.9285367 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0703545816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001649 0.000507 -0.001268 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490544845 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000176386 0.000044890 -0.000093363 2 6 0.000407924 -0.000145489 -0.000171272 3 6 -0.000344596 -0.000032559 0.000119070 4 6 0.000156949 0.000062124 0.000110122 5 1 -0.000043934 0.000009364 0.000031795 6 1 -0.000055091 0.000019032 0.000106118 7 1 0.000174100 0.000018715 -0.000112782 8 1 0.000021827 -0.000007643 -0.000015853 9 6 0.000050342 -0.000052886 0.000039477 10 1 -0.000027829 0.000004282 -0.000073851 11 1 0.000054102 -0.000052050 0.000007109 12 6 -0.000142692 0.000118797 -0.000018371 13 1 -0.000002094 0.000032955 0.000028861 14 1 -0.000049914 -0.000008004 0.000006187 15 6 0.000427900 -0.001008736 -0.000353661 16 6 0.000268235 0.000236321 0.000500856 17 6 0.000385574 -0.000261421 -0.000331442 18 1 0.000081787 0.000056429 -0.000116112 19 1 0.000169348 -0.000063052 -0.000111220 20 1 -0.000194175 -0.000049676 0.000087512 21 1 0.000367903 -0.000108651 0.000091139 22 8 -0.000267789 0.000698545 0.000250516 23 8 -0.001261490 0.000488711 0.000019165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261490 RMS 0.000277391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859161 RMS 0.000113386 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00006 0.00135 0.00285 0.00498 Eigenvalues --- 0.01343 0.01382 0.01548 0.01612 0.02310 Eigenvalues --- 0.02474 0.02544 0.02795 0.03205 0.03600 Eigenvalues --- 0.03652 0.04083 0.04357 0.04700 0.04976 Eigenvalues --- 0.05216 0.05615 0.07086 0.07236 0.07476 Eigenvalues --- 0.07689 0.07880 0.08530 0.09081 0.09510 Eigenvalues --- 0.09627 0.10021 0.10590 0.10962 0.11806 Eigenvalues --- 0.11879 0.12791 0.14647 0.18573 0.18798 Eigenvalues --- 0.23227 0.25542 0.25742 0.25879 0.28570 Eigenvalues --- 0.29385 0.29934 0.30459 0.31520 0.31854 Eigenvalues --- 0.32175 0.32778 0.34085 0.34983 0.35755 Eigenvalues --- 0.35861 0.36128 0.37238 0.38049 0.38661 Eigenvalues --- 0.39394 0.40658 0.43181 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D75 D79 1 0.57926 0.56081 0.17449 -0.15885 -0.15167 D82 R21 D2 D71 D11 1 0.13970 -0.12696 -0.12010 0.11456 0.11388 RFO step: Lambda0=2.120365868D-08 Lambda=-6.36603026D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01440738 RMS(Int)= 0.00022296 Iteration 2 RMS(Cart)= 0.00027134 RMS(Int)= 0.00006963 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61259 -0.00009 0.00000 0.00047 0.00047 2.61306 R2 2.66713 -0.00002 0.00000 0.00005 0.00004 2.66717 R3 2.05447 0.00001 0.00000 -0.00018 -0.00018 2.05429 R4 2.05768 0.00000 0.00000 0.00010 0.00010 2.05779 R5 2.86163 0.00007 0.00000 0.00060 0.00062 2.86226 R6 4.37610 -0.00004 0.00000 -0.02462 -0.02463 4.35147 R7 2.61423 0.00008 0.00000 -0.00104 -0.00104 2.61319 R8 2.05783 0.00001 0.00000 -0.00003 -0.00003 2.05780 R9 2.86297 -0.00002 0.00000 -0.00048 -0.00047 2.86250 R10 4.32338 0.00001 0.00000 0.02625 0.02625 4.34963 R11 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R12 2.07620 0.00000 0.00000 0.00010 0.00010 2.07630 R13 2.07532 0.00002 0.00000 0.00016 0.00016 2.07548 R14 2.94302 0.00009 0.00000 0.00036 0.00040 2.94342 R15 2.07638 0.00002 0.00000 -0.00008 -0.00008 2.07630 R16 2.07575 -0.00002 0.00000 -0.00014 -0.00014 2.07561 R17 2.06789 -0.00009 0.00000 -0.00107 -0.00107 2.06681 R18 2.08560 0.00026 0.00000 0.00148 0.00148 2.08708 R19 2.68725 -0.00040 0.00000 -0.00234 -0.00236 2.68488 R20 2.68302 0.00086 0.00000 0.00168 0.00167 2.68469 R21 2.61351 0.00009 0.00000 0.00068 0.00067 2.61418 R22 2.04276 -0.00001 0.00000 0.00070 0.00070 2.04346 R23 2.62990 -0.00045 0.00000 0.00160 0.00162 2.63151 R24 2.04383 0.00003 0.00000 -0.00024 -0.00024 2.04360 R25 2.63254 -0.00020 0.00000 -0.00052 -0.00052 2.63202 A1 2.07014 0.00004 0.00000 -0.00100 -0.00099 2.06915 A2 2.09599 -0.00002 0.00000 0.00056 0.00056 2.09655 A3 2.09042 -0.00002 0.00000 -0.00007 -0.00008 2.09034 A4 2.07843 -0.00004 0.00000 -0.00150 -0.00152 2.07691 A5 2.10909 0.00001 0.00000 -0.00210 -0.00215 2.10694 A6 1.69405 0.00003 0.00000 0.00393 0.00396 1.69801 A7 2.02397 0.00000 0.00000 -0.00039 -0.00038 2.02359 A8 1.73714 0.00002 0.00000 -0.00087 -0.00087 1.73627 A9 1.63580 0.00003 0.00000 0.00684 0.00682 1.64262 A10 2.07578 0.00001 0.00000 0.00088 0.00085 2.07663 A11 2.10207 0.00002 0.00000 0.00325 0.00319 2.10526 A12 1.70545 0.00000 0.00000 -0.00669 -0.00666 1.69879 A13 2.02273 0.00000 0.00000 0.00072 0.00073 2.02346 A14 1.73717 -0.00008 0.00000 0.00132 0.00132 1.73849 A15 1.65046 0.00000 0.00000 -0.00576 -0.00577 1.64468 A16 2.06770 -0.00004 0.00000 0.00122 0.00123 2.06894 A17 2.09039 0.00003 0.00000 -0.00001 -0.00002 2.09038 A18 2.09737 0.00002 0.00000 -0.00051 -0.00052 2.09685 A19 1.88386 0.00003 0.00000 0.00146 0.00148 1.88534 A20 1.92426 -0.00003 0.00000 -0.00113 -0.00112 1.92314 A21 1.96916 -0.00001 0.00000 0.00021 0.00018 1.96933 A22 1.83936 -0.00001 0.00000 -0.00085 -0.00086 1.83850 A23 1.90565 -0.00001 0.00000 -0.00009 -0.00009 1.90557 A24 1.93613 0.00003 0.00000 0.00037 0.00039 1.93652 A25 1.96932 -0.00005 0.00000 -0.00008 -0.00011 1.96921 A26 1.88765 0.00001 0.00000 -0.00114 -0.00113 1.88652 A27 1.92185 0.00001 0.00000 0.00054 0.00055 1.92240 A28 1.90518 0.00003 0.00000 0.00043 0.00043 1.90561 A29 1.93713 0.00001 0.00000 -0.00046 -0.00045 1.93668 A30 1.83725 -0.00002 0.00000 0.00075 0.00075 1.83800 A31 1.92906 -0.00019 0.00000 0.00049 0.00048 1.92955 A32 1.91219 0.00004 0.00000 -0.00007 0.00003 1.91222 A33 1.91352 -0.00007 0.00000 -0.00138 -0.00128 1.91224 A34 1.91638 0.00015 0.00000 0.00147 0.00156 1.91795 A35 1.91536 0.00036 0.00000 0.00232 0.00241 1.91777 A36 1.87658 -0.00029 0.00000 -0.00293 -0.00331 1.87327 A37 1.86247 -0.00001 0.00000 0.00523 0.00522 1.86769 A38 1.53811 0.00004 0.00000 0.00665 0.00666 1.54477 A39 1.79106 -0.00004 0.00000 -0.00475 -0.00467 1.78638 A40 2.22511 -0.00004 0.00000 -0.00380 -0.00381 2.22130 A41 1.90398 0.00007 0.00000 -0.00195 -0.00206 1.90192 A42 2.03054 -0.00003 0.00000 0.00159 0.00165 2.03219 A43 1.87429 -0.00001 0.00000 -0.00539 -0.00540 1.86890 A44 1.55453 -0.00007 0.00000 -0.00707 -0.00705 1.54748 A45 1.78821 -0.00001 0.00000 -0.00237 -0.00229 1.78592 A46 2.21518 0.00009 0.00000 0.00479 0.00476 2.21994 A47 1.90267 -0.00006 0.00000 -0.00053 -0.00069 1.90199 A48 2.02708 0.00003 0.00000 0.00437 0.00439 2.03146 A49 1.85333 0.00026 0.00000 -0.00406 -0.00455 1.84878 A50 1.85427 -0.00005 0.00000 -0.00495 -0.00540 1.84887 D1 -2.98291 -0.00001 0.00000 -0.00422 -0.00421 -2.98712 D2 0.57231 0.00008 0.00000 0.00683 0.00682 0.57913 D3 -1.14927 0.00002 0.00000 -0.00326 -0.00325 -1.15252 D4 -0.08771 -0.00003 0.00000 -0.00654 -0.00654 -0.09424 D5 -2.81568 0.00006 0.00000 0.00451 0.00449 -2.81118 D6 1.74593 0.00000 0.00000 -0.00559 -0.00557 1.74036 D7 0.00453 -0.00006 0.00000 -0.00482 -0.00482 -0.00029 D8 2.89591 -0.00005 0.00000 -0.00178 -0.00179 2.89412 D9 -2.89148 -0.00004 0.00000 -0.00260 -0.00259 -2.89407 D10 -0.00010 -0.00003 0.00000 0.00044 0.00044 0.00034 D11 -0.53201 -0.00005 0.00000 -0.01321 -0.01321 -0.54522 D12 1.57725 -0.00004 0.00000 -0.01351 -0.01351 1.56374 D13 -2.70699 -0.00004 0.00000 -0.01296 -0.01296 -2.71995 D14 3.01095 0.00004 0.00000 -0.00226 -0.00225 3.00870 D15 -1.16298 0.00005 0.00000 -0.00256 -0.00256 -1.16553 D16 0.83597 0.00005 0.00000 -0.00201 -0.00200 0.83397 D17 1.22218 0.00000 0.00000 -0.00472 -0.00471 1.21747 D18 -2.95175 0.00002 0.00000 -0.00501 -0.00502 -2.95676 D19 -0.95280 0.00001 0.00000 -0.00446 -0.00446 -0.95726 D20 0.99963 0.00003 0.00000 -0.00129 -0.00131 0.99832 D21 -3.03637 0.00000 0.00000 -0.00189 -0.00187 -3.03824 D22 -1.00147 -0.00002 0.00000 0.00094 0.00101 -1.00046 D23 3.11433 0.00001 0.00000 -0.00200 -0.00204 3.11230 D24 -0.92167 -0.00003 0.00000 -0.00261 -0.00259 -0.92427 D25 1.11323 -0.00005 0.00000 0.00023 0.00029 1.11352 D26 -1.12476 0.00001 0.00000 -0.00102 -0.00105 -1.12581 D27 1.12242 -0.00002 0.00000 -0.00163 -0.00160 1.12082 D28 -3.12586 -0.00005 0.00000 0.00120 0.00128 -3.12458 D29 2.99364 -0.00006 0.00000 -0.00362 -0.00362 2.99002 D30 0.10329 -0.00007 0.00000 -0.00674 -0.00674 0.09655 D31 -0.59065 0.00002 0.00000 0.00885 0.00886 -0.58178 D32 2.80219 0.00001 0.00000 0.00573 0.00574 2.80793 D33 1.15377 0.00003 0.00000 -0.00134 -0.00136 1.15241 D34 -1.73658 0.00002 0.00000 -0.00446 -0.00448 -1.74106 D35 -1.53716 -0.00002 0.00000 -0.01623 -0.01624 -1.55339 D36 2.74540 0.00000 0.00000 -0.01544 -0.01545 2.72996 D37 0.57000 -0.00001 0.00000 -0.01522 -0.01523 0.55477 D38 1.17457 0.00006 0.00000 -0.00411 -0.00411 1.17046 D39 -0.82605 0.00007 0.00000 -0.00332 -0.00332 -0.82937 D40 -3.00146 0.00006 0.00000 -0.00310 -0.00310 -3.00456 D41 2.97069 -0.00003 0.00000 -0.00546 -0.00546 2.96523 D42 0.97007 -0.00001 0.00000 -0.00467 -0.00467 0.96540 D43 -1.20534 -0.00002 0.00000 -0.00444 -0.00445 -1.20979 D44 -0.99227 0.00004 0.00000 -0.00235 -0.00233 -0.99460 D45 3.04568 -0.00003 0.00000 -0.00351 -0.00354 3.04214 D46 1.01069 -0.00004 0.00000 -0.00610 -0.00618 1.00451 D47 -3.10734 0.00005 0.00000 -0.00175 -0.00172 -3.10905 D48 0.93061 -0.00001 0.00000 -0.00291 -0.00292 0.92769 D49 -1.10438 -0.00002 0.00000 -0.00550 -0.00557 -1.10995 D50 1.12972 0.00006 0.00000 -0.00140 -0.00138 1.12834 D51 -1.11552 0.00000 0.00000 -0.00256 -0.00258 -1.11810 D52 3.13268 -0.00001 0.00000 -0.00515 -0.00523 3.12745 D53 -0.02237 0.00002 0.00000 0.01629 0.01629 -0.00608 D54 -2.12160 0.00002 0.00000 0.01749 0.01749 -2.10411 D55 2.14424 0.00001 0.00000 0.01658 0.01658 2.16082 D56 2.07230 0.00005 0.00000 0.01821 0.01821 2.09051 D57 -0.02693 0.00004 0.00000 0.01941 0.01941 -0.00752 D58 -2.04428 0.00004 0.00000 0.01851 0.01850 -2.02577 D59 -2.19127 0.00005 0.00000 0.01734 0.01733 -2.17394 D60 1.99268 0.00004 0.00000 0.01853 0.01854 2.01121 D61 -0.02467 0.00003 0.00000 0.01763 0.01763 -0.00704 D62 2.31442 0.00000 0.00000 0.04833 0.04827 2.36270 D63 -1.84709 -0.00012 0.00000 0.04984 0.04989 -1.79719 D64 0.23595 0.00022 0.00000 0.05173 0.05172 0.28767 D65 -2.31750 -0.00005 0.00000 -0.04655 -0.04649 -2.36398 D66 1.84382 0.00000 0.00000 -0.04776 -0.04781 1.79601 D67 -0.23987 -0.00021 0.00000 -0.04911 -0.04909 -0.28896 D68 -0.00463 -0.00004 0.00000 0.00257 0.00257 -0.00206 D69 1.78183 -0.00010 0.00000 -0.00910 -0.00913 1.77270 D70 -1.92980 0.00001 0.00000 0.00816 0.00811 -1.92169 D71 -1.76383 -0.00006 0.00000 -0.00900 -0.00898 -1.77280 D72 0.02263 -0.00012 0.00000 -0.02067 -0.02068 0.00195 D73 2.59418 -0.00001 0.00000 -0.00341 -0.00344 2.59075 D74 1.91873 -0.00005 0.00000 -0.00126 -0.00123 1.91750 D75 -2.57800 -0.00012 0.00000 -0.01293 -0.01293 -2.59093 D76 -0.00645 -0.00001 0.00000 0.00433 0.00432 -0.00213 D77 2.12385 0.00012 0.00000 0.03058 0.03052 2.15437 D78 0.15317 0.00013 0.00000 0.02769 0.02763 0.18080 D79 -2.51499 0.00014 0.00000 0.03619 0.03618 -2.47881 D80 -2.12487 -0.00015 0.00000 -0.02733 -0.02728 -2.15215 D81 -0.14271 -0.00020 0.00000 -0.03474 -0.03471 -0.17741 D82 2.49753 -0.00007 0.00000 -0.01918 -0.01919 2.47834 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.094573 0.001800 NO RMS Displacement 0.014441 0.001200 NO Predicted change in Energy=-3.268620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815310 0.760646 1.489527 2 6 0 -1.147022 1.355781 0.286267 3 6 0 -1.077758 -1.373198 0.418440 4 6 0 -0.779338 -0.648649 1.557835 5 1 0 -0.368445 1.351154 2.285365 6 1 0 -1.036635 2.434127 0.182537 7 1 0 -0.914924 -2.449892 0.420101 8 1 0 -0.305246 -1.136006 2.406072 9 6 0 -2.095216 -0.858570 -0.578790 10 1 0 -3.084781 -1.227745 -0.276010 11 1 0 -1.911612 -1.297831 -1.568533 12 6 0 -2.131302 0.696611 -0.657566 13 1 0 -3.139686 1.047919 -0.398814 14 1 0 -1.958797 1.042106 -1.685810 15 6 0 2.572645 0.073522 0.194455 16 6 0 0.703825 0.669263 -0.899258 17 6 0 0.736881 -0.712157 -0.833775 18 1 0 2.852019 0.129507 1.250400 19 1 0 0.364712 1.277715 -1.726368 20 1 0 0.430242 -1.410484 -1.600449 21 1 0 3.473078 0.066210 -0.445029 22 8 0 1.808181 -1.102131 -0.033688 23 8 0 1.751642 1.183690 -0.139912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.401957 2.733055 0.000000 4 C 1.411408 2.402044 1.382841 0.000000 5 H 1.087081 2.145366 3.377961 2.167335 0.000000 6 H 2.134888 1.088934 3.814848 3.385433 2.457884 7 H 3.385432 3.815092 1.088939 2.134784 4.269168 8 H 2.167374 3.378040 2.145627 1.087099 2.490888 9 C 2.921978 2.559442 1.514771 2.518089 4.008491 10 H 3.495900 3.278060 2.128746 3.002234 4.537603 11 H 3.845899 3.326641 2.156167 3.387870 4.924532 12 C 2.519116 1.514640 2.559659 2.923275 3.492411 13 H 3.008501 2.129513 3.283483 3.504007 3.869954 14 H 3.386672 2.155565 3.322317 3.843307 4.288934 15 C 3.691557 3.935547 3.933015 3.690004 3.828088 16 C 2.832387 2.302696 3.013637 3.158160 3.428784 17 C 3.158509 3.013295 2.301723 2.832447 3.899747 18 H 3.728917 4.292508 4.288755 3.726499 3.596521 19 H 3.464361 2.518360 3.702466 3.975641 4.078838 20 H 3.976577 3.701308 2.520192 3.466734 4.833642 21 H 4.755526 4.852124 4.850524 4.754528 4.885022 22 O 3.559892 3.857061 2.933690 3.071457 4.016754 23 O 3.069736 2.934875 3.854210 3.556075 3.225644 6 7 8 9 10 6 H 0.000000 7 H 4.891309 0.000000 8 H 4.269062 2.458066 0.000000 9 C 3.541478 2.218824 3.491471 0.000000 10 H 4.220720 2.585825 3.863651 1.098729 0.000000 11 H 4.214184 2.505055 4.289998 1.098295 1.746956 12 C 2.218791 3.541387 4.009843 1.557592 2.181250 13 H 2.585027 4.225503 4.546533 2.181286 2.279637 14 H 2.505759 4.209345 4.921575 2.203786 2.899586 15 C 4.312714 4.310647 3.825763 4.822409 5.824183 16 C 2.704484 3.753690 3.899029 3.204935 4.282595 17 C 3.751980 2.705622 3.429619 2.847320 3.896413 18 H 4.644700 4.640318 3.592411 5.366318 6.278348 19 H 2.635334 4.487745 4.832386 3.454257 4.503318 20 H 4.484620 2.640543 4.082707 2.779629 3.760708 21 H 5.132094 5.131646 4.883630 5.646151 6.686435 22 O 4.543661 3.072082 3.228026 3.948793 4.900569 23 O 3.072793 4.541708 4.011709 4.377414 5.405972 11 12 13 14 15 11 H 0.000000 12 C 2.203616 0.000000 13 H 2.894642 1.098730 0.000000 14 H 2.343349 1.098367 1.746680 0.000000 15 C 5.009720 4.820923 5.825130 5.000751 0.000000 16 C 3.340344 2.845542 3.894407 2.801291 2.245796 17 C 2.810231 3.200336 4.279583 3.327173 2.246013 18 H 5.716279 5.366137 6.282031 5.709476 1.093711 19 H 3.440930 2.776708 3.754466 2.335776 3.164586 20 H 2.344780 3.448244 4.498007 3.424908 3.164466 21 H 5.667253 5.643728 6.685398 5.656605 1.104434 22 O 4.028760 4.375411 5.407164 4.638683 1.420780 23 O 4.649552 3.947463 4.900056 4.022089 1.420676 16 17 18 19 20 16 C 0.000000 17 C 1.383366 0.000000 18 H 3.086600 3.086420 0.000000 19 H 1.081352 2.212425 4.045519 0.000000 20 H 2.211756 1.081424 4.045233 2.691944 0.000000 21 H 2.870324 2.871194 1.806710 3.573725 3.574139 22 O 2.259790 1.392804 2.062864 3.257673 2.109156 23 O 1.392537 2.259518 2.062790 2.109326 3.257147 21 22 23 21 H 0.000000 22 O 2.075116 0.000000 23 O 2.074898 2.288986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813802 -0.706622 1.466563 2 6 0 1.104171 -1.366640 0.286684 3 6 0 1.101978 1.366413 0.288058 4 6 0 0.812467 0.704785 1.467329 5 1 0 0.371305 -1.247211 2.299453 6 1 0 0.966191 -2.445684 0.237665 7 1 0 0.964537 2.445623 0.241091 8 1 0 0.369238 1.243676 2.300953 9 6 0 2.084277 0.779828 -0.704685 10 1 0 3.088824 1.138691 -0.441423 11 1 0 1.888706 1.175571 -1.710364 12 6 0 2.082065 -0.777757 -0.708844 13 1 0 3.087517 -1.140905 -0.455077 14 1 0 1.878300 -1.167750 -1.715222 15 6 0 -2.585503 0.000609 0.212710 16 6 0 -0.756379 -0.692475 -0.890713 17 6 0 -0.755517 0.690891 -0.891482 18 1 0 -2.842173 0.002115 1.275876 19 1 0 -0.450422 -1.347963 -1.694484 20 1 0 -0.449982 1.343979 -1.697461 21 1 0 -3.499741 -0.000618 -0.406919 22 8 0 -1.799010 1.144885 -0.088417 23 8 0 -1.798548 -1.144099 -0.085058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523018 0.9986964 0.9272377 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0496532810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002170 -0.000292 0.001249 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584279 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000084666 0.000075828 -0.000060049 2 6 0.000037116 -0.000005925 0.000058389 3 6 -0.000129250 0.000049398 0.000116204 4 6 -0.000013116 -0.000080569 -0.000032169 5 1 0.000003899 0.000007543 0.000000886 6 1 -0.000003674 -0.000001677 0.000000407 7 1 0.000097736 0.000017484 -0.000070176 8 1 0.000031740 0.000004240 -0.000021343 9 6 0.000073611 -0.000009915 0.000013654 10 1 -0.000001372 -0.000008832 -0.000017968 11 1 0.000013296 -0.000011942 0.000007144 12 6 0.000009805 0.000018352 -0.000008621 13 1 0.000010731 0.000010213 0.000018147 14 1 -0.000017402 0.000001796 0.000006194 15 6 -0.000020364 -0.000056066 -0.000074820 16 6 0.000062656 -0.000157386 0.000063733 17 6 0.000152966 0.000063151 -0.000193470 18 1 0.000009873 0.000011219 -0.000020210 19 1 -0.000002732 -0.000007822 0.000003003 20 1 -0.000053552 -0.000015095 0.000049906 21 1 0.000000321 -0.000022454 -0.000001391 22 8 -0.000116234 0.000093506 0.000099585 23 8 -0.000061388 0.000024952 0.000062967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193470 RMS 0.000058975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103243 RMS 0.000024131 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00014 0.00097 0.00279 0.00500 Eigenvalues --- 0.01343 0.01380 0.01543 0.01609 0.02312 Eigenvalues --- 0.02473 0.02543 0.02794 0.03204 0.03580 Eigenvalues --- 0.03648 0.04082 0.04357 0.04687 0.04974 Eigenvalues --- 0.05215 0.05612 0.07084 0.07235 0.07476 Eigenvalues --- 0.07688 0.07878 0.08528 0.09079 0.09502 Eigenvalues --- 0.09625 0.10007 0.10589 0.10958 0.11806 Eigenvalues --- 0.11879 0.12774 0.14643 0.18555 0.18791 Eigenvalues --- 0.23133 0.25521 0.25704 0.25832 0.28567 Eigenvalues --- 0.29232 0.29931 0.30458 0.31519 0.31839 Eigenvalues --- 0.32126 0.32778 0.34083 0.34982 0.35754 Eigenvalues --- 0.35859 0.36127 0.37190 0.38023 0.38657 Eigenvalues --- 0.39387 0.40649 0.43163 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D75 D79 1 0.57861 0.56081 0.17417 -0.16033 -0.14954 D82 R21 D2 D11 D71 1 0.13766 -0.12688 -0.11968 0.11365 0.11342 RFO step: Lambda0=1.272133027D-07 Lambda=-7.13084130D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00911623 RMS(Int)= 0.00006681 Iteration 2 RMS(Cart)= 0.00008879 RMS(Int)= 0.00001769 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00008 0.00000 -0.00012 -0.00012 2.61294 R2 2.66717 0.00005 0.00000 0.00002 0.00002 2.66719 R3 2.05429 0.00001 0.00000 0.00001 0.00001 2.05429 R4 2.05779 0.00000 0.00000 -0.00006 -0.00006 2.05773 R5 2.86226 -0.00003 0.00000 0.00004 0.00004 2.86230 R6 4.35147 0.00003 0.00000 -0.00324 -0.00324 4.34823 R7 2.61319 -0.00006 0.00000 0.00012 0.00011 2.61330 R8 2.05780 0.00000 0.00000 0.00004 0.00004 2.05784 R9 2.86250 -0.00006 0.00000 -0.00039 -0.00039 2.86211 R10 4.34963 -0.00004 0.00000 -0.00159 -0.00160 4.34803 R11 2.05432 0.00000 0.00000 -0.00011 -0.00011 2.05421 R12 2.07630 0.00000 0.00000 -0.00007 -0.00007 2.07623 R13 2.07548 0.00000 0.00000 0.00016 0.00016 2.07564 R14 2.94342 0.00002 0.00000 0.00003 0.00004 2.94346 R15 2.07630 0.00000 0.00000 0.00003 0.00003 2.07633 R16 2.07561 -0.00001 0.00000 -0.00023 -0.00023 2.07538 R17 2.06681 -0.00002 0.00000 -0.00043 -0.00043 2.06639 R18 2.08708 0.00000 0.00000 0.00029 0.00029 2.08736 R19 2.68488 -0.00007 0.00000 -0.00005 -0.00005 2.68484 R20 2.68469 -0.00001 0.00000 -0.00163 -0.00162 2.68306 R21 2.61418 -0.00010 0.00000 0.00021 0.00020 2.61438 R22 2.04346 -0.00001 0.00000 0.00007 0.00007 2.04353 R23 2.63151 -0.00003 0.00000 0.00128 0.00129 2.63280 R24 2.04360 -0.00001 0.00000 0.00010 0.00010 2.04370 R25 2.63202 -0.00008 0.00000 0.00030 0.00029 2.63231 A1 2.06915 0.00000 0.00000 -0.00032 -0.00033 2.06882 A2 2.09655 -0.00001 0.00000 0.00036 0.00036 2.09691 A3 2.09034 0.00000 0.00000 0.00003 0.00004 2.09038 A4 2.07691 0.00000 0.00000 0.00048 0.00048 2.07739 A5 2.10694 0.00000 0.00000 -0.00185 -0.00186 2.10508 A6 1.69801 0.00000 0.00000 0.00066 0.00067 1.69868 A7 2.02359 0.00000 0.00000 0.00038 0.00039 2.02399 A8 1.73627 0.00002 0.00000 -0.00111 -0.00111 1.73516 A9 1.64262 -0.00002 0.00000 0.00280 0.00279 1.64541 A10 2.07663 0.00001 0.00000 -0.00022 -0.00022 2.07641 A11 2.10526 0.00001 0.00000 0.00202 0.00200 2.10727 A12 1.69879 0.00001 0.00000 -0.00144 -0.00143 1.69736 A13 2.02346 0.00000 0.00000 -0.00049 -0.00047 2.02299 A14 1.73849 -0.00005 0.00000 0.00009 0.00009 1.73858 A15 1.64468 -0.00001 0.00000 -0.00173 -0.00174 1.64294 A16 2.06894 -0.00001 0.00000 0.00011 0.00011 2.06905 A17 2.09038 0.00000 0.00000 -0.00023 -0.00022 2.09015 A18 2.09685 0.00000 0.00000 -0.00050 -0.00050 2.09635 A19 1.88534 0.00000 0.00000 0.00132 0.00134 1.88668 A20 1.92314 -0.00001 0.00000 -0.00092 -0.00091 1.92224 A21 1.96933 0.00000 0.00000 -0.00035 -0.00039 1.96894 A22 1.83850 0.00000 0.00000 -0.00052 -0.00053 1.83797 A23 1.90557 0.00001 0.00000 0.00026 0.00027 1.90584 A24 1.93652 0.00000 0.00000 0.00024 0.00026 1.93678 A25 1.96921 -0.00001 0.00000 0.00027 0.00023 1.96943 A26 1.88652 -0.00001 0.00000 -0.00134 -0.00133 1.88519 A27 1.92240 0.00000 0.00000 0.00071 0.00072 1.92312 A28 1.90561 0.00002 0.00000 0.00001 0.00002 1.90564 A29 1.93668 0.00000 0.00000 -0.00017 -0.00015 1.93653 A30 1.83800 0.00000 0.00000 0.00049 0.00048 1.83848 A31 1.92955 -0.00001 0.00000 0.00097 0.00097 1.93052 A32 1.91222 0.00001 0.00000 -0.00053 -0.00051 1.91171 A33 1.91224 -0.00003 0.00000 0.00045 0.00046 1.91270 A34 1.91795 -0.00001 0.00000 0.00004 0.00006 1.91801 A35 1.91777 0.00004 0.00000 0.00004 0.00006 1.91783 A36 1.87327 0.00000 0.00000 -0.00103 -0.00111 1.87216 A37 1.86769 0.00001 0.00000 0.00048 0.00046 1.86815 A38 1.54477 0.00000 0.00000 0.00147 0.00148 1.54625 A39 1.78638 -0.00002 0.00000 -0.00316 -0.00313 1.78326 A40 2.22130 -0.00001 0.00000 0.00026 0.00026 2.22155 A41 1.90192 0.00002 0.00000 -0.00053 -0.00055 1.90137 A42 2.03219 0.00000 0.00000 0.00076 0.00078 2.03296 A43 1.86890 0.00001 0.00000 -0.00028 -0.00029 1.86860 A44 1.54748 -0.00002 0.00000 -0.00161 -0.00161 1.54588 A45 1.78592 -0.00005 0.00000 -0.00069 -0.00066 1.78526 A46 2.21994 0.00003 0.00000 0.00057 0.00057 2.22051 A47 1.90199 0.00000 0.00000 -0.00095 -0.00098 1.90100 A48 2.03146 0.00000 0.00000 0.00191 0.00193 2.03339 A49 1.84878 0.00001 0.00000 -0.00287 -0.00299 1.84579 A50 1.84887 -0.00004 0.00000 -0.00254 -0.00263 1.84624 D1 -2.98712 0.00001 0.00000 -0.00073 -0.00073 -2.98784 D2 0.57913 0.00001 0.00000 0.00181 0.00181 0.58094 D3 -1.15252 0.00003 0.00000 -0.00150 -0.00149 -1.15401 D4 -0.09424 -0.00001 0.00000 -0.00040 -0.00040 -0.09465 D5 -2.81118 -0.00001 0.00000 0.00214 0.00213 -2.80905 D6 1.74036 0.00001 0.00000 -0.00118 -0.00117 1.73919 D7 -0.00029 -0.00001 0.00000 0.00356 0.00356 0.00327 D8 2.89412 -0.00003 0.00000 0.00072 0.00072 2.89485 D9 -2.89407 0.00001 0.00000 0.00319 0.00319 -2.89088 D10 0.00034 -0.00001 0.00000 0.00035 0.00035 0.00070 D11 -0.54522 -0.00001 0.00000 -0.01274 -0.01274 -0.55796 D12 1.56374 0.00000 0.00000 -0.01348 -0.01348 1.55026 D13 -2.71995 0.00000 0.00000 -0.01326 -0.01326 -2.73320 D14 3.00870 -0.00001 0.00000 -0.01032 -0.01032 2.99838 D15 -1.16553 0.00000 0.00000 -0.01106 -0.01106 -1.17659 D16 0.83397 0.00000 0.00000 -0.01084 -0.01084 0.82313 D17 1.21747 -0.00002 0.00000 -0.01058 -0.01058 1.20689 D18 -2.95676 -0.00001 0.00000 -0.01132 -0.01132 -2.96808 D19 -0.95726 -0.00001 0.00000 -0.01110 -0.01110 -0.96836 D20 0.99832 0.00001 0.00000 -0.00691 -0.00691 0.99141 D21 -3.03824 0.00000 0.00000 -0.00599 -0.00599 -3.04423 D22 -1.00046 -0.00001 0.00000 -0.00512 -0.00510 -1.00556 D23 3.11230 0.00001 0.00000 -0.00651 -0.00651 3.10579 D24 -0.92427 0.00000 0.00000 -0.00559 -0.00559 -0.92985 D25 1.11352 -0.00001 0.00000 -0.00472 -0.00470 1.10882 D26 -1.12581 0.00001 0.00000 -0.00567 -0.00566 -1.13147 D27 1.12082 0.00000 0.00000 -0.00475 -0.00474 1.11608 D28 -3.12458 -0.00001 0.00000 -0.00389 -0.00386 -3.12844 D29 2.99002 -0.00004 0.00000 -0.00196 -0.00196 2.98807 D30 0.09655 -0.00002 0.00000 0.00085 0.00085 0.09741 D31 -0.58178 0.00001 0.00000 0.00136 0.00137 -0.58041 D32 2.80793 0.00003 0.00000 0.00417 0.00418 2.81211 D33 1.15241 0.00001 0.00000 -0.00112 -0.00113 1.15128 D34 -1.74106 0.00002 0.00000 0.00169 0.00168 -1.73938 D35 -1.55339 -0.00001 0.00000 -0.01330 -0.01330 -1.56669 D36 2.72996 0.00000 0.00000 -0.01293 -0.01294 2.71702 D37 0.55477 0.00000 0.00000 -0.01229 -0.01229 0.54248 D38 1.17046 0.00003 0.00000 -0.01004 -0.01004 1.16042 D39 -0.82937 0.00004 0.00000 -0.00967 -0.00967 -0.83905 D40 -3.00456 0.00004 0.00000 -0.00903 -0.00903 -3.01359 D41 2.96523 -0.00003 0.00000 -0.01092 -0.01092 2.95432 D42 0.96540 -0.00002 0.00000 -0.01055 -0.01055 0.95484 D43 -1.20979 -0.00002 0.00000 -0.00991 -0.00991 -1.21970 D44 -0.99460 0.00001 0.00000 -0.00743 -0.00743 -1.00202 D45 3.04214 -0.00001 0.00000 -0.00737 -0.00737 3.03477 D46 1.00451 0.00000 0.00000 -0.00890 -0.00892 0.99559 D47 -3.10905 0.00001 0.00000 -0.00683 -0.00683 -3.11588 D48 0.92769 -0.00001 0.00000 -0.00677 -0.00677 0.92092 D49 -1.10995 0.00000 0.00000 -0.00830 -0.00832 -1.11827 D50 1.12834 0.00002 0.00000 -0.00595 -0.00596 1.12239 D51 -1.11810 0.00000 0.00000 -0.00589 -0.00590 -1.12400 D52 3.12745 0.00000 0.00000 -0.00742 -0.00745 3.12000 D53 -0.00608 0.00000 0.00000 0.01666 0.01666 0.01058 D54 -2.10411 0.00001 0.00000 0.01817 0.01818 -2.08594 D55 2.16082 0.00000 0.00000 0.01767 0.01766 2.17849 D56 2.09051 0.00001 0.00000 0.01828 0.01828 2.10879 D57 -0.00752 0.00001 0.00000 0.01980 0.01980 0.01227 D58 -2.02577 0.00001 0.00000 0.01929 0.01928 -2.00649 D59 -2.17394 0.00001 0.00000 0.01794 0.01795 -2.15599 D60 2.01121 0.00002 0.00000 0.01946 0.01947 2.03068 D61 -0.00704 0.00001 0.00000 0.01895 0.01895 0.01192 D62 2.36270 0.00002 0.00000 0.02421 0.02420 2.38690 D63 -1.79719 0.00001 0.00000 0.02510 0.02511 -1.77208 D64 0.28767 0.00005 0.00000 0.02456 0.02456 0.31223 D65 -2.36398 -0.00002 0.00000 -0.02003 -0.02002 -2.38400 D66 1.79601 -0.00002 0.00000 -0.02155 -0.02156 1.77445 D67 -0.28896 -0.00003 0.00000 -0.02101 -0.02101 -0.30998 D68 -0.00206 -0.00001 0.00000 0.00820 0.00820 0.00614 D69 1.77270 -0.00002 0.00000 0.00607 0.00606 1.77876 D70 -1.92169 0.00004 0.00000 0.00955 0.00954 -1.91215 D71 -1.77280 -0.00001 0.00000 0.00570 0.00571 -1.76709 D72 0.00195 -0.00003 0.00000 0.00358 0.00358 0.00553 D73 2.59075 0.00004 0.00000 0.00706 0.00705 2.59780 D74 1.91750 -0.00002 0.00000 0.00456 0.00457 1.92207 D75 -2.59093 -0.00004 0.00000 0.00243 0.00244 -2.58849 D76 -0.00213 0.00003 0.00000 0.00591 0.00592 0.00379 D77 2.15437 0.00001 0.00000 0.00824 0.00822 2.16259 D78 0.18080 0.00000 0.00000 0.00938 0.00937 0.19017 D79 -2.47881 -0.00001 0.00000 0.00850 0.00850 -2.47031 D80 -2.15215 -0.00004 0.00000 -0.01759 -0.01756 -2.16971 D81 -0.17741 -0.00005 0.00000 -0.01860 -0.01858 -0.19599 D82 2.47834 0.00002 0.00000 -0.01589 -0.01588 2.46246 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.039868 0.001800 NO RMS Displacement 0.009119 0.001200 NO Predicted change in Energy=-3.540896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816214 0.759991 1.490132 2 6 0 -1.144993 1.355680 0.286413 3 6 0 -1.082666 -1.373219 0.418463 4 6 0 -0.786002 -0.649428 1.558873 5 1 0 -0.367622 1.348949 2.286151 6 1 0 -1.031090 2.433546 0.181814 7 1 0 -0.922183 -2.450288 0.420720 8 1 0 -0.314843 -1.138209 2.407848 9 6 0 -2.092236 -0.856670 -0.585454 10 1 0 -3.083611 -1.231899 -0.296486 11 1 0 -1.895882 -1.289087 -1.575859 12 6 0 -2.133555 0.698858 -0.654616 13 1 0 -3.140796 1.045624 -0.385434 14 1 0 -1.970080 1.050811 -1.682012 15 6 0 2.575170 0.077361 0.190804 16 6 0 0.703397 0.665134 -0.897276 17 6 0 0.738549 -0.715980 -0.824621 18 1 0 2.873116 0.141124 1.240981 19 1 0 0.364156 1.269026 -1.727717 20 1 0 0.436713 -1.419226 -1.588778 21 1 0 3.463680 0.063408 -0.465293 22 8 0 1.804607 -1.098613 -0.013793 23 8 0 1.749537 1.184695 -0.137863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382708 0.000000 3 C 2.402094 2.732803 0.000000 4 C 1.411418 2.401768 1.382901 0.000000 5 H 1.087084 2.145531 3.377831 2.167369 0.000000 6 H 2.135100 1.088903 3.814462 3.385423 2.458612 7 H 3.385375 3.814849 1.088961 2.134720 4.268673 8 H 2.167196 3.377739 2.145328 1.087040 2.490694 9 C 2.924019 2.559671 1.514565 2.519392 4.010632 10 H 3.507239 3.285358 2.129532 3.010089 4.550537 11 H 3.842487 3.320645 2.155393 3.386375 4.920359 12 C 2.517751 1.514664 2.559174 2.921182 3.491310 13 H 3.000503 2.128555 3.276119 3.492648 3.862624 14 H 3.387991 2.156017 3.327976 3.846581 4.289880 15 C 3.695365 3.934825 3.941544 3.700988 3.829810 16 C 2.831595 2.300982 3.012652 3.158964 3.427666 17 C 3.154974 3.012291 2.300879 2.830146 3.894156 18 H 3.749163 4.304828 4.314855 3.757017 3.612978 19 H 3.465104 2.518285 3.698762 3.975551 4.080812 20 H 3.974732 3.703814 2.517865 3.463427 4.829578 21 H 4.756722 4.845089 4.849142 4.760796 4.888961 22 O 3.547521 3.848873 2.932337 3.063708 3.999861 23 O 3.068195 2.930452 3.856656 3.559759 3.222606 6 7 8 9 10 6 H 0.000000 7 H 4.890886 0.000000 8 H 4.269153 2.457456 0.000000 9 C 3.541222 2.218339 3.492599 0.000000 10 H 4.228132 2.582755 3.871469 1.098692 0.000000 11 H 4.206575 2.506551 4.288632 1.098381 1.746644 12 C 2.219051 3.541311 4.007644 1.557612 2.181441 13 H 2.588234 4.218237 4.534045 2.181332 2.279977 14 H 2.503498 4.216309 4.925299 2.203598 2.893165 15 C 4.307760 4.321267 3.839931 4.822828 5.828672 16 C 2.701880 3.753063 3.900347 3.198232 4.277981 17 C 3.750206 2.704945 3.425896 2.844352 3.892815 18 H 4.649716 4.668248 3.627858 5.383882 6.303300 19 H 2.636119 4.483720 4.833086 3.443430 4.493345 20 H 4.487013 2.635862 4.076374 2.778257 3.754703 21 H 5.122426 5.132200 4.896535 5.632867 6.676327 22 O 4.533827 3.074283 3.218382 3.945976 4.898200 23 O 3.064916 4.545680 4.017237 4.373412 5.405961 11 12 13 14 15 11 H 0.000000 12 C 2.203883 0.000000 13 H 2.901345 1.098745 0.000000 14 H 2.343480 1.098243 1.746916 0.000000 15 C 4.997857 4.824219 5.825964 5.011421 0.000000 16 C 3.322003 2.847511 3.896739 2.812834 2.243419 17 C 2.798756 3.206189 4.283159 3.345645 2.243580 18 H 5.720439 5.382482 6.295275 5.729569 1.093485 19 H 3.416837 2.777625 3.759830 2.344859 3.160597 20 H 2.336258 3.459077 4.508003 3.449990 3.159063 21 H 5.638040 5.636371 6.677592 5.655185 1.104585 22 O 4.021187 4.376149 5.403044 4.653090 1.420754 23 O 4.634275 3.947338 4.898571 4.029624 1.419817 16 17 18 19 20 16 C 0.000000 17 C 1.383471 0.000000 18 H 3.091021 3.091555 0.000000 19 H 1.081389 2.212691 4.047247 0.000000 20 H 2.212205 1.081478 4.047009 2.692818 0.000000 21 H 2.857944 2.857079 1.807256 3.557285 3.552879 22 O 2.259206 1.392957 2.062309 3.258551 2.110569 23 O 1.393219 2.259712 2.062203 2.110457 3.257156 21 22 23 21 H 0.000000 22 O 2.075251 0.000000 23 O 2.074314 2.287340 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811403 -0.699276 1.469362 2 6 0 1.099885 -1.365686 0.292690 3 6 0 1.106616 1.367083 0.280637 4 6 0 0.816870 0.712120 1.463636 5 1 0 0.365734 -1.233924 2.304397 6 1 0 0.957659 -2.444329 0.247867 7 1 0 0.972398 2.446497 0.228817 8 1 0 0.375922 1.256730 2.294673 9 6 0 2.081715 0.772938 -0.714391 10 1 0 3.087840 1.137608 -0.465688 11 1 0 1.874831 1.157428 -1.722263 12 6 0 2.083797 -0.784620 -0.701536 13 1 0 3.087840 -1.142156 -0.434506 14 1 0 1.889955 -1.185941 -1.705282 15 6 0 -2.589360 -0.000255 0.203702 16 6 0 -0.756032 -0.691798 -0.888820 17 6 0 -0.756107 0.691672 -0.889034 18 1 0 -2.866300 -0.001039 1.261537 19 1 0 -0.449332 -1.347000 -1.692590 20 1 0 -0.453665 1.345812 -1.695399 21 1 0 -3.491062 0.001646 -0.434294 22 8 0 -1.795032 1.143392 -0.078531 23 8 0 -1.798035 -1.143943 -0.082064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542372 0.9989594 0.9272541 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1627103196 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001935 0.000028 0.000412 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583745 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016002 0.000016633 0.000030813 2 6 0.000031429 -0.000035798 -0.000054085 3 6 -0.000040127 -0.000008442 0.000162791 4 6 -0.000001759 -0.000019059 -0.000104205 5 1 0.000006676 -0.000013246 -0.000005538 6 1 -0.000020536 0.000006704 0.000030309 7 1 0.000081949 0.000012699 -0.000045560 8 1 -0.000021675 -0.000012524 0.000017732 9 6 0.000019583 0.000034528 -0.000019852 10 1 -0.000007715 0.000009936 0.000020965 11 1 -0.000014262 -0.000002013 0.000001125 12 6 -0.000009863 0.000027736 0.000006588 13 1 -0.000003306 -0.000000268 -0.000019717 14 1 0.000017633 0.000001486 -0.000014109 15 6 0.000057795 -0.000329607 0.000090000 16 6 0.000033394 0.000009397 0.000088266 17 6 -0.000046625 -0.000036378 -0.000041900 18 1 -0.000004417 0.000012079 0.000006664 19 1 0.000077277 -0.000025794 -0.000040744 20 1 -0.000065986 -0.000015559 0.000058755 21 1 0.000022902 -0.000023660 0.000017299 22 8 0.000166881 0.000137224 -0.000110124 23 8 -0.000263245 0.000253927 -0.000075475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329607 RMS 0.000077343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275657 RMS 0.000031394 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03819 0.00015 0.00170 0.00285 0.00500 Eigenvalues --- 0.01343 0.01362 0.01524 0.01595 0.02318 Eigenvalues --- 0.02472 0.02544 0.02790 0.03207 0.03466 Eigenvalues --- 0.03640 0.04081 0.04357 0.04658 0.04973 Eigenvalues --- 0.05215 0.05612 0.07084 0.07235 0.07476 Eigenvalues --- 0.07688 0.07878 0.08528 0.09078 0.09497 Eigenvalues --- 0.09644 0.10002 0.10589 0.10963 0.11805 Eigenvalues --- 0.11877 0.12773 0.14641 0.18545 0.18780 Eigenvalues --- 0.23081 0.25503 0.25681 0.25817 0.28564 Eigenvalues --- 0.29164 0.29930 0.30457 0.31519 0.31826 Eigenvalues --- 0.32096 0.32778 0.34080 0.34982 0.35754 Eigenvalues --- 0.35859 0.36126 0.37165 0.38009 0.38653 Eigenvalues --- 0.39384 0.40642 0.43155 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D75 D79 1 0.57756 0.56267 0.17645 -0.15748 -0.15176 D82 R21 D2 D71 D11 1 0.13549 -0.12616 -0.11992 0.11514 0.11425 RFO step: Lambda0=6.795931873D-11 Lambda=-5.76694884D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00589592 RMS(Int)= 0.00002181 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 0.00002 0.00000 0.00016 0.00016 2.61310 R2 2.66719 0.00001 0.00000 0.00001 0.00001 2.66720 R3 2.05429 -0.00001 0.00000 -0.00003 -0.00003 2.05426 R4 2.05773 0.00000 0.00000 0.00005 0.00005 2.05778 R5 2.86230 -0.00002 0.00000 -0.00005 -0.00005 2.86225 R6 4.34823 0.00000 0.00000 -0.00111 -0.00111 4.34711 R7 2.61330 -0.00008 0.00000 -0.00037 -0.00037 2.61294 R8 2.05784 0.00000 0.00000 -0.00007 -0.00007 2.05777 R9 2.86211 0.00003 0.00000 0.00015 0.00016 2.86227 R10 4.34803 -0.00001 0.00000 0.00156 0.00156 4.34959 R11 2.05421 0.00001 0.00000 0.00008 0.00008 2.05429 R12 2.07623 0.00001 0.00000 0.00008 0.00008 2.07631 R13 2.07564 0.00000 0.00000 -0.00014 -0.00014 2.07550 R14 2.94346 -0.00001 0.00000 0.00011 0.00011 2.94357 R15 2.07633 0.00000 0.00000 -0.00005 -0.00005 2.07627 R16 2.07538 0.00002 0.00000 0.00018 0.00018 2.07556 R17 2.06639 0.00000 0.00000 0.00014 0.00014 2.06653 R18 2.08736 0.00001 0.00000 -0.00005 -0.00005 2.08731 R19 2.68484 -0.00014 0.00000 -0.00063 -0.00062 2.68421 R20 2.68306 0.00028 0.00000 0.00144 0.00145 2.68451 R21 2.61438 0.00002 0.00000 -0.00022 -0.00023 2.61416 R22 2.04353 -0.00001 0.00000 0.00005 0.00005 2.04358 R23 2.63280 -0.00007 0.00000 -0.00067 -0.00067 2.63214 R24 2.04370 -0.00001 0.00000 -0.00015 -0.00015 2.04355 R25 2.63231 0.00002 0.00000 -0.00017 -0.00017 2.63214 A1 2.06882 -0.00001 0.00000 0.00013 0.00013 2.06895 A2 2.09691 0.00001 0.00000 -0.00027 -0.00027 2.09665 A3 2.09038 -0.00001 0.00000 -0.00015 -0.00015 2.09023 A4 2.07739 0.00000 0.00000 -0.00052 -0.00053 2.07686 A5 2.10508 0.00000 0.00000 0.00119 0.00119 2.10627 A6 1.69868 0.00000 0.00000 -0.00008 -0.00008 1.69860 A7 2.02399 -0.00001 0.00000 -0.00036 -0.00035 2.02364 A8 1.73516 0.00001 0.00000 0.00098 0.00099 1.73614 A9 1.64541 0.00000 0.00000 -0.00161 -0.00161 1.64380 A10 2.07641 0.00001 0.00000 0.00060 0.00060 2.07702 A11 2.10727 -0.00001 0.00000 -0.00143 -0.00143 2.10583 A12 1.69736 0.00002 0.00000 0.00086 0.00086 1.69822 A13 2.02299 0.00002 0.00000 0.00077 0.00078 2.02376 A14 1.73858 -0.00003 0.00000 -0.00197 -0.00197 1.73661 A15 1.64294 -0.00002 0.00000 0.00115 0.00115 1.64409 A16 2.06905 0.00002 0.00000 -0.00005 -0.00006 2.06899 A17 2.09015 0.00000 0.00000 0.00009 0.00010 2.09025 A18 2.09635 -0.00001 0.00000 0.00040 0.00040 2.09675 A19 1.88668 -0.00001 0.00000 -0.00095 -0.00094 1.88573 A20 1.92224 0.00000 0.00000 0.00064 0.00065 1.92289 A21 1.96894 0.00002 0.00000 0.00033 0.00031 1.96925 A22 1.83797 0.00001 0.00000 0.00034 0.00034 1.83831 A23 1.90584 0.00000 0.00000 -0.00030 -0.00029 1.90554 A24 1.93678 -0.00001 0.00000 -0.00010 -0.00010 1.93668 A25 1.96943 -0.00002 0.00000 -0.00029 -0.00031 1.96912 A26 1.88519 0.00001 0.00000 0.00097 0.00098 1.88617 A27 1.92312 0.00000 0.00000 -0.00052 -0.00051 1.92261 A28 1.90564 0.00000 0.00000 -0.00002 -0.00001 1.90563 A29 1.93653 0.00001 0.00000 0.00016 0.00017 1.93669 A30 1.83848 0.00000 0.00000 -0.00028 -0.00028 1.83820 A31 1.93052 -0.00001 0.00000 -0.00047 -0.00047 1.93005 A32 1.91171 0.00002 0.00000 0.00055 0.00055 1.91226 A33 1.91270 0.00001 0.00000 -0.00058 -0.00058 1.91212 A34 1.91801 -0.00001 0.00000 0.00001 0.00002 1.91802 A35 1.91783 0.00002 0.00000 0.00025 0.00025 1.91808 A36 1.87216 -0.00003 0.00000 0.00027 0.00026 1.87242 A37 1.86815 -0.00001 0.00000 0.00038 0.00036 1.86852 A38 1.54625 0.00003 0.00000 -0.00004 -0.00004 1.54621 A39 1.78326 -0.00003 0.00000 0.00157 0.00158 1.78484 A40 2.22155 -0.00002 0.00000 -0.00087 -0.00087 2.22069 A41 1.90137 0.00004 0.00000 0.00014 0.00014 1.90150 A42 2.03296 -0.00002 0.00000 -0.00023 -0.00023 2.03273 A43 1.86860 0.00000 0.00000 -0.00030 -0.00031 1.86829 A44 1.54588 -0.00001 0.00000 0.00025 0.00025 1.54613 A45 1.78526 0.00001 0.00000 -0.00068 -0.00067 1.78459 A46 2.22051 0.00002 0.00000 0.00052 0.00051 2.22102 A47 1.90100 -0.00001 0.00000 0.00050 0.00050 1.90150 A48 2.03339 0.00000 0.00000 -0.00071 -0.00070 2.03269 A49 1.84579 0.00006 0.00000 0.00128 0.00126 1.84705 A50 1.84624 -0.00005 0.00000 0.00070 0.00069 1.84693 D1 -2.98784 -0.00001 0.00000 0.00067 0.00067 -2.98717 D2 0.58094 0.00001 0.00000 -0.00005 -0.00005 0.58089 D3 -1.15401 0.00000 0.00000 0.00163 0.00164 -1.15237 D4 -0.09465 -0.00001 0.00000 -0.00064 -0.00064 -0.09529 D5 -2.80905 0.00000 0.00000 -0.00136 -0.00137 -2.81042 D6 1.73919 0.00000 0.00000 0.00032 0.00032 1.73951 D7 0.00327 0.00000 0.00000 -0.00394 -0.00394 -0.00067 D8 2.89485 0.00000 0.00000 -0.00192 -0.00192 2.89292 D9 -2.89088 0.00000 0.00000 -0.00261 -0.00261 -2.89349 D10 0.00070 0.00001 0.00000 -0.00059 -0.00059 0.00010 D11 -0.55796 0.00000 0.00000 0.00902 0.00902 -0.54893 D12 1.55026 0.00000 0.00000 0.00949 0.00949 1.55974 D13 -2.73320 0.00000 0.00000 0.00942 0.00942 -2.72378 D14 2.99838 0.00001 0.00000 0.00838 0.00838 3.00675 D15 -1.17659 0.00001 0.00000 0.00884 0.00884 -1.16775 D16 0.82313 0.00001 0.00000 0.00878 0.00878 0.83191 D17 1.20689 0.00001 0.00000 0.00817 0.00816 1.21505 D18 -2.96808 0.00000 0.00000 0.00863 0.00863 -2.95946 D19 -0.96836 0.00001 0.00000 0.00856 0.00856 -0.95980 D20 0.99141 0.00000 0.00000 0.00577 0.00578 0.99719 D21 -3.04423 -0.00001 0.00000 0.00491 0.00491 -3.03932 D22 -1.00556 -0.00003 0.00000 0.00479 0.00480 -1.00077 D23 3.10579 0.00000 0.00000 0.00545 0.00545 3.11124 D24 -0.92985 -0.00001 0.00000 0.00459 0.00459 -0.92526 D25 1.10882 -0.00002 0.00000 0.00447 0.00447 1.11329 D26 -1.13147 0.00000 0.00000 0.00489 0.00489 -1.12657 D27 1.11608 -0.00002 0.00000 0.00402 0.00403 1.12011 D28 -3.12844 -0.00003 0.00000 0.00390 0.00391 -3.12453 D29 2.98807 -0.00003 0.00000 -0.00056 -0.00056 2.98751 D30 0.09741 -0.00003 0.00000 -0.00254 -0.00254 0.09486 D31 -0.58041 0.00001 0.00000 -0.00051 -0.00050 -0.58092 D32 2.81211 0.00000 0.00000 -0.00249 -0.00248 2.80963 D33 1.15128 0.00000 0.00000 0.00107 0.00107 1.15235 D34 -1.73938 -0.00001 0.00000 -0.00091 -0.00092 -1.74030 D35 -1.56669 0.00000 0.00000 0.01023 0.01023 -1.55646 D36 2.71702 0.00000 0.00000 0.01001 0.01001 2.72703 D37 0.54248 0.00000 0.00000 0.00941 0.00941 0.55189 D38 1.16042 0.00003 0.00000 0.01027 0.01027 1.17069 D39 -0.83905 0.00003 0.00000 0.01005 0.01005 -0.82900 D40 -3.01359 0.00003 0.00000 0.00945 0.00945 -3.00414 D41 2.95432 -0.00001 0.00000 0.00878 0.00878 2.96310 D42 0.95484 -0.00001 0.00000 0.00856 0.00856 0.96340 D43 -1.21970 -0.00001 0.00000 0.00796 0.00796 -1.21174 D44 -1.00202 0.00001 0.00000 0.00621 0.00621 -0.99581 D45 3.03477 0.00000 0.00000 0.00564 0.00564 3.04041 D46 0.99559 0.00000 0.00000 0.00636 0.00635 1.00194 D47 -3.11588 0.00001 0.00000 0.00584 0.00584 -3.11004 D48 0.92092 0.00000 0.00000 0.00526 0.00526 0.92618 D49 -1.11827 0.00000 0.00000 0.00599 0.00598 -1.11228 D50 1.12239 0.00000 0.00000 0.00512 0.00511 1.12750 D51 -1.12400 -0.00001 0.00000 0.00454 0.00454 -1.11946 D52 3.12000 -0.00001 0.00000 0.00527 0.00526 3.12526 D53 0.01058 0.00000 0.00000 -0.01262 -0.01262 -0.00204 D54 -2.08594 0.00000 0.00000 -0.01365 -0.01365 -2.09959 D55 2.17849 -0.00001 0.00000 -0.01340 -0.01340 2.16509 D56 2.10879 0.00000 0.00000 -0.01382 -0.01382 2.09497 D57 0.01227 -0.00001 0.00000 -0.01485 -0.01485 -0.00258 D58 -2.00649 -0.00001 0.00000 -0.01459 -0.01460 -2.02109 D59 -2.15599 0.00000 0.00000 -0.01364 -0.01364 -2.16963 D60 2.03068 -0.00001 0.00000 -0.01467 -0.01467 2.01601 D61 0.01192 -0.00001 0.00000 -0.01442 -0.01442 -0.00250 D62 2.38690 -0.00003 0.00000 -0.00913 -0.00913 2.37777 D63 -1.77208 -0.00004 0.00000 -0.00934 -0.00934 -1.78142 D64 0.31223 -0.00003 0.00000 -0.00888 -0.00888 0.30335 D65 -2.38400 0.00000 0.00000 0.00593 0.00593 -2.37807 D66 1.77445 0.00000 0.00000 0.00672 0.00672 1.78117 D67 -0.30998 0.00001 0.00000 0.00641 0.00641 -0.30357 D68 0.00614 -0.00002 0.00000 -0.00692 -0.00692 -0.00078 D69 1.77876 -0.00002 0.00000 -0.00659 -0.00660 1.77217 D70 -1.91215 -0.00002 0.00000 -0.00622 -0.00622 -1.91837 D71 -1.76709 -0.00004 0.00000 -0.00677 -0.00676 -1.77385 D72 0.00553 -0.00004 0.00000 -0.00644 -0.00644 -0.00091 D73 2.59780 -0.00004 0.00000 -0.00607 -0.00607 2.59174 D74 1.92207 -0.00004 0.00000 -0.00487 -0.00486 1.91721 D75 -2.58849 -0.00005 0.00000 -0.00455 -0.00455 -2.59303 D76 0.00379 -0.00005 0.00000 -0.00417 -0.00417 -0.00038 D77 2.16259 0.00000 0.00000 -0.00026 -0.00027 2.16233 D78 0.19017 0.00001 0.00000 -0.00146 -0.00146 0.18871 D79 -2.47031 0.00001 0.00000 0.00045 0.00045 -2.46986 D80 -2.16971 0.00003 0.00000 0.00832 0.00834 -2.16138 D81 -0.19599 0.00003 0.00000 0.00786 0.00786 -0.18813 D82 2.46246 0.00004 0.00000 0.00857 0.00858 2.47104 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.027215 0.001800 NO RMS Displacement 0.005897 0.001200 NO Predicted change in Energy=-2.896936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817420 0.760530 1.489999 2 6 0 -1.146611 1.355558 0.285970 3 6 0 -1.079683 -1.373228 0.418843 4 6 0 -0.782460 -0.648799 1.558466 5 1 0 -0.370803 1.350696 2.286213 6 1 0 -1.035441 2.433821 0.182232 7 1 0 -0.915445 -2.449693 0.419677 8 1 0 -0.309198 -1.136268 2.407078 9 6 0 -2.094355 -0.858278 -0.580869 10 1 0 -3.084712 -1.228598 -0.282084 11 1 0 -1.907035 -1.296301 -1.570479 12 6 0 -2.131396 0.697051 -0.657795 13 1 0 -3.139596 1.047519 -0.397250 14 1 0 -1.960240 1.043845 -1.685796 15 6 0 2.574168 0.074142 0.192132 16 6 0 0.703495 0.668710 -0.896043 17 6 0 0.737491 -0.712641 -0.829896 18 1 0 2.865842 0.131629 1.244505 19 1 0 0.366371 1.276035 -1.724876 20 1 0 0.431897 -1.412420 -1.595625 21 1 0 3.466846 0.065134 -0.458326 22 8 0 1.805983 -1.100733 -0.025042 23 8 0 1.749453 1.183877 -0.134039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382792 0.000000 3 C 2.401891 2.732839 0.000000 4 C 1.411424 2.401937 1.382707 0.000000 5 H 1.087068 2.145431 3.377771 2.167269 0.000000 6 H 2.134874 1.088931 3.814651 3.385345 2.457974 7 H 3.385370 3.814611 1.088922 2.134888 4.268904 8 H 2.167295 3.377804 2.145431 1.087082 2.490661 9 C 2.922259 2.559433 1.514648 2.518274 4.008784 10 H 3.498217 3.279754 2.128934 3.004023 4.540287 11 H 3.845041 3.325207 2.155883 3.387362 4.923481 12 C 2.518647 1.514637 2.559552 2.922799 3.492008 13 H 3.006089 2.129240 3.281656 3.501201 3.867699 14 H 3.387032 2.155694 3.323723 3.844144 4.289209 15 C 3.695735 3.936373 3.936611 3.695466 3.832443 16 C 2.831044 2.300393 3.012999 3.157295 3.427240 17 C 3.157514 3.012050 2.301706 2.831713 3.898179 18 H 3.744623 4.303089 4.302730 3.744029 3.612084 19 H 3.464467 2.517725 3.702054 3.975567 4.078950 20 H 3.975372 3.700512 2.518828 3.464978 4.831956 21 H 4.757571 4.848006 4.848633 4.757495 4.890063 22 O 3.555544 3.853298 2.932296 3.067863 4.011209 23 O 3.066849 2.931394 3.853373 3.554415 3.221946 6 7 8 9 10 6 H 0.000000 7 H 4.890755 0.000000 8 H 4.268829 2.458126 0.000000 9 C 3.541403 2.218902 3.491689 0.000000 10 H 4.222371 2.586361 3.865695 1.098734 0.000000 11 H 4.212538 2.504853 4.289482 1.098308 1.746845 12 C 2.218813 3.541396 4.009353 1.557671 2.181306 13 H 2.585556 4.224300 4.543604 2.181354 2.279689 14 H 2.505357 4.210633 4.922444 2.203843 2.898076 15 C 4.312477 4.312646 3.832085 4.823074 5.826228 16 C 2.702257 3.751870 3.897962 3.202966 4.281032 17 C 3.750721 2.703883 3.428267 2.846503 3.895581 18 H 4.652797 4.652064 3.611097 5.377310 6.292042 19 H 2.634883 4.485890 4.832044 3.452422 4.501645 20 H 4.484130 2.636799 4.080087 2.778264 3.758419 21 H 5.127532 5.128325 4.890032 5.638676 6.680398 22 O 4.539793 3.069795 3.223424 3.947197 4.899114 23 O 3.068880 4.539947 4.009788 4.375491 5.404731 11 12 13 14 15 11 H 0.000000 12 C 2.203810 0.000000 13 H 2.896405 1.098716 0.000000 14 H 2.343590 1.098338 1.746781 0.000000 15 C 5.006605 4.822108 5.825970 5.002778 0.000000 16 C 3.336315 2.845026 3.893795 2.803555 2.244338 17 C 2.807605 3.201151 4.279854 3.331000 2.244315 18 H 5.722192 5.376880 6.292813 5.719255 1.093558 19 H 3.436441 2.777179 3.755877 2.338495 3.161302 20 H 2.341948 3.449618 4.499218 3.429823 3.161529 21 H 5.654113 5.637324 6.679363 5.649586 1.104559 22 O 4.026553 4.374398 5.404838 4.641310 1.420424 23 O 4.645918 3.946177 4.898028 4.023603 1.420582 16 17 18 19 20 16 C 0.000000 17 C 1.383351 0.000000 18 H 3.089684 3.089629 0.000000 19 H 1.081416 2.212137 4.046511 0.000000 20 H 2.212303 1.081398 4.046544 2.692358 0.000000 21 H 2.862169 2.862232 1.807004 3.561373 3.561956 22 O 2.259436 1.392867 2.062466 3.257444 2.109975 23 O 1.392866 2.259439 2.062507 2.110017 3.257752 21 22 23 21 H 0.000000 22 O 2.074957 0.000000 23 O 2.075135 2.287907 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813877 -0.705499 1.466767 2 6 0 1.102598 -1.366344 0.286921 3 6 0 1.103266 1.366495 0.286862 4 6 0 0.813826 0.705925 1.466586 5 1 0 0.370831 -1.245012 2.300045 6 1 0 0.963674 -2.445295 0.238615 7 1 0 0.964642 2.445460 0.238165 8 1 0 0.370826 1.245649 2.299771 9 6 0 2.083455 0.778591 -0.706997 10 1 0 3.088577 1.138395 -0.447213 11 1 0 1.885080 1.172462 -1.712876 12 6 0 2.081943 -0.779079 -0.708131 13 1 0 3.086984 -1.141290 -0.451473 14 1 0 1.880288 -1.171122 -1.714105 15 6 0 -2.587928 0.000633 0.206786 16 6 0 -0.755993 -0.692247 -0.889108 17 6 0 -0.755795 0.691104 -0.890248 18 1 0 -2.857915 0.001631 1.266491 19 1 0 -0.451471 -1.347318 -1.693849 20 1 0 -0.450436 1.345039 -1.695572 21 1 0 -3.494085 0.000072 -0.424825 22 8 0 -1.797023 1.144193 -0.083630 23 8 0 -1.797038 -1.143713 -0.081346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535880 0.9990293 0.9273922 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1494939076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001632 -0.000013 -0.000312 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586387 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000011892 0.000008941 -0.000001925 2 6 -0.000000074 0.000004994 0.000005233 3 6 -0.000014567 0.000006985 -0.000033202 4 6 -0.000001423 0.000004294 0.000038137 5 1 -0.000000314 0.000003257 0.000001188 6 1 -0.000003921 0.000000142 -0.000002087 7 1 0.000006429 0.000000686 -0.000006360 8 1 0.000012167 0.000003228 -0.000007776 9 6 0.000003781 -0.000002231 0.000004613 10 1 0.000001730 -0.000003940 -0.000010806 11 1 0.000008927 0.000001676 -0.000000398 12 6 0.000002780 -0.000006024 -0.000005567 13 1 0.000002228 0.000002013 0.000005261 14 1 -0.000005265 -0.000002960 0.000002169 15 6 -0.000018167 0.000057543 0.000027520 16 6 -0.000026495 0.000044588 -0.000015570 17 6 0.000009935 -0.000051057 -0.000009812 18 1 -0.000005665 -0.000001651 0.000000851 19 1 -0.000013603 0.000008110 0.000006284 20 1 -0.000003807 0.000000420 -0.000000877 21 1 -0.000016839 0.000005649 -0.000002081 22 8 -0.000000355 -0.000057809 0.000011446 23 8 0.000074410 -0.000026854 -0.000006240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074410 RMS 0.000018814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044550 RMS 0.000008745 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03812 0.00044 0.00195 0.00318 0.00504 Eigenvalues --- 0.01343 0.01355 0.01514 0.01589 0.02318 Eigenvalues --- 0.02462 0.02547 0.02786 0.03208 0.03416 Eigenvalues --- 0.03640 0.04080 0.04357 0.04646 0.04973 Eigenvalues --- 0.05214 0.05612 0.07085 0.07235 0.07476 Eigenvalues --- 0.07688 0.07878 0.08528 0.09079 0.09491 Eigenvalues --- 0.09672 0.10005 0.10589 0.10964 0.11806 Eigenvalues --- 0.11877 0.12783 0.14641 0.18552 0.18780 Eigenvalues --- 0.23119 0.25512 0.25692 0.25823 0.28563 Eigenvalues --- 0.29200 0.29931 0.30457 0.31519 0.31839 Eigenvalues --- 0.32111 0.32779 0.34080 0.34982 0.35754 Eigenvalues --- 0.35859 0.36127 0.37171 0.38010 0.38657 Eigenvalues --- 0.39384 0.40640 0.43165 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D75 D79 1 0.57923 0.56029 0.17793 -0.15643 -0.15250 D82 R21 D2 D71 D11 1 0.13359 -0.12606 -0.12065 0.11671 0.11469 RFO step: Lambda0=1.128983362D-09 Lambda=-2.69834752D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099575 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 0.00000 0.00000 -0.00004 -0.00004 2.61306 R2 2.66720 0.00001 0.00000 0.00002 0.00002 2.66723 R3 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R4 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R5 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R6 4.34711 0.00001 0.00000 0.00100 0.00100 4.34811 R7 2.61294 0.00003 0.00000 0.00013 0.00013 2.61307 R8 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R9 2.86227 -0.00001 0.00000 -0.00004 -0.00004 2.86223 R10 4.34959 -0.00002 0.00000 -0.00060 -0.00060 4.34899 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R13 2.07550 0.00000 0.00000 0.00002 0.00002 2.07553 R14 2.94357 0.00000 0.00000 -0.00003 -0.00003 2.94354 R15 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R16 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R17 2.06653 0.00000 0.00000 0.00002 0.00002 2.06654 R18 2.08731 -0.00001 0.00000 -0.00007 -0.00007 2.08725 R19 2.68421 0.00004 0.00000 0.00019 0.00019 2.68440 R20 2.68451 -0.00004 0.00000 -0.00011 -0.00011 2.68440 R21 2.61416 0.00004 0.00000 0.00013 0.00013 2.61429 R22 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R23 2.63214 0.00002 0.00000 0.00000 0.00000 2.63214 R24 2.04355 0.00000 0.00000 0.00002 0.00002 2.04356 R25 2.63214 0.00002 0.00000 0.00003 0.00003 2.63216 A1 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A2 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A3 2.09023 0.00000 0.00000 0.00003 0.00003 2.09025 A4 2.07686 0.00000 0.00000 0.00009 0.00009 2.07695 A5 2.10627 0.00000 0.00000 -0.00019 -0.00019 2.10608 A6 1.69860 0.00000 0.00000 -0.00005 -0.00005 1.69855 A7 2.02364 0.00000 0.00000 0.00003 0.00003 2.02367 A8 1.73614 0.00000 0.00000 0.00000 0.00000 1.73615 A9 1.64380 -0.00001 0.00000 0.00019 0.00019 1.64398 A10 2.07702 0.00000 0.00000 -0.00009 -0.00009 2.07692 A11 2.10583 0.00000 0.00000 0.00024 0.00024 2.10607 A12 1.69822 0.00001 0.00000 0.00015 0.00015 1.69837 A13 2.02376 0.00000 0.00000 -0.00012 -0.00012 2.02364 A14 1.73661 -0.00001 0.00000 0.00001 0.00001 1.73662 A15 1.64409 0.00000 0.00000 -0.00021 -0.00021 1.64388 A16 2.06899 -0.00001 0.00000 -0.00004 -0.00004 2.06895 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A18 2.09675 0.00000 0.00000 -0.00008 -0.00008 2.09668 A19 1.88573 0.00000 0.00000 0.00021 0.00021 1.88594 A20 1.92289 0.00000 0.00000 -0.00014 -0.00014 1.92275 A21 1.96925 0.00000 0.00000 -0.00007 -0.00007 1.96918 A22 1.83831 0.00000 0.00000 -0.00006 -0.00006 1.83825 A23 1.90554 0.00000 0.00000 0.00006 0.00007 1.90561 A24 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A25 1.96912 0.00000 0.00000 0.00007 0.00007 1.96919 A26 1.88617 0.00000 0.00000 -0.00021 -0.00021 1.88597 A27 1.92261 0.00000 0.00000 0.00012 0.00012 1.92273 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A29 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93666 A30 1.83820 0.00000 0.00000 0.00004 0.00004 1.83824 A31 1.93005 0.00001 0.00000 0.00003 0.00003 1.93009 A32 1.91226 0.00000 0.00000 -0.00005 -0.00005 1.91221 A33 1.91212 0.00000 0.00000 0.00008 0.00008 1.91220 A34 1.91802 -0.00001 0.00000 -0.00010 -0.00010 1.91792 A35 1.91808 -0.00002 0.00000 -0.00016 -0.00016 1.91792 A36 1.87242 0.00003 0.00000 0.00020 0.00020 1.87262 A37 1.86852 0.00000 0.00000 -0.00014 -0.00014 1.86838 A38 1.54621 0.00000 0.00000 -0.00017 -0.00017 1.54603 A39 1.78484 0.00001 0.00000 0.00005 0.00005 1.78489 A40 2.22069 0.00000 0.00000 0.00021 0.00021 2.22090 A41 1.90150 -0.00001 0.00000 0.00005 0.00005 1.90155 A42 2.03273 0.00001 0.00000 -0.00011 -0.00011 2.03262 A43 1.86829 -0.00001 0.00000 0.00007 0.00007 1.86836 A44 1.54613 0.00000 0.00000 -0.00004 -0.00004 1.54609 A45 1.78459 0.00000 0.00000 0.00029 0.00029 1.78489 A46 2.22102 0.00000 0.00000 -0.00016 -0.00016 2.22086 A47 1.90150 0.00001 0.00000 0.00006 0.00006 1.90155 A48 2.03269 0.00000 0.00000 -0.00006 -0.00006 2.03263 A49 1.84705 -0.00002 0.00000 0.00017 0.00017 1.84722 A50 1.84693 0.00001 0.00000 0.00031 0.00030 1.84723 D1 -2.98717 0.00000 0.00000 -0.00013 -0.00013 -2.98729 D2 0.58089 0.00000 0.00000 0.00002 0.00002 0.58091 D3 -1.15237 0.00000 0.00000 -0.00012 -0.00012 -1.15249 D4 -0.09529 0.00000 0.00000 0.00009 0.00009 -0.09520 D5 -2.81042 0.00000 0.00000 0.00024 0.00024 -2.81018 D6 1.73951 0.00000 0.00000 0.00009 0.00009 1.73960 D7 -0.00067 0.00000 0.00000 0.00064 0.00064 -0.00004 D8 2.89292 -0.00001 0.00000 0.00012 0.00012 2.89304 D9 -2.89349 0.00000 0.00000 0.00042 0.00042 -2.89307 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00001 D11 -0.54893 0.00000 0.00000 -0.00145 -0.00145 -0.55038 D12 1.55974 0.00000 0.00000 -0.00154 -0.00154 1.55820 D13 -2.72378 0.00000 0.00000 -0.00154 -0.00154 -2.72532 D14 3.00675 0.00000 0.00000 -0.00132 -0.00132 3.00544 D15 -1.16775 0.00000 0.00000 -0.00141 -0.00141 -1.16917 D16 0.83191 0.00000 0.00000 -0.00141 -0.00141 0.83049 D17 1.21505 0.00000 0.00000 -0.00142 -0.00142 1.21363 D18 -2.95946 0.00000 0.00000 -0.00152 -0.00152 -2.96098 D19 -0.95980 0.00000 0.00000 -0.00152 -0.00152 -0.96132 D20 0.99719 0.00000 0.00000 -0.00065 -0.00065 0.99654 D21 -3.03932 0.00000 0.00000 -0.00052 -0.00052 -3.03983 D22 -1.00077 0.00001 0.00000 -0.00067 -0.00067 -1.00143 D23 3.11124 0.00000 0.00000 -0.00056 -0.00056 3.11068 D24 -0.92526 0.00000 0.00000 -0.00043 -0.00043 -0.92569 D25 1.11329 0.00001 0.00000 -0.00058 -0.00058 1.11271 D26 -1.12657 0.00000 0.00000 -0.00049 -0.00049 -1.12706 D27 1.12011 0.00000 0.00000 -0.00035 -0.00035 1.11975 D28 -3.12453 0.00001 0.00000 -0.00051 -0.00050 -3.12503 D29 2.98751 0.00000 0.00000 -0.00001 -0.00001 2.98750 D30 0.09486 0.00000 0.00000 0.00050 0.00050 0.09536 D31 -0.58092 0.00000 0.00000 0.00002 0.00002 -0.58090 D32 2.80963 0.00001 0.00000 0.00053 0.00053 2.81016 D33 1.15235 0.00001 0.00000 -0.00008 -0.00008 1.15227 D34 -1.74030 0.00001 0.00000 0.00043 0.00043 -1.73987 D35 -1.55646 0.00000 0.00000 -0.00161 -0.00161 -1.55807 D36 2.72703 0.00000 0.00000 -0.00158 -0.00158 2.72545 D37 0.55189 0.00000 0.00000 -0.00143 -0.00143 0.55047 D38 1.17069 0.00000 0.00000 -0.00158 -0.00158 1.16912 D39 -0.82900 0.00000 0.00000 -0.00155 -0.00155 -0.83055 D40 -3.00414 0.00000 0.00000 -0.00139 -0.00139 -3.00553 D41 2.96310 -0.00001 0.00000 -0.00170 -0.00170 2.96140 D42 0.96340 -0.00001 0.00000 -0.00167 -0.00167 0.96173 D43 -1.21174 -0.00001 0.00000 -0.00151 -0.00151 -1.21325 D44 -0.99581 0.00000 0.00000 -0.00069 -0.00069 -0.99650 D45 3.04041 0.00000 0.00000 -0.00052 -0.00052 3.03989 D46 1.00194 0.00000 0.00000 -0.00047 -0.00047 1.00147 D47 -3.11004 0.00000 0.00000 -0.00063 -0.00063 -3.11067 D48 0.92618 0.00000 0.00000 -0.00046 -0.00046 0.92572 D49 -1.11228 0.00000 0.00000 -0.00041 -0.00041 -1.11270 D50 1.12750 0.00000 0.00000 -0.00046 -0.00046 1.12704 D51 -1.11946 0.00000 0.00000 -0.00029 -0.00029 -1.11975 D52 3.12526 0.00000 0.00000 -0.00024 -0.00024 3.12501 D53 -0.00204 0.00000 0.00000 0.00198 0.00198 -0.00007 D54 -2.09959 0.00000 0.00000 0.00219 0.00219 -2.09740 D55 2.16509 0.00000 0.00000 0.00216 0.00216 2.16724 D56 2.09497 0.00000 0.00000 0.00224 0.00224 2.09721 D57 -0.00258 0.00000 0.00000 0.00246 0.00246 -0.00012 D58 -2.02109 0.00000 0.00000 0.00242 0.00242 -2.01866 D59 -2.16963 0.00000 0.00000 0.00221 0.00221 -2.16742 D60 2.01601 0.00000 0.00000 0.00243 0.00243 2.01844 D61 -0.00250 0.00000 0.00000 0.00239 0.00239 -0.00011 D62 2.37777 0.00000 0.00000 -0.00182 -0.00182 2.37595 D63 -1.78142 0.00001 0.00000 -0.00187 -0.00187 -1.78330 D64 0.30335 -0.00001 0.00000 -0.00201 -0.00201 0.30134 D65 -2.37807 0.00000 0.00000 0.00212 0.00212 -2.37596 D66 1.78117 0.00000 0.00000 0.00213 0.00213 1.78330 D67 -0.30357 0.00001 0.00000 0.00222 0.00222 -0.30135 D68 -0.00078 0.00000 0.00000 0.00077 0.00077 0.00000 D69 1.77217 0.00000 0.00000 0.00070 0.00070 1.77287 D70 -1.91837 0.00001 0.00000 0.00038 0.00038 -1.91799 D71 -1.77385 0.00001 0.00000 0.00102 0.00102 -1.77283 D72 -0.00091 0.00000 0.00000 0.00095 0.00095 0.00004 D73 2.59174 0.00001 0.00000 0.00063 0.00063 2.59236 D74 1.91721 0.00001 0.00000 0.00078 0.00078 1.91799 D75 -2.59303 0.00000 0.00000 0.00071 0.00071 -2.59232 D76 -0.00038 0.00001 0.00000 0.00039 0.00039 0.00000 D77 2.16233 -0.00001 0.00000 -0.00172 -0.00172 2.16061 D78 0.18871 -0.00001 0.00000 -0.00160 -0.00160 0.18711 D79 -2.46986 -0.00001 0.00000 -0.00192 -0.00192 -2.47178 D80 -2.16138 0.00001 0.00000 0.00078 0.00078 -2.16059 D81 -0.18813 0.00000 0.00000 0.00102 0.00102 -0.18711 D82 2.47104 0.00001 0.00000 0.00069 0.00069 2.47173 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004671 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.343522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816829 0.760688 1.489899 2 6 0 -1.146390 1.355734 0.286001 3 6 0 -1.079677 -1.373037 0.418727 4 6 0 -0.782353 -0.648660 1.558441 5 1 0 -0.369785 1.350773 2.285944 6 1 0 -1.035024 2.433954 0.182069 7 1 0 -0.915768 -2.449559 0.419691 8 1 0 -0.308951 -1.136246 2.406903 9 6 0 -2.093940 -0.858037 -0.581344 10 1 0 -3.084323 -1.229319 -0.283880 11 1 0 -1.905350 -1.295133 -1.571136 12 6 0 -2.131931 0.697312 -0.657035 13 1 0 -3.139952 1.047041 -0.394778 14 1 0 -1.962401 1.044940 -1.685004 15 6 0 2.573865 0.074285 0.192543 16 6 0 0.703487 0.668145 -0.896966 17 6 0 0.737451 -0.713231 -0.829909 18 1 0 2.863810 0.132529 1.245363 19 1 0 0.365764 1.275115 -1.725800 20 1 0 0.431891 -1.413380 -1.595327 21 1 0 3.467563 0.064755 -0.456445 22 8 0 1.806087 -1.100906 -0.025023 23 8 0 1.749907 1.183827 -0.135941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401933 2.732812 0.000000 4 C 1.411435 2.401920 1.382777 0.000000 5 H 1.087077 2.145440 3.377808 2.167303 0.000000 6 H 2.134911 1.088927 3.814601 3.385373 2.458071 7 H 3.385383 3.814618 1.088928 2.134898 4.268901 8 H 2.167301 3.377794 2.145445 1.087077 2.490701 9 C 2.922555 2.559477 1.514627 2.518487 4.009101 10 H 3.499707 3.280679 2.129065 3.005059 4.541981 11 H 3.844634 3.324466 2.155775 3.387227 4.922992 12 C 2.518499 1.514638 2.559463 2.922557 3.491890 13 H 3.005146 2.129094 3.280748 3.499820 3.866827 14 H 3.387202 2.155766 3.324380 3.844571 4.289334 15 C 3.694738 3.935879 3.936276 3.694932 3.831034 16 C 2.831439 2.300920 3.012831 3.157645 3.427654 17 C 3.157488 3.012429 2.301389 2.831640 3.898028 18 H 3.741857 4.300966 4.301296 3.742029 3.608749 19 H 3.464662 2.518026 3.701488 3.975591 4.079320 20 H 3.975486 3.701129 2.518507 3.464886 4.831924 21 H 4.756952 4.848341 4.848769 4.757153 4.888740 22 O 3.555308 3.853432 2.932338 3.067883 4.010701 23 O 3.067660 2.931914 3.853798 3.555457 3.222808 6 7 8 9 10 6 H 0.000000 7 H 4.890744 0.000000 8 H 4.268887 2.458054 0.000000 9 C 3.541370 2.218806 3.491877 0.000000 10 H 4.223305 2.585851 3.866739 1.098724 0.000000 11 H 4.211565 2.505068 4.289352 1.098321 1.746808 12 C 2.218834 3.541354 4.009104 1.557654 2.181331 13 H 2.585923 4.223336 4.542106 2.181346 2.279739 14 H 2.505064 4.211496 4.922923 2.203790 2.897260 15 C 4.311870 4.312647 3.831371 4.822502 5.825930 16 C 2.702742 3.751753 3.898257 3.202257 4.280625 17 C 3.751072 2.703602 3.427951 2.845967 3.894927 18 H 4.650598 4.651250 3.609069 5.375627 6.290748 19 H 2.635351 4.485382 4.832094 3.451125 4.500492 20 H 4.484746 2.636313 4.079644 2.777839 3.757331 21 H 5.127776 5.128642 4.889092 5.638923 6.680690 22 O 4.539828 3.070038 3.223182 3.946985 4.898940 23 O 3.069168 4.540489 4.010946 4.375243 5.405085 11 12 13 14 15 11 H 0.000000 12 C 2.203805 0.000000 13 H 2.897212 1.098724 0.000000 14 H 2.343536 1.098319 1.746801 0.000000 15 C 5.004922 4.822288 5.825711 5.004504 0.000000 16 C 3.333917 2.845701 3.894583 2.805341 2.244552 17 C 2.805784 3.202010 4.280438 3.333400 2.244550 18 H 5.719771 5.375457 6.290593 5.719428 1.093568 19 H 3.433374 2.777516 3.756818 2.339871 3.161920 20 H 2.340356 3.450883 4.500339 3.432785 3.161910 21 H 5.653320 5.638678 6.680415 5.652842 1.104523 22 O 4.025290 4.375045 5.404970 4.643457 1.420525 23 O 4.643914 3.946759 4.898615 4.024937 1.420525 16 17 18 19 20 16 C 0.000000 17 C 1.383420 0.000000 18 H 3.089248 3.089250 0.000000 19 H 1.081404 2.212305 4.046424 0.000000 20 H 2.212288 1.081406 4.046429 2.692471 0.000000 21 H 2.863259 2.863258 1.807003 3.563339 3.563318 22 O 2.259548 1.392881 2.062528 3.257706 2.109955 23 O 1.392868 2.259533 2.062525 2.109938 3.257676 21 22 23 21 H 0.000000 22 O 2.074943 0.000000 23 O 2.074942 2.288114 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813566 -0.705429 1.466865 2 6 0 1.102638 -1.366360 0.287176 3 6 0 1.103193 1.366452 0.286735 4 6 0 0.813831 0.706006 1.466630 5 1 0 0.370224 -1.244842 2.300062 6 1 0 0.963640 -2.445294 0.238780 7 1 0 0.964770 2.445450 0.238079 8 1 0 0.370697 1.245859 2.299653 9 6 0 2.082952 0.778523 -0.707502 10 1 0 3.088073 1.139364 -0.449200 11 1 0 1.883152 1.171383 -1.713509 12 6 0 2.082601 -0.779130 -0.707291 13 1 0 3.087583 -1.140375 -0.449009 14 1 0 1.882516 -1.172153 -1.713175 15 6 0 -2.587524 0.000210 0.207599 16 6 0 -0.755904 -0.691895 -0.889749 17 6 0 -0.755818 0.691525 -0.890100 18 1 0 -2.855703 0.000489 1.267774 19 1 0 -0.450764 -1.346658 -1.694491 20 1 0 -0.450623 1.345813 -1.695211 21 1 0 -3.494707 0.000106 -0.422473 22 8 0 -1.797187 1.144147 -0.083378 23 8 0 -1.797323 -1.143966 -0.082805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533924 0.9990073 0.9273899 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1369349297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000010 -0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004597 0.000007402 0.000000095 2 6 -0.000001995 0.000000099 0.000002352 3 6 -0.000008273 0.000005677 0.000020184 4 6 -0.000001729 -0.000008702 -0.000016559 5 1 -0.000000012 -0.000000399 -0.000000524 6 1 -0.000001393 0.000000431 0.000001444 7 1 0.000013529 0.000002113 -0.000007826 8 1 -0.000000525 -0.000000137 -0.000000005 9 6 0.000005213 0.000002028 -0.000000718 10 1 -0.000000546 -0.000001761 -0.000002573 11 1 0.000001457 0.000000715 -0.000000511 12 6 0.000001524 0.000002957 -0.000000557 13 1 0.000001035 0.000000028 -0.000001423 14 1 0.000000745 0.000001001 -0.000002638 15 6 -0.000005980 -0.000000299 -0.000008148 16 6 0.000009204 -0.000031672 0.000010478 17 6 0.000020387 0.000017184 -0.000008129 18 1 0.000001290 -0.000000074 0.000002070 19 1 0.000000269 -0.000002089 0.000000123 20 1 -0.000004385 -0.000001681 0.000007898 21 1 0.000005390 0.000000201 0.000005722 22 8 -0.000022881 0.000006480 -0.000002930 23 8 -0.000007726 0.000000499 0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031672 RMS 0.000007746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021802 RMS 0.000003630 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03809 0.00051 0.00210 0.00319 0.00499 Eigenvalues --- 0.01341 0.01346 0.01498 0.01585 0.02320 Eigenvalues --- 0.02452 0.02550 0.02781 0.03210 0.03348 Eigenvalues --- 0.03639 0.04080 0.04357 0.04637 0.04974 Eigenvalues --- 0.05214 0.05612 0.07085 0.07236 0.07476 Eigenvalues --- 0.07688 0.07880 0.08528 0.09080 0.09490 Eigenvalues --- 0.09698 0.10006 0.10590 0.10966 0.11805 Eigenvalues --- 0.11877 0.12790 0.14640 0.18553 0.18777 Eigenvalues --- 0.23136 0.25515 0.25697 0.25825 0.28563 Eigenvalues --- 0.29218 0.29931 0.30457 0.31519 0.31839 Eigenvalues --- 0.32105 0.32779 0.34079 0.34982 0.35754 Eigenvalues --- 0.35859 0.36126 0.37169 0.38007 0.38658 Eigenvalues --- 0.39384 0.40640 0.43166 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D79 D75 1 0.58042 0.55897 0.17951 -0.15569 -0.15481 D82 R21 D2 D71 D11 1 0.13398 -0.12619 -0.12058 0.11857 0.11260 RFO step: Lambda0=1.679750262D-09 Lambda=-2.37644420D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019987 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R6 4.34811 0.00000 0.00000 0.00009 0.00009 4.34819 R7 2.61307 -0.00001 0.00000 -0.00002 -0.00002 2.61305 R8 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R10 4.34899 -0.00001 0.00000 -0.00052 -0.00052 4.34848 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.94354 0.00000 0.00000 0.00002 0.00002 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R19 2.68440 0.00000 0.00000 -0.00003 -0.00003 2.68437 R20 2.68440 0.00000 0.00000 0.00001 0.00001 2.68441 R21 2.61429 -0.00002 0.00000 -0.00005 -0.00005 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00002 0.00000 -0.00005 -0.00005 2.63211 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00002 0.00002 2.09669 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A5 2.10608 0.00000 0.00000 -0.00005 -0.00005 2.10603 A6 1.69855 0.00000 0.00000 -0.00001 -0.00001 1.69854 A7 2.02367 0.00000 0.00000 0.00003 0.00003 2.02370 A8 1.73615 0.00000 0.00000 0.00004 0.00004 1.73619 A9 1.64398 0.00000 0.00000 0.00002 0.00002 1.64400 A10 2.07692 0.00000 0.00000 0.00002 0.00002 2.07695 A11 2.10607 0.00000 0.00000 0.00003 0.00003 2.10610 A12 1.69837 0.00000 0.00000 0.00008 0.00008 1.69845 A13 2.02364 0.00000 0.00000 0.00003 0.00003 2.02367 A14 1.73662 -0.00001 0.00000 -0.00028 -0.00028 1.73634 A15 1.64388 0.00000 0.00000 -0.00001 -0.00001 1.64387 A16 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.88594 0.00000 0.00000 0.00004 0.00004 1.88598 A20 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A25 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A26 1.88597 0.00000 0.00000 -0.00002 -0.00002 1.88595 A27 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83826 A31 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 A32 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A33 1.91220 0.00000 0.00000 -0.00001 -0.00001 1.91219 A34 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A35 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A36 1.87262 -0.00001 0.00000 -0.00002 -0.00002 1.87260 A37 1.86838 0.00000 0.00000 0.00001 0.00001 1.86839 A38 1.54603 0.00000 0.00000 0.00005 0.00005 1.54609 A39 1.78489 -0.00001 0.00000 -0.00010 -0.00010 1.78479 A40 2.22090 0.00000 0.00000 -0.00003 -0.00003 2.22087 A41 1.90155 0.00000 0.00000 0.00002 0.00002 1.90157 A42 2.03262 0.00000 0.00000 0.00001 0.00001 2.03263 A43 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A44 1.54609 0.00000 0.00000 -0.00007 -0.00007 1.54602 A45 1.78489 -0.00001 0.00000 -0.00001 -0.00001 1.78487 A46 2.22086 0.00000 0.00000 0.00003 0.00003 2.22090 A47 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A48 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A49 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A50 1.84723 0.00000 0.00000 -0.00005 -0.00005 1.84719 D1 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D2 0.58091 0.00000 0.00000 0.00010 0.00010 0.58101 D3 -1.15249 0.00000 0.00000 0.00009 0.00009 -1.15240 D4 -0.09520 0.00000 0.00000 0.00003 0.00003 -0.09518 D5 -2.81018 0.00000 0.00000 0.00007 0.00007 -2.81011 D6 1.73960 0.00000 0.00000 0.00007 0.00007 1.73967 D7 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00006 D8 2.89304 0.00000 0.00000 0.00002 0.00002 2.89306 D9 -2.89307 0.00000 0.00000 0.00012 0.00012 -2.89295 D10 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D11 -0.55038 0.00000 0.00000 -0.00034 -0.00034 -0.55072 D12 1.55820 0.00000 0.00000 -0.00038 -0.00038 1.55782 D13 -2.72532 0.00000 0.00000 -0.00036 -0.00036 -2.72568 D14 3.00544 0.00000 0.00000 -0.00030 -0.00030 3.00514 D15 -1.16917 0.00000 0.00000 -0.00033 -0.00033 -1.16950 D16 0.83049 0.00000 0.00000 -0.00032 -0.00032 0.83018 D17 1.21363 0.00000 0.00000 -0.00036 -0.00036 1.21327 D18 -2.96098 0.00000 0.00000 -0.00039 -0.00039 -2.96137 D19 -0.96132 0.00000 0.00000 -0.00037 -0.00037 -0.96169 D20 0.99654 0.00000 0.00000 -0.00016 -0.00016 0.99638 D21 -3.03983 0.00000 0.00000 -0.00017 -0.00017 -3.04000 D22 -1.00143 0.00000 0.00000 -0.00015 -0.00015 -1.00159 D23 3.11068 0.00000 0.00000 -0.00015 -0.00015 3.11052 D24 -0.92569 0.00000 0.00000 -0.00016 -0.00016 -0.92585 D25 1.11271 0.00000 0.00000 -0.00014 -0.00014 1.11256 D26 -1.12706 0.00000 0.00000 -0.00011 -0.00011 -1.12717 D27 1.11975 0.00000 0.00000 -0.00012 -0.00012 1.11963 D28 -3.12503 0.00000 0.00000 -0.00010 -0.00010 -3.12514 D29 2.98750 -0.00001 0.00000 -0.00025 -0.00025 2.98725 D30 0.09536 0.00000 0.00000 -0.00018 -0.00018 0.09519 D31 -0.58090 0.00000 0.00000 -0.00003 -0.00003 -0.58093 D32 2.81016 0.00000 0.00000 0.00004 0.00004 2.81020 D33 1.15227 0.00000 0.00000 0.00002 0.00002 1.15228 D34 -1.73987 0.00000 0.00000 0.00009 0.00009 -1.73978 D35 -1.55807 0.00000 0.00000 -0.00026 -0.00026 -1.55833 D36 2.72545 0.00000 0.00000 -0.00025 -0.00025 2.72520 D37 0.55047 0.00000 0.00000 -0.00022 -0.00022 0.55024 D38 1.16912 0.00000 0.00000 -0.00005 -0.00005 1.16907 D39 -0.83055 0.00000 0.00000 -0.00004 -0.00004 -0.83059 D40 -3.00553 0.00001 0.00000 -0.00001 -0.00001 -3.00555 D41 2.96140 0.00000 0.00000 -0.00035 -0.00035 2.96105 D42 0.96173 0.00000 0.00000 -0.00035 -0.00035 0.96138 D43 -1.21325 0.00000 0.00000 -0.00032 -0.00032 -1.21357 D44 -0.99650 0.00000 0.00000 -0.00014 -0.00014 -0.99664 D45 3.03989 0.00000 0.00000 -0.00015 -0.00015 3.03974 D46 1.00147 0.00000 0.00000 -0.00016 -0.00016 1.00132 D47 -3.11067 0.00000 0.00000 -0.00012 -0.00012 -3.11079 D48 0.92572 0.00000 0.00000 -0.00013 -0.00013 0.92559 D49 -1.11270 0.00000 0.00000 -0.00013 -0.00013 -1.11283 D50 1.12704 0.00000 0.00000 -0.00010 -0.00010 1.12694 D51 -1.11975 0.00000 0.00000 -0.00011 -0.00011 -1.11986 D52 3.12501 0.00000 0.00000 -0.00012 -0.00012 3.12490 D53 -0.00007 0.00000 0.00000 0.00038 0.00038 0.00031 D54 -2.09740 0.00000 0.00000 0.00042 0.00042 -2.09697 D55 2.16724 0.00000 0.00000 0.00041 0.00041 2.16765 D56 2.09721 0.00000 0.00000 0.00043 0.00043 2.09765 D57 -0.00012 0.00000 0.00000 0.00047 0.00047 0.00036 D58 -2.01866 0.00000 0.00000 0.00046 0.00046 -2.01820 D59 -2.16742 0.00000 0.00000 0.00042 0.00042 -2.16700 D60 2.01844 0.00000 0.00000 0.00046 0.00046 2.01890 D61 -0.00011 0.00000 0.00000 0.00045 0.00045 0.00034 D62 2.37595 0.00000 0.00000 0.00019 0.00019 2.37614 D63 -1.78330 0.00000 0.00000 0.00016 0.00016 -1.78313 D64 0.30134 0.00000 0.00000 0.00021 0.00021 0.30155 D65 -2.37596 0.00000 0.00000 -0.00014 -0.00014 -2.37610 D66 1.78330 0.00000 0.00000 -0.00011 -0.00011 1.78319 D67 -0.30135 0.00000 0.00000 -0.00015 -0.00015 -0.30150 D68 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 D69 1.77287 0.00000 0.00000 0.00009 0.00009 1.77297 D70 -1.91799 0.00001 0.00000 0.00017 0.00017 -1.91782 D71 -1.77283 0.00000 0.00000 0.00009 0.00009 -1.77274 D72 0.00004 0.00000 0.00000 0.00002 0.00002 0.00007 D73 2.59236 0.00000 0.00000 0.00010 0.00010 2.59247 D74 1.91799 0.00000 0.00000 0.00007 0.00007 1.91806 D75 -2.59232 0.00000 0.00000 0.00000 0.00000 -2.59232 D76 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D77 2.16061 0.00000 0.00000 0.00003 0.00003 2.16064 D78 0.18711 0.00000 0.00000 0.00005 0.00005 0.18715 D79 -2.47178 0.00000 0.00000 0.00004 0.00004 -2.47174 D80 -2.16059 0.00000 0.00000 -0.00019 -0.00019 -2.16078 D81 -0.18711 0.00000 0.00000 -0.00018 -0.00018 -0.18729 D82 2.47173 0.00000 0.00000 -0.00010 -0.00010 2.47162 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.104236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5146 -DE/DX = 0.0 ! ! R10 R(3,17) 2.3014 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5414 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1307 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7627 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.0007 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.6695 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.32 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.9477 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.474 -DE/DX = 0.0 ! ! A9 A(12,2,16) 94.1932 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.999 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.6691 -DE/DX = 0.0 ! ! A12 A(4,3,17) 97.3092 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.9461 -DE/DX = 0.0 ! ! A14 A(7,3,17) 99.5009 -DE/DX = 0.0 ! ! A15 A(9,3,17) 94.1873 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5421 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7625 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1308 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.0565 -DE/DX = 0.0 ! ! A20 A(3,9,11) 110.1655 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.324 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1834 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9636 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.8262 -DE/DX = 0.0 ! ! A26 A(2,12,13) 108.058 -DE/DX = 0.0 ! ! A27 A(2,12,14) 110.1642 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1845 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9625 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3235 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5858 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5614 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5612 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8886 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8885 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2932 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.0501 -DE/DX = 0.0 ! ! A38 A(2,16,19) 88.5812 -DE/DX = 0.0 ! ! A39 A(2,16,23) 102.2665 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2482 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9507 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4606 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.049 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5846 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2665 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2462 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9511 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.461 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8379 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8387 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.1594 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.2837 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -66.0329 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.4548 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -161.0117 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 99.6717 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.002 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.7589 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7605 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -31.5343 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 89.2784 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -156.1495 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 172.1988 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -66.9884 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 47.5837 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 69.5356 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -169.6516 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -55.0795 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) 57.0975 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1695 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3778 -DE/DX = 0.0 ! ! D23 D(6,2,16,17) 178.2287 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -53.0383 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 63.7534 -DE/DX = 0.0 ! ! D26 D(12,2,16,17) -64.5758 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) 64.1572 -DE/DX = 0.0 ! ! D28 D(12,2,16,23) -179.0511 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.171 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.464 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.2828 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 161.0101 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 66.0199 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) -99.6871 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -89.2708 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 156.1567 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 31.5393 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 66.9856 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -47.587 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -172.2043 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 169.6757 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 55.1032 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -69.5141 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -57.0951 -DE/DX = 0.0 ! ! D45 D(4,3,17,20) 174.1731 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) 57.3802 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -178.2282 -DE/DX = 0.0 ! ! D48 D(7,3,17,20) 53.0399 -DE/DX = 0.0 ! ! D49 D(7,3,17,22) -63.7529 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 64.5749 -DE/DX = 0.0 ! ! D51 D(9,3,17,20) -64.157 -DE/DX = 0.0 ! ! D52 D(9,3,17,22) 179.0501 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0038 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -120.1719 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 124.1739 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 120.1615 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0067 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.6608 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -124.1838 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6481 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0061 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1322 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1753 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2657 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1324 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1753 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2658 -DE/DX = 0.0 ! ! D68 D(2,16,17,3) -0.0002 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 101.578 -DE/DX = 0.0 ! ! D70 D(2,16,17,22) -109.893 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5758 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0024 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5314 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.8929 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5288 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0001 -DE/DX = 0.0 ! ! D77 D(2,16,23,15) 123.7937 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7204 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6227 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -123.7928 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7206 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816829 0.760688 1.489899 2 6 0 -1.146390 1.355734 0.286001 3 6 0 -1.079677 -1.373037 0.418727 4 6 0 -0.782353 -0.648660 1.558441 5 1 0 -0.369785 1.350773 2.285944 6 1 0 -1.035024 2.433954 0.182069 7 1 0 -0.915768 -2.449559 0.419691 8 1 0 -0.308951 -1.136246 2.406903 9 6 0 -2.093940 -0.858037 -0.581344 10 1 0 -3.084323 -1.229319 -0.283880 11 1 0 -1.905350 -1.295133 -1.571136 12 6 0 -2.131931 0.697312 -0.657035 13 1 0 -3.139952 1.047041 -0.394778 14 1 0 -1.962401 1.044940 -1.685004 15 6 0 2.573865 0.074285 0.192543 16 6 0 0.703487 0.668145 -0.896966 17 6 0 0.737451 -0.713231 -0.829909 18 1 0 2.863810 0.132529 1.245363 19 1 0 0.365764 1.275115 -1.725800 20 1 0 0.431891 -1.413380 -1.595327 21 1 0 3.467563 0.064755 -0.456445 22 8 0 1.806087 -1.100906 -0.025023 23 8 0 1.749907 1.183827 -0.135941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401933 2.732812 0.000000 4 C 1.411435 2.401920 1.382777 0.000000 5 H 1.087077 2.145440 3.377808 2.167303 0.000000 6 H 2.134911 1.088927 3.814601 3.385373 2.458071 7 H 3.385383 3.814618 1.088928 2.134898 4.268901 8 H 2.167301 3.377794 2.145445 1.087077 2.490701 9 C 2.922555 2.559477 1.514627 2.518487 4.009101 10 H 3.499707 3.280679 2.129065 3.005059 4.541981 11 H 3.844634 3.324466 2.155775 3.387227 4.922992 12 C 2.518499 1.514638 2.559463 2.922557 3.491890 13 H 3.005146 2.129094 3.280748 3.499820 3.866827 14 H 3.387202 2.155766 3.324380 3.844571 4.289334 15 C 3.694738 3.935879 3.936276 3.694932 3.831034 16 C 2.831439 2.300920 3.012831 3.157645 3.427654 17 C 3.157488 3.012429 2.301389 2.831640 3.898028 18 H 3.741857 4.300966 4.301296 3.742029 3.608749 19 H 3.464662 2.518026 3.701488 3.975591 4.079320 20 H 3.975486 3.701129 2.518507 3.464886 4.831924 21 H 4.756952 4.848341 4.848769 4.757153 4.888740 22 O 3.555308 3.853432 2.932338 3.067883 4.010701 23 O 3.067660 2.931914 3.853798 3.555457 3.222808 6 7 8 9 10 6 H 0.000000 7 H 4.890744 0.000000 8 H 4.268887 2.458054 0.000000 9 C 3.541370 2.218806 3.491877 0.000000 10 H 4.223305 2.585851 3.866739 1.098724 0.000000 11 H 4.211565 2.505068 4.289352 1.098321 1.746808 12 C 2.218834 3.541354 4.009104 1.557654 2.181331 13 H 2.585923 4.223336 4.542106 2.181346 2.279739 14 H 2.505064 4.211496 4.922923 2.203790 2.897260 15 C 4.311870 4.312647 3.831371 4.822502 5.825930 16 C 2.702742 3.751753 3.898257 3.202257 4.280625 17 C 3.751072 2.703602 3.427951 2.845967 3.894927 18 H 4.650598 4.651250 3.609069 5.375627 6.290748 19 H 2.635351 4.485382 4.832094 3.451125 4.500492 20 H 4.484746 2.636313 4.079644 2.777839 3.757331 21 H 5.127776 5.128642 4.889092 5.638923 6.680690 22 O 4.539828 3.070038 3.223182 3.946985 4.898940 23 O 3.069168 4.540489 4.010946 4.375243 5.405085 11 12 13 14 15 11 H 0.000000 12 C 2.203805 0.000000 13 H 2.897212 1.098724 0.000000 14 H 2.343536 1.098319 1.746801 0.000000 15 C 5.004922 4.822288 5.825711 5.004504 0.000000 16 C 3.333917 2.845701 3.894583 2.805341 2.244552 17 C 2.805784 3.202010 4.280438 3.333400 2.244550 18 H 5.719771 5.375457 6.290593 5.719428 1.093568 19 H 3.433374 2.777516 3.756818 2.339871 3.161920 20 H 2.340356 3.450883 4.500339 3.432785 3.161910 21 H 5.653320 5.638678 6.680415 5.652842 1.104523 22 O 4.025290 4.375045 5.404970 4.643457 1.420525 23 O 4.643914 3.946759 4.898615 4.024937 1.420525 16 17 18 19 20 16 C 0.000000 17 C 1.383420 0.000000 18 H 3.089248 3.089250 0.000000 19 H 1.081404 2.212305 4.046424 0.000000 20 H 2.212288 1.081406 4.046429 2.692471 0.000000 21 H 2.863259 2.863258 1.807003 3.563339 3.563318 22 O 2.259548 1.392881 2.062528 3.257706 2.109955 23 O 1.392868 2.259533 2.062525 2.109938 3.257676 21 22 23 21 H 0.000000 22 O 2.074943 0.000000 23 O 2.074942 2.288114 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813566 -0.705429 1.466865 2 6 0 1.102638 -1.366360 0.287176 3 6 0 1.103193 1.366452 0.286735 4 6 0 0.813831 0.706006 1.466630 5 1 0 0.370224 -1.244842 2.300062 6 1 0 0.963640 -2.445294 0.238780 7 1 0 0.964770 2.445450 0.238079 8 1 0 0.370697 1.245859 2.299653 9 6 0 2.082952 0.778523 -0.707502 10 1 0 3.088073 1.139364 -0.449200 11 1 0 1.883152 1.171383 -1.713509 12 6 0 2.082601 -0.779130 -0.707291 13 1 0 3.087583 -1.140375 -0.449009 14 1 0 1.882516 -1.172153 -1.713175 15 6 0 -2.587524 0.000210 0.207599 16 6 0 -0.755904 -0.691895 -0.889749 17 6 0 -0.755818 0.691525 -0.890100 18 1 0 -2.855703 0.000489 1.267774 19 1 0 -0.450764 -1.346658 -1.694491 20 1 0 -0.450623 1.345813 -1.695211 21 1 0 -3.494707 0.000106 -0.422473 22 8 0 -1.797187 1.144147 -0.083378 23 8 0 -1.797323 -1.143966 -0.082805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533924 0.9990073 0.9273899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40848 -0.39751 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00463 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30576 0.31743 0.32866 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53040 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62643 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73814 0.74711 Alpha virt. eigenvalues -- 0.76304 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12041 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19959 1.20294 1.25150 1.28995 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39990 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46302 1.48672 1.53311 1.56383 1.58409 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67986 1.73242 1.74682 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85801 1.87088 1.89380 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96126 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01314 2.01545 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09874 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27820 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41460 2.44860 2.45987 2.46406 Alpha virt. eigenvalues -- 2.48231 2.51087 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67412 2.69190 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76759 2.80343 2.88864 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01187 4.12427 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36075 4.37987 4.44861 Alpha virt. eigenvalues -- 4.50899 4.60323 4.87092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863753 0.567564 -0.040451 0.513826 0.366955 -0.038390 2 C 0.567564 4.996765 -0.023075 -0.040444 -0.049077 0.361727 3 C -0.040451 -0.023075 4.996690 0.567576 0.005863 0.000197 4 C 0.513826 -0.040444 0.567576 4.863718 -0.050072 0.007059 5 H 0.366955 -0.049077 0.005863 -0.050072 0.612037 -0.007911 6 H -0.038390 0.361727 0.000197 0.007059 -0.007911 0.610155 7 H 0.007058 0.000197 0.361730 -0.038392 -0.000146 -0.000003 8 H -0.050071 0.005863 -0.049077 0.366952 -0.007056 -0.000146 9 C -0.030117 -0.035087 0.371245 -0.024799 -0.000116 0.005215 10 H 0.001827 0.002206 -0.034298 -0.005806 -0.000002 -0.000109 11 H 0.000899 0.001629 -0.037702 0.003489 0.000016 -0.000165 12 C -0.024794 0.371228 -0.035088 -0.030119 0.005622 -0.053192 13 H -0.005805 -0.034286 0.002206 0.001827 -0.000064 -0.000543 14 H 0.003489 -0.037713 0.001628 0.000899 -0.000185 -0.001210 15 C 0.002094 0.001062 0.001061 0.002092 0.000109 -0.000074 16 C -0.014290 0.108673 -0.005090 -0.027126 0.000046 -0.008928 17 C -0.027143 -0.005103 0.108642 -0.014256 0.000247 0.000945 18 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000003 19 H -0.000241 -0.025389 0.001565 0.001155 -0.000105 0.000006 20 H 0.001155 0.001566 -0.025365 -0.000243 0.000012 -0.000045 21 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000000 22 O 0.002495 -0.000064 -0.020425 0.001624 -0.000013 -0.000014 23 O 0.001626 -0.020447 -0.000063 0.002492 0.000455 0.000695 7 8 9 10 11 12 1 C 0.007058 -0.050071 -0.030117 0.001827 0.000899 -0.024794 2 C 0.000197 0.005863 -0.035087 0.002206 0.001629 0.371228 3 C 0.361730 -0.049077 0.371245 -0.034298 -0.037702 -0.035088 4 C -0.038392 0.366952 -0.024799 -0.005806 0.003489 -0.030119 5 H -0.000146 -0.007056 -0.000116 -0.000002 0.000016 0.005622 6 H -0.000003 -0.000146 0.005215 -0.000109 -0.000165 -0.053192 7 H 0.610163 -0.007911 -0.053195 -0.000542 -0.001212 0.005215 8 H -0.007911 0.612036 0.005622 -0.000064 -0.000185 -0.000116 9 C -0.053195 0.005622 5.075053 0.368646 0.356914 0.329151 10 H -0.000542 -0.000064 0.368646 0.601481 -0.043450 -0.035157 11 H -0.001212 -0.000185 0.356914 -0.043450 0.625235 -0.028744 12 C 0.005215 -0.000116 0.329151 -0.035157 -0.028744 5.075099 13 H -0.000109 -0.000002 -0.035152 -0.010680 0.004711 0.368639 14 H -0.000165 0.000016 -0.028746 0.004712 -0.011487 0.356909 15 C -0.000073 0.000109 0.000003 0.000000 -0.000011 0.000003 16 C 0.000943 0.000247 -0.008670 0.000388 0.000464 -0.016338 17 C -0.008911 0.000047 -0.016314 0.002105 -0.005285 -0.008677 18 H 0.000003 0.000088 -0.000003 0.000000 -0.000001 -0.000003 19 H -0.000045 0.000012 0.000177 0.000014 -0.000510 -0.002067 20 H 0.000008 -0.000105 -0.002063 -0.000275 0.007905 0.000177 21 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 22 O 0.000692 0.000454 0.000366 -0.000024 0.000142 0.000172 23 O -0.000014 -0.000013 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C -0.005805 0.003489 0.002094 -0.014290 -0.027143 -0.000027 2 C -0.034286 -0.037713 0.001062 0.108673 -0.005103 0.000223 3 C 0.002206 0.001628 0.001061 -0.005090 0.108642 0.000223 4 C 0.001827 0.000899 0.002092 -0.027126 -0.014256 -0.000027 5 H -0.000064 -0.000185 0.000109 0.000046 0.000247 0.000088 6 H -0.000543 -0.001210 -0.000074 -0.008928 0.000945 0.000003 7 H -0.000109 -0.000165 -0.000073 0.000943 -0.008911 0.000003 8 H -0.000002 0.000016 0.000109 0.000247 0.000047 0.000088 9 C -0.035152 -0.028746 0.000003 -0.008670 -0.016314 -0.000003 10 H -0.010680 0.004712 0.000000 0.000388 0.002105 0.000000 11 H 0.004711 -0.011487 -0.000011 0.000464 -0.005285 -0.000001 12 C 0.368639 0.356909 0.000003 -0.016338 -0.008677 -0.000003 13 H 0.601471 -0.043449 0.000000 0.002107 0.000388 0.000000 14 H -0.043449 0.625253 -0.000011 -0.005289 0.000464 -0.000001 15 C 0.000000 -0.000011 4.653396 -0.062512 -0.062513 0.370047 16 C 0.002107 -0.005289 -0.062512 4.925841 0.511393 0.005086 17 C 0.000388 0.000464 -0.062513 0.511393 4.925781 0.005085 18 H 0.000000 -0.000001 0.370047 0.005086 0.005085 0.603078 19 H -0.000275 0.007915 0.005511 0.363411 -0.045546 -0.000316 20 H 0.000014 -0.000511 0.005511 -0.045551 0.363410 -0.000316 21 H 0.000000 0.000001 0.344927 0.005053 0.005056 -0.067645 22 O -0.000001 -0.000004 0.265666 -0.040895 0.232666 -0.034082 23 O -0.000024 0.000142 0.265667 0.232648 -0.040901 -0.034083 19 20 21 22 23 1 C -0.000241 0.001155 0.000173 0.002495 0.001626 2 C -0.025389 0.001566 -0.000104 -0.000064 -0.020447 3 C 0.001565 -0.025365 -0.000104 -0.020425 -0.000063 4 C 0.001155 -0.000243 0.000173 0.001624 0.002492 5 H -0.000105 0.000012 0.000002 -0.000013 0.000455 6 H 0.000006 -0.000045 0.000000 -0.000014 0.000695 7 H -0.000045 0.000008 0.000000 0.000692 -0.000014 8 H 0.000012 -0.000105 0.000002 0.000454 -0.000013 9 C 0.000177 -0.002063 0.000003 0.000366 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000510 0.007905 0.000001 0.000142 -0.000004 12 C -0.002067 0.000177 0.000003 0.000172 0.000367 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007915 -0.000511 0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.344927 0.265666 0.265667 16 C 0.363411 -0.045551 0.005053 -0.040895 0.232648 17 C -0.045546 0.363410 0.005056 0.232666 -0.040901 18 H -0.000316 -0.000316 -0.067645 -0.034082 -0.034083 19 H 0.566940 -0.000241 0.000721 0.002095 -0.034864 20 H -0.000241 0.566938 0.000721 -0.034867 0.002095 21 H 0.000721 0.000721 0.685949 -0.050473 -0.050473 22 O 0.002095 -0.034867 -0.050473 8.198838 -0.046011 23 O -0.034864 0.002095 -0.050473 -0.046011 8.198885 Mulliken charges: 1 1 C -0.101587 2 C -0.147912 3 C -0.147888 4 C -0.101598 5 H 0.123297 6 H 0.124731 7 H 0.124709 8 H 0.123299 9 C -0.278304 10 H 0.149027 11 H 0.127352 12 C -0.278290 13 H 0.149026 14 H 0.127342 15 C 0.207934 16 C 0.078390 17 C 0.078419 18 H 0.152579 19 H 0.160078 20 H 0.160065 21 H 0.126016 22 O -0.478338 23 O -0.478346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021709 2 C -0.023182 3 C -0.023180 4 C 0.021701 9 C -0.001924 12 C -0.001922 15 C 0.486530 16 C 0.238468 17 C 0.238485 22 O -0.478338 23 O -0.478346 Electronic spatial extent (au): = 1485.2167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.0005 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1432 XY= -0.0001 XZ= -2.8241 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3018 ZZ= 1.8581 XY= -0.0001 XZ= -2.8241 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7686 YYY= -0.0026 ZZZ= -0.9036 XYY= 4.0810 XXY= 0.0036 XXZ= 0.4504 XZZ= -11.0208 YZZ= 0.0031 YYZ= -2.8060 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9541 YYYY= -453.5228 ZZZZ= -374.8223 XXXY= -0.0147 XXXZ= -18.8607 YYYX= 0.0090 YYYZ= 0.0048 ZZZX= -10.3940 ZZZY= -0.0034 XXYY= -281.2308 XXZZ= -255.2366 YYZZ= -134.5011 XXYZ= 0.0043 YYXZ= -1.1848 ZZXY= 0.0005 N-N= 6.491369349297D+02 E-N=-2.463381542593D+03 KE= 4.958690757805D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|DP2615|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.8168292265 ,0.760687943,1.489898654|C,-1.1463896042,1.3557339904,0.286001182|C,-1 .0796768911,-1.3730374905,0.4187273871|C,-0.7823526081,-0.648659974,1. 5584411764|H,-0.3697850324,1.350772874,2.2859440635|H,-1.0350239599,2. 4339535181,0.1820687012|H,-0.9157679338,-2.4495587373,0.4196907926|H,- 0.3089506056,-1.1362457822,2.4069031942|C,-2.0939398334,-0.8580372282, -0.5813435312|H,-3.084323232,-1.2293193678,-0.2838796487|H,-1.90535036 54,-1.2951328462,-1.5711364789|C,-2.1319309444,0.6973122164,-0.6570354 387|H,-3.1399518963,1.0470411695,-0.394778152|H,-1.9624010006,1.044939 8784,-1.6850036605|C,2.573864935,0.0742849377,0.1925429507|C,0.7034871 338,0.6681452624,-0.8969659929|C,0.7374509356,-0.7132313031,-0.8299087 584|H,2.863810467,0.1325287783,1.2453631945|H,0.3657642922,1.275115022 2,-1.7258000334|H,0.4318909883,-1.4133796238,-1.5953268517|H,3.4675626 675,0.0647546191,-0.4564448397|O,1.806087481,-1.1009064343,-0.02502307 47|O,1.7499072333,1.1838265778,-0.1359408355||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.4905865|RMSD=4.767e-009|RMSF=7.746e-006|Dipole=-0.0 591419,-0.0220066,-0.4247396|Quadrupole=0.4157751,-1.6979346,1.2821595 ,0.1555154,2.1139213,0.1968289|PG=C01 [X(C9H12O2)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 28 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:17:05 2017. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8168292265,0.760687943,1.489898654 C,0,-1.1463896042,1.3557339904,0.286001182 C,0,-1.0796768911,-1.3730374905,0.4187273871 C,0,-0.7823526081,-0.648659974,1.5584411764 H,0,-0.3697850324,1.350772874,2.2859440635 H,0,-1.0350239599,2.4339535181,0.1820687012 H,0,-0.9157679338,-2.4495587373,0.4196907926 H,0,-0.3089506056,-1.1362457822,2.4069031942 C,0,-2.0939398334,-0.8580372282,-0.5813435312 H,0,-3.084323232,-1.2293193678,-0.2838796487 H,0,-1.9053503654,-1.2951328462,-1.5711364789 C,0,-2.1319309444,0.6973122164,-0.6570354387 H,0,-3.1399518963,1.0470411695,-0.394778152 H,0,-1.9624010006,1.0449398784,-1.6850036605 C,0,2.573864935,0.0742849377,0.1925429507 C,0,0.7034871338,0.6681452624,-0.8969659929 C,0,0.7374509356,-0.7132313031,-0.8299087584 H,0,2.863810467,0.1325287783,1.2453631945 H,0,0.3657642922,1.2751150222,-1.7258000334 H,0,0.4318909883,-1.4133796238,-1.5953268517 H,0,3.4675626675,0.0647546191,-0.4564448397 O,0,1.806087481,-1.1009064343,-0.0250230747 O,0,1.7499072333,1.1838265778,-0.1359408355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3009 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.3014 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5414 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7627 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.0007 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6695 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.32 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.9477 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 99.474 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 94.1932 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.999 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.6691 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 97.3092 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.9461 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 99.5009 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 94.1873 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5421 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7625 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1308 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 108.0565 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 110.1655 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.324 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1834 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9636 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.8262 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 108.058 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 110.1642 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1845 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9625 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3235 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5858 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5614 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5612 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8886 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8885 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2932 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.0501 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 88.5812 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 102.2665 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2482 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9507 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4606 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.049 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5846 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 102.2665 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2462 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9511 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.461 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8379 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8387 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.1594 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.2837 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -66.0329 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.4548 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -161.0117 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 99.6717 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 165.7589 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7605 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -31.5343 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 89.2784 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -156.1495 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 172.1988 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -66.9884 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 47.5837 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 69.5356 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -169.6516 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -55.0795 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) 57.0975 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.1695 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.3778 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,17) 178.2287 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -53.0383 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 63.7534 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,17) -64.5758 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) 64.1572 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,23) -179.0511 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.171 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.464 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -33.2828 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 161.0101 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 66.0199 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,8) -99.6871 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -89.2708 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 156.1567 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 31.5393 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 66.9856 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -47.587 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -172.2043 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 169.6757 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 55.1032 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -69.5141 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -57.0951 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,20) 174.1731 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) 57.3802 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -178.2282 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,20) 53.0399 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,22) -63.7529 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 64.5749 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,20) -64.157 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,22) 179.0501 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0038 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -120.1719 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 124.1739 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) 120.1615 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0067 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.6608 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) -124.1838 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.6481 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0061 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1322 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1753 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2657 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1324 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1753 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2658 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,3) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 101.578 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,22) -109.893 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -101.5758 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0024 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5314 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.8929 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5288 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(2,16,23,15) 123.7937 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7204 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6227 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -123.7928 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7206 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6197 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 -0.816829 0.760688 1.489899 2 6 0 -1.146390 1.355734 0.286001 3 6 0 -1.079677 -1.373037 0.418727 4 6 0 -0.782353 -0.648660 1.558441 5 1 0 -0.369785 1.350773 2.285944 6 1 0 -1.035024 2.433954 0.182069 7 1 0 -0.915768 -2.449559 0.419691 8 1 0 -0.308951 -1.136246 2.406903 9 6 0 -2.093940 -0.858037 -0.581344 10 1 0 -3.084323 -1.229319 -0.283880 11 1 0 -1.905350 -1.295133 -1.571136 12 6 0 -2.131931 0.697312 -0.657035 13 1 0 -3.139952 1.047041 -0.394778 14 1 0 -1.962401 1.044940 -1.685004 15 6 0 2.573865 0.074285 0.192543 16 6 0 0.703487 0.668145 -0.896966 17 6 0 0.737451 -0.713231 -0.829909 18 1 0 2.863810 0.132529 1.245363 19 1 0 0.365764 1.275115 -1.725800 20 1 0 0.431891 -1.413380 -1.595327 21 1 0 3.467563 0.064755 -0.456445 22 8 0 1.806087 -1.100906 -0.025023 23 8 0 1.749907 1.183827 -0.135941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401933 2.732812 0.000000 4 C 1.411435 2.401920 1.382777 0.000000 5 H 1.087077 2.145440 3.377808 2.167303 0.000000 6 H 2.134911 1.088927 3.814601 3.385373 2.458071 7 H 3.385383 3.814618 1.088928 2.134898 4.268901 8 H 2.167301 3.377794 2.145445 1.087077 2.490701 9 C 2.922555 2.559477 1.514627 2.518487 4.009101 10 H 3.499707 3.280679 2.129065 3.005059 4.541981 11 H 3.844634 3.324466 2.155775 3.387227 4.922992 12 C 2.518499 1.514638 2.559463 2.922557 3.491890 13 H 3.005146 2.129094 3.280748 3.499820 3.866827 14 H 3.387202 2.155766 3.324380 3.844571 4.289334 15 C 3.694738 3.935879 3.936276 3.694932 3.831034 16 C 2.831439 2.300920 3.012831 3.157645 3.427654 17 C 3.157488 3.012429 2.301389 2.831640 3.898028 18 H 3.741857 4.300966 4.301296 3.742029 3.608749 19 H 3.464662 2.518026 3.701488 3.975591 4.079320 20 H 3.975486 3.701129 2.518507 3.464886 4.831924 21 H 4.756952 4.848341 4.848769 4.757153 4.888740 22 O 3.555308 3.853432 2.932338 3.067883 4.010701 23 O 3.067660 2.931914 3.853798 3.555457 3.222808 6 7 8 9 10 6 H 0.000000 7 H 4.890744 0.000000 8 H 4.268887 2.458054 0.000000 9 C 3.541370 2.218806 3.491877 0.000000 10 H 4.223305 2.585851 3.866739 1.098724 0.000000 11 H 4.211565 2.505068 4.289352 1.098321 1.746808 12 C 2.218834 3.541354 4.009104 1.557654 2.181331 13 H 2.585923 4.223336 4.542106 2.181346 2.279739 14 H 2.505064 4.211496 4.922923 2.203790 2.897260 15 C 4.311870 4.312647 3.831371 4.822502 5.825930 16 C 2.702742 3.751753 3.898257 3.202257 4.280625 17 C 3.751072 2.703602 3.427951 2.845967 3.894927 18 H 4.650598 4.651250 3.609069 5.375627 6.290748 19 H 2.635351 4.485382 4.832094 3.451125 4.500492 20 H 4.484746 2.636313 4.079644 2.777839 3.757331 21 H 5.127776 5.128642 4.889092 5.638923 6.680690 22 O 4.539828 3.070038 3.223182 3.946985 4.898940 23 O 3.069168 4.540489 4.010946 4.375243 5.405085 11 12 13 14 15 11 H 0.000000 12 C 2.203805 0.000000 13 H 2.897212 1.098724 0.000000 14 H 2.343536 1.098319 1.746801 0.000000 15 C 5.004922 4.822288 5.825711 5.004504 0.000000 16 C 3.333917 2.845701 3.894583 2.805341 2.244552 17 C 2.805784 3.202010 4.280438 3.333400 2.244550 18 H 5.719771 5.375457 6.290593 5.719428 1.093568 19 H 3.433374 2.777516 3.756818 2.339871 3.161920 20 H 2.340356 3.450883 4.500339 3.432785 3.161910 21 H 5.653320 5.638678 6.680415 5.652842 1.104523 22 O 4.025290 4.375045 5.404970 4.643457 1.420525 23 O 4.643914 3.946759 4.898615 4.024937 1.420525 16 17 18 19 20 16 C 0.000000 17 C 1.383420 0.000000 18 H 3.089248 3.089250 0.000000 19 H 1.081404 2.212305 4.046424 0.000000 20 H 2.212288 1.081406 4.046429 2.692471 0.000000 21 H 2.863259 2.863258 1.807003 3.563339 3.563318 22 O 2.259548 1.392881 2.062528 3.257706 2.109955 23 O 1.392868 2.259533 2.062525 2.109938 3.257676 21 22 23 21 H 0.000000 22 O 2.074943 0.000000 23 O 2.074942 2.288114 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813566 -0.705429 1.466865 2 6 0 1.102638 -1.366360 0.287176 3 6 0 1.103193 1.366452 0.286735 4 6 0 0.813831 0.706006 1.466630 5 1 0 0.370224 -1.244842 2.300062 6 1 0 0.963640 -2.445294 0.238780 7 1 0 0.964770 2.445450 0.238079 8 1 0 0.370697 1.245859 2.299653 9 6 0 2.082952 0.778523 -0.707502 10 1 0 3.088073 1.139364 -0.449200 11 1 0 1.883152 1.171383 -1.713509 12 6 0 2.082601 -0.779130 -0.707291 13 1 0 3.087583 -1.140375 -0.449009 14 1 0 1.882516 -1.172153 -1.713175 15 6 0 -2.587524 0.000210 0.207599 16 6 0 -0.755904 -0.691895 -0.889749 17 6 0 -0.755818 0.691525 -0.890100 18 1 0 -2.855703 0.000489 1.267774 19 1 0 -0.450764 -1.346658 -1.694491 20 1 0 -0.450623 1.345813 -1.695211 21 1 0 -3.494707 0.000106 -0.422473 22 8 0 -1.797187 1.144147 -0.083378 23 8 0 -1.797323 -1.143966 -0.082805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533924 0.9990073 0.9273899 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1369349297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.60D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40848 -0.39751 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00463 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30576 0.31743 0.32866 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53040 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62643 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73814 0.74711 Alpha virt. eigenvalues -- 0.76304 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12041 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19959 1.20294 1.25150 1.28995 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39990 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46302 1.48672 1.53311 1.56383 1.58409 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67986 1.73242 1.74682 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85801 1.87088 1.89380 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96126 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01314 2.01545 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09874 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27820 2.27960 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41460 2.44860 2.45987 2.46406 Alpha virt. eigenvalues -- 2.48231 2.51087 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67412 2.69190 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76759 2.80343 2.88864 2.89674 2.94340 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01187 4.12427 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36075 4.37987 4.44861 Alpha virt. eigenvalues -- 4.50899 4.60323 4.87092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863753 0.567564 -0.040451 0.513826 0.366955 -0.038390 2 C 0.567564 4.996765 -0.023075 -0.040444 -0.049077 0.361727 3 C -0.040451 -0.023075 4.996691 0.567576 0.005863 0.000197 4 C 0.513826 -0.040444 0.567576 4.863718 -0.050072 0.007059 5 H 0.366955 -0.049077 0.005863 -0.050072 0.612037 -0.007911 6 H -0.038390 0.361727 0.000197 0.007059 -0.007911 0.610155 7 H 0.007058 0.000197 0.361730 -0.038392 -0.000146 -0.000003 8 H -0.050071 0.005863 -0.049077 0.366952 -0.007056 -0.000146 9 C -0.030117 -0.035087 0.371245 -0.024799 -0.000116 0.005215 10 H 0.001827 0.002206 -0.034298 -0.005806 -0.000002 -0.000109 11 H 0.000899 0.001629 -0.037702 0.003489 0.000016 -0.000165 12 C -0.024794 0.371228 -0.035088 -0.030119 0.005622 -0.053192 13 H -0.005805 -0.034286 0.002206 0.001827 -0.000064 -0.000543 14 H 0.003489 -0.037713 0.001628 0.000899 -0.000185 -0.001210 15 C 0.002094 0.001062 0.001061 0.002092 0.000109 -0.000074 16 C -0.014290 0.108673 -0.005090 -0.027126 0.000046 -0.008928 17 C -0.027143 -0.005103 0.108642 -0.014256 0.000247 0.000945 18 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000003 19 H -0.000241 -0.025389 0.001565 0.001155 -0.000105 0.000006 20 H 0.001155 0.001566 -0.025365 -0.000243 0.000012 -0.000045 21 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000000 22 O 0.002495 -0.000064 -0.020425 0.001624 -0.000013 -0.000014 23 O 0.001626 -0.020447 -0.000063 0.002492 0.000455 0.000695 7 8 9 10 11 12 1 C 0.007058 -0.050071 -0.030117 0.001827 0.000899 -0.024794 2 C 0.000197 0.005863 -0.035087 0.002206 0.001629 0.371228 3 C 0.361730 -0.049077 0.371245 -0.034298 -0.037702 -0.035088 4 C -0.038392 0.366952 -0.024799 -0.005806 0.003489 -0.030119 5 H -0.000146 -0.007056 -0.000116 -0.000002 0.000016 0.005622 6 H -0.000003 -0.000146 0.005215 -0.000109 -0.000165 -0.053192 7 H 0.610163 -0.007911 -0.053195 -0.000542 -0.001212 0.005215 8 H -0.007911 0.612037 0.005622 -0.000064 -0.000185 -0.000116 9 C -0.053195 0.005622 5.075053 0.368646 0.356914 0.329151 10 H -0.000542 -0.000064 0.368646 0.601481 -0.043450 -0.035157 11 H -0.001212 -0.000185 0.356914 -0.043450 0.625235 -0.028744 12 C 0.005215 -0.000116 0.329151 -0.035157 -0.028744 5.075099 13 H -0.000109 -0.000002 -0.035152 -0.010680 0.004711 0.368639 14 H -0.000165 0.000016 -0.028746 0.004712 -0.011487 0.356909 15 C -0.000073 0.000109 0.000003 0.000000 -0.000011 0.000003 16 C 0.000943 0.000247 -0.008670 0.000388 0.000464 -0.016338 17 C -0.008911 0.000047 -0.016314 0.002105 -0.005285 -0.008677 18 H 0.000003 0.000088 -0.000003 0.000000 -0.000001 -0.000003 19 H -0.000045 0.000012 0.000177 0.000014 -0.000510 -0.002067 20 H 0.000008 -0.000105 -0.002063 -0.000275 0.007905 0.000177 21 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 22 O 0.000692 0.000454 0.000366 -0.000024 0.000142 0.000172 23 O -0.000014 -0.000013 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C -0.005805 0.003489 0.002094 -0.014290 -0.027143 -0.000027 2 C -0.034286 -0.037713 0.001062 0.108673 -0.005103 0.000223 3 C 0.002206 0.001628 0.001061 -0.005090 0.108642 0.000223 4 C 0.001827 0.000899 0.002092 -0.027126 -0.014256 -0.000027 5 H -0.000064 -0.000185 0.000109 0.000046 0.000247 0.000088 6 H -0.000543 -0.001210 -0.000074 -0.008928 0.000945 0.000003 7 H -0.000109 -0.000165 -0.000073 0.000943 -0.008911 0.000003 8 H -0.000002 0.000016 0.000109 0.000247 0.000047 0.000088 9 C -0.035152 -0.028746 0.000003 -0.008670 -0.016314 -0.000003 10 H -0.010680 0.004712 0.000000 0.000388 0.002105 0.000000 11 H 0.004711 -0.011487 -0.000011 0.000464 -0.005285 -0.000001 12 C 0.368639 0.356909 0.000003 -0.016338 -0.008677 -0.000003 13 H 0.601471 -0.043449 0.000000 0.002107 0.000388 0.000000 14 H -0.043449 0.625253 -0.000011 -0.005289 0.000464 -0.000001 15 C 0.000000 -0.000011 4.653397 -0.062512 -0.062513 0.370047 16 C 0.002107 -0.005289 -0.062512 4.925840 0.511393 0.005086 17 C 0.000388 0.000464 -0.062513 0.511393 4.925782 0.005085 18 H 0.000000 -0.000001 0.370047 0.005086 0.005085 0.603078 19 H -0.000275 0.007915 0.005511 0.363411 -0.045546 -0.000316 20 H 0.000014 -0.000511 0.005511 -0.045551 0.363410 -0.000316 21 H 0.000000 0.000001 0.344927 0.005053 0.005056 -0.067645 22 O -0.000001 -0.000004 0.265666 -0.040895 0.232666 -0.034082 23 O -0.000024 0.000142 0.265667 0.232648 -0.040901 -0.034083 19 20 21 22 23 1 C -0.000241 0.001155 0.000173 0.002495 0.001626 2 C -0.025389 0.001566 -0.000104 -0.000064 -0.020447 3 C 0.001565 -0.025365 -0.000104 -0.020425 -0.000063 4 C 0.001155 -0.000243 0.000173 0.001624 0.002492 5 H -0.000105 0.000012 0.000002 -0.000013 0.000455 6 H 0.000006 -0.000045 0.000000 -0.000014 0.000695 7 H -0.000045 0.000008 0.000000 0.000692 -0.000014 8 H 0.000012 -0.000105 0.000002 0.000454 -0.000013 9 C 0.000177 -0.002063 0.000003 0.000366 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000510 0.007905 0.000001 0.000142 -0.000004 12 C -0.002067 0.000177 0.000003 0.000172 0.000367 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007915 -0.000511 0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.344927 0.265666 0.265667 16 C 0.363411 -0.045551 0.005053 -0.040895 0.232648 17 C -0.045546 0.363410 0.005056 0.232666 -0.040901 18 H -0.000316 -0.000316 -0.067645 -0.034082 -0.034083 19 H 0.566940 -0.000241 0.000721 0.002095 -0.034864 20 H -0.000241 0.566938 0.000721 -0.034867 0.002095 21 H 0.000721 0.000721 0.685949 -0.050473 -0.050473 22 O 0.002095 -0.034867 -0.050473 8.198838 -0.046011 23 O -0.034864 0.002095 -0.050473 -0.046011 8.198885 Mulliken charges: 1 1 C -0.101587 2 C -0.147912 3 C -0.147889 4 C -0.101598 5 H 0.123297 6 H 0.124730 7 H 0.124709 8 H 0.123299 9 C -0.278304 10 H 0.149027 11 H 0.127353 12 C -0.278290 13 H 0.149026 14 H 0.127342 15 C 0.207934 16 C 0.078391 17 C 0.078419 18 H 0.152579 19 H 0.160078 20 H 0.160065 21 H 0.126016 22 O -0.478338 23 O -0.478346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021710 2 C -0.023182 3 C -0.023181 4 C 0.021701 9 C -0.001924 12 C -0.001922 15 C 0.486530 16 C 0.238469 17 C 0.238484 22 O -0.478338 23 O -0.478346 APT charges: 1 1 C -0.068116 2 C 0.096402 3 C 0.096376 4 C -0.068004 5 H 0.007987 6 H -0.023337 7 H -0.023367 8 H 0.007984 9 C 0.094274 10 H -0.051920 11 H -0.045907 12 C 0.094274 13 H -0.051913 14 H -0.045914 15 C 0.812929 16 C 0.311535 17 C 0.311570 18 H -0.052745 19 H 0.010303 20 H 0.010276 21 H -0.128392 22 O -0.647157 23 O -0.647137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060130 2 C 0.073064 3 C 0.073009 4 C -0.060021 9 C -0.003553 12 C -0.003552 15 C 0.631791 16 C 0.321838 17 C 0.321846 22 O -0.647157 23 O -0.647137 Electronic spatial extent (au): = 1485.2167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.0005 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1432 XY= -0.0001 XZ= -2.8241 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3018 ZZ= 1.8581 XY= -0.0001 XZ= -2.8241 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7686 YYY= -0.0026 ZZZ= -0.9036 XYY= 4.0810 XXY= 0.0036 XXZ= 0.4504 XZZ= -11.0208 YZZ= 0.0031 YYZ= -2.8060 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9541 YYYY= -453.5228 ZZZZ= -374.8223 XXXY= -0.0147 XXXZ= -18.8607 YYYX= 0.0090 YYYZ= 0.0048 ZZZX= -10.3940 ZZZY= -0.0034 XXYY= -281.2308 XXZZ= -255.2366 YYZZ= -134.5011 XXYZ= 0.0043 YYXZ= -1.1848 ZZXY= 0.0005 N-N= 6.491369349297D+02 E-N=-2.463381540701D+03 KE= 4.958690749977D+02 Exact polarizability: 113.358 0.004 96.189 1.770 0.001 95.222 Approx polarizability: 162.477 0.012 176.007 16.889 -0.005 166.126 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 --- -520.8645 -6.2105 -4.4921 -4.1889 0.0009 0.0010 Low frequencies --- 0.0011 65.9039 111.0559 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1858666 6.7613579 5.4590311 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 -- -520.8645 65.8934 111.0552 Red. masses -- 7.0572 3.4195 2.2869 Frc consts -- 1.1281 0.0087 0.0166 IR Inten -- 0.5113 0.3408 1.2885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 7 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8119 162.5961 167.6028 Red. masses -- 4.4009 2.6036 4.6592 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0367 1.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 7 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 8 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 11 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5398 264.5358 391.1311 Red. masses -- 4.1736 4.1078 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 0.04 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 6 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 7 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.02 0.21 -0.29 0.18 0.01 0.28 -0.05 -0.02 0.30 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5354 549.2807 582.5754 Red. masses -- 3.2822 5.4810 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0261 0.0083 1.1349 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.03 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 -0.01 -0.09 6 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 7 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 8 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 9 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 10 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 11 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 12 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 14 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 23 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3692 700.9640 744.6129 Red. masses -- 5.4913 1.1695 6.5817 Frc consts -- 1.1545 0.3386 2.1500 IR Inten -- 2.4069 19.8421 1.5292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 6 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 7 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 8 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 11 1 -0.09 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 12 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1582 817.5625 818.3260 Red. masses -- 1.1467 1.6008 1.5552 Frc consts -- 0.4123 0.6304 0.6136 IR Inten -- 15.4376 1.0692 26.5134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.03 0.00 -0.02 7 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.03 0.00 0.02 8 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 9 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.10 11 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 12 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 14 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.34 0.00 -0.02 0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5985 849.3812 866.8055 Red. masses -- 1.9899 1.6208 3.8507 Frc consts -- 0.8226 0.6890 1.7046 IR Inten -- 0.6375 1.7925 11.9580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 7 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 8 1 -0.09 -0.02 0.04 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 11 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8537 961.4505 961.7300 Red. masses -- 2.1423 1.2949 1.7613 Frc consts -- 1.0820 0.7052 0.9598 IR Inten -- 0.6580 0.1801 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 6 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 7 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 8 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 9 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 10 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.04 -0.01 0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1150 1008.1326 1016.8639 Red. masses -- 3.5433 1.7774 5.8238 Frc consts -- 1.9729 1.0643 3.5480 IR Inten -- 62.0264 6.3574 2.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 2 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 3 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 4 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 5 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 6 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 7 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 8 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 9 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 10 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 13 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9453 1051.8435 1072.3194 Red. masses -- 2.8532 2.0157 1.8904 Frc consts -- 1.7660 1.3140 1.2807 IR Inten -- 4.6126 5.3976 82.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 7 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 8 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 11 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.14 0.00 0.01 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 23 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1808 1111.3796 1163.9630 Red. masses -- 3.0195 1.7461 1.5058 Frc consts -- 2.0758 1.2707 1.2019 IR Inten -- 1.4124 4.7867 9.4500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 5 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 6 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 7 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 8 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 9 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 11 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 12 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 14 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6556 1191.3272 1198.8332 Red. masses -- 1.1796 1.1627 1.9765 Frc consts -- 0.9803 0.9723 1.6736 IR Inten -- 65.4914 0.0072 235.4881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 5 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 6 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 7 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 9 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 11 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 12 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 20 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.36 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5747 1233.9265 1290.5999 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3208 4.8137 3.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 8 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 10 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 11 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 14 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0010 1324.0241 1370.2949 Red. masses -- 1.2559 1.9315 1.3238 Frc consts -- 1.2602 1.9949 1.4646 IR Inten -- 0.5261 9.8606 0.9095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 7 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 8 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 11 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 12 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 -0.02 -0.07 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1405 1459.6317 1461.2124 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5773 IR Inten -- 2.7880 5.4384 58.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 7 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 8 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 11 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.18 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5638 1518.1534 1538.9951 Red. masses -- 1.8468 1.0984 1.2158 Frc consts -- 2.3948 1.4916 1.6966 IR Inten -- 9.6856 0.8052 9.8808 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 6 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 7 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 8 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9549 1573.4523 1613.1348 Red. masses -- 2.6985 1.2334 3.8023 Frc consts -- 3.9137 1.7991 5.8296 IR Inten -- 18.5995 1.2170 1.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 6 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 8 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 10 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 11 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 12 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 13 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 14 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 21 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7530 3016.5002 3032.3300 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.6977 36.2043 76.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 15 6 -0.07 0.00 -0.04 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 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4233 3058.2881 3111.4922 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7295 54.7736 40.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 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 -- 3160.3496 3163.3265 3182.8065 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0147 2.4050 29.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 6 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 7 1 -0.08 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 8 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6399 3240.2225 3259.6024 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2852 0.3579 8.2248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.900981806.534491946.04362 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00006 Z 0.02684 -0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04794 0.04451 Rotational constants (GHZ): 1.95339 0.99901 0.92739 1 imaginary frequencies ignored. Zero-point vibrational energy 507882.5 (Joules/Mol) 121.38683 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.81 159.78 189.65 233.94 241.14 (Kelvin) 334.57 380.61 562.75 759.00 790.29 838.20 859.48 1008.53 1071.33 1123.91 1176.29 1177.39 1205.12 1222.07 1247.14 1332.10 1383.31 1383.71 1398.65 1450.48 1463.04 1474.67 1513.37 1542.83 1554.14 1599.03 1674.68 1708.77 1714.05 1724.85 1744.62 1775.34 1856.88 1877.60 1904.97 1971.55 2021.68 2100.08 2102.36 2134.51 2184.28 2214.27 2257.37 2263.84 2320.94 4268.49 4340.07 4362.84 4364.41 4400.19 4476.74 4547.03 4551.32 4579.34 4602.12 4661.95 4689.83 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.202930 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286712 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.636 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.563 30.710 25.104 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133379D-72 -72.874912 -167.800686 Total V=0 0.126516D+17 16.102146 37.076561 Vib (Bot) 0.280447D-86 -86.552150 -199.293690 Vib (Bot) 1 0.313164D+01 0.495772 1.141557 Vib (Bot) 2 0.184382D+01 0.265718 0.611839 Vib (Bot) 3 0.154593D+01 0.189190 0.435627 Vib (Bot) 4 0.124236D+01 0.094248 0.217014 Vib (Bot) 5 0.120334D+01 0.080387 0.185099 Vib (Bot) 6 0.846042D+00 -0.072608 -0.167186 Vib (Bot) 7 0.732586D+00 -0.135141 -0.311174 Vib (Bot) 8 0.458633D+00 -0.338535 -0.779505 Vib (Bot) 9 0.303858D+00 -0.517329 -1.191195 Vib (Bot) 10 0.285903D+00 -0.543782 -1.252103 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250638D+00 -0.600952 -1.383744 Vib (V=0) 0.266016D+03 2.424908 5.583557 Vib (V=0) 1 0.367130D+01 0.564820 1.300547 Vib (V=0) 2 0.241041D+01 0.382091 0.879797 Vib (V=0) 3 0.212478D+01 0.327314 0.753667 Vib (V=0) 4 0.183920D+01 0.264629 0.609332 Vib (V=0) 5 0.180308D+01 0.256015 0.589497 Vib (V=0) 6 0.148274D+01 0.171066 0.393895 Vib (V=0) 7 0.138695D+01 0.142061 0.327108 Vib (V=0) 8 0.117849D+01 0.071325 0.164231 Vib (V=0) 9 0.108509D+01 0.035466 0.081662 Vib (V=0) 10 0.107597D+01 0.031800 0.073222 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025020 0.057611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645147D+06 5.809659 13.377233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004597 0.000007402 0.000000023 2 6 -0.000001960 0.000000080 0.000002436 3 6 -0.000008259 0.000005677 0.000020182 4 6 -0.000001734 -0.000008602 -0.000016479 5 1 -0.000000024 -0.000000420 -0.000000545 6 1 -0.000001402 0.000000399 0.000001440 7 1 0.000013533 0.000002065 -0.000007831 8 1 -0.000000527 -0.000000155 -0.000000011 9 6 0.000005176 0.000002061 -0.000000753 10 1 -0.000000558 -0.000001773 -0.000002565 11 1 0.000001465 0.000000703 -0.000000519 12 6 0.000001554 0.000002986 -0.000000571 13 1 0.000001024 0.000000020 -0.000001422 14 1 0.000000736 0.000000987 -0.000002625 15 6 -0.000006005 -0.000000261 -0.000008157 16 6 0.000009273 -0.000031626 0.000010492 17 6 0.000020380 0.000017274 -0.000008152 18 1 0.000001297 -0.000000084 0.000002073 19 1 0.000000273 -0.000002120 0.000000155 20 1 -0.000004394 -0.000001714 0.000007873 21 1 0.000005396 0.000000191 0.000005724 22 8 -0.000022848 0.000006447 -0.000002900 23 8 -0.000007801 0.000000461 0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031626 RMS 0.000007743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021822 RMS 0.000003629 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02342 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04449 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09060 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42543 0.43447 0.44314 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D75 D79 1 0.56949 0.56944 0.17307 -0.17303 -0.15254 D82 D2 D31 D11 D37 1 0.15250 -0.12042 0.12039 0.11465 -0.11463 Angle between quadratic step and forces= 63.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014914 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 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R6 4.34811 0.00000 0.00000 0.00022 0.00022 4.34833 R7 2.61307 -0.00001 0.00000 -0.00001 -0.00001 2.61306 R8 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R10 4.34899 -0.00001 0.00000 -0.00068 -0.00068 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68440 R20 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68440 R21 2.61429 -0.00002 0.00000 -0.00004 -0.00004 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63216 -0.00002 0.00000 -0.00004 -0.00004 2.63212 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A5 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A6 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A7 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A8 1.73615 0.00000 0.00000 0.00011 0.00011 1.73626 A9 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A10 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A11 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A12 1.69837 0.00000 0.00000 0.00013 0.00013 1.69849 A13 2.02364 0.00000 0.00000 0.00004 0.00004 2.02368 A14 1.73662 -0.00001 0.00000 -0.00036 -0.00036 1.73626 A15 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A16 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A20 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A25 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A27 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 A32 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A33 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A34 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A35 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A36 1.87262 -0.00001 0.00000 -0.00002 -0.00002 1.87260 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A39 1.78489 -0.00001 0.00000 -0.00005 -0.00005 1.78483 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A44 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A45 1.78489 -0.00001 0.00000 -0.00005 -0.00005 1.78483 A46 2.22086 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A48 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A49 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A50 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 D1 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D2 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D3 -1.15249 0.00000 0.00000 0.00015 0.00015 -1.15234 D4 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09520 D5 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D6 1.73960 0.00000 0.00000 0.00010 0.00010 1.73970 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 2.89304 0.00000 0.00000 -0.00005 -0.00005 2.89299 D9 -2.89307 0.00000 0.00000 0.00008 0.00008 -2.89298 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.55038 0.00000 0.00000 -0.00010 -0.00010 -0.55048 D12 1.55820 0.00000 0.00000 -0.00012 -0.00012 1.55809 D13 -2.72532 0.00000 0.00000 -0.00010 -0.00010 -2.72543 D14 3.00544 0.00000 0.00000 -0.00010 -0.00010 3.00534 D15 -1.16917 0.00000 0.00000 -0.00012 -0.00012 -1.16928 D16 0.83049 0.00000 0.00000 -0.00010 -0.00010 0.83039 D17 1.21363 0.00000 0.00000 -0.00021 -0.00021 1.21342 D18 -2.96098 0.00000 0.00000 -0.00022 -0.00022 -2.96120 D19 -0.96132 0.00000 0.00000 -0.00021 -0.00021 -0.96153 D20 0.99654 0.00000 0.00000 -0.00003 -0.00003 0.99651 D21 -3.03983 0.00000 0.00000 -0.00004 -0.00004 -3.03987 D22 -1.00143 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D23 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11065 D24 -0.92569 0.00000 0.00000 -0.00003 -0.00003 -0.92572 D25 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D26 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D27 1.11975 0.00000 0.00000 -0.00001 -0.00001 1.11975 D28 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D29 2.98750 -0.00001 0.00000 -0.00026 -0.00026 2.98724 D30 0.09536 0.00000 0.00000 -0.00016 -0.00016 0.09520 D31 -0.58090 0.00000 0.00000 -0.00007 -0.00007 -0.58096 D32 2.81016 0.00000 0.00000 0.00003 0.00003 2.81018 D33 1.15227 0.00000 0.00000 0.00008 0.00008 1.15234 D34 -1.73987 0.00000 0.00000 0.00017 0.00017 -1.73970 D35 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D36 2.72545 0.00000 0.00000 -0.00002 -0.00002 2.72542 D37 0.55047 0.00000 0.00000 0.00001 0.00001 0.55047 D38 1.16912 0.00000 0.00000 0.00016 0.00016 1.16928 D39 -0.83055 0.00000 0.00000 0.00016 0.00016 -0.83039 D40 -3.00553 0.00001 0.00000 0.00019 0.00019 -3.00534 D41 2.96140 0.00000 0.00000 -0.00021 -0.00021 2.96120 D42 0.96173 0.00000 0.00000 -0.00021 -0.00021 0.96152 D43 -1.21325 0.00000 0.00000 -0.00018 -0.00018 -1.21343 D44 -0.99650 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D45 3.03989 0.00000 0.00000 -0.00003 -0.00003 3.03986 D46 1.00147 0.00000 0.00000 -0.00003 -0.00003 1.00145 D47 -3.11067 0.00000 0.00000 0.00001 0.00001 -3.11066 D48 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D49 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D50 1.12704 0.00000 0.00000 0.00001 0.00001 1.12706 D51 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D52 3.12501 0.00000 0.00000 0.00000 0.00000 3.12502 D53 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D54 -2.09740 0.00000 0.00000 0.00008 0.00008 -2.09731 D55 2.16724 0.00000 0.00000 0.00008 0.00008 2.16732 D56 2.09721 0.00000 0.00000 0.00011 0.00011 2.09732 D57 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D58 -2.01866 0.00000 0.00000 0.00012 0.00012 -2.01855 D59 -2.16742 0.00000 0.00000 0.00010 0.00010 -2.16731 D60 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D61 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D62 2.37595 0.00000 0.00000 0.00008 0.00008 2.37604 D63 -1.78330 0.00000 0.00000 0.00005 0.00005 -1.78325 D64 0.30134 0.00000 0.00000 0.00010 0.00010 0.30144 D65 -2.37596 0.00000 0.00000 -0.00008 -0.00008 -2.37604 D66 1.78330 0.00000 0.00000 -0.00005 -0.00005 1.78325 D67 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D69 1.77287 0.00000 0.00000 -0.00002 -0.00002 1.77285 D70 -1.91799 0.00001 0.00000 0.00005 0.00005 -1.91794 D71 -1.77283 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 2.59236 0.00000 0.00000 0.00003 0.00003 2.59240 D74 1.91799 0.00000 0.00000 -0.00005 -0.00005 1.91794 D75 -2.59232 0.00000 0.00000 -0.00008 -0.00008 -2.59239 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.16061 0.00000 0.00000 0.00004 0.00004 2.16065 D78 0.18711 0.00000 0.00000 0.00006 0.00006 0.18717 D79 -2.47178 0.00000 0.00000 0.00004 0.00004 -2.47174 D80 -2.16059 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D81 -0.18711 0.00000 0.00000 -0.00006 -0.00006 -0.18717 D82 2.47173 0.00000 0.00000 0.00001 0.00001 2.47174 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.222545D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5146 -DE/DX = 0.0 ! ! R10 R(3,17) 2.3014 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5414 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1307 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7627 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.0007 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.6695 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.32 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.9477 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.474 -DE/DX = 0.0 ! ! A9 A(12,2,16) 94.1932 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.999 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.6691 -DE/DX = 0.0 ! ! A12 A(4,3,17) 97.3092 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.9461 -DE/DX = 0.0 ! ! A14 A(7,3,17) 99.5009 -DE/DX = 0.0 ! ! A15 A(9,3,17) 94.1873 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5421 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7625 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1308 -DE/DX = 0.0 ! ! A19 A(3,9,10) 108.0565 -DE/DX = 0.0 ! ! A20 A(3,9,11) 110.1655 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.324 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1834 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9636 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.8262 -DE/DX = 0.0 ! ! A26 A(2,12,13) 108.058 -DE/DX = 0.0 ! ! A27 A(2,12,14) 110.1642 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1845 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9625 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3235 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5858 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5614 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5612 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8886 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8885 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2932 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.0501 -DE/DX = 0.0 ! ! A38 A(2,16,19) 88.5812 -DE/DX = 0.0 ! ! A39 A(2,16,23) 102.2665 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2482 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9507 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4606 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.049 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5846 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2665 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2462 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9511 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.461 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8379 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8387 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.1594 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.2837 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -66.0329 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.4548 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -161.0117 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 99.6717 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.002 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.7589 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7605 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -31.5343 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 89.2784 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -156.1495 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 172.1988 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -66.9884 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 47.5837 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 69.5356 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -169.6516 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -55.0795 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) 57.0975 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1695 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3778 -DE/DX = 0.0 ! ! D23 D(6,2,16,17) 178.2287 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -53.0383 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 63.7534 -DE/DX = 0.0 ! ! D26 D(12,2,16,17) -64.5758 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) 64.1572 -DE/DX = 0.0 ! ! D28 D(12,2,16,23) -179.0511 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.171 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.464 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.2828 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 161.0101 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 66.0199 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) -99.6871 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -89.2708 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 156.1567 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 31.5393 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 66.9856 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -47.587 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -172.2043 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 169.6757 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 55.1032 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -69.5141 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -57.0951 -DE/DX = 0.0 ! ! D45 D(4,3,17,20) 174.1731 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) 57.3802 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -178.2282 -DE/DX = 0.0 ! ! D48 D(7,3,17,20) 53.0399 -DE/DX = 0.0 ! ! D49 D(7,3,17,22) -63.7529 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 64.5749 -DE/DX = 0.0 ! ! D51 D(9,3,17,20) -64.157 -DE/DX = 0.0 ! ! D52 D(9,3,17,22) 179.0501 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0038 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -120.1719 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 124.1739 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 120.1615 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0067 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.6608 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -124.1838 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6481 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0061 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1322 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1753 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2657 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1324 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1753 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2658 -DE/DX = 0.0 ! ! D68 D(2,16,17,3) -0.0002 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 101.578 -DE/DX = 0.0 ! ! D70 D(2,16,17,22) -109.893 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5758 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0024 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5314 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.8929 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5288 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0001 -DE/DX = 0.0 ! ! D77 D(2,16,23,15) 123.7937 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7204 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6227 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -123.7928 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7206 -DE/DX = 0.0 ! ! 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00213|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:26:51 2017.