Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob 3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42778 -0.77905 -0.80289 H -0.40532 -1.2331 -1.81113 C -0.42782 0.77958 -0.80225 H -0.40441 1.23444 -1.81013 C -2.32565 -0.00005 0.33541 O -1.72304 1.15204 -0.28351 O -1.72251 -1.15203 -0.28314 H -2.10702 0.00014 1.41248 H -3.38864 -0.00027 0.05958 C 0.72362 1.30228 0.09989 H 0.7061 2.40832 0.14637 C 0.60063 0.66954 1.47028 H 0.52272 1.3079 2.33565 C 0.60112 -0.67177 1.46933 H 0.52356 -1.31151 2.33371 C 0.72439 -1.30242 0.09797 H 0.70756 -2.40852 0.14278 C 2.04035 -0.77249 -0.53736 H 2.15618 -1.1635 -1.56195 H 2.90208 -1.15554 0.03753 C 2.0401 0.77408 -0.53584 H 2.15649 1.16721 -1.55951 H 2.90136 1.15626 0.04038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 estimate D2E/DX2 ! ! R2 R(1,3) 1.5586 estimate D2E/DX2 ! ! R3 R(1,7) 1.4442 estimate D2E/DX2 ! ! R4 R(1,16) 1.5534 estimate D2E/DX2 ! ! R5 R(3,4) 1.106 estimate D2E/DX2 ! ! R6 R(3,6) 1.4441 estimate D2E/DX2 ! ! R7 R(3,10) 1.5533 estimate D2E/DX2 ! ! R8 R(5,6) 1.44 estimate D2E/DX2 ! ! R9 R(5,7) 1.4399 estimate D2E/DX2 ! ! R10 R(5,8) 1.099 estimate D2E/DX2 ! ! R11 R(5,9) 1.0982 estimate D2E/DX2 ! ! R12 R(10,11) 1.1072 estimate D2E/DX2 ! ! R13 R(10,12) 1.5144 estimate D2E/DX2 ! ! R14 R(10,21) 1.5544 estimate D2E/DX2 ! ! R15 R(12,13) 1.0782 estimate D2E/DX2 ! ! R16 R(12,14) 1.3413 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5144 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,18) 1.5544 estimate D2E/DX2 ! ! R21 R(18,19) 1.1028 estimate D2E/DX2 ! ! R22 R(18,20) 1.1044 estimate D2E/DX2 ! ! R23 R(18,21) 1.5466 estimate D2E/DX2 ! ! R24 R(21,22) 1.1027 estimate D2E/DX2 ! ! R25 R(21,23) 1.1045 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2623 estimate D2E/DX2 ! ! A2 A(2,1,7) 103.9027 estimate D2E/DX2 ! ! A3 A(2,1,16) 112.0425 estimate D2E/DX2 ! ! A4 A(3,1,7) 104.9574 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.6763 estimate D2E/DX2 ! ! A6 A(7,1,16) 111.6686 estimate D2E/DX2 ! ! A7 A(1,3,4) 114.2606 estimate D2E/DX2 ! ! A8 A(1,3,6) 104.957 estimate D2E/DX2 ! ! A9 A(1,3,10) 109.6771 estimate D2E/DX2 ! ! A10 A(4,3,6) 103.9016 estimate D2E/DX2 ! ! A11 A(4,3,10) 112.0338 estimate D2E/DX2 ! ! A12 A(6,3,10) 111.6808 estimate D2E/DX2 ! ! A13 A(6,5,7) 106.2693 estimate D2E/DX2 ! ! A14 A(6,5,8) 109.745 estimate D2E/DX2 ! ! A15 A(6,5,9) 107.2939 estimate D2E/DX2 ! ! A16 A(7,5,8) 109.7427 estimate D2E/DX2 ! ! A17 A(7,5,9) 107.3006 estimate D2E/DX2 ! ! A18 A(8,5,9) 116.0211 estimate D2E/DX2 ! ! A19 A(3,6,5) 108.8675 estimate D2E/DX2 ! ! A20 A(1,7,5) 108.8749 estimate D2E/DX2 ! ! A21 A(3,10,11) 110.4145 estimate D2E/DX2 ! ! A22 A(3,10,12) 108.9503 estimate D2E/DX2 ! ! A23 A(3,10,21) 106.0174 estimate D2E/DX2 ! ! A24 A(11,10,12) 112.2172 estimate D2E/DX2 ! ! A25 A(11,10,21) 111.7171 estimate D2E/DX2 ! ! A26 A(12,10,21) 107.2709 estimate D2E/DX2 ! ! A27 A(10,12,13) 118.999 estimate D2E/DX2 ! ! A28 A(10,12,14) 114.6542 estimate D2E/DX2 ! ! A29 A(13,12,14) 126.3468 estimate D2E/DX2 ! ! A30 A(12,14,15) 126.3536 estimate D2E/DX2 ! ! A31 A(12,14,16) 114.6511 estimate D2E/DX2 ! ! A32 A(15,14,16) 118.9953 estimate D2E/DX2 ! ! A33 A(1,16,14) 108.9333 estimate D2E/DX2 ! ! A34 A(1,16,17) 110.414 estimate D2E/DX2 ! ! A35 A(1,16,18) 106.0237 estimate D2E/DX2 ! ! A36 A(14,16,17) 112.219 estimate D2E/DX2 ! ! A37 A(14,16,18) 107.2807 estimate D2E/DX2 ! ! A38 A(17,16,18) 111.7168 estimate D2E/DX2 ! ! A39 A(16,18,19) 110.3526 estimate D2E/DX2 ! ! A40 A(16,18,20) 109.2417 estimate D2E/DX2 ! ! A41 A(16,18,21) 109.9003 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.1823 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.8239 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.2695 estimate D2E/DX2 ! ! A45 A(10,21,18) 109.8972 estimate D2E/DX2 ! ! A46 A(10,21,22) 110.3592 estimate D2E/DX2 ! ! A47 A(10,21,23) 109.2371 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.8289 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.2685 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.1794 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0554 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 113.0965 estimate D2E/DX2 ! ! D3 D(2,1,3,10) -126.7951 estimate D2E/DX2 ! ! D4 D(7,1,3,4) -113.2096 estimate D2E/DX2 ! ! D5 D(7,1,3,6) -0.0577 estimate D2E/DX2 ! ! D6 D(7,1,3,10) 120.0506 estimate D2E/DX2 ! ! D7 D(16,1,3,4) 126.6967 estimate D2E/DX2 ! ! D8 D(16,1,3,6) -120.1514 estimate D2E/DX2 ! ! D9 D(16,1,3,10) -0.0431 estimate D2E/DX2 ! ! D10 D(2,1,7,5) -135.1177 estimate D2E/DX2 ! ! D11 D(3,1,7,5) -14.8336 estimate D2E/DX2 ! ! D12 D(16,1,7,5) 103.9275 estimate D2E/DX2 ! ! D13 D(2,1,16,14) -178.2065 estimate D2E/DX2 ! ! D14 D(2,1,16,17) -54.5486 estimate D2E/DX2 ! ! D15 D(2,1,16,18) 66.6268 estimate D2E/DX2 ! ! D16 D(3,1,16,14) 53.7986 estimate D2E/DX2 ! ! D17 D(3,1,16,17) 177.4565 estimate D2E/DX2 ! ! D18 D(3,1,16,18) -61.3681 estimate D2E/DX2 ! ! D19 D(7,1,16,14) -62.1155 estimate D2E/DX2 ! ! D20 D(7,1,16,17) 61.5424 estimate D2E/DX2 ! ! D21 D(7,1,16,18) -177.2821 estimate D2E/DX2 ! ! D22 D(1,3,6,5) 14.9283 estimate D2E/DX2 ! ! D23 D(4,3,6,5) 135.2099 estimate D2E/DX2 ! ! D24 D(10,3,6,5) -103.8399 estimate D2E/DX2 ! ! D25 D(1,3,10,11) -177.4033 estimate D2E/DX2 ! ! D26 D(1,3,10,12) -53.7358 estimate D2E/DX2 ! ! D27 D(1,3,10,21) 61.4244 estimate D2E/DX2 ! ! D28 D(4,3,10,11) 54.6101 estimate D2E/DX2 ! ! D29 D(4,3,10,12) 178.2776 estimate D2E/DX2 ! ! D30 D(4,3,10,21) -66.5622 estimate D2E/DX2 ! ! D31 D(6,3,10,11) -61.482 estimate D2E/DX2 ! ! D32 D(6,3,10,12) 62.1855 estimate D2E/DX2 ! ! D33 D(6,3,10,21) 177.3457 estimate D2E/DX2 ! ! D34 D(7,5,6,3) -24.4483 estimate D2E/DX2 ! ! D35 D(8,5,6,3) 94.1471 estimate D2E/DX2 ! ! D36 D(9,5,6,3) -138.988 estimate D2E/DX2 ! ! D37 D(6,5,7,1) 24.4091 estimate D2E/DX2 ! ! D38 D(8,5,7,1) -94.1879 estimate D2E/DX2 ! ! D39 D(9,5,7,1) 138.9441 estimate D2E/DX2 ! ! D40 D(3,10,12,13) -123.3179 estimate D2E/DX2 ! ! D41 D(3,10,12,14) 56.6865 estimate D2E/DX2 ! ! D42 D(11,10,12,13) -0.7283 estimate D2E/DX2 ! ! D43 D(11,10,12,14) 179.276 estimate D2E/DX2 ! ! D44 D(21,10,12,13) 122.3346 estimate D2E/DX2 ! ! D45 D(21,10,12,14) -57.6611 estimate D2E/DX2 ! ! D46 D(3,10,21,18) -61.5285 estimate D2E/DX2 ! ! D47 D(3,10,21,22) 60.996 estimate D2E/DX2 ! ! D48 D(3,10,21,23) 177.3735 estimate D2E/DX2 ! ! D49 D(11,10,21,18) 178.1426 estimate D2E/DX2 ! ! D50 D(11,10,21,22) -59.333 estimate D2E/DX2 ! ! D51 D(11,10,21,23) 57.0446 estimate D2E/DX2 ! ! D52 D(12,10,21,18) 54.7715 estimate D2E/DX2 ! ! D53 D(12,10,21,22) 177.296 estimate D2E/DX2 ! ! D54 D(12,10,21,23) -66.3265 estimate D2E/DX2 ! ! D55 D(10,12,14,15) -179.9957 estimate D2E/DX2 ! ! D56 D(10,12,14,16) -0.0078 estimate D2E/DX2 ! ! D57 D(13,12,14,15) 0.009 estimate D2E/DX2 ! ! D58 D(13,12,14,16) 179.9968 estimate D2E/DX2 ! ! D59 D(12,14,16,1) -56.6894 estimate D2E/DX2 ! ! D60 D(12,14,16,17) -179.2675 estimate D2E/DX2 ! ! D61 D(12,14,16,18) 57.6621 estimate D2E/DX2 ! ! D62 D(15,14,16,1) 123.2994 estimate D2E/DX2 ! ! D63 D(15,14,16,17) 0.7213 estimate D2E/DX2 ! ! D64 D(15,14,16,18) -122.3491 estimate D2E/DX2 ! ! D65 D(1,16,18,19) -60.958 estimate D2E/DX2 ! ! D66 D(1,16,18,20) -177.338 estimate D2E/DX2 ! ! D67 D(1,16,18,21) 61.5579 estimate D2E/DX2 ! ! D68 D(14,16,18,19) -177.2462 estimate D2E/DX2 ! ! D69 D(14,16,18,20) 66.3738 estimate D2E/DX2 ! ! D70 D(14,16,18,21) -54.7303 estimate D2E/DX2 ! ! D71 D(17,16,18,19) 59.3741 estimate D2E/DX2 ! ! D72 D(17,16,18,20) -57.0059 estimate D2E/DX2 ! ! D73 D(17,16,18,21) -178.11 estimate D2E/DX2 ! ! D74 D(16,18,21,10) -0.0289 estimate D2E/DX2 ! ! D75 D(16,18,21,22) -122.2751 estimate D2E/DX2 ! ! D76 D(16,18,21,23) 120.4475 estimate D2E/DX2 ! ! D77 D(19,18,21,10) 122.2077 estimate D2E/DX2 ! ! D78 D(19,18,21,22) -0.0384 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.3159 estimate D2E/DX2 ! ! D80 D(20,18,21,10) -120.5136 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.2403 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -0.0372 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427782 -0.779047 -0.802890 2 1 0 -0.405315 -1.233096 -1.811128 3 6 0 -0.427824 0.779576 -0.802245 4 1 0 -0.404406 1.234442 -1.810125 5 6 0 -2.325650 -0.000054 0.335414 6 8 0 -1.723040 1.152039 -0.283509 7 8 0 -1.722507 -1.152034 -0.283138 8 1 0 -2.107020 0.000140 1.412484 9 1 0 -3.388644 -0.000271 0.059580 10 6 0 0.723616 1.302275 0.099893 11 1 0 0.706098 2.408316 0.146367 12 6 0 0.600629 0.669541 1.470280 13 1 0 0.522720 1.307899 2.335650 14 6 0 0.601123 -0.671771 1.469334 15 1 0 0.523556 -1.311505 2.333709 16 6 0 0.724394 -1.302421 0.097973 17 1 0 0.707555 -2.408523 0.142780 18 6 0 2.040347 -0.772491 -0.537356 19 1 0 2.156177 -1.163495 -1.561948 20 1 0 2.902075 -1.155540 0.037528 21 6 0 2.040103 0.774080 -0.535835 22 1 0 2.156489 1.167212 -1.559513 23 1 0 2.901361 1.156258 0.040377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105988 0.000000 3 C 1.558623 2.251488 0.000000 4 H 2.251490 2.467538 1.106017 0.000000 5 C 2.346160 3.133005 2.346025 3.133448 0.000000 6 O 2.382550 3.123922 1.444091 2.018946 1.439973 7 O 1.444152 2.018990 2.382602 3.124796 1.439947 8 H 2.887015 3.848161 2.886563 3.848065 1.099035 9 H 3.180731 3.730906 3.180780 3.731754 1.098199 10 C 2.544138 3.369658 1.553345 2.219280 3.324087 11 H 3.513695 4.280994 2.199645 2.537530 3.876529 12 C 2.885020 3.924231 2.496837 3.477106 3.209266 13 H 3.887059 4.951128 3.321000 4.248813 3.718185 14 C 2.496629 3.476986 2.885344 3.924231 3.209825 15 H 3.320664 4.248367 3.887409 4.951194 3.719014 16 C 1.553378 2.219395 2.544152 3.369080 3.324952 17 H 2.199653 2.537295 3.513706 4.280361 3.877907 18 C 2.482380 2.795696 2.927618 3.409478 4.518884 19 H 2.720444 2.574524 3.321104 3.516856 5.004033 20 H 3.454851 3.789772 3.941842 4.478689 5.362182 21 C 2.928136 3.411040 2.482271 2.794883 4.518646 22 H 3.322478 3.519606 2.720733 2.574006 5.004281 23 H 3.942042 4.480088 3.454761 3.789270 5.361506 6 7 8 9 10 6 O 0.000000 7 O 2.304073 0.000000 8 H 2.085834 2.085783 0.000000 9 H 2.054207 2.054270 1.863574 0.000000 10 C 2.481067 3.486239 3.380969 4.313807 0.000000 11 H 2.768345 4.331130 3.913566 4.751393 1.107156 12 C 2.950935 3.433594 2.789767 4.284043 1.514410 13 H 3.453654 4.236787 3.078636 4.710687 2.244772 14 C 3.435182 2.949757 2.790830 4.284456 2.405666 15 H 4.238640 3.452263 3.080422 4.711296 3.444097 16 C 3.487096 2.480965 3.382530 4.314412 2.604697 17 H 4.332103 2.768641 3.916074 4.752415 3.711081 18 C 4.234541 3.790481 4.647525 5.516031 2.538606 19 H 4.695149 4.084076 5.326926 5.893003 3.300601 20 H 5.178772 4.635687 5.321384 6.395958 3.284879 21 C 3.790484 4.234502 4.646887 5.515925 1.554438 22 H 4.084013 4.696237 5.326569 5.893469 2.196587 23 H 4.635731 5.178130 5.320072 6.395474 2.183446 11 12 13 14 15 11 H 0.000000 12 C 2.187969 0.000000 13 H 2.457134 1.078163 0.000000 14 C 3.353833 1.341312 2.162347 0.000000 15 H 4.319127 2.162404 2.619405 1.078156 0.000000 16 C 3.711098 2.405656 3.444073 1.514446 2.244757 17 H 4.816841 3.353829 4.319101 2.188008 2.457127 18 C 3.516423 2.860568 3.858157 2.471501 3.291535 19 H 4.216504 3.869646 4.895635 3.442188 4.226524 20 H 4.187509 3.268081 4.124467 2.752904 3.309702 21 C 2.217137 2.471338 3.291328 2.860394 3.857961 22 H 2.560078 3.442096 4.226262 3.869746 4.895680 23 H 2.529439 2.752251 3.308958 3.267216 4.123492 16 17 18 19 20 16 C 0.000000 17 H 1.107137 0.000000 18 C 1.554413 2.217097 0.000000 19 H 2.196506 2.560214 1.102764 0.000000 20 H 2.183466 2.529222 1.104443 1.764866 0.000000 21 C 2.538633 3.516414 1.546572 2.195581 2.189789 22 H 3.301097 4.217000 2.195619 2.330708 2.915753 23 H 3.284449 4.186996 2.189793 2.916162 2.311800 21 22 23 21 C 0.000000 22 H 1.102731 0.000000 23 H 1.104466 1.764824 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 -0.427782 -0.779047 -0.802890 2 1 0 -0.405315 -1.233096 -1.811128 3 6 0 -0.427824 0.779576 -0.802245 4 1 0 -0.404406 1.234442 -1.810125 5 6 0 -2.325650 -0.000054 0.335414 6 8 0 -1.723040 1.152039 -0.283509 7 8 0 -1.722507 -1.152034 -0.283138 8 1 0 -2.107020 0.000140 1.412484 9 1 0 -3.388644 -0.000271 0.059580 10 6 0 0.723616 1.302275 0.099893 11 1 0 0.706098 2.408316 0.146367 12 6 0 0.600629 0.669541 1.470280 13 1 0 0.522720 1.307899 2.335650 14 6 0 0.601123 -0.671771 1.469334 15 1 0 0.523556 -1.311505 2.333709 16 6 0 0.724394 -1.302421 0.097973 17 1 0 0.707555 -2.408523 0.142780 18 6 0 2.040347 -0.772491 -0.537356 19 1 0 2.156177 -1.163495 -1.561948 20 1 0 2.902075 -1.155540 0.037528 21 6 0 2.040103 0.774080 -0.535835 22 1 0 2.156489 1.167212 -1.559513 23 1 0 2.901361 1.156258 0.040377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269333 1.1689191 1.0615392 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3909295039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580887931 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06221 -0.97496 -0.86205 -0.74930 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41247 -0.39978 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37524 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31700 -0.30648 -0.30443 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01466 0.07641 0.09035 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13864 0.14088 0.15923 0.16033 Alpha virt. eigenvalues -- 0.16434 0.18112 0.18347 0.19328 0.20297 Alpha virt. eigenvalues -- 0.20975 0.22027 0.22512 0.23266 0.23914 Alpha virt. eigenvalues -- 0.25367 0.28707 0.30579 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41239 0.48273 0.50692 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56050 0.56511 0.58067 0.59862 Alpha virt. eigenvalues -- 0.60461 0.61547 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68559 0.68663 0.70674 0.73103 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80415 0.81912 0.82143 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85029 0.85276 0.85970 0.86771 Alpha virt. eigenvalues -- 0.88542 0.89106 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94733 0.95283 0.97226 0.98334 1.01662 Alpha virt. eigenvalues -- 1.06262 1.10886 1.11574 1.14434 1.17302 Alpha virt. eigenvalues -- 1.19061 1.21366 1.26272 1.28298 1.30346 Alpha virt. eigenvalues -- 1.39412 1.39428 1.47804 1.48995 1.50921 Alpha virt. eigenvalues -- 1.58532 1.62195 1.64344 1.68474 1.70452 Alpha virt. eigenvalues -- 1.70811 1.71067 1.74896 1.75296 1.76024 Alpha virt. eigenvalues -- 1.80417 1.82719 1.83029 1.86335 1.86746 Alpha virt. eigenvalues -- 1.92172 1.95436 1.96246 1.96577 1.98465 Alpha virt. eigenvalues -- 2.02640 2.03329 2.05955 2.06117 2.10106 Alpha virt. eigenvalues -- 2.10348 2.13525 2.20950 2.21996 2.22742 Alpha virt. eigenvalues -- 2.24041 2.27064 2.29007 2.30057 2.36057 Alpha virt. eigenvalues -- 2.39372 2.40476 2.43588 2.43880 2.46791 Alpha virt. eigenvalues -- 2.47784 2.54224 2.59413 2.61428 2.65738 Alpha virt. eigenvalues -- 2.66304 2.69373 2.69572 2.70085 2.74813 Alpha virt. eigenvalues -- 2.77574 2.84215 2.86883 2.89207 2.92709 Alpha virt. eigenvalues -- 2.97420 3.13477 4.00058 4.17349 4.18045 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42947 4.43195 4.56433 Alpha virt. eigenvalues -- 4.56630 4.71901 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900697 0.365946 0.324443 -0.032255 -0.054752 -0.036132 2 H 0.365946 0.615757 -0.032267 -0.004911 0.006331 0.002220 3 C 0.324443 -0.032267 4.900665 0.365958 -0.054721 0.239158 4 H -0.032255 -0.004911 0.365958 0.615734 0.006337 -0.042960 5 C -0.054752 0.006331 -0.054721 0.006337 4.664956 0.254599 6 O -0.036132 0.002220 0.239158 -0.042960 0.254599 8.276311 7 O 0.239125 -0.042970 -0.036095 0.002224 0.254600 -0.048568 8 H 0.000785 -0.000474 0.000760 -0.000474 0.353327 -0.049083 9 H 0.003495 0.000139 0.003506 0.000138 0.363685 -0.033374 10 C -0.047082 0.002816 0.340588 -0.057038 -0.000447 -0.050793 11 H 0.005011 -0.000145 -0.035656 -0.003868 -0.000358 0.000566 12 C -0.027331 0.000677 -0.026541 0.005467 -0.000440 0.005830 13 H 0.000099 0.000017 0.002320 -0.000168 -0.000157 0.000197 14 C -0.026565 0.005472 -0.027353 0.000678 -0.000449 -0.001078 15 H 0.002318 -0.000168 0.000099 0.000017 -0.000156 -0.000030 16 C 0.340623 -0.057024 -0.047077 0.002810 -0.000428 0.000036 17 H -0.035642 -0.003875 0.005010 -0.000145 -0.000357 -0.000059 18 C -0.036227 0.000327 -0.015263 0.000280 -0.000067 0.000216 19 H -0.004651 0.005102 0.001408 -0.000352 -0.000004 0.000001 20 H 0.003855 -0.000217 0.000212 0.000020 0.000002 0.000001 21 C -0.015256 0.000281 -0.036222 0.000324 -0.000067 0.002984 22 H 0.001406 -0.000350 -0.004650 0.005104 -0.000004 0.000057 23 H 0.000211 0.000020 0.003856 -0.000217 0.000002 -0.000063 7 8 9 10 11 12 1 C 0.239125 0.000785 0.003495 -0.047082 0.005011 -0.027331 2 H -0.042970 -0.000474 0.000139 0.002816 -0.000145 0.000677 3 C -0.036095 0.000760 0.003506 0.340588 -0.035656 -0.026541 4 H 0.002224 -0.000474 0.000138 -0.057038 -0.003868 0.005467 5 C 0.254600 0.353327 0.363685 -0.000447 -0.000358 -0.000440 6 O -0.048568 -0.049083 -0.033374 -0.050793 0.000566 0.005830 7 O 8.276399 -0.049110 -0.033376 0.000018 -0.000059 -0.001086 8 H -0.049110 0.656797 -0.058047 0.002878 0.000106 0.002006 9 H -0.033376 -0.058047 0.608216 -0.000392 -0.000002 0.000435 10 C 0.000018 0.002878 -0.000392 5.078345 0.369020 0.358621 11 H -0.000059 0.000106 -0.000002 0.369020 0.604997 -0.036211 12 C -0.001086 0.002006 0.000435 0.358621 -0.036211 4.947601 13 H -0.000030 0.000420 -0.000003 -0.044154 -0.005898 0.369109 14 C 0.005859 0.001970 0.000435 -0.042512 0.005950 0.660076 15 H 0.000197 0.000416 -0.000003 0.005173 -0.000128 -0.046767 16 C -0.050819 0.002876 -0.000393 0.006072 0.000119 -0.042511 17 H 0.000563 0.000105 -0.000002 0.000119 0.000002 0.005950 18 C 0.002984 -0.000109 0.000013 -0.043305 0.005142 -0.031495 19 H 0.000057 -0.000003 0.000000 0.001159 -0.000145 0.000990 20 H -0.000063 0.000002 0.000000 0.001589 -0.000131 0.002183 21 C 0.000217 -0.000110 0.000013 0.324287 -0.035467 -0.031788 22 H 0.000001 -0.000003 0.000000 -0.035451 -0.001912 0.005333 23 H 0.000001 0.000002 0.000000 -0.025625 -0.002445 -0.004829 13 14 15 16 17 18 1 C 0.000099 -0.026565 0.002318 0.340623 -0.035642 -0.036227 2 H 0.000017 0.005472 -0.000168 -0.057024 -0.003875 0.000327 3 C 0.002320 -0.027353 0.000099 -0.047077 0.005010 -0.015263 4 H -0.000168 0.000678 0.000017 0.002810 -0.000145 0.000280 5 C -0.000157 -0.000449 -0.000156 -0.000428 -0.000357 -0.000067 6 O 0.000197 -0.001078 -0.000030 0.000036 -0.000059 0.000216 7 O -0.000030 0.005859 0.000197 -0.050819 0.000563 0.002984 8 H 0.000420 0.001970 0.000416 0.002876 0.000105 -0.000109 9 H -0.000003 0.000435 -0.000003 -0.000393 -0.000002 0.000013 10 C -0.044154 -0.042512 0.005173 0.006072 0.000119 -0.043305 11 H -0.005898 0.005950 -0.000128 0.000119 0.000002 0.005142 12 C 0.369109 0.660076 -0.046767 -0.042511 0.005950 -0.031495 13 H 0.589143 -0.046774 -0.006058 0.005174 -0.000128 -0.000074 14 C -0.046774 4.947522 0.369108 0.358575 -0.036204 -0.031759 15 H -0.006058 0.369108 0.589129 -0.044150 -0.005898 0.003129 16 C 0.005174 0.358575 -0.044150 5.078298 0.369018 0.324331 17 H -0.000128 -0.036204 -0.005898 0.369018 0.605011 -0.035482 18 C -0.000074 -0.031759 0.003129 0.324331 -0.035482 5.119553 19 H 0.000019 0.005332 -0.000189 -0.035471 -0.001908 0.360642 20 H -0.000019 -0.004830 0.000595 -0.025610 -0.002448 0.365780 21 C 0.003128 -0.031486 -0.000074 -0.043311 0.005142 0.350656 22 H -0.000189 0.000990 0.000019 0.001166 -0.000145 -0.033267 23 H 0.000597 0.002187 -0.000019 0.001580 -0.000131 -0.031498 19 20 21 22 23 1 C -0.004651 0.003855 -0.015256 0.001406 0.000211 2 H 0.005102 -0.000217 0.000281 -0.000350 0.000020 3 C 0.001408 0.000212 -0.036222 -0.004650 0.003856 4 H -0.000352 0.000020 0.000324 0.005104 -0.000217 5 C -0.000004 0.000002 -0.000067 -0.000004 0.000002 6 O 0.000001 0.000001 0.002984 0.000057 -0.000063 7 O 0.000057 -0.000063 0.000217 0.000001 0.000001 8 H -0.000003 0.000002 -0.000110 -0.000003 0.000002 9 H 0.000000 0.000000 0.000013 0.000000 0.000000 10 C 0.001159 0.001589 0.324287 -0.035451 -0.025625 11 H -0.000145 -0.000131 -0.035467 -0.001912 -0.002445 12 C 0.000990 0.002183 -0.031788 0.005333 -0.004829 13 H 0.000019 -0.000019 0.003128 -0.000189 0.000597 14 C 0.005332 -0.004830 -0.031486 0.000990 0.002187 15 H -0.000189 0.000595 -0.000074 0.000019 -0.000019 16 C -0.035471 -0.025610 -0.043311 0.001166 0.001580 17 H -0.001908 -0.002448 0.005142 -0.000145 -0.000131 18 C 0.360642 0.365780 0.350656 -0.033267 -0.031498 19 H 0.608088 -0.037341 -0.033269 -0.008949 0.004492 20 H -0.037341 0.590315 -0.031501 0.004489 -0.010912 21 C -0.033269 -0.031501 5.119610 0.360637 0.365769 22 H -0.008949 0.004489 0.360637 0.608062 -0.037343 23 H 0.004492 -0.010912 0.365769 -0.037343 0.590348 Mulliken charges: 1 1 C 0.127878 2 H 0.137297 3 C 0.127861 4 H 0.137298 5 C 0.208567 6 O -0.520037 7 O -0.520070 8 H 0.134962 9 H 0.145516 10 C -0.143885 11 H 0.131513 12 C -0.115279 13 H 0.133431 14 C -0.115144 15 H 0.133441 16 C -0.143886 17 H 0.131505 18 C -0.274507 19 H 0.134993 20 H 0.144029 21 C -0.274499 22 H 0.135000 23 H 0.144016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265175 3 C 0.265159 5 C 0.489045 6 O -0.520037 7 O -0.520070 10 C -0.012371 12 C 0.018152 14 C 0.018296 16 C -0.012381 18 C 0.004515 21 C 0.004518 Electronic spatial extent (au): = 1341.5998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= 0.0003 Z= 0.1974 Tot= 1.7186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1525 YY= -66.7133 ZZ= -61.9962 XY= 0.0003 XZ= -2.0729 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1985 YY= -1.7593 ZZ= 2.9578 XY= 0.0003 XZ= -2.0729 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7914 YYY= -0.0054 ZZZ= -1.9871 XYY= 6.9857 XXY= -0.0072 XXZ= 3.6064 XZZ= -5.4059 YZZ= 0.0022 YYZ= 1.8681 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8344 YYYY= -449.8589 ZZZZ= -349.8974 XXXY= 0.0098 XXXZ= -5.3637 YYYX= -0.0127 YYYZ= -0.0111 ZZZX= 2.1485 ZZZY= 0.0024 XXYY= -251.4284 XXZZ= -221.3393 YYZZ= -127.8339 XXYZ= 0.0042 YYXZ= 1.2580 ZZXY= 0.0054 N-N= 6.733909295039D+02 E-N=-2.512000469036D+03 KE= 4.958018820047D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013436500 -0.006338530 0.003806457 2 1 0.006644194 0.005503347 0.005053612 3 6 -0.013450275 0.006333889 0.003772241 4 1 0.006627971 -0.005510023 0.005075793 5 6 0.020158971 0.000015347 -0.023219290 6 8 -0.002059556 -0.012034957 0.005415761 7 8 -0.002053563 0.012025862 0.005396938 8 1 -0.007705999 -0.000002388 -0.001499844 9 1 0.001521848 0.000000080 0.008213477 10 6 0.001087981 0.001554154 -0.004345906 11 1 -0.000193210 -0.008763649 -0.001318543 12 6 -0.000463629 -0.002948893 -0.006817204 13 1 -0.000527474 -0.000152271 0.007356420 14 6 -0.000460698 0.002940983 -0.006849213 15 1 -0.000523637 0.000147881 0.007365008 16 6 0.001048485 -0.001527828 -0.004335658 17 1 -0.000197163 0.008755077 -0.001298556 18 6 0.008731125 -0.008343693 -0.000736255 19 1 -0.001658045 0.000829037 0.002919822 20 1 -0.005078043 0.001276408 -0.003082184 21 6 0.008740034 0.008354631 -0.000677269 22 1 -0.001666528 -0.000836297 0.002896267 23 1 -0.005086290 -0.001278168 -0.003091872 ------------------------------------------------------------------- Cartesian Forces: Max 0.023219290 RMS 0.006501313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014023219 RMS 0.002962932 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01622 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04521 0.04909 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20528 0.23538 0.24171 Eigenvalues --- 0.25533 0.25753 0.27092 0.27429 0.28069 Eigenvalues --- 0.30081 0.32903 0.32905 0.33025 0.33029 Eigenvalues --- 0.33193 0.33196 0.33378 0.33382 0.33789 Eigenvalues --- 0.33882 0.35832 0.36039 0.36217 0.36218 Eigenvalues --- 0.38999 0.39086 0.50968 RFO step: Lambda=-7.60296539D-03 EMin= 3.63891151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183523 RMS(Int)= 0.00079372 Iteration 2 RMS(Cart)= 0.00076398 RMS(Int)= 0.00031406 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09001 -0.00673 0.00000 -0.01992 -0.01992 2.07009 R2 2.94537 -0.00407 0.00000 -0.01623 -0.01606 2.92931 R3 2.72905 -0.00612 0.00000 -0.01558 -0.01563 2.71342 R4 2.93546 -0.00288 0.00000 -0.01038 -0.01026 2.92520 R5 2.09007 -0.00675 0.00000 -0.01998 -0.01998 2.07009 R6 2.72894 -0.00611 0.00000 -0.01555 -0.01560 2.71334 R7 2.93540 -0.00286 0.00000 -0.01032 -0.01020 2.92519 R8 2.72115 -0.01402 0.00000 -0.03415 -0.03401 2.68714 R9 2.72110 -0.01401 0.00000 -0.03411 -0.03397 2.68713 R10 2.07688 -0.00300 0.00000 -0.00869 -0.00869 2.06819 R11 2.07530 -0.00354 0.00000 -0.01021 -0.01021 2.06509 R12 2.09222 -0.00881 0.00000 -0.02616 -0.02616 2.06606 R13 2.86182 -0.00010 0.00000 -0.00169 -0.00183 2.85999 R14 2.93746 0.00091 0.00000 0.00468 0.00467 2.94213 R15 2.03743 0.00585 0.00000 0.01583 0.01583 2.05326 R16 2.53471 -0.00469 0.00000 -0.00994 -0.01027 2.52444 R17 2.03742 0.00585 0.00000 0.01583 0.01583 2.05325 R18 2.86189 -0.00012 0.00000 -0.00174 -0.00188 2.86001 R19 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R20 2.93742 0.00092 0.00000 0.00470 0.00469 2.94211 R21 2.08392 -0.00318 0.00000 -0.00932 -0.00932 2.07461 R22 2.08709 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R23 2.92260 0.00291 0.00000 0.01422 0.01420 2.93680 R24 2.08386 -0.00316 0.00000 -0.00926 -0.00926 2.07460 R25 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 A1 1.99425 -0.00024 0.00000 -0.02973 -0.03103 1.96322 A2 1.81344 0.00194 0.00000 0.04134 0.04212 1.85556 A3 1.95551 -0.00291 0.00000 -0.03959 -0.04103 1.91448 A4 1.83185 -0.00145 0.00000 0.00246 0.00221 1.83407 A5 1.91421 0.00013 0.00000 -0.00342 -0.00353 1.91068 A6 1.94898 0.00291 0.00000 0.03656 0.03645 1.98544 A7 1.99422 -0.00024 0.00000 -0.02969 -0.03100 1.96322 A8 1.83185 -0.00145 0.00000 0.00246 0.00222 1.83407 A9 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A10 1.81343 0.00194 0.00000 0.04128 0.04207 1.85549 A11 1.95536 -0.00291 0.00000 -0.03959 -0.04104 1.91432 A12 1.94920 0.00291 0.00000 0.03659 0.03648 1.98568 A13 1.85475 0.00462 0.00000 0.02654 0.02622 1.88096 A14 1.91541 0.00086 0.00000 0.00901 0.00873 1.92414 A15 1.87263 0.00101 0.00000 0.01706 0.01639 1.88902 A16 1.91537 0.00086 0.00000 0.00899 0.00871 1.92408 A17 1.87275 0.00101 0.00000 0.01705 0.01638 1.88913 A18 2.02495 -0.00734 0.00000 -0.07050 -0.07048 1.95447 A19 1.90010 -0.00076 0.00000 -0.01075 -0.01052 1.88958 A20 1.90023 -0.00076 0.00000 -0.01077 -0.01054 1.88969 A21 1.92710 -0.00051 0.00000 -0.01244 -0.01251 1.91458 A22 1.90154 -0.00120 0.00000 0.00081 0.00088 1.90242 A23 1.85035 0.00146 0.00000 0.00688 0.00677 1.85712 A24 1.95856 0.00058 0.00000 0.00292 0.00283 1.96139 A25 1.94983 -0.00170 0.00000 -0.01092 -0.01089 1.93894 A26 1.87223 0.00145 0.00000 0.01381 0.01382 1.88605 A27 2.07692 0.00462 0.00000 0.03025 0.03023 2.10716 A28 2.00109 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A29 2.20517 -0.00452 0.00000 -0.02432 -0.02433 2.18083 A30 2.20529 -0.00454 0.00000 -0.02439 -0.02441 2.18088 A31 2.00104 -0.00009 0.00000 -0.00591 -0.00587 1.99517 A32 2.07686 0.00463 0.00000 0.03030 0.03028 2.10714 A33 1.90125 -0.00120 0.00000 0.00089 0.00095 1.90220 A34 1.92709 -0.00051 0.00000 -0.01240 -0.01247 1.91462 A35 1.85046 0.00146 0.00000 0.00683 0.00672 1.85718 A36 1.95859 0.00058 0.00000 0.00288 0.00279 1.96138 A37 1.87240 0.00145 0.00000 0.01380 0.01380 1.88620 A38 1.94983 -0.00170 0.00000 -0.01093 -0.01091 1.93892 A39 1.92602 -0.00037 0.00000 -0.01056 -0.01060 1.91542 A40 1.90663 0.00021 0.00000 0.00163 0.00168 1.90831 A41 1.91812 -0.00160 0.00000 -0.01079 -0.01080 1.90732 A42 1.85323 -0.00006 0.00000 0.00514 0.00510 1.85833 A43 1.93424 0.00068 0.00000 0.00222 0.00210 1.93634 A44 1.92457 0.00121 0.00000 0.01303 0.01297 1.93754 A45 1.91807 -0.00160 0.00000 -0.01078 -0.01079 1.90728 A46 1.92613 -0.00037 0.00000 -0.01057 -0.01062 1.91551 A47 1.90655 0.00021 0.00000 0.00163 0.00168 1.90823 A48 1.93433 0.00068 0.00000 0.00216 0.00204 1.93637 A49 1.92455 0.00121 0.00000 0.01303 0.01297 1.93752 A50 1.85318 -0.00005 0.00000 0.00520 0.00516 1.85834 D1 -0.00097 0.00000 0.00000 0.00016 0.00016 -0.00080 D2 1.97391 0.00133 0.00000 0.03678 0.03657 2.01047 D3 -2.21299 0.00401 0.00000 0.07961 0.07926 -2.13373 D4 -1.97588 -0.00133 0.00000 -0.03650 -0.03628 -2.01216 D5 -0.00101 0.00000 0.00000 0.00012 0.00012 -0.00089 D6 2.09528 0.00268 0.00000 0.04294 0.04282 2.13809 D7 2.21127 -0.00400 0.00000 -0.07929 -0.07895 2.13233 D8 -2.09704 -0.00267 0.00000 -0.04267 -0.04254 -2.13958 D9 -0.00075 0.00000 0.00000 0.00015 0.00015 -0.00060 D10 -2.35825 0.00078 0.00000 0.02813 0.02889 -2.32936 D11 -0.25889 0.00074 0.00000 0.01451 0.01424 -0.24465 D12 1.81388 0.00154 0.00000 0.03101 0.03112 1.84499 D13 -3.11029 -0.00160 0.00000 -0.06345 -0.06280 3.11009 D14 -0.95205 -0.00202 0.00000 -0.06741 -0.06684 -1.01889 D15 1.16286 -0.00346 0.00000 -0.08339 -0.08285 1.08001 D16 0.93896 0.00086 0.00000 0.00915 0.00911 0.94807 D17 3.09720 0.00044 0.00000 0.00518 0.00507 3.10227 D18 -1.07108 -0.00100 0.00000 -0.01080 -0.01094 -1.08202 D19 -1.08412 0.00085 0.00000 -0.01335 -0.01349 -1.09761 D20 1.07412 0.00043 0.00000 -0.01732 -0.01753 1.05659 D21 -3.09416 -0.00101 0.00000 -0.03330 -0.03353 -3.12769 D22 0.26055 -0.00074 0.00000 -0.01472 -0.01445 0.24610 D23 2.35986 -0.00077 0.00000 -0.02832 -0.02908 2.33078 D24 -1.81235 -0.00154 0.00000 -0.03121 -0.03132 -1.84367 D25 -3.09627 -0.00045 0.00000 -0.00536 -0.00525 -3.10152 D26 -0.93787 -0.00087 0.00000 -0.00936 -0.00932 -0.94719 D27 1.07206 0.00100 0.00000 0.01059 0.01073 1.08279 D28 0.95313 0.00202 0.00000 0.06720 0.06662 1.01975 D29 3.11153 0.00159 0.00000 0.06319 0.06255 -3.10911 D30 -1.16173 0.00346 0.00000 0.08315 0.08260 -1.07913 D31 -1.07306 -0.00043 0.00000 0.01716 0.01737 -1.05570 D32 1.08534 -0.00085 0.00000 0.01316 0.01329 1.09863 D33 3.09527 0.00101 0.00000 0.03311 0.03335 3.12861 D34 -0.42670 -0.00031 0.00000 0.01729 0.01713 -0.40958 D35 1.64318 0.00378 0.00000 0.04779 0.04795 1.69113 D36 -2.42580 -0.00414 0.00000 -0.02276 -0.02316 -2.44896 D37 0.42602 0.00031 0.00000 -0.01720 -0.01704 0.40898 D38 -1.64389 -0.00378 0.00000 -0.04771 -0.04788 -1.69177 D39 2.42503 0.00414 0.00000 0.02286 0.02326 2.44829 D40 -2.15230 0.00089 0.00000 0.00593 0.00596 -2.14634 D41 0.98937 0.00083 0.00000 0.00808 0.00811 0.99747 D42 -0.01271 -0.00022 0.00000 -0.00735 -0.00742 -0.02013 D43 3.12896 -0.00028 0.00000 -0.00520 -0.00528 3.12368 D44 2.13514 -0.00098 0.00000 -0.00965 -0.00970 2.12545 D45 -1.00638 -0.00104 0.00000 -0.00751 -0.00755 -1.01393 D46 -1.07387 0.00015 0.00000 -0.00582 -0.00605 -1.07992 D47 1.06458 -0.00032 0.00000 -0.01738 -0.01748 1.04710 D48 3.09575 -0.00047 0.00000 -0.01618 -0.01633 3.07942 D49 3.10917 0.00081 0.00000 0.01115 0.01102 3.12020 D50 -1.03556 0.00034 0.00000 -0.00040 -0.00040 -1.03596 D51 0.99562 0.00019 0.00000 0.00079 0.00074 0.99636 D52 0.95594 0.00017 0.00000 0.00502 0.00507 0.96101 D53 3.09440 -0.00030 0.00000 -0.00654 -0.00636 3.08804 D54 -1.15762 -0.00045 0.00000 -0.00534 -0.00522 -1.16283 D55 -3.14152 0.00006 0.00000 -0.00239 -0.00230 3.13937 D56 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D57 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D58 3.14154 -0.00007 0.00000 0.00233 0.00225 -3.13940 D59 -0.98942 -0.00083 0.00000 -0.00803 -0.00806 -0.99748 D60 -3.12881 0.00028 0.00000 0.00517 0.00524 -3.12357 D61 1.00639 0.00104 0.00000 0.00752 0.00757 1.01396 D62 2.15198 -0.00089 0.00000 -0.00584 -0.00587 2.14611 D63 0.01259 0.00022 0.00000 0.00736 0.00743 0.02002 D64 -2.13540 0.00098 0.00000 0.00971 0.00976 -2.12564 D65 -1.06392 0.00032 0.00000 0.01729 0.01739 -1.04653 D66 -3.09513 0.00047 0.00000 0.01617 0.01631 -3.07882 D67 1.07439 -0.00015 0.00000 0.00581 0.00603 1.08042 D68 -3.09353 0.00029 0.00000 0.00639 0.00622 -3.08731 D69 1.15844 0.00045 0.00000 0.00527 0.00514 1.16358 D70 -0.95522 -0.00017 0.00000 -0.00508 -0.00513 -0.96036 D71 1.03627 -0.00034 0.00000 0.00032 0.00032 1.03660 D72 -0.99494 -0.00018 0.00000 -0.00080 -0.00075 -0.99569 D73 -3.10861 -0.00081 0.00000 -0.01116 -0.01103 -3.11964 D74 -0.00050 0.00000 0.00000 0.00005 0.00005 -0.00046 D75 -2.13410 0.00110 0.00000 0.01925 0.01924 -2.11486 D76 2.10220 0.00000 0.00000 0.00346 0.00340 2.10560 D77 2.13293 -0.00110 0.00000 -0.01910 -0.01909 2.11384 D78 -0.00067 0.00000 0.00000 0.00010 0.00010 -0.00057 D79 -2.04755 -0.00109 0.00000 -0.01569 -0.01574 -2.06329 D80 -2.10336 0.00000 0.00000 -0.00336 -0.00330 -2.10666 D81 2.04623 0.00109 0.00000 0.01584 0.01589 2.06212 D82 -0.00065 0.00000 0.00000 0.00005 0.00005 -0.00060 Item Value Threshold Converged? Maximum Force 0.014023 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176706 0.001800 NO RMS Displacement 0.031876 0.001200 NO Predicted change in Energy=-4.140457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435162 -0.774765 -0.769396 2 1 0 -0.350123 -1.193226 -1.778187 3 6 0 -0.435246 0.775359 -0.768683 4 1 0 -0.349441 1.194757 -1.777017 5 6 0 -2.343202 -0.000111 0.290459 6 8 0 -1.734903 1.148730 -0.285865 7 8 0 -1.734391 -1.148729 -0.285755 8 1 0 -2.200529 -0.000064 1.375557 9 1 0 -3.401228 -0.000292 0.016989 10 6 0 0.729147 1.291062 0.111303 11 1 0 0.707858 2.383568 0.147450 12 6 0 0.621859 0.666850 1.485843 13 1 0 0.554310 1.288668 2.374294 14 6 0 0.622299 -0.669025 1.484888 15 1 0 0.555074 -1.292193 2.372412 16 6 0 0.729813 -1.291163 0.109417 17 1 0 0.709140 -2.383732 0.143966 18 6 0 2.041636 -0.776263 -0.552340 19 1 0 2.119546 -1.167705 -1.575053 20 1 0 2.903476 -1.169346 -0.002875 21 6 0 2.041437 0.777824 -0.550854 22 1 0 2.119829 1.171271 -1.572755 23 1 0 2.902857 1.170057 -0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095446 0.000000 3 C 1.550125 2.213972 0.000000 4 H 2.213971 2.387984 1.095443 0.000000 5 C 2.316031 3.110496 2.315909 3.110828 0.000000 6 O 2.371278 3.103127 1.435837 2.035966 1.421975 7 O 1.435881 2.036058 2.371311 3.103849 1.421969 8 H 2.884008 3.846263 2.883621 3.846147 1.094437 9 H 3.164768 3.735638 3.164802 3.736309 1.092797 10 C 2.529602 3.302527 1.547945 2.176782 3.337447 11 H 3.481690 4.197720 2.175389 2.496943 3.874447 12 C 2.877786 3.880532 2.492415 3.445050 3.265787 13 H 3.888393 4.921473 3.334818 4.249585 3.794588 14 C 2.492228 3.445003 2.878060 3.880462 3.266236 15 H 3.334555 4.249312 3.888699 4.921466 3.795261 16 C 1.547949 2.176902 2.529612 3.302003 3.338116 17 H 2.175415 2.496801 3.481724 4.197184 3.875552 18 C 2.486292 2.719756 2.930747 3.331968 4.532056 19 H 2.707401 2.478141 3.309486 3.423144 4.975896 20 H 3.448153 3.706510 3.938960 4.395229 5.383381 21 C 2.931184 3.333309 2.486245 2.719119 4.531893 22 H 3.310653 3.425451 2.707709 2.477816 4.976179 23 H 3.939098 4.396422 3.448102 3.706134 5.382830 6 7 8 9 10 6 O 0.000000 7 O 2.297459 0.000000 8 H 2.072886 2.072841 0.000000 9 H 2.046610 2.046682 1.813115 0.000000 10 C 2.499908 3.489879 3.442142 4.328567 0.000000 11 H 2.771221 4.316175 3.955839 4.752305 1.093311 12 C 2.987555 3.462196 2.902208 4.334495 1.513444 13 H 3.512339 4.272577 3.201163 4.781693 2.269737 14 C 3.463552 2.986516 2.903070 4.334824 2.395849 15 H 4.274170 3.511137 3.202603 4.782191 3.437458 16 C 3.490580 2.499750 3.443393 4.329018 2.582226 17 H 4.316988 2.771414 3.957886 4.753108 3.674993 18 C 4.247217 3.803706 4.723900 5.527300 2.537101 19 H 4.678104 4.063925 5.360274 5.863140 3.289763 20 H 5.193084 4.646532 5.414625 6.412206 3.285476 21 C 3.803752 4.247207 4.723393 5.527252 1.556910 22 H 4.063934 4.679080 5.360043 5.863610 2.187327 23 H 4.646603 5.192536 5.413520 6.411825 2.179924 11 12 13 14 15 11 H 0.000000 12 C 2.178489 0.000000 13 H 2.486206 1.086539 0.000000 14 C 3.333824 1.335875 2.151332 0.000000 15 H 4.299420 2.151351 2.580861 1.086534 0.000000 16 C 3.674993 2.395834 3.437441 1.513452 2.269732 17 H 4.767301 3.333811 4.299401 2.178493 2.486194 18 C 3.500457 2.872722 3.878307 2.485219 3.321178 19 H 4.191827 3.870109 4.907248 3.442916 4.248006 20 H 4.179298 3.285372 4.148656 2.769030 3.342465 21 C 2.201017 2.485086 3.320994 2.872554 3.878108 22 H 2.534252 3.442874 4.247803 3.870203 4.907286 23 H 2.512449 2.768437 3.341791 3.284571 4.147728 16 17 18 19 20 16 C 0.000000 17 H 1.093310 0.000000 18 C 1.556895 2.200987 0.000000 19 H 2.187245 2.534363 1.097834 0.000000 20 H 2.179968 2.512252 1.095077 1.756786 0.000000 21 C 2.537128 3.500461 1.554088 2.200038 2.198832 22 H 3.290202 4.192281 2.200057 2.338977 2.925254 23 H 3.285075 4.178824 2.198821 2.925600 2.339405 21 22 23 21 C 0.000000 22 H 1.097829 0.000000 23 H 1.095081 1.756795 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 -0.439055 -0.774811 -0.769199 2 1 0 -0.359870 -1.193340 -1.778439 3 6 0 -0.439103 0.775313 -0.768587 4 1 0 -0.359132 1.194644 -1.777429 5 6 0 -2.340907 -0.000047 0.301641 6 8 0 -1.735933 1.148743 -0.278273 7 8 0 -1.735468 -1.148716 -0.278015 8 1 0 -2.191951 0.000067 1.385893 9 1 0 -3.400500 -0.000225 0.034304 10 6 0 0.730379 1.291049 0.104604 11 1 0 0.709322 2.383558 0.140802 12 6 0 0.631043 0.666929 1.479784 13 1 0 0.568654 1.288807 2.368571 14 6 0 0.631449 -0.668945 1.478914 15 1 0 0.569354 -1.292054 2.366853 16 6 0 0.730981 -1.291176 0.102884 17 1 0 0.710486 -2.383742 0.137625 18 6 0 2.038959 -0.776347 -0.566495 19 1 0 2.110935 -1.167857 -1.589617 20 1 0 2.903960 -1.169411 -0.022005 21 6 0 2.038801 0.777740 -0.565109 22 1 0 2.111280 1.171119 -1.587474 23 1 0 2.903404 1.169992 -0.019397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391107 1.1591027 1.0567635 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1566597599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000027 -0.003052 0.000011 Ang= 0.35 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) = -500.585292938 A.U. after 11 cycles NFock= 11 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 -0.005338890 -0.002351963 0.001627818 2 1 0.001188702 0.000415926 -0.000785269 3 6 -0.005333045 0.002346637 0.001609043 4 1 0.001182071 -0.000416013 -0.000784182 5 6 0.007226863 0.000008483 -0.008420907 6 8 0.003081462 -0.005476723 0.001077892 7 8 0.003081522 0.005471360 0.001056984 8 1 -0.002035925 -0.000000382 0.002529621 9 1 -0.002179984 -0.000001974 0.002025557 10 6 0.000112598 0.000411124 0.000885006 11 1 0.000091660 0.000379531 -0.000027427 12 6 -0.000042532 0.003895304 -0.001275565 13 1 -0.000091777 -0.001085813 0.000859626 14 6 -0.000038415 -0.003896701 -0.001294814 15 1 -0.000090041 0.001086695 0.000864159 16 6 0.000099963 -0.000406575 0.000887157 17 1 0.000089648 -0.000379412 -0.000027015 18 6 0.000747148 -0.001039882 -0.000630137 19 1 -0.000555030 0.000226621 0.000034944 20 1 -0.000690782 0.000213049 0.000189359 21 6 0.000745178 0.001042763 -0.000620000 22 1 -0.000558857 -0.000227597 0.000032330 23 1 -0.000691536 -0.000214457 0.000185822 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420907 RMS 0.002242591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005045587 RMS 0.000915311 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3508D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00625 0.01177 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04933 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08825 0.09281 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15453 0.16000 Eigenvalues --- 0.16860 0.18496 0.20635 0.23437 0.24212 Eigenvalues --- 0.25529 0.25745 0.27022 0.27418 0.28047 Eigenvalues --- 0.30098 0.32000 0.32904 0.32982 0.33027 Eigenvalues --- 0.33187 0.33194 0.33358 0.33380 0.33844 Eigenvalues --- 0.34376 0.34768 0.35892 0.36218 0.36250 Eigenvalues --- 0.38944 0.39033 0.51778 RFO step: Lambda=-5.06706175D-04 EMin= 3.65829880D-03 Quartic linear search produced a step of 0.17065. Iteration 1 RMS(Cart)= 0.00721388 RMS(Int)= 0.00008179 Iteration 2 RMS(Cart)= 0.00005043 RMS(Int)= 0.00006314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07009 0.00066 -0.00340 0.00444 0.00104 2.07113 R2 2.92931 0.00011 -0.00274 0.00526 0.00252 2.93183 R3 2.71342 -0.00505 -0.00267 -0.01309 -0.01577 2.69765 R4 2.92520 -0.00015 -0.00175 0.00075 -0.00099 2.92421 R5 2.07009 0.00065 -0.00341 0.00444 0.00103 2.07112 R6 2.71334 -0.00504 -0.00266 -0.01306 -0.01574 2.69760 R7 2.92519 -0.00015 -0.00174 0.00076 -0.00096 2.92423 R8 2.68714 -0.00398 -0.00580 -0.00935 -0.01511 2.67204 R9 2.68713 -0.00398 -0.00580 -0.00934 -0.01509 2.67205 R10 2.06819 0.00224 -0.00148 0.00869 0.00721 2.07539 R11 2.06509 0.00160 -0.00174 0.00661 0.00487 2.06996 R12 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R13 2.85999 -0.00047 -0.00031 -0.00169 -0.00202 2.85797 R14 2.94213 -0.00007 0.00080 -0.00102 -0.00023 2.94191 R15 2.05326 0.00009 0.00270 -0.00140 0.00130 2.05456 R16 2.52444 0.00257 -0.00175 0.00621 0.00439 2.52883 R17 2.05325 0.00009 0.00270 -0.00139 0.00131 2.05456 R18 2.86001 -0.00048 -0.00032 -0.00169 -0.00204 2.85797 R19 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R20 2.94211 -0.00007 0.00080 -0.00102 -0.00021 2.94189 R21 2.07461 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R22 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R23 2.93680 0.00114 0.00242 0.00261 0.00503 2.94183 R24 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R25 2.06940 -0.00053 -0.00303 0.00003 -0.00300 2.06640 A1 1.96322 -0.00019 -0.00530 -0.00191 -0.00745 1.95577 A2 1.85556 0.00078 0.00719 0.00758 0.01492 1.87049 A3 1.91448 -0.00037 -0.00700 0.00028 -0.00700 1.90748 A4 1.83407 -0.00065 0.00038 -0.00266 -0.00234 1.83172 A5 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A6 1.98544 0.00006 0.00622 -0.00596 0.00025 1.98569 A7 1.96322 -0.00019 -0.00529 -0.00190 -0.00742 1.95580 A8 1.83407 -0.00065 0.00038 -0.00268 -0.00236 1.83171 A9 1.91068 0.00037 -0.00061 0.00247 0.00184 1.91252 A10 1.85549 0.00078 0.00718 0.00758 0.01491 1.87040 A11 1.91432 -0.00037 -0.00700 0.00032 -0.00696 1.90737 A12 1.98568 0.00006 0.00623 -0.00600 0.00022 1.98590 A13 1.88096 0.00032 0.00447 -0.00029 0.00411 1.88507 A14 1.92414 0.00046 0.00149 0.00394 0.00534 1.92948 A15 1.88902 0.00063 0.00280 0.00627 0.00888 1.89790 A16 1.92408 0.00046 0.00149 0.00393 0.00532 1.92941 A17 1.88913 0.00063 0.00280 0.00625 0.00886 1.89799 A18 1.95447 -0.00240 -0.01203 -0.01937 -0.03138 1.92309 A19 1.88958 0.00053 -0.00179 0.00371 0.00197 1.89155 A20 1.88969 0.00053 -0.00180 0.00367 0.00192 1.89161 A21 1.91458 0.00035 -0.00214 0.00412 0.00197 1.91655 A22 1.90242 -0.00003 0.00015 -0.00152 -0.00136 1.90106 A23 1.85712 -0.00084 0.00115 -0.00786 -0.00673 1.85039 A24 1.96139 -0.00001 0.00048 0.00273 0.00320 1.96458 A25 1.93894 0.00019 -0.00186 0.00170 -0.00016 1.93878 A26 1.88605 0.00029 0.00236 0.00013 0.00248 1.88853 A27 2.10716 0.00144 0.00516 0.00593 0.01109 2.11824 A28 1.99519 -0.00003 -0.00101 0.00278 0.00178 1.99697 A29 2.18083 -0.00141 -0.00415 -0.00871 -0.01286 2.16797 A30 2.18088 -0.00141 -0.00417 -0.00874 -0.01291 2.16797 A31 1.99517 -0.00002 -0.00100 0.00280 0.00180 1.99697 A32 2.10714 0.00144 0.00517 0.00594 0.01110 2.11825 A33 1.90220 -0.00002 0.00016 -0.00146 -0.00128 1.90092 A34 1.91462 0.00035 -0.00213 0.00411 0.00196 1.91658 A35 1.85718 -0.00084 0.00115 -0.00788 -0.00676 1.85042 A36 1.96138 -0.00001 0.00048 0.00273 0.00319 1.96457 A37 1.88620 0.00029 0.00236 0.00009 0.00244 1.88864 A38 1.93892 0.00019 -0.00186 0.00171 -0.00015 1.93877 A39 1.91542 -0.00019 -0.00181 -0.00205 -0.00387 1.91155 A40 1.90831 -0.00025 0.00029 -0.00368 -0.00338 1.90493 A41 1.90732 0.00017 -0.00184 0.00313 0.00128 1.90860 A42 1.85833 0.00031 0.00087 0.00500 0.00586 1.86419 A43 1.93634 -0.00003 0.00036 -0.00147 -0.00113 1.93521 A44 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A45 1.90728 0.00017 -0.00184 0.00315 0.00130 1.90858 A46 1.91551 -0.00019 -0.00181 -0.00207 -0.00389 1.91162 A47 1.90823 -0.00025 0.00029 -0.00367 -0.00337 1.90486 A48 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A49 1.93752 -0.00001 0.00221 -0.00104 0.00116 1.93868 A50 1.85834 0.00031 0.00088 0.00500 0.00587 1.86421 D1 -0.00080 0.00000 0.00003 0.00026 0.00028 -0.00052 D2 2.01047 0.00045 0.00624 0.00677 0.01296 2.02343 D3 -2.13373 0.00034 0.01353 -0.00063 0.01283 -2.12090 D4 -2.01216 -0.00045 -0.00619 -0.00626 -0.01240 -2.02457 D5 -0.00089 0.00000 0.00002 0.00025 0.00027 -0.00061 D6 2.13809 -0.00011 0.00731 -0.00714 0.00014 2.13823 D7 2.13233 -0.00034 -0.01347 0.00108 -0.01233 2.12000 D8 -2.13958 0.00012 -0.00726 0.00759 0.00035 -2.13923 D9 -0.00060 0.00000 0.00003 0.00019 0.00022 -0.00038 D10 -2.32936 0.00029 0.00493 0.00176 0.00684 -2.32252 D11 -0.24465 0.00013 0.00243 0.00187 0.00425 -0.24040 D12 1.84499 0.00018 0.00531 -0.00020 0.00512 1.85011 D13 3.11009 -0.00044 -0.01072 -0.00487 -0.01547 3.09463 D14 -1.01889 -0.00024 -0.01141 0.00024 -0.01106 -1.02996 D15 1.08001 -0.00032 -0.01414 -0.00008 -0.01412 1.06589 D16 0.94807 -0.00020 0.00155 -0.00431 -0.00277 0.94530 D17 3.10227 0.00000 0.00086 0.00080 0.00164 3.10390 D18 -1.08202 -0.00008 -0.00187 0.00048 -0.00142 -1.08344 D19 -1.09761 0.00033 -0.00230 0.00109 -0.00123 -1.09883 D20 1.05659 0.00053 -0.00299 0.00619 0.00317 1.05977 D21 -3.12769 0.00046 -0.00572 0.00588 0.00012 -3.12757 D22 0.24610 -0.00013 -0.00247 -0.00228 -0.00469 0.24141 D23 2.33078 -0.00030 -0.00496 -0.00216 -0.00727 2.32351 D24 -1.84367 -0.00018 -0.00535 -0.00017 -0.00552 -1.84919 D25 -3.10152 0.00000 -0.00090 -0.00105 -0.00192 -3.10344 D26 -0.94719 0.00020 -0.00159 0.00403 0.00245 -0.94474 D27 1.08279 0.00008 0.00183 -0.00074 0.00112 1.08392 D28 1.01975 0.00024 0.01137 -0.00054 0.01072 1.03047 D29 -3.10911 0.00044 0.01067 0.00454 0.01509 -3.09402 D30 -1.07913 0.00031 0.01410 -0.00023 0.01377 -1.06536 D31 -1.05570 -0.00053 0.00296 -0.00650 -0.00351 -1.05920 D32 1.09863 -0.00034 0.00227 -0.00142 0.00086 1.09949 D33 3.12861 -0.00046 0.00569 -0.00619 -0.00046 3.12815 D34 -0.40958 0.00005 0.00292 0.00345 0.00636 -0.40322 D35 1.69113 0.00108 0.00818 0.01037 0.01861 1.70974 D36 -2.44896 -0.00119 -0.00395 -0.00705 -0.01112 -2.46008 D37 0.40898 -0.00005 -0.00291 -0.00329 -0.00618 0.40280 D38 -1.69177 -0.00108 -0.00817 -0.01021 -0.01844 -1.71021 D39 2.44829 0.00119 0.00397 0.00722 0.01131 2.45960 D40 -2.14634 -0.00042 0.00102 -0.00284 -0.00182 -2.14816 D41 0.99747 -0.00044 0.00138 -0.00405 -0.00267 0.99480 D42 -0.02013 0.00000 -0.00127 0.00312 0.00184 -0.01829 D43 3.12368 -0.00002 -0.00090 0.00191 0.00099 3.12467 D44 2.12545 0.00043 -0.00165 0.00716 0.00551 2.13095 D45 -1.01393 0.00041 -0.00129 0.00595 0.00466 -1.00927 D46 -1.07992 0.00006 -0.00103 0.00011 -0.00096 -1.08088 D47 1.04710 0.00000 -0.00298 -0.00102 -0.00402 1.04309 D48 3.07942 0.00012 -0.00279 0.00172 -0.00109 3.07833 D49 3.12020 0.00004 0.00188 -0.00103 0.00083 3.12103 D50 -1.03596 -0.00001 -0.00007 -0.00216 -0.00223 -1.03819 D51 0.99636 0.00010 0.00013 0.00058 0.00070 0.99705 D52 0.96101 -0.00027 0.00086 -0.00565 -0.00478 0.95623 D53 3.08804 -0.00032 -0.00109 -0.00678 -0.00783 3.08020 D54 -1.16283 -0.00020 -0.00089 -0.00404 -0.00491 -1.16774 D55 3.13937 0.00003 -0.00039 0.00124 0.00085 3.14022 D56 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D57 0.00010 0.00000 -0.00001 -0.00005 -0.00006 0.00004 D58 -3.13940 -0.00003 0.00038 -0.00123 -0.00085 -3.14025 D59 -0.99748 0.00044 -0.00138 0.00402 0.00265 -0.99483 D60 -3.12357 0.00002 0.00089 -0.00197 -0.00105 -3.12462 D61 1.01396 -0.00041 0.00129 -0.00599 -0.00469 1.00927 D62 2.14611 0.00042 -0.00100 0.00292 0.00191 2.14802 D63 0.02002 0.00000 0.00127 -0.00307 -0.00179 0.01823 D64 -2.12564 -0.00043 0.00167 -0.00709 -0.00542 -2.13106 D65 -1.04653 0.00000 0.00297 0.00086 0.00384 -1.04269 D66 -3.07882 -0.00012 0.00278 -0.00189 0.00092 -3.07790 D67 1.08042 -0.00006 0.00103 -0.00026 0.00081 1.08123 D68 -3.08731 0.00032 0.00106 0.00657 0.00760 -3.07971 D69 1.16358 0.00020 0.00088 0.00383 0.00468 1.16827 D70 -0.96036 0.00026 -0.00088 0.00545 0.00457 -0.95579 D71 1.03660 0.00001 0.00006 0.00197 0.00203 1.03863 D72 -0.99569 -0.00010 -0.00013 -0.00077 -0.00089 -0.99658 D73 -3.11964 -0.00004 -0.00188 0.00085 -0.00100 -3.12064 D74 -0.00046 0.00000 0.00001 0.00014 0.00015 -0.00031 D75 -2.11486 0.00015 0.00328 0.00160 0.00488 -2.10998 D76 2.10560 -0.00021 0.00058 -0.00303 -0.00246 2.10314 D77 2.11384 -0.00015 -0.00326 -0.00130 -0.00455 2.10928 D78 -0.00057 0.00000 0.00002 0.00016 0.00018 -0.00039 D79 -2.06329 -0.00036 -0.00269 -0.00447 -0.00716 -2.07045 D80 -2.10666 0.00021 -0.00056 0.00334 0.00279 -2.10387 D81 2.06212 0.00036 0.00271 0.00480 0.00752 2.06964 D82 -0.00060 0.00000 0.00001 0.00017 0.00018 -0.00042 Item Value Threshold Converged? Maximum Force 0.005046 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029686 0.001800 NO RMS Displacement 0.007227 0.001200 NO Predicted change in Energy=-3.571212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433512 -0.775354 -0.766252 2 1 0 -0.334414 -1.186387 -1.777410 3 6 0 -0.433638 0.776103 -0.765411 4 1 0 -0.334082 1.188269 -1.776054 5 6 0 -2.334325 -0.000233 0.280817 6 8 0 -1.726887 1.143980 -0.285873 7 8 0 -1.726426 -1.143990 -0.286311 8 1 0 -2.213017 -0.000460 1.372346 9 1 0 -3.397884 -0.000341 0.018729 10 6 0 0.728931 1.294285 0.114639 11 1 0 0.708887 2.386680 0.149323 12 6 0 0.621924 0.668079 1.487113 13 1 0 0.553079 1.278779 2.383981 14 6 0 0.622248 -0.670121 1.486159 15 1 0 0.553668 -1.282133 2.382149 16 6 0 0.729463 -1.294313 0.112783 17 1 0 0.709903 -2.386766 0.145917 18 6 0 2.037022 -0.777640 -0.555728 19 1 0 2.104600 -1.167802 -1.579024 20 1 0 2.898735 -1.171299 -0.009638 21 6 0 2.036834 0.779111 -0.554376 22 1 0 2.104719 1.171078 -1.576961 23 1 0 2.898228 1.172007 -0.007237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095997 0.000000 3 C 1.551457 2.210283 0.000000 4 H 2.210295 2.374656 1.095989 0.000000 5 C 2.304399 3.105302 2.304322 3.105515 0.000000 6 O 2.363773 3.097462 1.427510 2.040222 1.413980 7 O 1.427537 2.040311 2.363809 3.097965 1.413986 8 H 2.888027 3.854418 2.887775 3.854335 1.098250 9 H 3.162964 3.744018 3.162989 3.744452 1.095376 10 C 2.531926 3.296101 1.547438 2.171626 3.329704 11 H 3.484511 4.191370 2.176249 2.496207 3.869856 12 C 2.876647 3.874369 2.489928 3.439885 3.262085 13 H 3.888032 4.917506 3.338407 4.254544 3.794242 14 C 2.489791 3.439856 2.876808 3.874302 3.262350 15 H 3.338230 4.254385 3.888218 4.917483 3.794650 16 C 1.547428 2.171707 2.531926 3.295763 3.330117 17 H 2.176258 2.496136 3.484529 4.191033 3.870538 18 C 2.479489 2.698757 2.926131 3.313024 4.518057 19 H 2.693813 2.447139 3.298997 3.396625 4.952401 20 H 3.439929 3.684902 3.932973 4.374803 5.370352 21 C 2.926408 3.313882 2.479471 2.698361 4.517960 22 H 3.299767 3.398115 2.694044 2.446974 4.952617 23 H 3.933041 4.375558 3.439898 3.684672 5.369984 6 7 8 9 10 6 O 0.000000 7 O 2.287969 0.000000 8 H 2.072620 2.072577 0.000000 9 H 2.048044 2.048110 1.798941 0.000000 10 C 2.492798 3.483493 3.451558 4.326183 0.000000 11 H 2.768880 4.311166 3.966327 4.751894 1.093130 12 C 2.981086 3.455918 2.914962 4.331488 1.512373 13 H 3.513480 4.265725 3.211097 4.779192 2.276198 14 C 3.456804 2.980347 2.915498 4.331676 2.398195 15 H 4.266766 3.512633 3.211998 4.779488 3.436604 16 C 3.483942 2.492642 3.452353 4.326454 2.588599 17 H 4.311676 2.768937 3.967625 4.752380 3.681233 18 C 4.234673 3.790822 4.731206 5.520181 2.540348 19 H 4.657989 4.043319 5.358646 5.847487 3.289807 20 H 5.180078 4.633510 5.423169 6.404636 3.286731 21 C 3.790887 4.234655 4.730880 5.520160 1.556790 22 H 4.043370 4.658646 5.358522 5.847828 2.183914 23 H 4.633585 5.179686 5.422431 6.404382 2.176156 11 12 13 14 15 11 H 0.000000 12 C 2.179642 0.000000 13 H 2.499084 1.087229 0.000000 14 C 3.337465 1.338200 2.146877 0.000000 15 H 4.297650 2.146875 2.560912 1.087226 0.000000 16 C 3.681232 2.398193 3.436605 1.512372 2.276197 17 H 4.773447 3.337458 4.297644 2.179633 2.499072 18 C 3.503421 2.875032 3.882375 2.486452 3.329561 19 H 4.191603 3.869106 4.909010 3.440988 4.255509 20 H 4.180899 3.287468 4.151433 2.769654 3.351459 21 C 2.200662 2.486359 3.329436 2.874911 3.882228 22 H 2.531026 3.440965 4.255379 3.869165 4.909028 23 H 2.508616 2.769222 3.350978 3.286906 4.150775 16 17 18 19 20 16 C 0.000000 17 H 1.093130 0.000000 18 C 1.556781 2.200644 0.000000 19 H 2.183854 2.531102 1.097236 0.000000 20 H 2.176204 2.508495 1.093495 1.758873 0.000000 21 C 2.540357 3.503418 1.556752 2.201128 2.200843 22 H 3.290094 4.191905 2.201136 2.338880 2.928087 23 H 3.286439 4.180561 2.200828 2.928321 2.343307 21 22 23 21 C 0.000000 22 H 1.097236 0.000000 23 H 1.093493 1.758889 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 -0.438967 -0.775557 -0.765761 2 1 0 -0.345810 -1.186878 -1.777366 3 6 0 -0.438999 0.775901 -0.765355 4 1 0 -0.345334 1.187777 -1.776679 5 6 0 -2.333578 -0.000030 0.292191 6 8 0 -1.729400 1.143988 -0.278363 7 8 0 -1.729072 -1.143981 -0.278162 8 1 0 -2.205886 0.000042 1.382993 9 1 0 -3.398652 -0.000149 0.036331 10 6 0 0.728728 1.294261 0.107733 11 1 0 0.708950 2.386667 0.142227 12 6 0 0.629716 0.668446 1.480986 13 1 0 0.566154 1.279401 2.378070 14 6 0 0.629958 -0.669755 1.480405 15 1 0 0.566586 -1.281511 2.376953 16 6 0 0.729101 -1.294338 0.106601 17 1 0 0.709672 -2.386780 0.140155 18 6 0 2.032756 -0.777929 -0.569693 19 1 0 2.094324 -1.168381 -1.593258 20 1 0 2.897627 -1.171486 -0.028544 21 6 0 2.032666 0.778822 -0.568778 22 1 0 2.094589 1.170498 -1.591852 23 1 0 2.897268 1.171821 -0.026798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388098 1.1641797 1.0614359 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1296570041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000119 0.000019 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670344 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001296488 -0.001199765 0.000418371 2 1 -0.000100317 -0.000152099 -0.000566689 3 6 -0.001290720 0.001195380 0.000409402 4 1 -0.000102691 0.000150654 -0.000569727 5 6 -0.000239706 0.000002069 -0.000771783 6 8 0.001064787 -0.000978720 -0.000136070 7 8 0.001062809 0.000980680 -0.000153012 8 1 -0.000110827 0.000001275 0.000758318 9 1 -0.000702053 -0.000001841 -0.000120317 10 6 0.000283594 -0.000619299 0.000757303 11 1 -0.000006672 0.000484064 0.000035627 12 6 0.000151336 0.001028317 -0.000225906 13 1 -0.000027096 -0.000410719 -0.000181595 14 6 0.000157491 -0.001027906 -0.000228188 15 1 -0.000026536 0.000410554 -0.000180360 16 6 0.000282445 0.000619249 0.000758741 17 1 -0.000008420 -0.000483494 0.000034749 18 6 -0.000018857 0.000316462 -0.000030174 19 1 0.000017422 0.000056683 -0.000164997 20 1 0.000456741 0.000082500 0.000176065 21 6 -0.000020935 -0.000316224 -0.000029271 22 1 0.000015561 -0.000056291 -0.000164261 23 1 0.000459133 -0.000081528 0.000173774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296488 RMS 0.000527734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835217 RMS 0.000254382 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5823D-01 Trust test= 1.06D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01619 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08302 Eigenvalues --- 0.08388 0.08822 0.09078 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14935 0.16000 Eigenvalues --- 0.16847 0.18518 0.20502 0.23421 0.24220 Eigenvalues --- 0.25540 0.25596 0.27288 0.27648 0.28062 Eigenvalues --- 0.30081 0.32572 0.32904 0.33027 0.33095 Eigenvalues --- 0.33184 0.33194 0.33357 0.33380 0.33844 Eigenvalues --- 0.34075 0.35486 0.35885 0.36218 0.36470 Eigenvalues --- 0.37850 0.39044 0.51526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20831261D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07393 -0.07393 Iteration 1 RMS(Cart)= 0.00576947 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00002878 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 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R2 2.93183 0.00064 0.00019 0.00273 0.00291 2.93474 R3 2.69765 -0.00073 -0.00117 -0.00205 -0.00322 2.69443 R4 2.92421 0.00084 -0.00007 0.00327 0.00319 2.92741 R5 2.07112 0.00057 0.00008 0.00159 0.00167 2.07279 R6 2.69760 -0.00073 -0.00116 -0.00204 -0.00320 2.69440 R7 2.92423 0.00083 -0.00007 0.00326 0.00318 2.92742 R8 2.67204 -0.00006 -0.00112 -0.00043 -0.00155 2.67049 R9 2.67205 -0.00005 -0.00112 -0.00043 -0.00154 2.67051 R10 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R11 2.06996 0.00071 0.00036 0.00206 0.00242 2.07238 R12 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R13 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R14 2.94191 0.00045 -0.00002 0.00167 0.00165 2.94356 R15 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R16 2.52883 0.00035 0.00032 0.00049 0.00082 2.52965 R17 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R18 2.85797 -0.00049 -0.00015 -0.00169 -0.00185 2.85612 R19 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R20 2.94189 0.00045 -0.00002 0.00167 0.00165 2.94354 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R22 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R23 2.94183 -0.00027 0.00037 -0.00132 -0.00095 2.94089 R24 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R25 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 A1 1.95577 0.00007 -0.00055 -0.00083 -0.00138 1.95440 A2 1.87049 -0.00010 0.00110 -0.00097 0.00014 1.87062 A3 1.90748 0.00001 -0.00052 0.00029 -0.00023 1.90725 A4 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83075 A5 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91171 A6 1.98569 0.00044 0.00002 0.00322 0.00325 1.98894 A7 1.95580 0.00007 -0.00055 -0.00083 -0.00137 1.95442 A8 1.83171 -0.00025 -0.00017 -0.00078 -0.00097 1.83074 A9 1.91252 -0.00016 0.00014 -0.00096 -0.00083 1.91169 A10 1.87040 -0.00010 0.00110 -0.00095 0.00016 1.87056 A11 1.90737 0.00001 -0.00051 0.00033 -0.00019 1.90718 A12 1.98590 0.00043 0.00002 0.00316 0.00318 1.98908 A13 1.88507 -0.00062 0.00030 -0.00109 -0.00082 1.88425 A14 1.92948 0.00011 0.00039 0.00007 0.00047 1.92995 A15 1.89790 0.00027 0.00066 0.00132 0.00198 1.89988 A16 1.92941 0.00011 0.00039 0.00008 0.00048 1.92989 A17 1.89799 0.00026 0.00065 0.00130 0.00196 1.89994 A18 1.92309 -0.00013 -0.00232 -0.00162 -0.00394 1.91915 A19 1.89155 0.00062 0.00015 0.00439 0.00450 1.89605 A20 1.89161 0.00062 0.00014 0.00437 0.00448 1.89609 A21 1.91655 -0.00010 0.00015 -0.00033 -0.00018 1.91637 A22 1.90106 0.00010 -0.00010 0.00039 0.00029 1.90136 A23 1.85039 0.00011 -0.00050 0.00116 0.00066 1.85104 A24 1.96458 0.00001 0.00024 -0.00036 -0.00012 1.96446 A25 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A26 1.88853 -0.00017 0.00018 -0.00056 -0.00037 1.88815 A27 2.11824 0.00021 0.00082 0.00181 0.00263 2.12087 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.16797 -0.00028 -0.00095 -0.00191 -0.00286 2.16511 A30 2.16797 -0.00028 -0.00095 -0.00191 -0.00286 2.16511 A31 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A32 2.11825 0.00021 0.00082 0.00181 0.00263 2.12088 A33 1.90092 0.00010 -0.00009 0.00044 0.00035 1.90127 A34 1.91658 -0.00010 0.00015 -0.00033 -0.00019 1.91639 A35 1.85042 0.00011 -0.00050 0.00115 0.00065 1.85107 A36 1.96457 0.00001 0.00024 -0.00035 -0.00012 1.96445 A37 1.88864 -0.00017 0.00018 -0.00060 -0.00042 1.88822 A38 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A39 1.91155 0.00001 -0.00029 0.00045 0.00017 1.91172 A40 1.90493 0.00016 -0.00025 0.00206 0.00181 1.90674 A41 1.90860 0.00005 0.00009 -0.00004 0.00006 1.90865 A42 1.86419 0.00004 0.00043 0.00049 0.00092 1.86511 A43 1.93521 -0.00003 -0.00008 -0.00094 -0.00102 1.93419 A44 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A45 1.90858 0.00005 0.00010 -0.00003 0.00007 1.90865 A46 1.91162 0.00000 -0.00029 0.00043 0.00014 1.91177 A47 1.90486 0.00016 -0.00025 0.00208 0.00183 1.90669 A48 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A49 1.93868 -0.00022 0.00009 -0.00194 -0.00186 1.93682 A50 1.86421 0.00004 0.00043 0.00048 0.00091 1.86513 D1 -0.00052 0.00000 0.00002 0.00017 0.00019 -0.00033 D2 2.02343 -0.00023 0.00096 -0.00182 -0.00086 2.02257 D3 -2.12090 0.00005 0.00095 0.00096 0.00191 -2.11899 D4 -2.02457 0.00024 -0.00092 0.00218 0.00126 -2.02330 D5 -0.00061 0.00000 0.00002 0.00020 0.00022 -0.00040 D6 2.13823 0.00028 0.00001 0.00298 0.00299 2.14122 D7 2.12000 -0.00005 -0.00091 -0.00068 -0.00159 2.11841 D8 -2.13923 -0.00028 0.00003 -0.00266 -0.00264 -2.14187 D9 -0.00038 0.00000 0.00002 0.00012 0.00014 -0.00024 D10 -2.32252 0.00017 0.00051 0.00906 0.00958 -2.31294 D11 -0.24040 0.00007 0.00031 0.00725 0.00757 -0.23283 D12 1.85011 -0.00005 0.00038 0.00735 0.00774 1.85784 D13 3.09463 -0.00006 -0.00114 -0.00131 -0.00245 3.09218 D14 -1.02996 -0.00005 -0.00082 -0.00168 -0.00250 -1.03245 D15 1.06589 0.00003 -0.00104 -0.00143 -0.00247 1.06342 D16 0.94530 -0.00005 -0.00020 0.00015 -0.00005 0.94525 D17 3.10390 -0.00004 0.00012 -0.00022 -0.00010 3.10380 D18 -1.08344 0.00004 -0.00010 0.00003 -0.00007 -1.08351 D19 -1.09883 0.00010 -0.00009 -0.00022 -0.00031 -1.09914 D20 1.05977 0.00012 0.00023 -0.00059 -0.00035 1.05942 D21 -3.12757 0.00019 0.00001 -0.00034 -0.00033 -3.12790 D22 0.24141 -0.00008 -0.00035 -0.00757 -0.00792 0.23348 D23 2.32351 -0.00017 -0.00054 -0.00936 -0.00991 2.31360 D24 -1.84919 0.00004 -0.00041 -0.00763 -0.00805 -1.85724 D25 -3.10344 0.00004 -0.00014 0.00006 -0.00008 -3.10352 D26 -0.94474 0.00005 0.00018 -0.00033 -0.00015 -0.94489 D27 1.08392 -0.00004 0.00008 -0.00018 -0.00010 1.08382 D28 1.03047 0.00005 0.00079 0.00150 0.00229 1.03277 D29 -3.09402 0.00006 0.00112 0.00111 0.00222 -3.09180 D30 -1.06536 -0.00003 0.00102 0.00126 0.00227 -1.06308 D31 -1.05920 -0.00012 -0.00026 0.00040 0.00014 -1.05907 D32 1.09949 -0.00010 0.00006 0.00001 0.00006 1.09956 D33 3.12815 -0.00019 -0.00003 0.00016 0.00012 3.12827 D34 -0.40322 0.00028 0.00047 0.01315 0.01362 -0.38960 D35 1.70974 0.00009 0.00138 0.01260 0.01397 1.72372 D36 -2.46008 0.00016 -0.00082 0.01148 0.01066 -2.44942 D37 0.40280 -0.00028 -0.00046 -0.01302 -0.01347 0.38933 D38 -1.71021 -0.00009 -0.00136 -0.01246 -0.01382 -1.72402 D39 2.45960 -0.00016 0.00084 -0.01134 -0.01050 2.44910 D40 -2.14816 0.00007 -0.00013 0.00223 0.00209 -2.14607 D41 0.99480 0.00008 -0.00020 0.00088 0.00068 0.99548 D42 -0.01829 0.00002 0.00014 0.00185 0.00199 -0.01630 D43 3.12467 0.00003 0.00007 0.00051 0.00058 3.12525 D44 2.13095 -0.00002 0.00041 0.00095 0.00136 2.13232 D45 -1.00927 -0.00001 0.00034 -0.00039 -0.00004 -1.00932 D46 -1.08088 -0.00010 -0.00007 -0.00058 -0.00066 -1.08154 D47 1.04309 -0.00010 -0.00030 -0.00149 -0.00179 1.04130 D48 3.07833 0.00004 -0.00008 0.00052 0.00044 3.07877 D49 3.12103 -0.00008 0.00006 -0.00077 -0.00071 3.12031 D50 -1.03819 -0.00008 -0.00016 -0.00168 -0.00185 -1.04004 D51 0.99705 0.00006 0.00005 0.00033 0.00038 0.99744 D52 0.95623 -0.00001 -0.00035 0.00019 -0.00016 0.95607 D53 3.08020 -0.00001 -0.00058 -0.00072 -0.00129 3.07891 D54 -1.16774 0.00012 -0.00036 0.00130 0.00094 -1.16681 D55 3.14022 -0.00001 0.00006 0.00138 0.00144 -3.14153 D56 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D57 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D58 -3.14025 0.00001 -0.00006 -0.00138 -0.00144 3.14149 D59 -0.99483 -0.00008 0.00020 -0.00085 -0.00065 -0.99548 D60 -3.12462 -0.00003 -0.00008 -0.00050 -0.00058 -3.12520 D61 1.00927 0.00001 -0.00035 0.00042 0.00007 1.00934 D62 2.14802 -0.00007 0.00014 -0.00217 -0.00203 2.14599 D63 0.01823 -0.00002 -0.00013 -0.00182 -0.00195 0.01628 D64 -2.13106 0.00002 -0.00040 -0.00090 -0.00131 -2.13237 D65 -1.04269 0.00010 0.00028 0.00134 0.00163 -1.04106 D66 -3.07790 -0.00004 0.00007 -0.00069 -0.00062 -3.07852 D67 1.08123 0.00010 0.00006 0.00044 0.00051 1.08174 D68 -3.07971 0.00001 0.00056 0.00053 0.00109 -3.07861 D69 1.16827 -0.00012 0.00035 -0.00150 -0.00115 1.16712 D70 -0.95579 0.00001 0.00034 -0.00036 -0.00003 -0.95581 D71 1.03863 0.00008 0.00015 0.00152 0.00167 1.04030 D72 -0.99658 -0.00006 -0.00007 -0.00051 -0.00057 -0.99715 D73 -3.12064 0.00008 -0.00007 0.00063 0.00055 -3.12008 D74 -0.00031 0.00000 0.00001 0.00011 0.00012 -0.00018 D75 -2.10998 -0.00002 0.00036 0.00019 0.00055 -2.10943 D76 2.10314 0.00009 -0.00018 0.00145 0.00127 2.10441 D77 2.10928 0.00002 -0.00034 0.00006 -0.00028 2.10900 D78 -0.00039 0.00000 0.00001 0.00014 0.00015 -0.00024 D79 -2.07045 0.00011 -0.00053 0.00140 0.00087 -2.06959 D80 -2.10387 -0.00009 0.00021 -0.00119 -0.00099 -2.10485 D81 2.06964 -0.00011 0.00056 -0.00111 -0.00055 2.06909 D82 -0.00042 0.00000 0.00001 0.00015 0.00016 -0.00026 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045499 0.001800 NO RMS Displacement 0.005769 0.001200 NO Predicted change in Energy=-3.087589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435038 -0.776075 -0.762231 2 1 0 -0.336686 -1.185983 -1.774873 3 6 0 -0.435188 0.776923 -0.761306 4 1 0 -0.336579 1.188081 -1.773412 5 6 0 -2.342608 -0.000303 0.275703 6 8 0 -1.727235 1.142987 -0.282177 7 8 0 -1.726834 -1.142978 -0.283018 8 1 0 -2.237094 -0.000719 1.370313 9 1 0 -3.404560 -0.000347 0.001991 10 6 0 0.731433 1.294435 0.116738 11 1 0 0.712066 2.387479 0.151920 12 6 0 0.628159 0.668328 1.488470 13 1 0 0.560335 1.276215 2.386789 14 6 0 0.628432 -0.670303 1.487525 15 1 0 0.560838 -1.279483 2.384983 16 6 0 0.731885 -1.294427 0.114906 17 1 0 0.712912 -2.387526 0.148553 18 6 0 2.038605 -0.777419 -0.557016 19 1 0 2.103448 -1.166650 -1.580984 20 1 0 2.903187 -1.169304 -0.013207 21 6 0 2.038412 0.778831 -0.555774 22 1 0 2.103405 1.169718 -1.579099 23 1 0 2.902759 1.170049 -0.011113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096878 0.000000 3 C 1.552999 2.211339 0.000000 4 H 2.211355 2.374065 1.096873 0.000000 5 C 2.306068 3.103937 2.306018 3.104075 0.000000 6 O 2.362842 3.096106 1.425816 2.039543 1.413162 7 O 1.425833 2.039606 2.362865 3.096436 1.413171 8 H 2.897641 3.861165 2.897481 3.861115 1.099684 9 H 3.162886 3.738292 3.162901 3.738572 1.096659 10 C 2.533821 3.297202 1.549124 2.173620 3.339362 11 H 3.487061 4.193095 2.178087 2.499023 3.879157 12 C 2.877906 3.875410 2.490782 3.441037 3.277701 13 H 3.888314 4.917977 3.339291 4.256699 3.809627 14 C 2.490694 3.441019 2.878019 3.875376 3.277879 15 H 3.339183 4.256605 3.888446 4.917974 3.809902 16 C 1.549118 2.173675 2.533831 3.296999 3.339628 17 H 2.178093 2.498985 3.487079 4.192892 3.879587 18 C 2.482142 2.700390 2.928715 3.314259 4.526849 19 H 2.695703 2.447900 3.300609 3.396398 4.957324 20 H 3.443750 3.687888 3.936013 4.376262 5.382229 21 C 2.928876 3.314783 2.482125 2.700132 4.526780 22 H 3.301072 3.397307 2.695835 2.447778 4.957446 23 H 3.936047 4.376727 3.443723 3.687728 5.381994 6 7 8 9 10 6 O 0.000000 7 O 2.285965 0.000000 8 H 2.073341 2.073312 0.000000 9 H 2.049728 2.049780 1.798689 0.000000 10 C 2.495419 3.484804 3.472899 4.335442 0.000000 11 H 2.772614 4.312949 3.985664 4.761386 1.093782 12 C 2.984689 3.459045 2.944701 4.349663 1.511398 13 H 3.517684 4.267494 3.238733 4.799715 2.276563 14 C 3.459629 2.984212 2.945051 4.349790 2.397886 15 H 4.268182 3.517144 3.239323 4.799918 3.434980 16 C 3.485101 2.495311 3.473408 4.335616 2.588862 17 H 4.313278 2.772636 3.986487 4.761688 3.682145 18 C 4.236160 3.793052 4.753890 5.526697 2.540713 19 H 4.657837 4.044296 5.376788 5.848437 3.289623 20 H 5.182648 4.637950 5.449973 6.415166 3.286854 21 C 3.793094 4.236133 4.753679 5.526678 1.557663 22 H 4.044320 4.658231 5.376699 5.848639 2.184886 23 H 4.638001 5.182389 5.449507 6.415004 2.178641 11 12 13 14 15 11 H 0.000000 12 C 2.179194 0.000000 13 H 2.500513 1.086786 0.000000 14 C 3.337793 1.338632 2.145285 0.000000 15 H 4.296050 2.145282 2.555699 1.086784 0.000000 16 C 3.682145 2.397884 3.434979 1.511395 2.276561 17 H 4.775006 3.337785 4.296042 2.179183 2.500501 18 C 3.504123 2.874641 3.881841 2.486002 3.330349 19 H 4.191746 3.868484 4.908361 3.440607 4.256908 20 H 4.180787 3.287504 4.150844 2.770507 3.354110 21 C 2.201767 2.485952 3.330282 2.874561 3.881743 22 H 2.532824 3.440600 4.256839 3.868514 4.908364 23 H 2.511544 2.770249 3.353828 3.287153 4.150431 16 17 18 19 20 16 C 0.000000 17 H 1.093782 0.000000 18 C 1.557656 2.201757 0.000000 19 H 2.184846 2.532869 1.097367 0.000000 20 H 2.178674 2.511481 1.093985 1.759976 0.000000 21 C 2.540713 3.504118 1.556250 2.200041 2.199419 22 H 3.289791 4.191925 2.200044 2.336368 2.926207 23 H 3.286672 4.180582 2.199410 2.926355 2.339353 21 22 23 21 C 0.000000 22 H 1.097366 0.000000 23 H 1.093984 1.759985 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 -0.441607 -0.776380 -0.762300 2 1 0 -0.350040 -1.186718 -1.775405 3 6 0 -0.441635 0.776619 -0.762024 4 1 0 -0.349748 1.187347 -1.774936 5 6 0 -2.342154 -0.000028 0.288008 6 8 0 -1.730431 1.142981 -0.274441 7 8 0 -1.730205 -1.142984 -0.274330 8 1 0 -2.229343 0.000004 1.381890 9 1 0 -3.405908 -0.000106 0.021384 10 6 0 0.730853 1.294407 0.108004 11 1 0 0.711802 2.387468 0.142858 12 6 0 0.636684 0.668881 1.480656 13 1 0 0.574897 1.277148 2.379153 14 6 0 0.636852 -0.669750 1.480268 15 1 0 0.575199 -1.278550 2.378412 16 6 0 0.731102 -1.294455 0.107251 17 1 0 0.712273 -2.387539 0.141481 18 6 0 2.033351 -0.777828 -0.573587 19 1 0 2.091334 -1.167491 -1.597801 20 1 0 2.901511 -1.169552 -0.035392 21 6 0 2.033281 0.778422 -0.572993 22 1 0 2.091476 1.168877 -1.596893 23 1 0 2.901270 1.169801 -0.034273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401051 1.1612089 1.0588894 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121715957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000676 0.000010 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700965 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249823 -0.000268809 -0.000241885 2 1 -0.000012753 -0.000034761 -0.000066257 3 6 -0.000245488 0.000266621 -0.000246656 4 1 -0.000014142 0.000032369 -0.000068444 5 6 -0.000251058 -0.000000614 0.000265014 6 8 0.000525529 0.000192459 0.000165877 7 8 0.000522949 -0.000189574 0.000154909 8 1 0.000110522 0.000001107 0.000057049 9 1 0.000059596 -0.000001581 -0.000268694 10 6 0.000092645 0.000003518 0.000340940 11 1 0.000005324 0.000090467 -0.000028833 12 6 -0.000131045 0.000142003 -0.000073637 13 1 0.000002883 -0.000024620 -0.000076541 14 6 -0.000129370 -0.000140872 -0.000072708 15 1 0.000002982 0.000024386 -0.000076373 16 6 0.000092997 -0.000002920 0.000341354 17 1 0.000004244 -0.000090411 -0.000029669 18 6 -0.000249106 0.000137574 -0.000059395 19 1 0.000038613 -0.000046574 -0.000024158 20 1 0.000017658 -0.000070487 0.000045234 21 6 -0.000249506 -0.000137258 -0.000056535 22 1 0.000037187 0.000047266 -0.000024024 23 1 0.000019158 0.000070711 0.000043433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525529 RMS 0.000163883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384415 RMS 0.000087821 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2566D-01 Trust test= 9.92D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04832 0.04886 Eigenvalues --- 0.04944 0.05006 0.05550 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08222 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10212 Eigenvalues --- 0.11744 0.12147 0.12400 0.15069 0.16000 Eigenvalues --- 0.16865 0.18519 0.21738 0.23574 0.24229 Eigenvalues --- 0.25351 0.25541 0.27286 0.28063 0.28759 Eigenvalues --- 0.29817 0.32496 0.32904 0.33027 0.33093 Eigenvalues --- 0.33193 0.33195 0.33348 0.33380 0.33762 Eigenvalues --- 0.33930 0.34903 0.35905 0.36218 0.36247 Eigenvalues --- 0.37198 0.39072 0.51358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98183762D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98600 0.03340 -0.01940 Iteration 1 RMS(Cart)= 0.00126180 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R2 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R3 2.69443 -0.00038 -0.00026 -0.00112 -0.00138 2.69305 R4 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92760 R5 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R6 2.69440 -0.00038 -0.00026 -0.00111 -0.00137 2.69303 R7 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R8 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67064 R9 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67066 R10 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R11 2.07238 0.00001 0.00006 0.00024 0.00030 2.07269 R12 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R13 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R14 2.94356 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R15 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R16 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R17 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R18 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R19 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R20 2.94354 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R21 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07385 R22 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R23 2.94089 0.00007 0.00011 -0.00034 -0.00023 2.94065 R24 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R25 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 A1 1.95440 -0.00002 -0.00013 0.00062 0.00049 1.95489 A2 1.87062 0.00008 0.00029 0.00065 0.00094 1.87156 A3 1.90725 0.00009 -0.00013 0.00091 0.00078 1.90803 A4 1.83075 0.00008 -0.00003 0.00006 0.00002 1.83078 A5 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A6 1.98894 -0.00023 -0.00004 -0.00202 -0.00206 1.98688 A7 1.95442 -0.00002 -0.00012 0.00061 0.00048 1.95491 A8 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A9 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A10 1.87056 0.00008 0.00029 0.00067 0.00096 1.87152 A11 1.90718 0.00009 -0.00013 0.00094 0.00080 1.90798 A12 1.98908 -0.00024 -0.00004 -0.00207 -0.00211 1.98697 A13 1.88425 0.00009 0.00009 0.00052 0.00061 1.88486 A14 1.92995 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A15 1.89988 -0.00009 0.00014 -0.00085 -0.00070 1.89918 A16 1.92989 -0.00005 0.00010 -0.00013 -0.00003 1.92986 A17 1.89994 -0.00009 0.00014 -0.00087 -0.00073 1.89922 A18 1.91915 0.00019 -0.00055 0.00142 0.00087 1.92001 A19 1.89605 -0.00012 -0.00002 0.00094 0.00091 1.89697 A20 1.89609 -0.00012 -0.00003 0.00093 0.00090 1.89699 A21 1.91637 0.00002 0.00004 -0.00010 -0.00005 1.91632 A22 1.90136 -0.00006 -0.00003 -0.00084 -0.00087 1.90049 A23 1.85104 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A24 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A25 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A26 1.88815 0.00005 0.00005 0.00072 0.00077 1.88892 A27 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A28 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A29 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A30 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A31 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A32 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A33 1.90127 -0.00006 -0.00003 -0.00081 -0.00084 1.90043 A34 1.91639 0.00001 0.00004 -0.00011 -0.00006 1.91632 A35 1.85107 -0.00005 -0.00014 -0.00007 -0.00021 1.85087 A36 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A37 1.88822 0.00005 0.00005 0.00069 0.00074 1.88896 A38 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A39 1.91172 0.00000 -0.00008 0.00024 0.00016 1.91188 A40 1.90674 -0.00006 -0.00009 -0.00032 -0.00041 1.90634 A41 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A42 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A43 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A44 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93678 A45 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A46 1.91177 0.00000 -0.00008 0.00022 0.00014 1.91191 A47 1.90669 -0.00006 -0.00009 -0.00030 -0.00039 1.90630 A48 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A49 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93677 A50 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 D1 -0.00033 0.00000 0.00000 0.00012 0.00012 -0.00021 D2 2.02257 0.00013 0.00026 0.00125 0.00151 2.02408 D3 -2.11899 -0.00010 0.00022 -0.00131 -0.00109 -2.12008 D4 -2.02330 -0.00013 -0.00026 -0.00098 -0.00124 -2.02455 D5 -0.00040 0.00000 0.00000 0.00014 0.00014 -0.00026 D6 2.14122 -0.00023 -0.00004 -0.00241 -0.00245 2.13877 D7 2.11841 0.00010 -0.00022 0.00152 0.00130 2.11972 D8 -2.14187 0.00023 0.00004 0.00264 0.00269 -2.13918 D9 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00015 D10 -2.31294 -0.00002 0.00000 0.00212 0.00212 -2.31082 D11 -0.23283 0.00004 -0.00002 0.00317 0.00315 -0.22968 D12 1.85784 -0.00004 -0.00001 0.00179 0.00178 1.85962 D13 3.09218 0.00004 -0.00027 0.00162 0.00136 3.09353 D14 -1.03245 0.00003 -0.00018 0.00136 0.00118 -1.03127 D15 1.06342 0.00004 -0.00024 0.00125 0.00101 1.06443 D16 0.94525 0.00001 -0.00005 0.00042 0.00036 0.94561 D17 3.10380 0.00000 0.00003 0.00016 0.00019 3.10399 D18 -1.08351 0.00001 -0.00003 0.00004 0.00002 -1.08349 D19 -1.09914 0.00005 -0.00002 0.00177 0.00175 -1.09739 D20 1.05942 0.00004 0.00007 0.00151 0.00157 1.06099 D21 -3.12790 0.00005 0.00001 0.00139 0.00140 -3.12650 D22 0.23348 -0.00004 0.00002 -0.00340 -0.00338 0.23010 D23 2.31360 0.00001 0.00000 -0.00235 -0.00236 2.31124 D24 -1.85724 0.00004 0.00001 -0.00200 -0.00200 -1.85924 D25 -3.10352 0.00000 -0.00004 -0.00026 -0.00030 -3.10382 D26 -0.94489 -0.00001 0.00005 -0.00054 -0.00049 -0.94539 D27 1.08382 -0.00001 0.00002 -0.00015 -0.00013 1.08369 D28 1.03277 -0.00003 0.00018 -0.00148 -0.00130 1.03146 D29 -3.09180 -0.00004 0.00026 -0.00176 -0.00150 -3.09330 D30 -1.06308 -0.00004 0.00024 -0.00137 -0.00114 -1.06422 D31 -1.05907 -0.00004 -0.00007 -0.00164 -0.00171 -1.06077 D32 1.09956 -0.00005 0.00002 -0.00192 -0.00190 1.09765 D33 3.12827 -0.00005 -0.00001 -0.00153 -0.00154 3.12673 D34 -0.38960 0.00005 -0.00007 0.00559 0.00552 -0.38408 D35 1.72372 0.00001 0.00017 0.00568 0.00584 1.72956 D36 -2.44942 0.00016 -0.00036 0.00680 0.00643 -2.44298 D37 0.38933 -0.00005 0.00007 -0.00549 -0.00542 0.38391 D38 -1.72402 -0.00001 -0.00016 -0.00557 -0.00573 -1.72976 D39 2.44910 -0.00016 0.00037 -0.00668 -0.00632 2.44278 D40 -2.14607 0.00000 -0.00006 0.00079 0.00073 -2.14534 D41 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D42 -0.01630 -0.00002 0.00001 0.00026 0.00026 -0.01603 D43 3.12525 0.00002 0.00001 0.00026 0.00027 3.12552 D44 2.13232 0.00006 0.00009 0.00092 0.00101 2.13332 D45 -1.00932 0.00010 0.00009 0.00092 0.00101 -1.00830 D46 -1.08154 -0.00002 -0.00001 -0.00024 -0.00025 -1.08178 D47 1.04130 0.00004 -0.00005 0.00030 0.00025 1.04154 D48 3.07877 0.00000 -0.00003 -0.00006 -0.00009 3.07868 D49 3.12031 -0.00002 0.00003 -0.00008 -0.00005 3.12026 D50 -1.04004 0.00004 -0.00002 0.00046 0.00044 -1.03959 D51 0.99744 0.00000 0.00001 0.00010 0.00011 0.99754 D52 0.95607 -0.00009 -0.00009 -0.00090 -0.00099 0.95509 D53 3.07891 -0.00003 -0.00013 -0.00036 -0.00049 3.07841 D54 -1.16681 -0.00008 -0.00011 -0.00072 -0.00083 -1.16764 D55 -3.14153 -0.00004 0.00000 -0.00001 -0.00002 -3.14155 D56 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 3.14149 0.00004 0.00000 0.00003 0.00003 3.14153 D59 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D60 -3.12520 -0.00001 -0.00001 -0.00028 -0.00029 -3.12549 D61 1.00934 -0.00010 -0.00009 -0.00093 -0.00103 1.00831 D62 2.14599 0.00000 0.00007 -0.00076 -0.00070 2.14530 D63 0.01628 0.00002 -0.00001 -0.00024 -0.00025 0.01603 D64 -2.13237 -0.00006 -0.00009 -0.00090 -0.00098 -2.13335 D65 -1.04106 -0.00004 0.00005 -0.00039 -0.00034 -1.04141 D66 -3.07852 0.00000 0.00003 -0.00004 -0.00001 -3.07853 D67 1.08174 0.00002 0.00001 0.00016 0.00017 1.08190 D68 -3.07861 0.00003 0.00013 0.00024 0.00038 -3.07824 D69 1.16712 0.00008 0.00011 0.00060 0.00071 1.16782 D70 -0.95581 0.00009 0.00009 0.00080 0.00088 -0.95493 D71 1.04030 -0.00004 0.00002 -0.00057 -0.00055 1.03975 D72 -0.99715 0.00000 -0.00001 -0.00021 -0.00022 -0.99737 D73 -3.12008 0.00002 -0.00003 -0.00002 -0.00004 -3.12013 D74 -0.00018 0.00000 0.00000 0.00007 0.00007 -0.00011 D75 -2.10943 -0.00004 0.00009 -0.00048 -0.00039 -2.10982 D76 2.10441 -0.00005 -0.00007 -0.00022 -0.00028 2.10413 D77 2.10900 0.00004 -0.00008 0.00065 0.00056 2.10956 D78 -0.00024 0.00000 0.00000 0.00010 0.00010 -0.00014 D79 -2.06959 -0.00001 -0.00015 0.00036 0.00020 -2.06938 D80 -2.10485 0.00005 0.00007 0.00039 0.00046 -2.10439 D81 2.06909 0.00001 0.00015 -0.00016 0.00000 2.06908 D82 -0.00026 0.00000 0.00000 0.00010 0.00010 -0.00016 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.006020 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-5.026308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434817 -0.776514 -0.762387 2 1 0 -0.337698 -1.186956 -1.775137 3 6 0 -0.434981 0.777426 -0.761407 4 1 0 -0.337736 1.189182 -1.773608 5 6 0 -2.341789 -0.000353 0.276822 6 8 0 -1.725053 1.143310 -0.278991 7 8 0 -1.724695 -1.143292 -0.280101 8 1 0 -2.239584 -0.000892 1.372018 9 1 0 -3.402818 -0.000358 -0.001082 10 6 0 0.731900 1.294685 0.116617 11 1 0 0.712817 2.387911 0.151681 12 6 0 0.627259 0.668424 1.487795 13 1 0 0.558548 1.275848 2.386193 14 6 0 0.627488 -0.670346 1.486857 15 1 0 0.558974 -1.279049 2.384402 16 6 0 0.732299 -1.294650 0.114800 17 1 0 0.713554 -2.387928 0.148338 18 6 0 2.038613 -0.777375 -0.557364 19 1 0 2.103688 -1.166883 -1.581280 20 1 0 2.903244 -1.169226 -0.013351 21 6 0 2.038421 0.778752 -0.556187 22 1 0 2.103547 1.169828 -1.579500 23 1 0 2.902873 1.169987 -0.011446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097067 0.000000 3 C 1.553940 2.212670 0.000000 4 H 2.212680 2.376139 1.097064 0.000000 5 C 2.306279 3.104020 2.306247 3.104107 0.000000 6 O 2.363071 3.097313 1.425091 2.039763 1.413243 7 O 1.425100 2.039803 2.363086 3.097523 1.413251 8 H 2.900769 3.863742 2.900668 3.863711 1.099955 9 H 3.160859 3.735003 3.160870 3.735181 1.096820 10 C 2.534511 3.298684 1.549224 2.174443 3.339214 11 H 3.488004 4.194745 2.178263 2.499470 3.879443 12 C 2.877356 3.875604 2.489809 3.440808 3.275510 13 H 3.887483 4.917858 3.338100 4.256146 3.806584 14 C 2.489752 3.440795 2.877425 3.875582 3.275619 15 H 3.338031 4.256086 3.887564 4.917856 3.806755 16 C 1.549220 2.174478 2.534517 3.298557 3.339382 17 H 2.178264 2.499444 3.488013 4.194616 3.879709 18 C 2.481913 2.701404 2.928771 3.315664 4.526317 19 H 2.695734 2.449153 3.301116 3.398321 4.957379 20 H 3.443535 3.688890 3.936088 4.377733 5.381527 21 C 2.928870 3.315990 2.481901 2.701238 4.526272 22 H 3.301396 3.398880 2.695808 2.449065 4.957446 23 H 3.936109 4.378023 3.443517 3.688784 5.381382 6 7 8 9 10 6 O 0.000000 7 O 2.286602 0.000000 8 H 2.073589 2.073569 0.000000 9 H 2.049416 2.049450 1.799588 0.000000 10 C 2.493199 3.483673 3.476244 4.334384 0.000000 11 H 2.770870 4.312458 3.989019 4.760842 1.093954 12 C 2.980004 3.455353 2.946214 4.348051 1.511054 13 H 3.512208 4.263163 3.238542 4.797937 2.276265 14 C 3.455722 2.979695 2.946431 4.348127 2.397876 15 H 4.263597 3.511859 3.238909 4.798060 3.434656 16 C 3.483862 2.493126 3.476564 4.334491 2.589335 17 H 4.312662 2.770873 3.989531 4.761022 3.682796 18 C 4.234584 3.791208 4.756932 5.524706 2.540704 19 H 4.657489 4.043531 5.380104 5.846317 3.289981 20 H 5.180687 4.635693 5.452791 6.413488 3.286713 21 C 3.791236 4.234562 4.756800 5.524693 1.557513 22 H 4.043539 4.657725 5.380041 5.846435 2.184907 23 H 4.635730 5.180523 5.452504 6.413389 2.178319 11 12 13 14 15 11 H 0.000000 12 C 2.179255 0.000000 13 H 2.500705 1.086647 0.000000 14 C 3.338100 1.338771 2.145047 0.000000 15 H 4.295964 2.145045 2.554897 1.086647 0.000000 16 C 3.682796 2.397876 3.434657 1.511053 2.276265 17 H 4.775840 3.338096 4.295960 2.179249 2.500698 18 C 3.504213 2.874879 3.882118 2.486276 3.330915 19 H 4.192164 3.868775 4.908689 3.440811 4.257389 20 H 4.180721 3.287933 4.151361 2.771024 3.355129 21 C 2.201748 2.486245 3.330875 2.874830 3.882058 22 H 2.532755 3.440805 4.257345 3.868791 4.908690 23 H 2.511234 2.770868 3.354958 3.287722 4.151112 16 17 18 19 20 16 C 0.000000 17 H 1.093954 0.000000 18 C 1.557508 2.201745 0.000000 19 H 2.184884 2.532786 1.097432 0.000000 20 H 2.178338 2.511200 1.094114 1.760027 0.000000 21 C 2.540703 3.504211 1.556127 2.200130 2.199365 22 H 3.290080 4.192271 2.200132 2.336712 2.926348 23 H 3.286603 4.180599 2.199361 2.926437 2.339213 21 22 23 21 C 0.000000 22 H 1.097430 0.000000 23 H 1.094114 1.760033 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 -0.440892 -0.776893 -0.763328 2 1 0 -0.349375 -1.187867 -1.776384 3 6 0 -0.440911 0.777047 -0.763152 4 1 0 -0.349192 1.188271 -1.776084 5 6 0 -2.342055 -0.000018 0.285941 6 8 0 -1.728280 1.143300 -0.273844 7 8 0 -1.728133 -1.143302 -0.273773 8 1 0 -2.233835 -0.000001 1.380559 9 1 0 -3.404595 -0.000069 0.013871 10 6 0 0.730823 1.294653 0.108181 11 1 0 0.712031 2.387898 0.142784 12 6 0 0.633661 0.669110 1.480237 13 1 0 0.569941 1.277004 2.378684 14 6 0 0.633764 -0.669661 1.479991 15 1 0 0.570128 -1.277893 2.378214 16 6 0 0.730980 -1.294683 0.107701 17 1 0 0.712321 -2.387942 0.141908 18 6 0 2.033627 -0.777876 -0.571897 19 1 0 2.093041 -1.167920 -1.595953 20 1 0 2.901199 -1.169526 -0.032440 21 6 0 2.033581 0.778251 -0.571524 22 1 0 2.093119 1.168792 -1.595382 23 1 0 2.901048 1.169687 -0.031744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400939 1.1622056 1.0594418 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9025136122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000435 0.000009 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707258 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023263 0.000052781 -0.000166272 2 1 -0.000001673 0.000041815 0.000022680 3 6 0.000025551 -0.000054073 -0.000169428 4 1 -0.000002421 -0.000043431 0.000021295 5 6 -0.000416778 -0.000001424 0.000185783 6 8 0.000128304 0.000132440 0.000150419 7 8 0.000125939 -0.000129897 0.000143453 8 1 0.000073635 0.000001031 -0.000135368 9 1 0.000082019 -0.000000947 -0.000078416 10 6 0.000077481 0.000027065 -0.000001346 11 1 -0.000004535 -0.000022740 -0.000016961 12 6 -0.000024679 -0.000096692 0.000004439 13 1 -0.000011907 0.000044841 -0.000011903 14 6 -0.000022960 0.000096999 0.000005432 15 1 -0.000011840 -0.000045041 -0.000011972 16 6 0.000077190 -0.000026067 -0.000000962 17 1 -0.000004817 0.000022646 -0.000017202 18 6 -0.000059194 0.000034079 0.000039526 19 1 0.000010474 -0.000025364 0.000014273 20 1 -0.000007088 -0.000023078 -0.000015912 21 6 -0.000059264 -0.000033750 0.000041577 22 1 0.000009724 0.000025756 0.000013964 23 1 -0.000006425 0.000023053 -0.000017099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416778 RMS 0.000083271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133739 RMS 0.000032589 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.29D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4828D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00724 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05017 0.05474 0.06535 0.06674 Eigenvalues --- 0.07457 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08780 0.09215 0.10139 0.10358 Eigenvalues --- 0.11746 0.12151 0.12554 0.15295 0.16000 Eigenvalues --- 0.16852 0.18523 0.21822 0.23893 0.24226 Eigenvalues --- 0.25541 0.25940 0.27253 0.28064 0.28838 Eigenvalues --- 0.29990 0.32699 0.32904 0.33027 0.33087 Eigenvalues --- 0.33194 0.33202 0.33362 0.33380 0.33872 Eigenvalues --- 0.34491 0.35558 0.35917 0.36218 0.37125 Eigenvalues --- 0.39083 0.39416 0.52167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.39465781D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39520 -0.35516 -0.06345 0.02342 Iteration 1 RMS(Cart)= 0.00121591 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07316 -0.00004 0.00018 -0.00016 0.00003 2.07318 R2 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R3 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69277 R4 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R6 2.69303 0.00006 -0.00030 0.00004 -0.00026 2.69277 R7 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R8 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R9 2.67066 0.00013 0.00035 0.00008 0.00043 2.67109 R10 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R11 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R12 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R13 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R14 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94292 R15 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R16 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R17 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R18 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R19 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R20 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R21 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R23 2.94065 0.00001 -0.00025 0.00005 -0.00020 2.94046 R24 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R25 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 A1 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A2 1.87156 0.00002 0.00003 0.00058 0.00060 1.87216 A3 1.90803 0.00003 0.00046 0.00002 0.00048 1.90851 A4 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A5 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A6 1.98688 -0.00007 -0.00069 -0.00045 -0.00114 1.98573 A7 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A8 1.83077 0.00003 0.00003 0.00016 0.00019 1.83095 A9 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A10 1.87152 0.00003 0.00003 0.00059 0.00063 1.87215 A11 1.90798 0.00003 0.00047 0.00004 0.00051 1.90849 A12 1.98697 -0.00007 -0.00071 -0.00048 -0.00120 1.98578 A13 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A14 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A15 1.89918 0.00002 -0.00041 0.00049 0.00008 1.89926 A16 1.92986 -0.00004 -0.00012 -0.00060 -0.00071 1.92915 A17 1.89922 0.00002 -0.00042 0.00047 0.00006 1.89928 A18 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 A19 1.89697 0.00001 0.00049 0.00060 0.00108 1.89805 A20 1.89699 0.00001 0.00049 0.00059 0.00107 1.89805 A21 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A22 1.90049 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A23 1.85085 0.00002 0.00011 0.00017 0.00028 1.85112 A24 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A25 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A26 1.88892 0.00001 0.00023 0.00015 0.00039 1.88931 A27 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A30 2.16467 0.00005 0.00002 0.00015 0.00017 2.16484 A31 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A32 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A33 1.90043 -0.00003 -0.00029 -0.00030 -0.00059 1.89983 A34 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A35 1.85087 0.00002 0.00010 0.00016 0.00027 1.85113 A36 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A37 1.88896 0.00001 0.00022 0.00014 0.00036 1.88932 A38 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A39 1.91188 -0.00001 0.00016 -0.00025 -0.00009 1.91179 A40 1.90634 -0.00001 -0.00001 -0.00009 -0.00010 1.90624 A41 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A44 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A45 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A46 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A47 1.90630 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A48 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A49 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A50 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 D1 -0.00021 0.00000 0.00005 0.00007 0.00012 -0.00009 D2 2.02408 0.00004 0.00026 0.00067 0.00093 2.02501 D3 -2.12008 -0.00002 -0.00065 0.00023 -0.00042 -2.12050 D4 -2.02455 -0.00004 -0.00015 -0.00052 -0.00067 -2.02522 D5 -0.00026 0.00000 0.00006 0.00008 0.00014 -0.00011 D6 2.13877 -0.00006 -0.00085 -0.00036 -0.00121 2.13756 D7 2.11972 0.00002 0.00074 -0.00011 0.00063 2.12034 D8 -2.13918 0.00006 0.00095 0.00049 0.00144 -2.13774 D9 -0.00015 0.00000 0.00004 0.00005 0.00009 -0.00007 D10 -2.31082 0.00003 0.00106 0.00212 0.00319 -2.30764 D11 -0.22968 0.00003 0.00145 0.00204 0.00349 -0.22620 D12 1.85962 0.00002 0.00089 0.00198 0.00287 1.86250 D13 3.09353 0.00001 0.00080 -0.00023 0.00058 3.09411 D14 -1.03127 0.00000 0.00063 -0.00033 0.00030 -1.03097 D15 1.06443 0.00000 0.00063 -0.00033 0.00030 1.06473 D16 0.94561 0.00002 0.00021 0.00019 0.00040 0.94601 D17 3.10399 0.00001 0.00003 0.00009 0.00012 3.10412 D18 -1.08349 0.00001 0.00004 0.00009 0.00013 -1.08337 D19 -1.09739 0.00002 0.00071 0.00023 0.00094 -1.09645 D20 1.06099 0.00000 0.00053 0.00012 0.00066 1.06165 D21 -3.12650 0.00001 0.00054 0.00013 0.00067 -3.12583 D22 0.23010 -0.00003 -0.00154 -0.00218 -0.00372 0.22638 D23 2.31124 -0.00003 -0.00116 -0.00226 -0.00342 2.30782 D24 -1.85924 -0.00002 -0.00098 -0.00210 -0.00309 -1.86233 D25 -3.10382 -0.00001 -0.00008 -0.00015 -0.00022 -3.10404 D26 -0.94539 -0.00002 -0.00026 -0.00027 -0.00053 -0.94591 D27 1.08369 -0.00001 -0.00008 -0.00016 -0.00024 1.08345 D28 1.03146 0.00000 -0.00067 0.00027 -0.00041 1.03105 D29 -3.09330 -0.00001 -0.00086 0.00015 -0.00071 -3.09401 D30 -1.06422 0.00000 -0.00068 0.00026 -0.00042 -1.06464 D31 -1.06077 0.00000 -0.00059 -0.00020 -0.00078 -1.06156 D32 1.09765 -0.00002 -0.00077 -0.00032 -0.00109 1.09657 D33 3.12673 -0.00001 -0.00059 -0.00020 -0.00080 3.12593 D34 -0.38408 0.00007 0.00258 0.00366 0.00623 -0.37785 D35 1.72956 -0.00003 0.00243 0.00262 0.00504 1.73460 D36 -2.44298 0.00007 0.00323 0.00277 0.00600 -2.43699 D37 0.38391 -0.00007 -0.00254 -0.00360 -0.00613 0.37778 D38 -1.72976 0.00003 -0.00239 -0.00255 -0.00493 -1.73469 D39 2.44278 -0.00007 -0.00318 -0.00270 -0.00589 2.43690 D40 -2.14534 0.00002 0.00041 0.00075 0.00116 -2.14418 D41 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D42 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01543 D43 3.12552 0.00000 0.00011 -0.00011 0.00000 3.12553 D44 2.13332 0.00000 0.00032 0.00064 0.00096 2.13428 D45 -1.00830 0.00001 0.00029 0.00007 0.00036 -1.00795 D46 -1.08178 0.00001 -0.00010 0.00016 0.00005 -1.08173 D47 1.04154 0.00002 0.00012 0.00019 0.00031 1.04186 D48 3.07868 0.00000 0.00001 -0.00014 -0.00013 3.07855 D49 3.12026 0.00001 -0.00007 0.00021 0.00014 3.12041 D50 -1.03959 0.00002 0.00015 0.00025 0.00040 -1.03919 D51 0.99754 -0.00001 0.00004 -0.00008 -0.00004 0.99750 D52 0.95509 -0.00001 -0.00028 -0.00006 -0.00034 0.95475 D53 3.07841 0.00000 -0.00006 -0.00002 -0.00008 3.07833 D54 -1.16764 -0.00002 -0.00018 -0.00035 -0.00053 -1.16816 D55 -3.14155 0.00000 0.00003 0.00058 0.00061 -3.14093 D56 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D57 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D58 3.14153 0.00000 -0.00002 -0.00058 -0.00060 3.14093 D59 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D60 -3.12549 0.00000 -0.00011 0.00010 -0.00002 -3.12551 D61 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D62 2.14530 -0.00002 -0.00040 -0.00074 -0.00114 2.14416 D63 0.01603 0.00000 -0.00013 -0.00046 -0.00060 0.01543 D64 -2.13335 0.00000 -0.00031 -0.00062 -0.00094 -2.13429 D65 -1.04141 -0.00002 -0.00016 -0.00024 -0.00040 -1.04181 D66 -3.07853 0.00000 -0.00005 0.00009 0.00004 -3.07849 D67 1.08190 -0.00001 0.00007 -0.00019 -0.00013 1.08177 D68 -3.07824 0.00000 0.00001 -0.00004 -0.00003 -3.07826 D69 1.16782 0.00002 0.00012 0.00029 0.00041 1.16823 D70 -0.95493 0.00001 0.00024 0.00000 0.00024 -0.95469 D71 1.03975 -0.00002 -0.00020 -0.00030 -0.00050 1.03925 D72 -0.99737 0.00001 -0.00009 0.00003 -0.00006 -0.99743 D73 -3.12013 -0.00001 0.00003 -0.00026 -0.00023 -3.12035 D74 -0.00011 0.00000 0.00003 0.00004 0.00007 -0.00004 D75 -2.10982 0.00000 -0.00025 0.00026 0.00001 -2.10981 D76 2.10413 0.00000 0.00000 0.00012 0.00011 2.10424 D77 2.10956 0.00000 0.00032 -0.00017 0.00014 2.10971 D78 -0.00014 0.00000 0.00004 0.00005 0.00009 -0.00006 D79 -2.06938 0.00000 0.00028 -0.00009 0.00019 -2.06919 D80 -2.10439 0.00000 0.00008 -0.00003 0.00005 -2.10434 D81 2.06908 0.00000 -0.00020 0.00019 -0.00001 2.06908 D82 -0.00016 0.00000 0.00004 0.00005 0.00010 -0.00006 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-1.512890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434696 -0.776538 -0.761906 2 1 0 -0.338620 -1.186878 -1.774812 3 6 0 -0.434871 0.777507 -0.760873 4 1 0 -0.338796 1.189222 -1.773220 5 6 0 -2.342946 -0.000400 0.277080 6 8 0 -1.723804 1.143584 -0.275978 7 8 0 -1.723493 -1.143557 -0.277352 8 1 0 -2.243972 -0.001056 1.372443 9 1 0 -3.402830 -0.000364 -0.005099 10 6 0 0.732652 1.294674 0.116532 11 1 0 0.713608 2.387939 0.151382 12 6 0 0.627627 0.668463 1.487589 13 1 0 0.558143 1.276030 2.385799 14 6 0 0.627817 -0.670335 1.486659 15 1 0 0.558501 -1.279169 2.384024 16 6 0 0.733000 -1.294612 0.114732 17 1 0 0.714247 -2.387929 0.148065 18 6 0 2.038982 -0.777339 -0.557644 19 1 0 2.103906 -1.167137 -1.581477 20 1 0 2.903724 -1.169342 -0.013832 21 6 0 2.038792 0.778684 -0.556529 22 1 0 2.103677 1.169967 -1.579797 23 1 0 2.903406 1.170117 -0.012104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097082 0.000000 3 C 1.554045 2.212723 0.000000 4 H 2.212728 2.376101 1.097080 0.000000 5 C 2.307228 3.104080 2.307214 3.104117 0.000000 6 O 2.363217 3.097788 1.424951 2.040114 1.413474 7 O 1.424954 2.040132 2.363224 3.097881 1.413479 8 H 2.903497 3.865456 2.903454 3.865443 1.099826 9 H 3.159909 3.732169 3.159914 3.732247 1.096804 10 C 2.534614 3.298925 1.549326 2.174921 3.341002 11 H 3.488066 4.194845 2.178234 2.499714 3.881041 12 C 2.876940 3.875459 2.489252 3.440645 3.276738 13 H 3.886748 4.917396 3.337087 4.255523 3.806874 14 C 2.489228 3.440641 2.876970 3.875449 3.276786 15 H 3.337058 4.255498 3.886783 4.917395 3.806949 16 C 1.549325 2.174937 2.534617 3.298870 3.341075 17 H 2.178233 2.499701 3.488069 4.194788 3.881155 18 C 2.482097 2.702261 2.928959 3.316447 4.527880 19 H 2.696064 2.450245 3.301578 3.399410 4.958830 20 H 3.443684 3.689736 3.936307 4.378608 5.383178 21 C 2.928999 3.316585 2.482089 2.702185 4.527858 22 H 3.301691 3.399641 2.696087 2.450196 4.958851 23 H 3.936317 4.378733 3.443675 3.689685 5.383117 6 7 8 9 10 6 O 0.000000 7 O 2.287141 0.000000 8 H 2.073178 2.073169 0.000000 9 H 2.049663 2.049679 1.800160 0.000000 10 C 2.492202 3.483211 3.480879 4.335219 0.000000 11 H 2.769843 4.312161 3.993190 4.761674 1.093986 12 C 2.977438 3.453433 2.950863 4.349716 1.510949 13 H 3.508545 4.260592 3.241865 4.799467 2.276044 14 C 3.453594 2.977303 2.950957 4.349749 2.397811 15 H 4.260782 3.508391 3.242024 4.799520 3.434606 16 C 3.483294 2.492169 3.481018 4.335266 2.589286 17 H 4.312249 2.769841 3.993409 4.761749 3.682784 18 C 4.234129 3.790633 4.761465 5.524701 2.540522 19 H 4.657803 4.043548 5.384183 5.845551 3.289998 20 H 5.179997 4.634787 5.457602 6.413986 3.286628 21 C 3.790645 4.234116 4.761407 5.524694 1.557324 22 H 4.043545 4.657895 5.384150 5.845594 2.184673 23 H 4.634804 5.179927 5.457483 6.413945 2.178127 11 12 13 14 15 11 H 0.000000 12 C 2.179321 0.000000 13 H 2.500626 1.086623 0.000000 14 C 3.338168 1.338798 2.145144 0.000000 15 H 4.296094 2.145144 2.555200 1.086622 0.000000 16 C 3.682784 2.397812 3.434607 1.510950 2.276044 17 H 4.775869 3.338166 4.296093 2.179319 2.500624 18 C 3.504044 2.874934 3.882405 2.486365 3.331226 19 H 4.192171 3.868849 4.908944 3.440801 4.257468 20 H 4.180688 3.288223 4.152087 2.771324 3.355868 21 C 2.201579 2.486353 3.331211 2.874913 3.882380 22 H 2.532337 3.440798 4.257450 3.868854 4.908942 23 H 2.510983 2.771264 3.355803 3.288139 4.151989 16 17 18 19 20 16 C 0.000000 17 H 1.093986 0.000000 18 C 1.557321 2.201579 0.000000 19 H 2.184664 2.532351 1.097448 0.000000 20 H 2.178133 2.510971 1.094155 1.759893 0.000000 21 C 2.540520 3.504042 1.556024 2.200222 2.199417 22 H 3.290035 4.192213 2.200224 2.337104 2.926549 23 H 3.286585 4.180641 2.199415 2.926583 2.339460 21 22 23 21 C 0.000000 22 H 1.097447 0.000000 23 H 1.094155 1.759895 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 -0.440512 -0.776988 -0.763614 2 1 0 -0.349251 -1.187960 -1.776709 3 6 0 -0.440520 0.777057 -0.763535 4 1 0 -0.349172 1.188141 -1.776575 5 6 0 -2.343766 -0.000008 0.283872 6 8 0 -1.727117 1.143570 -0.272798 7 8 0 -1.727051 -1.143572 -0.272769 8 1 0 -2.239633 -0.000003 1.378758 9 1 0 -3.404968 -0.000032 0.006689 10 6 0 0.731177 1.294637 0.108044 11 1 0 0.712411 2.387925 0.142312 12 6 0 0.632546 0.669278 1.479965 13 1 0 0.567357 1.277404 2.378119 14 6 0 0.632591 -0.669520 1.479856 15 1 0 0.567440 -1.277795 2.377911 16 6 0 0.731246 -1.294649 0.107832 17 1 0 0.712536 -2.387944 0.141925 18 6 0 2.034101 -0.777930 -0.571005 19 1 0 2.094160 -1.168362 -1.594894 20 1 0 2.901353 -1.169692 -0.031033 21 6 0 2.034078 0.778094 -0.570845 22 1 0 2.094183 1.168742 -1.594648 23 1 0 2.901288 1.169768 -0.030739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404774 1.1623268 1.0593458 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9087405256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000234 0.000008 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044868 0.000167147 -0.000032052 2 1 0.000001721 0.000024336 0.000026151 3 6 0.000045318 -0.000167780 -0.000033704 4 1 0.000001414 -0.000025045 0.000025549 5 6 0.000026376 -0.000001265 -0.000003107 6 8 -0.000064640 0.000093598 0.000072503 7 8 -0.000066074 -0.000091901 0.000069585 8 1 -0.000027067 0.000000547 -0.000056447 9 1 0.000044552 -0.000000371 -0.000008030 10 6 0.000011576 0.000041330 -0.000101416 11 1 -0.000003131 -0.000043241 0.000003976 12 6 -0.000014882 -0.000121962 0.000036509 13 1 -0.000004112 0.000033805 0.000013974 14 6 -0.000014268 0.000121783 0.000036794 15 1 -0.000004094 -0.000033867 0.000013931 16 6 0.000010985 -0.000040645 -0.000101070 17 1 -0.000003055 0.000043142 0.000004011 18 6 0.000019002 -0.000026599 0.000027730 19 1 0.000003224 0.000002622 0.000007422 20 1 -0.000014929 0.000007330 -0.000018926 21 6 0.000019011 0.000026959 0.000028759 22 1 0.000002970 -0.000002556 0.000007206 23 1 -0.000014766 -0.000007368 -0.000019347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167780 RMS 0.000050506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110944 RMS 0.000021278 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1438D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03159 0.03709 Eigenvalues --- 0.04255 0.04474 0.04638 0.04841 0.04894 Eigenvalues --- 0.04943 0.05014 0.05516 0.06535 0.06881 Eigenvalues --- 0.07492 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08792 0.09272 0.10145 0.10589 Eigenvalues --- 0.11747 0.12150 0.12701 0.15067 0.16000 Eigenvalues --- 0.16846 0.18526 0.21788 0.24087 0.24225 Eigenvalues --- 0.25541 0.25923 0.27389 0.28064 0.28676 Eigenvalues --- 0.30300 0.32833 0.32904 0.33027 0.33156 Eigenvalues --- 0.33194 0.33213 0.33380 0.33386 0.33899 Eigenvalues --- 0.34226 0.35737 0.35930 0.36218 0.37025 Eigenvalues --- 0.39095 0.39533 0.52345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56668513D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34981 -0.40258 0.03991 0.01288 -0.00002 Iteration 1 RMS(Cart)= 0.00072114 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R2 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R3 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R6 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R7 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R8 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R9 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R10 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R11 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R12 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R13 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R14 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R15 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R16 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R17 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R18 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R19 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R20 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R23 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R24 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R25 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 A1 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95471 A2 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A3 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A4 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A5 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A6 1.98573 -0.00002 -0.00033 -0.00009 -0.00042 1.98531 A7 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A8 1.83095 0.00003 0.00008 0.00019 0.00027 1.83122 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A11 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A12 1.98578 -0.00002 -0.00035 -0.00010 -0.00045 1.98533 A13 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A14 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A15 1.89926 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A16 1.92915 0.00000 -0.00025 0.00017 -0.00009 1.92907 A17 1.89928 -0.00002 0.00003 -0.00026 -0.00023 1.89905 A18 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A19 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A20 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A21 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A22 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A23 1.85112 0.00002 0.00010 0.00016 0.00026 1.85139 A24 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A25 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A26 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A27 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A30 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A31 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A32 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A33 1.89983 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A34 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A35 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A36 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A37 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A38 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A39 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91180 A40 1.90624 0.00001 -0.00004 0.00011 0.00008 1.90632 A41 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.93463 0.00000 0.00009 -0.00008 0.00000 1.93463 A44 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A46 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A47 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A48 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A49 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A50 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 D1 -0.00009 0.00000 0.00003 0.00003 0.00006 -0.00003 D2 2.02501 0.00001 0.00026 0.00007 0.00033 2.02534 D3 -2.12050 0.00000 -0.00012 0.00009 -0.00003 -2.12053 D4 -2.02522 -0.00001 -0.00018 -0.00001 -0.00019 -2.02541 D5 -0.00011 0.00000 0.00004 0.00004 0.00008 -0.00003 D6 2.13756 -0.00001 -0.00033 0.00005 -0.00028 2.13727 D7 2.12034 0.00000 0.00017 -0.00003 0.00014 2.12048 D8 -2.13774 0.00001 0.00040 0.00001 0.00041 -2.13733 D9 -0.00007 0.00000 0.00002 0.00002 0.00005 -0.00002 D10 -2.30764 0.00001 0.00088 0.00077 0.00165 -2.30598 D11 -0.22620 0.00001 0.00096 0.00077 0.00172 -0.22447 D12 1.86250 0.00002 0.00081 0.00088 0.00169 1.86419 D13 3.09411 0.00001 0.00016 0.00004 0.00020 3.09431 D14 -1.03097 -0.00001 0.00007 -0.00017 -0.00010 -1.03107 D15 1.06473 -0.00001 0.00008 -0.00005 0.00003 1.06477 D16 0.94601 0.00002 0.00012 0.00014 0.00026 0.94627 D17 3.10412 0.00000 0.00003 -0.00008 -0.00004 3.10407 D18 -1.08337 0.00000 0.00005 0.00004 0.00009 -1.08328 D19 -1.09645 0.00000 0.00024 -0.00007 0.00017 -1.09628 D20 1.06165 -0.00002 0.00015 -0.00029 -0.00013 1.06152 D21 -3.12583 -0.00002 0.00016 -0.00016 0.00000 -3.12583 D22 0.22638 -0.00001 -0.00102 -0.00083 -0.00185 0.22453 D23 2.30782 -0.00001 -0.00094 -0.00084 -0.00178 2.30604 D24 -1.86233 -0.00002 -0.00087 -0.00094 -0.00181 -1.86413 D25 -3.10404 0.00000 -0.00006 0.00005 -0.00001 -3.10405 D26 -0.94591 -0.00002 -0.00016 -0.00017 -0.00033 -0.94624 D27 1.08345 0.00000 -0.00008 -0.00007 -0.00015 1.08330 D28 1.03105 0.00001 -0.00010 0.00015 0.00004 1.03109 D29 -3.09401 -0.00001 -0.00020 -0.00008 -0.00028 -3.09428 D30 -1.06464 0.00001 -0.00012 0.00002 -0.00010 -1.06474 D31 -1.06156 0.00002 -0.00019 0.00025 0.00007 -1.06149 D32 1.09657 0.00000 -0.00028 0.00003 -0.00025 1.09632 D33 3.12593 0.00002 -0.00020 0.00013 -0.00007 3.12586 D34 -0.37785 0.00001 0.00171 0.00128 0.00300 -0.37486 D35 1.73460 0.00003 0.00128 0.00187 0.00315 1.73775 D36 -2.43699 0.00001 0.00162 0.00148 0.00310 -2.43388 D37 0.37778 0.00000 -0.00169 -0.00126 -0.00294 0.37483 D38 -1.73469 -0.00002 -0.00125 -0.00184 -0.00309 -1.73778 D39 2.43690 -0.00001 -0.00159 -0.00145 -0.00304 2.43386 D40 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D41 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D42 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D43 3.12553 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D44 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D45 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D46 -1.08173 0.00002 0.00004 0.00010 0.00014 -1.08159 D47 1.04186 0.00001 0.00012 0.00000 0.00012 1.04198 D48 3.07855 0.00001 -0.00005 0.00010 0.00006 3.07860 D49 3.12041 0.00001 0.00006 -0.00002 0.00004 3.12044 D50 -1.03919 0.00000 0.00014 -0.00012 0.00002 -1.03917 D51 0.99750 0.00000 -0.00003 -0.00002 -0.00004 0.99745 D52 0.95475 0.00001 -0.00006 0.00003 -0.00003 0.95471 D53 3.07833 0.00000 0.00001 -0.00006 -0.00005 3.07828 D54 -1.16816 0.00000 -0.00015 0.00004 -0.00011 -1.16827 D55 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D59 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D60 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D61 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D62 2.14416 -0.00001 -0.00033 -0.00013 -0.00047 2.14369 D63 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D64 -2.13429 0.00001 -0.00026 0.00002 -0.00024 -2.13454 D65 -1.04181 -0.00001 -0.00014 -0.00002 -0.00016 -1.04197 D66 -3.07849 -0.00001 0.00002 -0.00012 -0.00010 -3.07859 D67 1.08177 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D68 -3.07826 0.00000 -0.00004 0.00004 0.00000 -3.07827 D69 1.16823 0.00000 0.00012 -0.00006 0.00006 1.16829 D70 -0.95469 -0.00001 0.00004 -0.00005 -0.00001 -0.95470 D71 1.03925 0.00000 -0.00017 0.00010 -0.00007 1.03919 D72 -0.99743 0.00000 0.00000 0.00000 -0.00001 -0.99744 D73 -3.12035 -0.00001 -0.00008 0.00001 -0.00008 -3.12043 D74 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D75 -2.10981 0.00001 0.00002 0.00003 0.00005 -2.10976 D76 2.10424 0.00001 0.00004 0.00011 0.00014 2.10438 D77 2.10971 -0.00001 0.00002 0.00001 0.00003 2.10974 D78 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00001 D79 -2.06919 0.00000 0.00004 0.00010 0.00014 -2.06905 D80 -2.10434 -0.00001 0.00001 -0.00007 -0.00006 -2.10441 D81 2.06908 0.00000 0.00001 -0.00006 -0.00005 2.06903 D82 -0.00006 0.00000 0.00003 0.00002 0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005550 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.131653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434699 -0.776404 -0.761466 2 1 0 -0.339109 -1.186602 -1.774448 3 6 0 -0.434882 0.777403 -0.760406 4 1 0 -0.339360 1.189007 -1.772824 5 6 0 -2.343478 -0.000426 0.277026 6 8 0 -1.723345 1.143841 -0.274483 7 8 0 -1.723059 -1.143810 -0.275998 8 1 0 -2.246909 -0.001144 1.372521 9 1 0 -3.402663 -0.000367 -0.007589 10 6 0 0.733020 1.294593 0.116466 11 1 0 0.713924 2.387815 0.151283 12 6 0 0.627946 0.668451 1.487630 13 1 0 0.558260 1.276211 2.385728 14 6 0 0.628114 -0.670297 1.486705 15 1 0 0.558580 -1.279315 2.383961 16 6 0 0.733341 -1.294517 0.114676 17 1 0 0.714514 -2.387791 0.147984 18 6 0 2.039222 -0.777325 -0.557837 19 1 0 2.104031 -1.167144 -1.581670 20 1 0 2.904050 -1.169346 -0.014212 21 6 0 2.039034 0.778653 -0.556753 22 1 0 2.103761 1.169915 -1.580041 23 1 0 2.903759 1.170127 -0.012570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097057 0.000000 3 C 1.553807 2.212412 0.000000 4 H 2.212414 2.375609 1.097056 0.000000 5 C 2.307388 3.103716 2.307384 3.103727 0.000000 6 O 2.363282 3.097898 1.424969 2.040216 1.413532 7 O 1.424969 2.040222 2.363284 3.097926 1.413535 8 H 2.905001 3.866320 2.904988 3.866316 1.099744 9 H 3.159014 3.730189 3.159016 3.730213 1.096758 10 C 2.534435 3.298689 1.549318 2.174986 3.341810 11 H 3.487797 4.194494 2.178155 2.499748 3.881650 12 C 2.876674 3.875251 2.489004 3.440526 3.277547 13 H 3.886390 4.917091 3.336660 4.255218 3.807428 14 C 2.488996 3.440525 2.876683 3.875248 3.277561 15 H 3.336651 4.255210 3.886400 4.917091 3.807450 16 C 1.549318 2.174991 2.534436 3.298672 3.341833 17 H 2.178155 2.499744 3.487798 4.194477 3.881685 18 C 2.482288 2.702612 2.929062 3.316672 4.528645 19 H 2.696399 2.450811 3.301789 3.399727 4.959467 20 H 3.443841 3.690096 3.936382 4.378842 5.384026 21 C 2.929073 3.316712 2.482284 2.702588 4.528638 22 H 3.301818 3.399791 2.696401 2.450790 4.959469 23 H 3.936385 4.378879 3.443837 3.690078 5.384009 6 7 8 9 10 6 O 0.000000 7 O 2.287652 0.000000 8 H 2.073097 2.073094 0.000000 9 H 2.049525 2.049530 1.800131 0.000000 10 C 2.491846 3.483126 3.483760 4.335457 0.000000 11 H 2.769300 4.312056 3.995632 4.761821 1.093943 12 C 2.976508 3.452810 2.954047 4.350724 1.511021 13 H 3.507130 4.259777 3.244564 4.800680 2.276056 14 C 3.452859 2.976466 2.954075 4.350733 2.397781 15 H 4.259835 3.507082 3.244611 4.800695 3.434672 16 C 3.483151 2.491835 3.483803 4.335471 2.589111 17 H 4.312083 2.769298 3.995698 4.761842 3.682565 18 C 4.234156 3.790581 4.764416 5.524541 2.540412 19 H 4.658132 4.043754 5.386788 5.844893 3.289907 20 H 5.179899 4.634579 5.460778 6.414139 3.286555 21 C 3.790585 4.234151 4.764398 5.524538 1.557270 22 H 4.043749 4.658155 5.386774 5.844901 2.184631 23 H 4.634585 5.179879 5.460745 6.414128 2.178130 11 12 13 14 15 11 H 0.000000 12 C 2.179318 0.000000 13 H 2.500527 1.086650 0.000000 14 C 3.338078 1.338749 2.145231 0.000000 15 H 4.296141 2.145231 2.555527 1.086650 0.000000 16 C 3.682566 2.397782 3.434672 1.511022 2.276056 17 H 4.775607 3.338078 4.296141 2.179317 2.500526 18 C 3.503909 2.875048 3.882632 2.486530 3.331437 19 H 4.192047 3.868959 4.909138 3.440947 4.257609 20 H 4.180603 3.288416 4.152492 2.771585 3.356271 21 C 2.201508 2.486527 3.331433 2.875043 3.882625 22 H 2.532275 3.440945 4.257605 3.868960 4.909138 23 H 2.510975 2.771571 3.356256 3.288396 4.152469 16 17 18 19 20 16 C 0.000000 17 H 1.093943 0.000000 18 C 1.557269 2.201508 0.000000 19 H 2.184629 2.532280 1.097449 0.000000 20 H 2.178131 2.510972 1.094137 1.759819 0.000000 21 C 2.540411 3.503909 1.555978 2.200183 2.199388 22 H 3.289915 4.192058 2.200184 2.337059 2.926504 23 H 3.286544 4.180592 2.199388 2.926512 2.339474 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094137 1.759819 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 -0.440414 -0.776892 -0.763551 2 1 0 -0.349297 -1.187776 -1.776668 3 6 0 -0.440416 0.776914 -0.763525 4 1 0 -0.349273 1.187834 -1.776625 5 6 0 -2.344549 -0.000003 0.282754 6 8 0 -1.726703 1.143825 -0.272221 7 8 0 -1.726682 -1.143826 -0.272213 8 1 0 -2.243195 -0.000002 1.377817 9 1 0 -3.404968 -0.000010 0.002769 10 6 0 0.731364 1.294554 0.107891 11 1 0 0.712543 2.387801 0.142064 12 6 0 0.632211 0.669337 1.479918 13 1 0 0.566518 1.277702 2.377907 14 6 0 0.632224 -0.669412 1.479884 15 1 0 0.566542 -1.277825 2.377841 16 6 0 0.731385 -1.294557 0.107824 17 1 0 0.712580 -2.387806 0.141942 18 6 0 2.034374 -0.777964 -0.570732 19 1 0 2.094665 -1.168471 -1.594579 20 1 0 2.901524 -1.169724 -0.030629 21 6 0 2.034366 0.778015 -0.570683 22 1 0 2.094666 1.168587 -1.594505 23 1 0 2.901504 1.169750 -0.030545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406876 1.1622977 1.0592407 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066321045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000088 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055692 0.000082076 -0.000013980 2 1 0.000008462 0.000006751 0.000005176 3 6 0.000055540 -0.000082238 -0.000014503 4 1 0.000008393 -0.000006972 0.000005002 5 6 0.000004815 -0.000000699 -0.000061624 6 8 -0.000044986 -0.000011719 0.000043934 7 8 -0.000045721 0.000012516 0.000043216 8 1 -0.000010215 0.000000186 -0.000002596 9 1 -0.000015899 -0.000000124 0.000024729 10 6 -0.000001741 0.000024188 -0.000058713 11 1 -0.000002434 -0.000015277 0.000005285 12 6 -0.000001372 -0.000043767 0.000021159 13 1 -0.000001168 0.000010961 0.000005494 14 6 -0.000001074 0.000043757 0.000021180 15 1 -0.000001162 -0.000011022 0.000005558 16 6 -0.000002140 -0.000023935 -0.000058644 17 1 -0.000002350 0.000015193 0.000005314 18 6 0.000011529 -0.000032152 0.000011009 19 1 -0.000003079 0.000002666 0.000004486 20 1 -0.000009730 0.000003269 -0.000003599 21 6 0.000011460 0.000032376 0.000011381 22 1 -0.000003093 -0.000002719 0.000004423 23 1 -0.000009727 -0.000003316 -0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082238 RMS 0.000026895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066771 RMS 0.000011608 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01163 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04837 0.04894 Eigenvalues --- 0.04942 0.05011 0.05549 0.06535 0.06874 Eigenvalues --- 0.07562 0.07569 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08786 0.09670 0.10147 0.10455 Eigenvalues --- 0.11750 0.12152 0.12471 0.14607 0.16000 Eigenvalues --- 0.16845 0.18528 0.20204 0.24225 0.24775 Eigenvalues --- 0.25540 0.25806 0.27430 0.28064 0.28580 Eigenvalues --- 0.30127 0.32890 0.32904 0.33027 0.33194 Eigenvalues --- 0.33198 0.33229 0.33339 0.33380 0.33902 Eigenvalues --- 0.34498 0.35089 0.35937 0.36218 0.36344 Eigenvalues --- 0.39101 0.39330 0.51262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18812098D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12590 -0.02728 -0.18735 0.08296 0.00578 Iteration 1 RMS(Cart)= 0.00014443 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R2 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R3 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R6 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R9 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R10 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R11 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R12 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R15 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R16 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R17 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R18 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R19 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R20 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R23 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R24 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R25 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 A1 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A2 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A3 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A4 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A5 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A6 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A7 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A8 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A10 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A13 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A14 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A15 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A16 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A17 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A18 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A19 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A20 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A21 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A22 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A23 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A24 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A25 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A26 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A27 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A32 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A33 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A34 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A35 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A36 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A37 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A38 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A39 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A41 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A44 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A45 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A47 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A48 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A49 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A50 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D2 2.02534 0.00000 0.00000 0.00011 0.00012 2.02546 D3 -2.12053 0.00000 0.00004 0.00001 0.00005 -2.12048 D4 -2.02541 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D5 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D6 2.13727 0.00000 0.00005 -0.00009 -0.00005 2.13723 D7 2.12048 0.00000 -0.00003 0.00001 -0.00002 2.12047 D8 -2.13733 0.00000 -0.00003 0.00011 0.00008 -2.13725 D9 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D10 -2.30598 0.00001 0.00028 0.00009 0.00037 -2.30561 D11 -0.22447 0.00000 0.00024 0.00015 0.00039 -0.22409 D12 1.86419 0.00001 0.00029 0.00014 0.00043 1.86462 D13 3.09431 0.00000 -0.00002 0.00002 0.00000 3.09431 D14 -1.03107 0.00000 -0.00007 -0.00003 -0.00011 -1.03118 D15 1.06477 0.00000 -0.00004 0.00004 -0.00001 1.06476 D16 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D17 3.10407 0.00000 -0.00001 -0.00006 -0.00007 3.10401 D18 -1.08328 0.00000 0.00002 0.00001 0.00003 -1.08324 D19 -1.09628 0.00000 -0.00004 0.00004 0.00000 -1.09628 D20 1.06152 0.00000 -0.00009 -0.00002 -0.00010 1.06141 D21 -3.12583 0.00000 -0.00006 0.00005 0.00000 -3.12584 D22 0.22453 0.00000 -0.00025 -0.00017 -0.00042 0.22411 D23 2.30604 -0.00001 -0.00030 -0.00012 -0.00041 2.30563 D24 -1.86413 -0.00001 -0.00031 -0.00016 -0.00046 -1.86460 D25 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D26 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D27 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D28 1.03109 0.00000 0.00007 0.00002 0.00009 1.03119 D29 -3.09428 0.00000 0.00002 -0.00004 -0.00002 -3.09430 D30 -1.06474 0.00000 0.00003 -0.00005 -0.00001 -1.06475 D31 -1.06149 0.00000 0.00008 0.00000 0.00009 -1.06140 D32 1.09632 0.00000 0.00003 -0.00005 -0.00002 1.09629 D33 3.12586 0.00000 0.00005 -0.00007 -0.00002 3.12585 D34 -0.37486 0.00001 0.00042 0.00028 0.00070 -0.37416 D35 1.73775 0.00000 0.00030 0.00029 0.00058 1.73833 D36 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D37 0.37483 -0.00001 -0.00042 -0.00027 -0.00068 0.37415 D38 -1.73778 0.00000 -0.00029 -0.00028 -0.00056 -1.73834 D39 2.43386 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D40 -2.14370 0.00000 0.00010 -0.00006 0.00003 -2.14366 D41 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D42 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D43 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D44 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D46 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D47 1.04198 0.00000 0.00003 0.00002 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00006 0.00006 3.07867 D49 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D50 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D53 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07828 D54 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D55 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D59 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D60 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D61 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D62 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D63 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D64 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D65 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D66 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D67 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D68 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D69 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D70 -0.95470 -0.00001 -0.00006 0.00001 -0.00005 -0.95475 D71 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D72 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D73 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D74 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D75 -2.10976 0.00000 0.00004 0.00001 0.00005 -2.10971 D76 2.10438 0.00000 0.00005 -0.00003 0.00002 2.10440 D77 2.10974 0.00000 -0.00003 0.00000 -0.00003 2.10971 D78 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D79 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D80 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D81 2.06903 0.00000 0.00000 0.00004 0.00004 2.06906 D82 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.970223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5538 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.425 -DE/DX = 0.0001 ! ! R4 R(1,16) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0971 -DE/DX = 0.0 ! ! R6 R(3,6) 1.425 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4135 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4135 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0968 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,12) 1.511 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5573 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0866 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3387 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(14,16) 1.511 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9964 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.2746 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.3558 -DE/DX = 0.0 ! ! A4 A(3,1,7) 104.9215 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.5188 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.7501 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.9965 -DE/DX = 0.0 ! ! A8 A(1,3,6) 104.9214 -DE/DX = 0.0 ! ! A9 A(1,3,10) 109.5188 -DE/DX = 0.0 ! ! A10 A(4,3,6) 107.2742 -DE/DX = 0.0 ! ! A11 A(4,3,10) 109.3554 -DE/DX = 0.0 ! ! A12 A(6,3,10) 113.7509 -DE/DX = 0.0 ! ! A13 A(6,5,7) 108.0349 -DE/DX = 0.0 ! ! A14 A(6,5,8) 110.5277 -DE/DX = 0.0 ! ! A15 A(6,5,9) 108.8075 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.5273 -DE/DX = 0.0 ! ! A17 A(7,5,9) 108.8077 -DE/DX = 0.0 ! ! A18 A(8,5,9) 110.0784 -DE/DX = 0.0 ! ! A19 A(3,6,5) 108.7575 -DE/DX = 0.0 ! ! A20 A(1,7,5) 108.7576 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.7826 -DE/DX = 0.0 ! ! A22 A(3,10,12) 108.8347 -DE/DX = 0.0 ! ! A23 A(3,10,21) 106.0766 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.5826 -DE/DX = 0.0 ! ! A25 A(11,10,21) 111.069 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.2596 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.5123 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4405 -DE/DX = 0.0 ! ! A29 A(13,12,14) 124.0472 -DE/DX = 0.0 ! ! A30 A(12,14,15) 124.0472 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4405 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.5123 -DE/DX = 0.0 ! ! A33 A(1,16,14) 108.8342 -DE/DX = 0.0 ! ! A34 A(1,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(1,16,18) 106.0768 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.5825 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.2598 -DE/DX = 0.0 ! ! A38 A(17,16,18) 111.0691 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.5384 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.3728 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8462 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9801 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.3728 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.5384 -DE/DX = 0.0 ! ! A47 A(10,21,23) 109.2238 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8463 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.98 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0016 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 116.0436 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -121.4975 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -116.0472 -DE/DX = 0.0 ! ! D5 D(7,1,3,6) -0.002 -DE/DX = 0.0 ! ! D6 D(7,1,3,10) 122.4568 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) 121.4948 -DE/DX = 0.0 ! ! D8 D(16,1,3,6) -122.46 -DE/DX = 0.0 ! ! D9 D(16,1,3,10) -0.0012 -DE/DX = 0.0 ! ! D10 D(2,1,7,5) -132.1231 -DE/DX = 0.0 ! ! D11 D(3,1,7,5) -12.8614 -DE/DX = 0.0 ! ! D12 D(16,1,7,5) 106.81 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) 177.2911 -DE/DX = 0.0 ! ! D14 D(2,1,16,17) -59.076 -DE/DX = 0.0 ! ! D15 D(2,1,16,18) 61.0066 -DE/DX = 0.0 ! ! D16 D(3,1,16,14) 54.2173 -DE/DX = 0.0 ! ! D17 D(3,1,16,17) 177.8502 -DE/DX = 0.0 ! ! D18 D(3,1,16,18) -62.0672 -DE/DX = 0.0 ! ! D19 D(7,1,16,14) -62.8124 -DE/DX = 0.0 ! ! D20 D(7,1,16,17) 60.8205 -DE/DX = 0.0 ! ! D21 D(7,1,16,18) -179.097 -DE/DX = 0.0 ! ! D22 D(1,3,6,5) 12.8647 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) 132.1263 -DE/DX = 0.0 ! ! D24 D(10,3,6,5) -106.807 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) -177.8489 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -54.2156 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) 62.0687 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) 59.0774 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) -177.2893 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) -61.005 -DE/DX = 0.0 ! ! D31 D(6,3,10,11) -60.8189 -DE/DX = 0.0 ! ! D32 D(6,3,10,12) 62.8144 -DE/DX = 0.0 ! ! D33 D(6,3,10,21) 179.0988 -DE/DX = 0.0 ! ! D34 D(7,5,6,3) -21.4777 -DE/DX = 0.0 ! ! D35 D(8,5,6,3) 99.5659 -DE/DX = 0.0 ! ! D36 D(9,5,6,3) -139.4513 -DE/DX = 0.0 ! ! D37 D(6,5,7,1) 21.4764 -DE/DX = 0.0 ! ! D38 D(8,5,7,1) -99.5675 -DE/DX = 0.0 ! ! D39 D(9,5,7,1) 139.4497 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -122.8249 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 57.1265 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -0.876 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.0753 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 122.2998 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.7489 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -61.9707 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 59.7009 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 176.391 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.7882 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.5402 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.1499 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.7011 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.3727 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.9372 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -179.9499 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) -0.0002 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0001 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 179.9498 -DE/DX = 0.0 ! ! D59 D(12,14,16,1) -57.1266 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.075 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.749 -DE/DX = 0.0 ! ! D62 D(15,14,16,1) 122.8245 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 0.8761 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -122.2999 -DE/DX = 0.0 ! ! D65 D(1,16,18,19) -59.7003 -DE/DX = 0.0 ! ! D66 D(1,16,18,20) -176.3904 -DE/DX = 0.0 ! ! D67 D(1,16,18,21) 61.9712 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -176.3717 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 66.9382 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7002 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 59.541 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -57.149 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.7875 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) -0.0006 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.8803 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.5723 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.879 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.0007 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -118.5481 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.5738 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 118.5465 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434699 -0.776404 -0.761466 2 1 0 -0.339109 -1.186602 -1.774448 3 6 0 -0.434882 0.777403 -0.760406 4 1 0 -0.339360 1.189007 -1.772824 5 6 0 -2.343478 -0.000426 0.277026 6 8 0 -1.723345 1.143841 -0.274483 7 8 0 -1.723059 -1.143810 -0.275998 8 1 0 -2.246909 -0.001144 1.372521 9 1 0 -3.402663 -0.000367 -0.007589 10 6 0 0.733020 1.294593 0.116466 11 1 0 0.713924 2.387815 0.151283 12 6 0 0.627946 0.668451 1.487630 13 1 0 0.558260 1.276211 2.385728 14 6 0 0.628114 -0.670297 1.486705 15 1 0 0.558580 -1.279315 2.383961 16 6 0 0.733341 -1.294517 0.114676 17 1 0 0.714514 -2.387791 0.147984 18 6 0 2.039222 -0.777325 -0.557837 19 1 0 2.104031 -1.167144 -1.581670 20 1 0 2.904050 -1.169346 -0.014212 21 6 0 2.039034 0.778653 -0.556753 22 1 0 2.103761 1.169915 -1.580041 23 1 0 2.903759 1.170127 -0.012570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097057 0.000000 3 C 1.553807 2.212412 0.000000 4 H 2.212414 2.375609 1.097056 0.000000 5 C 2.307388 3.103716 2.307384 3.103727 0.000000 6 O 2.363282 3.097898 1.424969 2.040216 1.413532 7 O 1.424969 2.040222 2.363284 3.097926 1.413535 8 H 2.905001 3.866320 2.904988 3.866316 1.099744 9 H 3.159014 3.730189 3.159016 3.730213 1.096758 10 C 2.534435 3.298689 1.549318 2.174986 3.341810 11 H 3.487797 4.194494 2.178155 2.499748 3.881650 12 C 2.876674 3.875251 2.489004 3.440526 3.277547 13 H 3.886390 4.917091 3.336660 4.255218 3.807428 14 C 2.488996 3.440525 2.876683 3.875248 3.277561 15 H 3.336651 4.255210 3.886400 4.917091 3.807450 16 C 1.549318 2.174991 2.534436 3.298672 3.341833 17 H 2.178155 2.499744 3.487798 4.194477 3.881685 18 C 2.482288 2.702612 2.929062 3.316672 4.528645 19 H 2.696399 2.450811 3.301789 3.399727 4.959467 20 H 3.443841 3.690096 3.936382 4.378842 5.384026 21 C 2.929073 3.316712 2.482284 2.702588 4.528638 22 H 3.301818 3.399791 2.696401 2.450790 4.959469 23 H 3.936385 4.378879 3.443837 3.690078 5.384009 6 7 8 9 10 6 O 0.000000 7 O 2.287652 0.000000 8 H 2.073097 2.073094 0.000000 9 H 2.049525 2.049530 1.800131 0.000000 10 C 2.491846 3.483126 3.483760 4.335457 0.000000 11 H 2.769300 4.312056 3.995632 4.761821 1.093943 12 C 2.976508 3.452810 2.954047 4.350724 1.511021 13 H 3.507130 4.259777 3.244564 4.800680 2.276056 14 C 3.452859 2.976466 2.954075 4.350733 2.397781 15 H 4.259835 3.507082 3.244611 4.800695 3.434672 16 C 3.483151 2.491835 3.483803 4.335471 2.589111 17 H 4.312083 2.769298 3.995698 4.761842 3.682565 18 C 4.234156 3.790581 4.764416 5.524541 2.540412 19 H 4.658132 4.043754 5.386788 5.844893 3.289907 20 H 5.179899 4.634579 5.460778 6.414139 3.286555 21 C 3.790585 4.234151 4.764398 5.524538 1.557270 22 H 4.043749 4.658155 5.386774 5.844901 2.184631 23 H 4.634585 5.179879 5.460745 6.414128 2.178130 11 12 13 14 15 11 H 0.000000 12 C 2.179318 0.000000 13 H 2.500527 1.086650 0.000000 14 C 3.338078 1.338749 2.145231 0.000000 15 H 4.296141 2.145231 2.555527 1.086650 0.000000 16 C 3.682566 2.397782 3.434672 1.511022 2.276056 17 H 4.775607 3.338078 4.296141 2.179317 2.500526 18 C 3.503909 2.875048 3.882632 2.486530 3.331437 19 H 4.192047 3.868959 4.909138 3.440947 4.257609 20 H 4.180603 3.288416 4.152492 2.771585 3.356271 21 C 2.201508 2.486527 3.331433 2.875043 3.882625 22 H 2.532275 3.440945 4.257605 3.868960 4.909138 23 H 2.510975 2.771571 3.356256 3.288396 4.152469 16 17 18 19 20 16 C 0.000000 17 H 1.093943 0.000000 18 C 1.557269 2.201508 0.000000 19 H 2.184629 2.532280 1.097449 0.000000 20 H 2.178131 2.510972 1.094137 1.759819 0.000000 21 C 2.540411 3.503909 1.555978 2.200183 2.199388 22 H 3.289915 4.192058 2.200184 2.337059 2.926504 23 H 3.286544 4.180592 2.199388 2.926512 2.339474 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094137 1.759819 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 -0.440414 -0.776892 -0.763551 2 1 0 -0.349297 -1.187776 -1.776668 3 6 0 -0.440416 0.776914 -0.763525 4 1 0 -0.349273 1.187834 -1.776625 5 6 0 -2.344549 -0.000003 0.282754 6 8 0 -1.726703 1.143825 -0.272221 7 8 0 -1.726682 -1.143826 -0.272213 8 1 0 -2.243195 -0.000002 1.377817 9 1 0 -3.404968 -0.000010 0.002769 10 6 0 0.731364 1.294554 0.107891 11 1 0 0.712543 2.387801 0.142064 12 6 0 0.632211 0.669337 1.479918 13 1 0 0.566518 1.277702 2.377907 14 6 0 0.632224 -0.669412 1.479884 15 1 0 0.566542 -1.277825 2.377841 16 6 0 0.731385 -1.294557 0.107824 17 1 0 0.712580 -2.387806 0.141942 18 6 0 2.034374 -0.777964 -0.570732 19 1 0 2.094665 -1.168471 -1.594579 20 1 0 2.901524 -1.169724 -0.030629 21 6 0 2.034366 0.778015 -0.570683 22 1 0 2.094666 1.168587 -1.594505 23 1 0 2.901504 1.169750 -0.030545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406876 1.1622977 1.0592407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892630 0.365725 0.331143 -0.034798 -0.059602 -0.036361 2 H 0.365725 0.627301 -0.034799 -0.005568 0.006308 0.002296 3 C 0.331143 -0.034799 4.892628 0.365726 -0.059601 0.246287 4 H -0.034798 -0.005568 0.365726 0.627299 0.006309 -0.041649 5 C -0.059602 0.006308 -0.059601 0.006309 4.639605 0.264798 6 O -0.036361 0.002296 0.246287 -0.041649 0.264798 8.247635 7 O 0.246285 -0.041649 -0.036360 0.002296 0.264796 -0.048661 8 H 0.001236 -0.000527 0.001235 -0.000527 0.358832 -0.049625 9 H 0.003252 0.000260 0.003253 0.000260 0.364983 -0.034085 10 C -0.048107 0.002838 0.343218 -0.064674 0.000408 -0.049861 11 H 0.005480 -0.000193 -0.037270 -0.003932 -0.000365 0.000432 12 C -0.028431 0.000872 -0.026687 0.005960 0.001171 0.005344 13 H 0.000063 0.000019 0.002309 -0.000173 -0.000082 0.000132 14 C -0.026688 0.005960 -0.028432 0.000872 0.001171 -0.000935 15 H 0.002309 -0.000173 0.000063 0.000019 -0.000082 -0.000027 16 C 0.343220 -0.064674 -0.048106 0.002838 0.000408 0.000024 17 H -0.037270 -0.003932 0.005480 -0.000193 -0.000365 -0.000065 18 C -0.033795 0.000160 -0.016249 0.000491 -0.000047 0.000215 19 H -0.005205 0.006535 0.001435 -0.000441 -0.000008 0.000001 20 H 0.003783 -0.000230 0.000220 0.000020 0.000002 0.000001 21 C -0.016249 0.000491 -0.033795 0.000160 -0.000047 0.002811 22 H 0.001435 -0.000441 -0.005205 0.006535 -0.000008 0.000069 23 H 0.000220 0.000020 0.003783 -0.000230 0.000002 -0.000061 7 8 9 10 11 12 1 C 0.246285 0.001236 0.003252 -0.048107 0.005480 -0.028431 2 H -0.041649 -0.000527 0.000260 0.002838 -0.000193 0.000872 3 C -0.036360 0.001235 0.003253 0.343218 -0.037270 -0.026687 4 H 0.002296 -0.000527 0.000260 -0.064674 -0.003932 0.005960 5 C 0.264796 0.358832 0.364983 0.000408 -0.000365 0.001171 6 O -0.048661 -0.049625 -0.034085 -0.049861 0.000432 0.005344 7 O 8.247641 -0.049626 -0.034085 0.000023 -0.000065 -0.000936 8 H -0.049626 0.673620 -0.069858 0.002649 0.000090 0.001423 9 H -0.034085 -0.069858 0.627352 -0.000444 -0.000004 0.000368 10 C 0.000023 0.002649 -0.000444 5.082385 0.369219 0.360506 11 H -0.000065 0.000090 -0.000004 0.369219 0.606830 -0.036686 12 C -0.000936 0.001423 0.000368 0.360506 -0.036686 4.941696 13 H -0.000027 0.000313 -0.000003 -0.042708 -0.005661 0.367828 14 C 0.005345 0.001422 0.000368 -0.045469 0.006232 0.664726 15 H 0.000132 0.000313 -0.000003 0.005446 -0.000137 -0.047095 16 C -0.049863 0.002649 -0.000444 0.008009 0.000148 -0.045469 17 H 0.000432 0.000090 -0.000004 0.000148 0.000001 0.006232 18 C 0.002811 -0.000086 0.000014 -0.043914 0.005288 -0.030771 19 H 0.000069 -0.000003 0.000000 0.001133 -0.000157 0.000968 20 H -0.000061 0.000001 0.000000 0.001518 -0.000133 0.002201 21 C 0.000215 -0.000086 0.000014 0.327551 -0.036562 -0.029883 22 H 0.000001 -0.000003 0.000000 -0.036319 -0.001858 0.005205 23 H 0.000001 0.000001 0.000000 -0.025572 -0.002562 -0.004543 13 14 15 16 17 18 1 C 0.000063 -0.026688 0.002309 0.343220 -0.037270 -0.033795 2 H 0.000019 0.005960 -0.000173 -0.064674 -0.003932 0.000160 3 C 0.002309 -0.028432 0.000063 -0.048106 0.005480 -0.016249 4 H -0.000173 0.000872 0.000019 0.002838 -0.000193 0.000491 5 C -0.000082 0.001171 -0.000082 0.000408 -0.000365 -0.000047 6 O 0.000132 -0.000935 -0.000027 0.000024 -0.000065 0.000215 7 O -0.000027 0.005345 0.000132 -0.049863 0.000432 0.002811 8 H 0.000313 0.001422 0.000313 0.002649 0.000090 -0.000086 9 H -0.000003 0.000368 -0.000003 -0.000444 -0.000004 0.000014 10 C -0.042708 -0.045469 0.005446 0.008009 0.000148 -0.043914 11 H -0.005661 0.006232 -0.000137 0.000148 0.000001 0.005288 12 C 0.367828 0.664726 -0.047095 -0.045469 0.006232 -0.030771 13 H 0.592201 -0.047095 -0.006758 0.005446 -0.000137 -0.000116 14 C -0.047095 4.941697 0.367828 0.360504 -0.036686 -0.029883 15 H -0.006758 0.367828 0.592201 -0.042708 -0.005661 0.003026 16 C 0.005446 0.360504 -0.042708 5.082383 0.369219 0.327552 17 H -0.000137 -0.036686 -0.005661 0.369219 0.606830 -0.036562 18 C -0.000116 -0.029883 0.003026 0.327552 -0.036562 5.111680 19 H 0.000018 0.005205 -0.000170 -0.036319 -0.001858 0.360620 20 H -0.000009 -0.004543 0.000506 -0.025572 -0.002562 0.367223 21 C 0.003026 -0.030771 -0.000116 -0.043914 0.005288 0.351544 22 H -0.000170 0.000968 0.000018 0.001133 -0.000157 -0.032473 23 H 0.000506 0.002201 -0.000009 0.001518 -0.000133 -0.030269 19 20 21 22 23 1 C -0.005205 0.003783 -0.016249 0.001435 0.000220 2 H 0.006535 -0.000230 0.000491 -0.000441 0.000020 3 C 0.001435 0.000220 -0.033795 -0.005205 0.003783 4 H -0.000441 0.000020 0.000160 0.006535 -0.000230 5 C -0.000008 0.000002 -0.000047 -0.000008 0.000002 6 O 0.000001 0.000001 0.002811 0.000069 -0.000061 7 O 0.000069 -0.000061 0.000215 0.000001 0.000001 8 H -0.000003 0.000001 -0.000086 -0.000003 0.000001 9 H 0.000000 0.000000 0.000014 0.000000 0.000000 10 C 0.001133 0.001518 0.327551 -0.036319 -0.025572 11 H -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 12 C 0.000968 0.002201 -0.029883 0.005205 -0.004543 13 H 0.000018 -0.000009 0.003026 -0.000170 0.000506 14 C 0.005205 -0.004543 -0.030771 0.000968 0.002201 15 H -0.000170 0.000506 -0.000116 0.000018 -0.000009 16 C -0.036319 -0.025572 -0.043914 0.001133 0.001518 17 H -0.001858 -0.002562 0.005288 -0.000157 -0.000133 18 C 0.360620 0.367223 0.351544 -0.032473 -0.030269 19 H 0.605968 -0.036783 -0.032473 -0.008683 0.004279 20 H -0.036783 0.583397 -0.030269 0.004279 -0.009863 21 C -0.032473 -0.030269 5.111682 0.360620 0.367222 22 H -0.008683 0.004279 0.360620 0.605967 -0.036783 23 H 0.004279 -0.009863 0.367222 -0.036783 0.583397 Mulliken charges: 1 1 C 0.129724 2 H 0.133402 3 C 0.129724 4 H 0.133402 5 C 0.211413 6 O -0.508715 7 O -0.508717 8 H 0.126467 9 H 0.138806 10 C -0.147984 11 H 0.131865 12 C -0.113998 13 H 0.131077 14 C -0.113997 15 H 0.131078 16 C -0.147983 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263125 3 C 0.263126 5 C 0.476685 6 O -0.508715 7 O -0.508717 10 C -0.016119 12 C 0.017080 14 C 0.017081 16 C -0.016118 18 C 0.006286 21 C 0.006286 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0001 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0004 XXXZ= -5.4137 YYYX= -0.0004 YYYZ= -0.0003 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8156 YYZZ= -128.5711 XXYZ= 0.0002 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066321045D+02 E-N=-2.515053795034D+03 KE= 4.960199751703D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C9H12O2|MEA15|03-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.4346992638,-0.7764036652,-0.76 14660086|H,-0.3391089873,-1.1866019781,-1.7744483851|C,-0.4348816629,0 .777402562,-0.7604064292|H,-0.3393603137,1.1890068193,-1.7728243575|C, -2.343477667,-0.0004259754,0.277025642|O,-1.7233445148,1.1438411701,-0 .2744825081|O,-1.7230590404,-1.143810078,-0.2759975562|H,-2.2469085867 ,-0.0011435815,1.3725213382|H,-3.4026627464,-0.0003665777,-0.007588910 2|C,0.7330202839,1.2945932669,0.1164656425|H,0.7139236284,2.3878152788 ,0.1512834292|C,0.6279457036,0.6684514091,1.4876299627|H,0.558260107,1 .276211326,2.3857276648|C,0.6281139516,-0.670297103,1.4867048735|H,0.5 585801392,-1.2793152258,2.3839614813|C,0.7333414989,-1.2945171022,0.11 46759526|H,0.7145142117,-2.387790756,0.1479836255|C,2.0392224352,-0.77 73245211,-0.5578366157|H,2.1040311581,-1.167143559,-1.5816703697|H,2.9 040497334,-1.1693464967,-0.0142116954|C,2.0390342055,0.7786533706,-0.5 567530172|H,2.1037614792,1.1699146476,-1.5800414825|H,2.9037592476,1.1 701267694,-0.0125702769||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58 57096|RMSD=6.179e-009|RMSF=2.689e-005|Dipole=0.6590053,0.0000616,0.037 5521|Quadrupole=-0.6954603,-1.3340879,2.0295483,0.0010558,-1.4607699,- 0.0023906|PG=C01 [X(C9H12O2)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 12 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:31:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4346992638,-0.7764036652,-0.7614660086 H,0,-0.3391089873,-1.1866019781,-1.7744483851 C,0,-0.4348816629,0.777402562,-0.7604064292 H,0,-0.3393603137,1.1890068193,-1.7728243575 C,0,-2.343477667,-0.0004259754,0.277025642 O,0,-1.7233445148,1.1438411701,-0.2744825081 O,0,-1.7230590404,-1.143810078,-0.2759975562 H,0,-2.2469085867,-0.0011435815,1.3725213382 H,0,-3.4026627464,-0.0003665777,-0.0075889102 C,0,0.7330202839,1.2945932669,0.1164656425 H,0,0.7139236284,2.3878152788,0.1512834292 C,0,0.6279457036,0.6684514091,1.4876299627 H,0,0.558260107,1.276211326,2.3857276648 C,0,0.6281139516,-0.670297103,1.4867048735 H,0,0.5585801392,-1.2793152258,2.3839614813 C,0,0.7333414989,-1.2945171022,0.1146759526 H,0,0.7145142117,-2.387790756,0.1479836255 C,0,2.0392224352,-0.7773245211,-0.5578366157 H,0,2.1040311581,-1.167143559,-1.5816703697 H,0,2.9040497334,-1.1693464967,-0.0142116954 C,0,2.0390342055,0.7786533706,-0.5567530172 H,0,2.1037614792,1.1699146476,-1.5800414825 H,0,2.9037592476,1.1701267694,-0.0125702769 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5538 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.425 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.425 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4135 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4135 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5573 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3387 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.511 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5573 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.556 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.9964 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.2746 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.3558 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 104.9215 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 109.5188 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.7501 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.9965 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 104.9214 calculate D2E/DX2 analytically ! ! A9 A(1,3,10) 109.5188 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 107.2742 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 109.3554 calculate D2E/DX2 analytically ! ! A12 A(6,3,10) 113.7509 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 108.0349 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 110.5277 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 108.8075 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 110.5273 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 108.8077 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 110.0784 calculate D2E/DX2 analytically ! ! A19 A(3,6,5) 108.7575 calculate D2E/DX2 analytically ! ! A20 A(1,7,5) 108.7576 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 109.7826 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 108.8347 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 106.0766 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 112.5826 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 111.069 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 108.2596 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.5123 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 114.4405 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 124.0472 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 114.4405 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.5123 calculate D2E/DX2 analytically ! ! A33 A(1,16,14) 108.8342 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 109.7826 calculate D2E/DX2 analytically ! ! A35 A(1,16,18) 106.0768 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.5825 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 108.2598 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 111.0691 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 109.5384 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 109.2239 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.3728 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.8462 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9801 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 109.3728 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.5384 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 109.2238 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.8463 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.98 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.8328 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0016 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 116.0436 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -121.4975 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) -116.0472 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,6) -0.002 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,10) 122.4568 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,4) 121.4948 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,6) -122.46 calculate D2E/DX2 analytically ! ! D9 D(16,1,3,10) -0.0012 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,5) -132.1231 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,5) -12.8614 calculate D2E/DX2 analytically ! ! D12 D(16,1,7,5) 106.81 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,14) 177.2911 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,17) -59.076 calculate D2E/DX2 analytically ! ! D15 D(2,1,16,18) 61.0066 calculate D2E/DX2 analytically ! ! D16 D(3,1,16,14) 54.2173 calculate D2E/DX2 analytically ! ! D17 D(3,1,16,17) 177.8502 calculate D2E/DX2 analytically ! ! D18 D(3,1,16,18) -62.0672 calculate D2E/DX2 analytically ! ! D19 D(7,1,16,14) -62.8124 calculate D2E/DX2 analytically ! ! D20 D(7,1,16,17) 60.8205 calculate D2E/DX2 analytically ! ! D21 D(7,1,16,18) -179.097 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,5) 12.8647 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,5) 132.1263 calculate D2E/DX2 analytically ! ! D24 D(10,3,6,5) -106.807 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) -177.8489 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,12) -54.2156 calculate D2E/DX2 analytically ! ! D27 D(1,3,10,21) 62.0687 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) 59.0774 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) -177.2893 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,21) -61.005 calculate D2E/DX2 analytically ! ! D31 D(6,3,10,11) -60.8189 calculate D2E/DX2 analytically ! ! D32 D(6,3,10,12) 62.8144 calculate D2E/DX2 analytically ! ! D33 D(6,3,10,21) 179.0988 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,3) -21.4777 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,3) 99.5659 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,3) -139.4513 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,1) 21.4764 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,1) -99.5675 calculate D2E/DX2 analytically ! ! D39 D(9,5,7,1) 139.4497 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -122.8249 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 57.1265 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -0.876 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 179.0753 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 122.2998 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -57.7489 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) -61.9707 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) 59.7009 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) 176.391 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 178.7882 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -59.5402 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 57.1499 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 54.7011 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 176.3727 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -66.9372 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -179.9499 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 179.9498 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,1) -57.1266 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -179.075 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 57.749 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,1) 122.8245 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 0.8761 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -122.2999 calculate D2E/DX2 analytically ! ! D65 D(1,16,18,19) -59.7003 calculate D2E/DX2 analytically ! ! D66 D(1,16,18,20) -176.3904 calculate D2E/DX2 analytically ! ! D67 D(1,16,18,21) 61.9712 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) -176.3717 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) 66.9382 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -54.7002 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 59.541 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -57.149 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) -178.7875 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -120.8803 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 120.5723 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 120.879 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) -0.0007 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -118.5481 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -120.5738 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 118.5465 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -0.0008 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434699 -0.776404 -0.761466 2 1 0 -0.339109 -1.186602 -1.774448 3 6 0 -0.434882 0.777403 -0.760406 4 1 0 -0.339360 1.189007 -1.772824 5 6 0 -2.343478 -0.000426 0.277026 6 8 0 -1.723345 1.143841 -0.274483 7 8 0 -1.723059 -1.143810 -0.275998 8 1 0 -2.246909 -0.001144 1.372521 9 1 0 -3.402663 -0.000367 -0.007589 10 6 0 0.733020 1.294593 0.116466 11 1 0 0.713924 2.387815 0.151283 12 6 0 0.627946 0.668451 1.487630 13 1 0 0.558260 1.276211 2.385728 14 6 0 0.628114 -0.670297 1.486705 15 1 0 0.558580 -1.279315 2.383961 16 6 0 0.733341 -1.294517 0.114676 17 1 0 0.714514 -2.387791 0.147984 18 6 0 2.039222 -0.777325 -0.557837 19 1 0 2.104031 -1.167144 -1.581670 20 1 0 2.904050 -1.169346 -0.014212 21 6 0 2.039034 0.778653 -0.556753 22 1 0 2.103761 1.169915 -1.580041 23 1 0 2.903759 1.170127 -0.012570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097057 0.000000 3 C 1.553807 2.212412 0.000000 4 H 2.212414 2.375609 1.097056 0.000000 5 C 2.307388 3.103716 2.307384 3.103727 0.000000 6 O 2.363282 3.097898 1.424969 2.040216 1.413532 7 O 1.424969 2.040222 2.363284 3.097926 1.413535 8 H 2.905001 3.866320 2.904988 3.866316 1.099744 9 H 3.159014 3.730189 3.159016 3.730213 1.096758 10 C 2.534435 3.298689 1.549318 2.174986 3.341810 11 H 3.487797 4.194494 2.178155 2.499748 3.881650 12 C 2.876674 3.875251 2.489004 3.440526 3.277547 13 H 3.886390 4.917091 3.336660 4.255218 3.807428 14 C 2.488996 3.440525 2.876683 3.875248 3.277561 15 H 3.336651 4.255210 3.886400 4.917091 3.807450 16 C 1.549318 2.174991 2.534436 3.298672 3.341833 17 H 2.178155 2.499744 3.487798 4.194477 3.881685 18 C 2.482288 2.702612 2.929062 3.316672 4.528645 19 H 2.696399 2.450811 3.301789 3.399727 4.959467 20 H 3.443841 3.690096 3.936382 4.378842 5.384026 21 C 2.929073 3.316712 2.482284 2.702588 4.528638 22 H 3.301818 3.399791 2.696401 2.450790 4.959469 23 H 3.936385 4.378879 3.443837 3.690078 5.384009 6 7 8 9 10 6 O 0.000000 7 O 2.287652 0.000000 8 H 2.073097 2.073094 0.000000 9 H 2.049525 2.049530 1.800131 0.000000 10 C 2.491846 3.483126 3.483760 4.335457 0.000000 11 H 2.769300 4.312056 3.995632 4.761821 1.093943 12 C 2.976508 3.452810 2.954047 4.350724 1.511021 13 H 3.507130 4.259777 3.244564 4.800680 2.276056 14 C 3.452859 2.976466 2.954075 4.350733 2.397781 15 H 4.259835 3.507082 3.244611 4.800695 3.434672 16 C 3.483151 2.491835 3.483803 4.335471 2.589111 17 H 4.312083 2.769298 3.995698 4.761842 3.682565 18 C 4.234156 3.790581 4.764416 5.524541 2.540412 19 H 4.658132 4.043754 5.386788 5.844893 3.289907 20 H 5.179899 4.634579 5.460778 6.414139 3.286555 21 C 3.790585 4.234151 4.764398 5.524538 1.557270 22 H 4.043749 4.658155 5.386774 5.844901 2.184631 23 H 4.634585 5.179879 5.460745 6.414128 2.178130 11 12 13 14 15 11 H 0.000000 12 C 2.179318 0.000000 13 H 2.500527 1.086650 0.000000 14 C 3.338078 1.338749 2.145231 0.000000 15 H 4.296141 2.145231 2.555527 1.086650 0.000000 16 C 3.682566 2.397782 3.434672 1.511022 2.276056 17 H 4.775607 3.338078 4.296141 2.179317 2.500526 18 C 3.503909 2.875048 3.882632 2.486530 3.331437 19 H 4.192047 3.868959 4.909138 3.440947 4.257609 20 H 4.180603 3.288416 4.152492 2.771585 3.356271 21 C 2.201508 2.486527 3.331433 2.875043 3.882625 22 H 2.532275 3.440945 4.257605 3.868960 4.909138 23 H 2.510975 2.771571 3.356256 3.288396 4.152469 16 17 18 19 20 16 C 0.000000 17 H 1.093943 0.000000 18 C 1.557269 2.201508 0.000000 19 H 2.184629 2.532280 1.097449 0.000000 20 H 2.178131 2.510972 1.094137 1.759819 0.000000 21 C 2.540411 3.503909 1.555978 2.200183 2.199388 22 H 3.289915 4.192058 2.200184 2.337059 2.926504 23 H 3.286544 4.180592 2.199388 2.926512 2.339474 21 22 23 21 C 0.000000 22 H 1.097449 0.000000 23 H 1.094137 1.759819 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 -0.440414 -0.776892 -0.763551 2 1 0 -0.349297 -1.187776 -1.776668 3 6 0 -0.440416 0.776914 -0.763525 4 1 0 -0.349273 1.187834 -1.776625 5 6 0 -2.344549 -0.000003 0.282754 6 8 0 -1.726703 1.143825 -0.272221 7 8 0 -1.726682 -1.143826 -0.272213 8 1 0 -2.243195 -0.000002 1.377817 9 1 0 -3.404968 -0.000010 0.002769 10 6 0 0.731364 1.294554 0.107891 11 1 0 0.712543 2.387801 0.142064 12 6 0 0.632211 0.669337 1.479918 13 1 0 0.566518 1.277702 2.377907 14 6 0 0.632224 -0.669412 1.479884 15 1 0 0.566542 -1.277825 2.377841 16 6 0 0.731385 -1.294557 0.107824 17 1 0 0.712580 -2.387806 0.141942 18 6 0 2.034374 -0.777964 -0.570732 19 1 0 2.094665 -1.168471 -1.594579 20 1 0 2.901524 -1.169724 -0.030629 21 6 0 2.034366 0.778015 -0.570683 22 1 0 2.094666 1.168587 -1.594505 23 1 0 2.901504 1.169750 -0.030545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406876 1.1622977 1.0592407 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066321045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\ENDoprob3lyp.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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-13 7.85D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892629 0.365725 0.331143 -0.034798 -0.059602 -0.036361 2 H 0.365725 0.627301 -0.034799 -0.005568 0.006308 0.002296 3 C 0.331143 -0.034799 4.892629 0.365726 -0.059601 0.246287 4 H -0.034798 -0.005568 0.365726 0.627299 0.006309 -0.041649 5 C -0.059602 0.006308 -0.059601 0.006309 4.639604 0.264798 6 O -0.036361 0.002296 0.246287 -0.041649 0.264798 8.247636 7 O 0.246285 -0.041649 -0.036360 0.002296 0.264796 -0.048661 8 H 0.001236 -0.000527 0.001235 -0.000527 0.358832 -0.049625 9 H 0.003252 0.000260 0.003253 0.000260 0.364983 -0.034085 10 C -0.048107 0.002838 0.343218 -0.064674 0.000408 -0.049861 11 H 0.005480 -0.000193 -0.037270 -0.003932 -0.000365 0.000432 12 C -0.028431 0.000872 -0.026687 0.005960 0.001171 0.005344 13 H 0.000063 0.000019 0.002309 -0.000173 -0.000082 0.000132 14 C -0.026688 0.005960 -0.028432 0.000872 0.001171 -0.000935 15 H 0.002309 -0.000173 0.000063 0.000019 -0.000082 -0.000027 16 C 0.343220 -0.064674 -0.048106 0.002838 0.000408 0.000024 17 H -0.037270 -0.003932 0.005480 -0.000193 -0.000365 -0.000065 18 C -0.033795 0.000160 -0.016249 0.000491 -0.000047 0.000215 19 H -0.005205 0.006535 0.001435 -0.000441 -0.000008 0.000001 20 H 0.003783 -0.000230 0.000220 0.000020 0.000002 0.000001 21 C -0.016249 0.000491 -0.033795 0.000160 -0.000047 0.002811 22 H 0.001435 -0.000441 -0.005205 0.006535 -0.000008 0.000069 23 H 0.000220 0.000020 0.003783 -0.000230 0.000002 -0.000061 7 8 9 10 11 12 1 C 0.246285 0.001236 0.003252 -0.048107 0.005480 -0.028431 2 H -0.041649 -0.000527 0.000260 0.002838 -0.000193 0.000872 3 C -0.036360 0.001235 0.003253 0.343218 -0.037270 -0.026687 4 H 0.002296 -0.000527 0.000260 -0.064674 -0.003932 0.005960 5 C 0.264796 0.358832 0.364983 0.000408 -0.000365 0.001171 6 O -0.048661 -0.049625 -0.034085 -0.049861 0.000432 0.005344 7 O 8.247641 -0.049626 -0.034085 0.000023 -0.000065 -0.000936 8 H -0.049626 0.673620 -0.069858 0.002649 0.000090 0.001423 9 H -0.034085 -0.069858 0.627352 -0.000444 -0.000004 0.000368 10 C 0.000023 0.002649 -0.000444 5.082385 0.369219 0.360506 11 H -0.000065 0.000090 -0.000004 0.369219 0.606830 -0.036686 12 C -0.000936 0.001423 0.000368 0.360506 -0.036686 4.941700 13 H -0.000027 0.000313 -0.000003 -0.042708 -0.005661 0.367828 14 C 0.005345 0.001422 0.000368 -0.045469 0.006232 0.664726 15 H 0.000132 0.000313 -0.000003 0.005446 -0.000137 -0.047095 16 C -0.049863 0.002649 -0.000444 0.008009 0.000148 -0.045469 17 H 0.000432 0.000090 -0.000004 0.000148 0.000001 0.006232 18 C 0.002811 -0.000086 0.000014 -0.043914 0.005288 -0.030771 19 H 0.000069 -0.000003 0.000000 0.001133 -0.000157 0.000968 20 H -0.000061 0.000001 0.000000 0.001518 -0.000133 0.002201 21 C 0.000215 -0.000086 0.000014 0.327551 -0.036562 -0.029883 22 H 0.000001 -0.000003 0.000000 -0.036319 -0.001858 0.005205 23 H 0.000001 0.000001 0.000000 -0.025572 -0.002562 -0.004543 13 14 15 16 17 18 1 C 0.000063 -0.026688 0.002309 0.343220 -0.037270 -0.033795 2 H 0.000019 0.005960 -0.000173 -0.064674 -0.003932 0.000160 3 C 0.002309 -0.028432 0.000063 -0.048106 0.005480 -0.016249 4 H -0.000173 0.000872 0.000019 0.002838 -0.000193 0.000491 5 C -0.000082 0.001171 -0.000082 0.000408 -0.000365 -0.000047 6 O 0.000132 -0.000935 -0.000027 0.000024 -0.000065 0.000215 7 O -0.000027 0.005345 0.000132 -0.049863 0.000432 0.002811 8 H 0.000313 0.001422 0.000313 0.002649 0.000090 -0.000086 9 H -0.000003 0.000368 -0.000003 -0.000444 -0.000004 0.000014 10 C -0.042708 -0.045469 0.005446 0.008009 0.000148 -0.043914 11 H -0.005661 0.006232 -0.000137 0.000148 0.000001 0.005288 12 C 0.367828 0.664726 -0.047095 -0.045469 0.006232 -0.030771 13 H 0.592201 -0.047095 -0.006758 0.005446 -0.000137 -0.000116 14 C -0.047095 4.941695 0.367828 0.360505 -0.036686 -0.029883 15 H -0.006758 0.367828 0.592201 -0.042708 -0.005661 0.003026 16 C 0.005446 0.360505 -0.042708 5.082382 0.369219 0.327552 17 H -0.000137 -0.036686 -0.005661 0.369219 0.606830 -0.036562 18 C -0.000116 -0.029883 0.003026 0.327552 -0.036562 5.111680 19 H 0.000018 0.005205 -0.000170 -0.036319 -0.001858 0.360620 20 H -0.000009 -0.004543 0.000506 -0.025572 -0.002562 0.367223 21 C 0.003026 -0.030771 -0.000116 -0.043914 0.005288 0.351544 22 H -0.000170 0.000968 0.000018 0.001133 -0.000157 -0.032473 23 H 0.000506 0.002201 -0.000009 0.001518 -0.000133 -0.030269 19 20 21 22 23 1 C -0.005205 0.003783 -0.016249 0.001435 0.000220 2 H 0.006535 -0.000230 0.000491 -0.000441 0.000020 3 C 0.001435 0.000220 -0.033795 -0.005205 0.003783 4 H -0.000441 0.000020 0.000160 0.006535 -0.000230 5 C -0.000008 0.000002 -0.000047 -0.000008 0.000002 6 O 0.000001 0.000001 0.002811 0.000069 -0.000061 7 O 0.000069 -0.000061 0.000215 0.000001 0.000001 8 H -0.000003 0.000001 -0.000086 -0.000003 0.000001 9 H 0.000000 0.000000 0.000014 0.000000 0.000000 10 C 0.001133 0.001518 0.327551 -0.036319 -0.025572 11 H -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 12 C 0.000968 0.002201 -0.029883 0.005205 -0.004543 13 H 0.000018 -0.000009 0.003026 -0.000170 0.000506 14 C 0.005205 -0.004543 -0.030771 0.000968 0.002201 15 H -0.000170 0.000506 -0.000116 0.000018 -0.000009 16 C -0.036319 -0.025572 -0.043914 0.001133 0.001518 17 H -0.001858 -0.002562 0.005288 -0.000157 -0.000133 18 C 0.360620 0.367223 0.351544 -0.032473 -0.030269 19 H 0.605968 -0.036783 -0.032473 -0.008683 0.004279 20 H -0.036783 0.583397 -0.030269 0.004279 -0.009863 21 C -0.032473 -0.030269 5.111682 0.360620 0.367222 22 H -0.008683 0.004279 0.360620 0.605967 -0.036783 23 H 0.004279 -0.009863 0.367222 -0.036783 0.583397 Mulliken charges: 1 1 C 0.129724 2 H 0.133401 3 C 0.129724 4 H 0.133402 5 C 0.211413 6 O -0.508716 7 O -0.508717 8 H 0.126467 9 H 0.138806 10 C -0.147984 11 H 0.131865 12 C -0.114001 13 H 0.131078 14 C -0.113994 15 H 0.131078 16 C -0.147983 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.135870 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263125 3 C 0.263126 5 C 0.476685 6 O -0.508716 7 O -0.508717 10 C -0.016119 12 C 0.017077 14 C 0.017083 16 C -0.016118 18 C 0.006286 21 C 0.006286 APT charges: 1 1 C 0.434932 2 H -0.070863 3 C 0.434935 4 H -0.070860 5 C 0.839483 6 O -0.688288 7 O -0.688287 8 H -0.093062 9 H -0.079992 10 C 0.049082 11 H -0.043182 12 C -0.035103 13 H 0.011831 14 C -0.035098 15 H 0.011830 16 C 0.049088 17 H -0.043183 18 C 0.091033 19 H -0.042335 20 H -0.040329 21 C 0.091033 22 H -0.042335 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.364069 3 C 0.364076 5 C 0.666430 6 O -0.688288 7 O -0.688287 10 C 0.005899 12 C -0.023272 14 C -0.023268 16 C 0.005905 18 C 0.008369 21 C 0.008369 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0004 XXXZ= -5.4137 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8156 YYZZ= -128.5711 XXYZ= 0.0002 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066321045D+02 E-N=-2.515053795376D+03 KE= 4.960199758440D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8831 0.0013 0.0014 0.0014 8.7550 9.7031 Low frequencies --- 82.0111 179.8690 221.6560 Diagonal vibrational polarizability: 11.8386790 3.6652843 7.4611199 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0110 179.8644 221.6556 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 2 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 3 6 -0.03 0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 4 1 -0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 5 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 6 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 7 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 8 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 9 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 10 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 11 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 13 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 14 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 15 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 16 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 17 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 18 6 0.00 -0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 19 1 0.10 -0.22 0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 20 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 21 6 0.00 -0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 22 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 0.38 0.17 0.22 23 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 4 5 6 A A A Frequencies -- 223.0783 340.8102 349.4031 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 2 1 -0.14 -0.01 -0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 3 6 0.00 0.00 -0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 4 1 -0.14 0.01 -0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 5 6 -0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 0.02 6 8 0.10 0.02 0.20 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 0.10 -0.02 0.19 -0.21 0.04 -0.10 -0.07 0.00 0.01 8 1 -0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 0.02 9 1 0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 0.02 10 6 0.02 0.00 -0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 11 1 0.02 0.00 -0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 12 6 -0.20 0.00 -0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 13 1 -0.44 0.00 -0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 14 6 -0.20 0.00 -0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 15 1 -0.44 0.00 -0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 16 6 0.02 0.00 -0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 17 1 0.02 0.00 -0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 18 6 0.09 0.00 0.04 0.04 0.16 0.04 0.09 0.00 0.13 19 1 0.21 0.00 0.04 0.16 0.12 0.06 0.34 0.00 0.15 20 1 0.02 0.00 0.14 0.04 0.26 0.12 -0.05 0.00 0.35 21 6 0.09 0.00 0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 22 1 0.21 0.00 0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 23 1 0.02 0.00 0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 7 8 9 A A A Frequencies -- 408.3578 482.8100 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.05 0.03 0.00 -0.10 0.09 0.04 0.08 2 1 0.15 0.04 0.06 0.04 -0.04 -0.09 0.21 -0.03 0.12 3 6 -0.08 0.07 -0.05 0.03 0.00 -0.10 -0.09 0.04 -0.08 4 1 -0.15 0.04 -0.06 0.04 0.04 -0.09 -0.21 -0.03 -0.12 5 6 0.00 0.04 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 6 8 -0.05 0.10 0.06 0.16 0.01 0.05 -0.10 0.07 0.03 7 8 0.05 0.10 -0.06 0.16 -0.01 0.05 0.10 0.07 -0.03 8 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 9 1 0.00 -0.02 0.00 0.14 0.00 -0.15 0.00 -0.13 0.00 10 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 -0.03 -0.05 -0.16 11 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 -0.06 -0.06 0.05 12 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 -0.16 -0.14 13 1 -0.52 0.00 -0.09 0.49 0.00 0.03 0.29 -0.03 -0.22 14 6 0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 -0.16 0.14 15 1 0.52 0.00 0.09 0.49 0.00 0.03 -0.29 -0.03 0.22 16 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 0.03 -0.05 0.16 17 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 0.06 -0.06 -0.05 18 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 -0.04 0.08 0.04 19 1 0.05 -0.12 -0.02 -0.14 0.02 0.06 -0.30 0.09 0.03 20 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 0.10 0.07 -0.19 21 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 0.04 0.08 -0.04 22 1 -0.05 -0.12 0.02 -0.14 -0.02 0.06 0.30 0.09 -0.03 23 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 -0.10 0.07 0.19 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9137 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.19 0.06 -0.09 -0.06 -0.04 -0.01 -0.05 2 1 0.07 0.17 0.10 0.00 -0.05 -0.08 -0.02 -0.05 -0.03 3 6 0.08 0.05 0.19 -0.06 -0.09 0.06 -0.04 0.01 -0.05 4 1 0.07 -0.17 0.10 0.00 -0.05 0.08 -0.02 0.05 -0.03 5 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 -0.03 6 8 -0.01 -0.01 -0.03 -0.04 0.07 0.03 0.00 0.06 0.01 7 8 -0.01 0.01 -0.03 0.04 0.07 -0.03 0.00 -0.06 0.01 8 1 0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 10 6 0.02 0.30 0.00 -0.15 -0.07 0.03 0.01 -0.03 -0.01 11 1 0.06 0.30 0.04 -0.13 -0.06 -0.16 0.01 -0.03 -0.01 12 6 0.04 0.01 -0.23 0.16 0.10 0.07 0.13 0.00 0.03 13 1 -0.23 -0.22 -0.10 0.38 0.09 0.10 -0.66 0.03 -0.05 14 6 0.04 -0.01 -0.23 -0.16 0.10 -0.07 0.13 0.00 0.03 15 1 -0.23 0.22 -0.10 -0.38 0.09 -0.10 -0.66 -0.03 -0.05 16 6 0.02 -0.30 0.00 0.15 -0.07 -0.03 0.01 0.03 -0.01 17 1 0.06 -0.30 0.04 0.13 -0.06 0.16 0.01 0.03 -0.01 18 6 -0.12 -0.04 0.07 0.17 -0.08 -0.08 -0.07 0.01 0.03 19 1 0.04 0.03 0.05 0.12 0.02 -0.12 0.03 -0.01 0.05 20 1 -0.09 0.09 0.11 0.28 0.01 -0.19 -0.09 0.06 0.11 21 6 -0.12 0.04 0.07 -0.17 -0.08 0.08 -0.07 -0.01 0.03 22 1 0.04 -0.03 0.05 -0.12 0.02 0.12 0.03 0.01 0.05 23 1 -0.09 -0.09 0.11 -0.28 0.01 0.19 -0.09 -0.06 0.11 13 14 15 A A A Frequencies -- 744.3299 791.6759 812.5852 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8487 4.4203 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 2 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 3 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 4 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 5 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 6 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 7 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 8 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 9 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 10 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 11 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 12 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 13 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 14 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 15 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 16 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 17 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 18 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 19 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 20 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 21 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 22 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 23 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 17 18 A A A Frequencies -- 834.7069 859.3932 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 2 1 -0.05 -0.13 -0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 3 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 4 1 -0.05 0.13 -0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 5 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 6 8 0.00 -0.03 0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 7 8 0.00 0.03 0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 8 1 -0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 0.02 9 1 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 10 6 -0.03 0.12 0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 11 1 -0.08 0.12 0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 12 6 0.00 0.01 0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 13 1 -0.04 -0.02 0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 14 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 15 1 -0.04 0.02 0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 16 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 0.11 0.03 0.00 17 1 -0.08 -0.12 0.11 0.06 0.15 0.00 0.45 0.03 0.01 18 6 0.02 -0.09 -0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 19 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 20 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 21 6 0.02 0.09 -0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 22 1 0.37 0.35 0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 23 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 19 20 21 A A A Frequencies -- 916.2201 959.8045 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2335 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 2 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 3 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 4 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 5 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 6 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 7 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 8 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 10 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 11 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 12 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 13 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 14 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 15 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 16 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 17 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 18 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 19 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 20 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 21 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 22 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 23 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 22 23 24 A A A Frequencies -- 997.5419 999.6201 1003.2433 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1189 9.9722 3.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 2 1 0.39 -0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 3 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 4 1 -0.39 -0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 5 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 6 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 7 8 0.05 -0.11 -0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 8 1 0.00 0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 9 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 10 6 0.05 0.05 0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 11 1 0.17 0.05 0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 12 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 13 1 -0.08 0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 14 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 15 1 0.08 0.05 0.11 0.07 -0.04 0.00 0.10 0.17 0.26 16 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 17 1 -0.17 0.05 -0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 18 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 19 1 0.25 0.02 -0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 20 1 -0.14 -0.01 0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 21 6 0.00 -0.01 0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 22 1 -0.25 0.02 0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 23 1 0.14 -0.01 -0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 25 26 27 A A A Frequencies -- 1035.0225 1050.6208 1055.8822 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1449 8.9830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.11 -0.10 0.13 -0.10 0.02 -0.06 0.11 -0.05 2 1 -0.11 -0.27 -0.04 0.20 -0.36 0.13 0.01 0.22 -0.09 3 6 0.10 -0.11 0.10 0.13 0.10 0.02 -0.06 -0.11 -0.05 4 1 0.11 -0.27 0.04 0.20 0.36 0.13 0.01 -0.22 -0.09 5 6 0.00 -0.02 0.00 -0.05 0.00 0.06 -0.01 0.00 0.00 6 8 -0.04 0.04 0.01 -0.02 0.02 0.00 0.02 0.02 0.00 7 8 0.04 0.04 -0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 8 1 0.00 -0.08 0.00 -0.13 0.00 0.07 0.04 0.00 0.00 9 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 0.05 10 6 0.10 0.21 -0.05 -0.16 0.00 -0.02 -0.04 0.05 0.12 11 1 0.26 0.22 -0.16 -0.14 0.00 -0.06 -0.15 0.04 0.12 12 6 -0.03 -0.09 -0.08 0.03 0.00 0.01 0.01 -0.01 -0.05 13 1 0.04 -0.18 -0.01 -0.13 0.02 -0.02 -0.04 -0.26 0.10 14 6 0.03 -0.09 0.08 0.03 0.00 0.01 0.01 0.01 -0.05 15 1 -0.04 -0.18 0.01 -0.13 -0.02 -0.02 -0.04 0.26 0.10 16 6 -0.10 0.21 0.05 -0.16 0.00 -0.02 -0.04 -0.05 0.12 17 1 -0.26 0.22 0.16 -0.14 0.00 -0.06 -0.15 -0.04 0.12 18 6 0.14 -0.03 -0.01 0.06 0.13 -0.04 0.04 0.15 -0.03 19 1 -0.05 0.02 -0.04 0.17 0.37 -0.12 0.06 0.05 0.02 20 1 0.25 0.01 -0.15 -0.06 -0.07 -0.01 0.21 0.45 -0.08 21 6 -0.14 -0.03 0.01 0.06 -0.13 -0.04 0.04 -0.15 -0.03 22 1 0.05 0.02 0.04 0.17 -0.37 -0.12 0.06 -0.05 0.02 23 1 -0.25 0.01 0.15 -0.06 0.07 -0.01 0.21 -0.45 -0.08 28 29 30 A A A Frequencies -- 1108.7001 1114.8397 1140.4482 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0130 0.1834 165.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 2 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 3 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 4 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 5 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 6 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 7 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 8 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 9 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 10 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 11 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 12 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 13 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 14 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 15 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 16 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 17 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 18 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 19 1 0.00 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 20 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 21 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 22 1 0.00 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 23 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 31 32 33 A A A Frequencies -- 1152.8559 1175.9758 1195.8854 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4133 112.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 2 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 3 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 4 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 5 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 6 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 7 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 8 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 9 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 10 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 11 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 12 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 13 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 14 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 15 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 16 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 17 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 18 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 19 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 20 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 21 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 22 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 23 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 34 35 36 A A A Frequencies -- 1212.2294 1223.0184 1262.4163 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 2 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 4 1 -0.02 0.02 0.01 0.01 0.09 0.03 -0.10 0.17 0.03 5 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 6 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 7 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 8 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 9 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 10 6 0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 11 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 12 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 14 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 16 6 0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.21 0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 18 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 0.04 19 1 0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 20 1 -0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 21 6 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 22 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 23 1 -0.10 0.06 0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 37 38 39 A A A Frequencies -- 1271.8316 1284.1747 1326.5216 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 2 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 3 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 4 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 5 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 7 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 8 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 9 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 10 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 11 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 12 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 13 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 14 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 15 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 16 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 17 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 18 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 19 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 20 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 21 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 22 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 23 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1344.2452 1357.9293 1359.2496 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5667 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 2 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 3 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 4 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 7 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 8 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 9 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 10 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 11 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 12 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 13 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 14 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 15 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 16 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 17 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 18 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 19 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 20 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 21 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 22 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 23 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.32 -0.11 43 44 45 A A A Frequencies -- 1369.1231 1377.1697 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 2 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 3 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 4 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 7 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 8 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 10 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 11 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 12 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 13 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 14 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 15 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 16 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 17 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 18 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 19 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 20 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 21 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 22 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 23 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 46 47 48 A A A Frequencies -- 1429.9336 1457.1113 1517.7677 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 2 1 0.35 -0.18 0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 3 6 0.04 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 4 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 0.04 0.01 0.01 5 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 6 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 7 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 8 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 9 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 11 1 0.00 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 12 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 14 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 16 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 17 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 18 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 19 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 20 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 21 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 22 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 23 1 0.01 -0.07 0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 49 50 51 A A A Frequencies -- 1536.8577 1580.6849 1693.7265 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 2 1 0.03 -0.01 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 4 1 0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.70 0.00 -0.05 -0.04 0.00 0.00 9 1 0.00 0.00 -0.01 0.16 0.00 -0.69 -0.01 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 11 1 0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 0.28 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.41 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 17 1 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 0.28 18 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 0.01 20 1 -0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 21 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 -0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 0.01 23 1 -0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 52 53 54 A A A Frequencies -- 3017.0881 3042.4293 3046.0026 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7852 1.1448 32.8104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 2 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 4 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 5 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 18 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 19 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 20 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 21 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 22 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 23 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 55 56 57 A A A Frequencies -- 3055.9048 3061.7879 3075.8363 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0192 102.5450 88.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 2 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 3 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 4 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 5 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 9 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 18 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 19 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 20 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 21 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 22 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 23 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 58 59 60 A A A Frequencies -- 3093.4877 3098.4030 3099.9984 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4491 68.3985 10.5908 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 0.01 2 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 10 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 11 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 16 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 17 1 0.00 -0.30 0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 18 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 0.01 19 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 20 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 21 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 22 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 23 1 0.47 0.21 0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 61 62 63 A A A Frequencies -- 3113.2458 3185.5565 3207.7026 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 13 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 14 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 15 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 18 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378991552.735741703.80652 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150371D-76 -76.822835 -176.891114 Total V=0 0.147907D+16 15.169990 34.930192 Vib (Bot) 0.372530D-90 -90.428838 -208.220095 Vib (Bot) 1 0.251038D+01 0.399739 0.920434 Vib (Bot) 2 0.111673D+01 0.047949 0.110406 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121546 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366426D+02 1.563986 3.601211 Vib (V=0) 1 0.305969D+01 0.485677 1.118313 Vib (V=0) 2 0.172356D+01 0.236425 0.544389 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055735 0.000082047 -0.000013919 2 1 0.000008453 0.000006767 0.000005174 3 6 0.000055532 -0.000082273 -0.000014518 4 1 0.000008396 -0.000006951 0.000004995 5 6 0.000004817 -0.000000779 -0.000061596 6 8 -0.000045003 -0.000011709 0.000043939 7 8 -0.000045705 0.000012574 0.000043220 8 1 -0.000010220 0.000000209 -0.000002618 9 1 -0.000015904 -0.000000112 0.000024719 10 6 -0.000001710 0.000024224 -0.000058918 11 1 -0.000002435 -0.000015225 0.000005311 12 6 -0.000001378 -0.000043848 0.000021246 13 1 -0.000001178 0.000011042 0.000005563 14 6 -0.000001067 0.000043501 0.000021099 15 1 -0.000001159 -0.000010927 0.000005498 16 6 -0.000002192 -0.000023919 -0.000058528 17 1 -0.000002346 0.000015264 0.000005304 18 6 0.000011505 -0.000032195 0.000011049 19 1 -0.000003071 0.000002682 0.000004493 20 1 -0.000009731 0.000003290 -0.000003616 21 6 0.000011470 0.000032335 0.000011336 22 1 -0.000003096 -0.000002705 0.000004429 23 1 -0.000009710 -0.000003291 -0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082273 RMS 0.000026894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066775 RMS 0.000011608 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015079 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R2 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R3 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R6 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R7 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R8 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R9 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R10 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R11 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R12 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R15 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R16 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R17 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R18 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R19 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R20 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R23 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R24 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R25 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 A1 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A2 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A3 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A4 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A5 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A6 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A13 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A14 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A15 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A16 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A17 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A18 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A22 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A23 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A24 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A25 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A26 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A27 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A32 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A33 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A34 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A35 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A36 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A37 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A38 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A39 1.91180 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A41 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A44 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A45 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A47 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A48 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A49 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A50 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.02534 0.00000 0.00000 0.00008 0.00008 2.02542 D3 -2.12053 0.00000 0.00000 0.00002 0.00002 -2.12052 D4 -2.02541 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D6 2.13727 0.00000 0.00000 -0.00003 -0.00003 2.13724 D7 2.12048 0.00000 0.00000 0.00003 0.00003 2.12052 D8 -2.13733 0.00000 0.00000 0.00009 0.00009 -2.13724 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -2.30598 0.00001 0.00000 0.00036 0.00036 -2.30562 D11 -0.22447 0.00000 0.00000 0.00037 0.00037 -0.22410 D12 1.86419 0.00001 0.00000 0.00044 0.00044 1.86462 D13 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D14 -1.03107 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D15 1.06477 0.00000 0.00000 0.00004 0.00004 1.06481 D16 0.94627 0.00000 0.00000 0.00001 0.00001 0.94628 D17 3.10407 0.00000 0.00000 -0.00010 -0.00010 3.10397 D18 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D19 -1.09628 0.00000 0.00000 -0.00004 -0.00004 -1.09632 D20 1.06152 0.00000 0.00000 -0.00015 -0.00015 1.06137 D21 -3.12583 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D22 0.22453 0.00000 0.00000 -0.00043 -0.00043 0.22410 D23 2.30604 -0.00001 0.00000 -0.00041 -0.00041 2.30563 D24 -1.86413 -0.00001 0.00000 -0.00049 -0.00049 -1.86462 D25 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D26 -0.94624 0.00000 0.00000 -0.00004 -0.00004 -0.94628 D27 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D28 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D29 -3.09428 0.00000 0.00000 -0.00005 -0.00005 -3.09433 D30 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D31 -1.06149 0.00000 0.00000 0.00012 0.00012 -1.06137 D32 1.09632 0.00000 0.00000 0.00001 0.00001 1.09633 D33 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12585 D34 -0.37486 0.00001 0.00000 0.00068 0.00068 -0.37417 D35 1.73775 0.00000 0.00000 0.00063 0.00063 1.73839 D36 -2.43388 -0.00001 0.00000 0.00038 0.00038 -2.43351 D37 0.37483 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D38 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D39 2.43386 0.00001 0.00000 -0.00035 -0.00035 2.43351 D40 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D41 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D42 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D43 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D44 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D45 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D46 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D47 1.04198 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00010 0.00010 3.07871 D49 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D50 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D51 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 0.95471 0.00001 0.00000 0.00006 0.00006 0.95478 D53 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D54 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D55 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D59 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D60 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D61 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D62 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D63 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D64 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D65 -1.04197 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D66 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D67 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D68 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D69 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D70 -0.95470 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D71 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D72 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D73 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D76 2.10438 0.00000 0.00000 0.00002 0.00002 2.10441 D77 2.10974 0.00000 0.00000 -0.00003 -0.00003 2.10971 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -2.06905 0.00000 0.00000 -0.00001 -0.00001 -2.06907 D80 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D81 2.06903 0.00000 0.00000 0.00004 0.00004 2.06907 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.097851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5538 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.425 -DE/DX = 0.0001 ! ! R4 R(1,16) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0971 -DE/DX = 0.0 ! ! R6 R(3,6) 1.425 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.5493 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4135 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4135 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0968 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,12) 1.511 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5573 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0866 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3387 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0866 -DE/DX = 0.0 ! ! R18 R(14,16) 1.511 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9964 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.2746 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.3558 -DE/DX = 0.0 ! ! A4 A(3,1,7) 104.9215 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.5188 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.7501 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.9965 -DE/DX = 0.0 ! ! A8 A(1,3,6) 104.9214 -DE/DX = 0.0 ! ! A9 A(1,3,10) 109.5188 -DE/DX = 0.0 ! ! A10 A(4,3,6) 107.2742 -DE/DX = 0.0 ! ! A11 A(4,3,10) 109.3554 -DE/DX = 0.0 ! ! A12 A(6,3,10) 113.7509 -DE/DX = 0.0 ! ! A13 A(6,5,7) 108.0349 -DE/DX = 0.0 ! ! A14 A(6,5,8) 110.5277 -DE/DX = 0.0 ! ! A15 A(6,5,9) 108.8075 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.5273 -DE/DX = 0.0 ! ! A17 A(7,5,9) 108.8077 -DE/DX = 0.0 ! ! A18 A(8,5,9) 110.0784 -DE/DX = 0.0 ! ! A19 A(3,6,5) 108.7575 -DE/DX = 0.0 ! ! A20 A(1,7,5) 108.7576 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.7826 -DE/DX = 0.0 ! ! A22 A(3,10,12) 108.8347 -DE/DX = 0.0 ! ! A23 A(3,10,21) 106.0766 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.5826 -DE/DX = 0.0 ! ! A25 A(11,10,21) 111.069 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.2596 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.5123 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4405 -DE/DX = 0.0 ! ! A29 A(13,12,14) 124.0472 -DE/DX = 0.0 ! ! A30 A(12,14,15) 124.0472 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4405 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.5123 -DE/DX = 0.0 ! ! A33 A(1,16,14) 108.8342 -DE/DX = 0.0 ! ! A34 A(1,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(1,16,18) 106.0768 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.5825 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.2598 -DE/DX = 0.0 ! ! A38 A(17,16,18) 111.0691 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.5384 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.3728 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8462 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9801 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.3728 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.5384 -DE/DX = 0.0 ! ! A47 A(10,21,23) 109.2238 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8463 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.98 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0016 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 116.0436 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -121.4975 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -116.0472 -DE/DX = 0.0 ! ! D5 D(7,1,3,6) -0.002 -DE/DX = 0.0 ! ! D6 D(7,1,3,10) 122.4568 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) 121.4948 -DE/DX = 0.0 ! ! D8 D(16,1,3,6) -122.46 -DE/DX = 0.0 ! ! D9 D(16,1,3,10) -0.0012 -DE/DX = 0.0 ! ! D10 D(2,1,7,5) -132.1231 -DE/DX = 0.0 ! ! D11 D(3,1,7,5) -12.8614 -DE/DX = 0.0 ! ! D12 D(16,1,7,5) 106.81 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) 177.2911 -DE/DX = 0.0 ! ! D14 D(2,1,16,17) -59.076 -DE/DX = 0.0 ! ! D15 D(2,1,16,18) 61.0066 -DE/DX = 0.0 ! ! D16 D(3,1,16,14) 54.2173 -DE/DX = 0.0 ! ! D17 D(3,1,16,17) 177.8502 -DE/DX = 0.0 ! ! D18 D(3,1,16,18) -62.0672 -DE/DX = 0.0 ! ! D19 D(7,1,16,14) -62.8124 -DE/DX = 0.0 ! ! D20 D(7,1,16,17) 60.8205 -DE/DX = 0.0 ! ! D21 D(7,1,16,18) -179.097 -DE/DX = 0.0 ! ! D22 D(1,3,6,5) 12.8647 -DE/DX = 0.0 ! ! D23 D(4,3,6,5) 132.1263 -DE/DX = 0.0 ! ! D24 D(10,3,6,5) -106.807 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) -177.8489 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -54.2156 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) 62.0687 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) 59.0774 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) -177.2893 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) -61.005 -DE/DX = 0.0 ! ! D31 D(6,3,10,11) -60.8189 -DE/DX = 0.0 ! ! D32 D(6,3,10,12) 62.8144 -DE/DX = 0.0 ! ! D33 D(6,3,10,21) 179.0988 -DE/DX = 0.0 ! ! D34 D(7,5,6,3) -21.4777 -DE/DX = 0.0 ! ! D35 D(8,5,6,3) 99.5659 -DE/DX = 0.0 ! ! D36 D(9,5,6,3) -139.4513 -DE/DX = 0.0 ! ! D37 D(6,5,7,1) 21.4764 -DE/DX = 0.0 ! ! D38 D(8,5,7,1) -99.5675 -DE/DX = 0.0 ! ! D39 D(9,5,7,1) 139.4497 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -122.8249 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 57.1265 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -0.876 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.0753 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 122.2998 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.7489 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -61.9707 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 59.7009 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 176.391 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.7882 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.5402 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.1499 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.7011 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.3727 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.9372 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -179.9499 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) -0.0002 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0001 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 179.9498 -DE/DX = 0.0 ! ! D59 D(12,14,16,1) -57.1266 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.075 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.749 -DE/DX = 0.0 ! ! D62 D(15,14,16,1) 122.8245 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 0.8761 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -122.2999 -DE/DX = 0.0 ! ! D65 D(1,16,18,19) -59.7003 -DE/DX = 0.0 ! ! D66 D(1,16,18,20) -176.3904 -DE/DX = 0.0 ! ! D67 D(1,16,18,21) 61.9712 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -176.3717 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 66.9382 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7002 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 59.541 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -57.149 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.7875 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) -0.0006 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.8803 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.5723 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.879 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.0007 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -118.5481 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.5738 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 118.5465 -DE/DX = 0.0 ! ! 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MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:41:08 2017.