Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=f ull gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity pop=full gfpri nt ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=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=1,24=100,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60976 0.79268 0. C -1.10705 0.34046 1.23852 C -1.10693 -1.07066 1.23854 C -0.60956 -1.52284 0.00005 H 0.1939 -0.36505 -1.72803 H -0.4469 1.81886 -0.28443 H -1.50709 0.96531 2.01941 H -1.5069 -1.69554 2.01944 H -0.44677 -2.54899 -0.28448 C 0.15088 -0.36504 -0.63015 C -2.32394 -1.06336 -1.17813 C -2.32402 0.33292 -1.17808 C -3.32584 1.09959 -0.38913 C -4.27251 0.30138 0.4576 C -4.27236 -1.03224 0.4576 C -3.32552 -1.83025 -0.38915 H -1.8901 -1.61243 -2.01868 H -1.89038 0.88208 -2.0187 H -4.96005 0.89845 1.06155 H -4.95977 -1.62947 1.06156 O -3.39519 2.31149 -0.42601 O -3.3946 -3.04217 -0.426 H 1.20758 -0.36494 -0.28568 Add virtual bond connecting atoms C11 and C4 Dist= 4.03D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0772 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5218 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1302 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0772 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4091 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0772 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5218 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1303 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(10,23) 1.1114 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3963 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.4879 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0937 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4879 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5001 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.2144 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3336 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0927 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.5001 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.0927 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.2144 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 126.2362 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.2282 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.632 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 122.6689 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 100.4419 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 90.5174 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7176 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 125.5961 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 125.4584 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.7176 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 125.4582 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 125.5963 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 126.2386 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.2294 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 97.6323 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 122.6721 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 100.4276 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 90.5161 calculate D2E/DX2 analytically ! ! A19 A(1,10,4) 99.0645 calculate D2E/DX2 analytically ! ! A20 A(1,10,5) 115.6796 calculate D2E/DX2 analytically ! ! A21 A(1,10,23) 110.2917 calculate D2E/DX2 analytically ! ! A22 A(4,10,5) 115.6806 calculate D2E/DX2 analytically ! ! A23 A(4,10,23) 110.2919 calculate D2E/DX2 analytically ! ! A24 A(5,10,23) 105.8111 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 102.4572 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 97.8908 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 89.859 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 121.0224 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.1369 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 114.5694 calculate D2E/DX2 analytically ! ! A31 A(1,12,11) 102.4625 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 97.8962 calculate D2E/DX2 analytically ! ! A33 A(1,12,18) 89.8641 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 121.0192 calculate D2E/DX2 analytically ! ! A35 A(11,12,18) 120.1357 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 114.5673 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 116.745 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 122.4486 calculate D2E/DX2 analytically ! ! A39 A(14,13,21) 120.8035 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 122.1435 calculate D2E/DX2 analytically ! ! A41 A(13,14,19) 114.7282 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 123.1266 calculate D2E/DX2 analytically ! ! A43 A(14,15,16) 122.1433 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 123.1266 calculate D2E/DX2 analytically ! ! A45 A(16,15,20) 114.7283 calculate D2E/DX2 analytically ! ! A46 A(11,16,15) 116.7446 calculate D2E/DX2 analytically ! ! A47 A(11,16,22) 122.4496 calculate D2E/DX2 analytically ! ! A48 A(15,16,22) 120.8029 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -177.0163 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 8.2374 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -18.9048 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) 166.3489 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 74.0237 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -100.7226 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,4) 28.2161 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,5) 152.5239 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,23) -87.4685 calculate D2E/DX2 analytically ! ! D10 D(6,1,10,4) -172.7126 calculate D2E/DX2 analytically ! ! D11 D(6,1,10,5) -48.4048 calculate D2E/DX2 analytically ! ! D12 D(6,1,10,23) 71.6029 calculate D2E/DX2 analytically ! ! D13 D(12,1,10,4) -69.9391 calculate D2E/DX2 analytically ! ! D14 D(12,1,10,5) 54.3687 calculate D2E/DX2 analytically ! ! D15 D(12,1,10,23) 174.3764 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,11) -68.8282 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 55.4675 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) 170.2651 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,11) 162.0378 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -73.6665 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 41.1311 calculate D2E/DX2 analytically ! ! D22 D(10,1,12,11) 38.6323 calculate D2E/DX2 analytically ! ! D23 D(10,1,12,13) 162.928 calculate D2E/DX2 analytically ! ! D24 D(10,1,12,18) -82.2744 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0008 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) -174.754 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 174.7561 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,8) 0.0013 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,9) 177.0341 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 18.9039 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -74.0235 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,9) -8.2202 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,10) -166.3503 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,11) 100.7223 calculate D2E/DX2 analytically ! ! D35 D(3,4,10,1) -28.2159 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,5) -152.523 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,23) 87.4685 calculate D2E/DX2 analytically ! ! D38 D(9,4,10,1) 172.6951 calculate D2E/DX2 analytically ! ! D39 D(9,4,10,5) 48.3881 calculate D2E/DX2 analytically ! ! D40 D(9,4,10,23) -71.6205 calculate D2E/DX2 analytically ! ! D41 D(11,4,10,1) 69.9392 calculate D2E/DX2 analytically ! ! D42 D(11,4,10,5) -54.3678 calculate D2E/DX2 analytically ! ! D43 D(11,4,10,23) -174.3764 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 68.8251 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,16) -55.4704 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,17) -170.269 calculate D2E/DX2 analytically ! ! D47 D(9,4,11,12) -162.0429 calculate D2E/DX2 analytically ! ! D48 D(9,4,11,16) 73.6616 calculate D2E/DX2 analytically ! ! D49 D(9,4,11,17) -41.137 calculate D2E/DX2 analytically ! ! D50 D(10,4,11,12) -38.6364 calculate D2E/DX2 analytically ! ! D51 D(10,4,11,16) -162.9319 calculate D2E/DX2 analytically ! ! D52 D(10,4,11,17) 82.2695 calculate D2E/DX2 analytically ! ! D53 D(4,11,12,1) 0.0018 calculate D2E/DX2 analytically ! ! D54 D(4,11,12,13) -107.2798 calculate D2E/DX2 analytically ! ! D55 D(4,11,12,18) 97.2108 calculate D2E/DX2 analytically ! ! D56 D(16,11,12,1) 107.2743 calculate D2E/DX2 analytically ! ! D57 D(16,11,12,13) -0.0073 calculate D2E/DX2 analytically ! ! D58 D(16,11,12,18) -155.5167 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,1) -97.1981 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) 155.5203 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) 0.0109 calculate D2E/DX2 analytically ! ! D62 D(4,11,16,15) 106.3309 calculate D2E/DX2 analytically ! ! D63 D(4,11,16,22) -74.2895 calculate D2E/DX2 analytically ! ! D64 D(12,11,16,15) -3.392 calculate D2E/DX2 analytically ! ! D65 D(12,11,16,22) 175.9876 calculate D2E/DX2 analytically ! ! D66 D(17,11,16,15) -160.1929 calculate D2E/DX2 analytically ! ! D67 D(17,11,16,22) 19.1866 calculate D2E/DX2 analytically ! ! D68 D(1,12,13,14) -106.3297 calculate D2E/DX2 analytically ! ! D69 D(1,12,13,21) 74.2895 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) 3.4023 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,21) -175.9786 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 160.1863 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,21) -19.1946 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) -3.4394 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,19) 177.029 calculate D2E/DX2 analytically ! ! D76 D(21,13,14,15) 175.9523 calculate D2E/DX2 analytically ! ! D77 D(21,13,14,19) -3.5792 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,16) -0.0008 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,20) -179.492 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,16) 179.4911 calculate D2E/DX2 analytically ! ! D81 D(19,14,15,20) -0.0002 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) 3.4373 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,22) -175.9532 calculate D2E/DX2 analytically ! ! D84 D(20,15,16,11) -177.0318 calculate D2E/DX2 analytically ! ! D85 D(20,15,16,22) 3.5777 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609756 0.792683 0.000000 2 6 0 -1.107046 0.340456 1.238517 3 6 0 -1.106933 -1.070656 1.238538 4 6 0 -0.609558 -1.522837 0.000051 5 1 0 0.193904 -0.365050 -1.728030 6 1 0 -0.446895 1.818860 -0.284427 7 1 0 -1.507093 0.965306 2.019408 8 1 0 -1.506899 -1.695544 2.019441 9 1 0 -0.446767 -2.548986 -0.284476 10 6 0 0.150879 -0.365038 -0.630152 11 6 0 -2.323938 -1.063359 -1.178130 12 6 0 -2.324015 0.332918 -1.178084 13 6 0 -3.325837 1.099595 -0.389133 14 6 0 -4.272507 0.301380 0.457596 15 6 0 -4.272359 -1.032244 0.457598 16 6 0 -3.325518 -1.830252 -0.389147 17 1 0 -1.890095 -1.612428 -2.018681 18 1 0 -1.890381 0.882078 -2.018703 19 1 0 -4.960054 0.898451 1.061552 20 1 0 -4.959771 -1.629466 1.061557 21 8 0 -3.395193 2.311492 -0.426009 22 8 0 -3.394603 -3.042169 -0.426000 23 1 0 1.207583 -0.364941 -0.285680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409160 0.000000 3 C 2.291985 1.411112 0.000000 4 C 2.315520 2.291976 1.409149 0.000000 5 H 2.229866 3.315209 3.315205 2.229862 0.000000 6 H 1.077247 2.222799 3.332323 3.357726 2.695195 7 H 2.216534 1.077156 2.216986 3.327796 4.325105 8 H 3.327804 2.216985 1.077157 2.216525 4.325099 9 H 3.357714 3.332319 2.222802 1.077236 2.695159 10 C 1.521833 2.360513 2.360506 1.521814 1.098721 11 C 2.787706 3.048230 2.705816 2.130335 2.670122 12 C 2.130246 2.705740 3.048175 2.787686 2.670115 13 C 2.760927 2.854570 3.504688 3.795627 4.040595 14 C 3.723777 3.260599 3.537402 4.117561 5.016963 15 C 4.117574 3.537421 3.260562 3.723727 5.016934 16 C 3.795601 3.504694 2.854551 2.760873 4.040514 17 H 3.391003 3.877662 3.393573 2.392296 2.446116 18 H 2.392311 3.393590 3.877703 3.391090 2.446234 19 H 4.479193 3.897223 4.330733 5.090799 5.995122 20 H 5.090809 4.330750 3.897172 4.479120 5.995074 21 O 3.201082 3.448369 4.409736 4.758505 4.662698 22 O 4.758460 4.409726 3.448331 3.200994 4.662578 23 H 2.173575 2.859767 2.859765 2.173561 1.762929 6 7 8 9 10 6 H 0.000000 7 H 2.675861 0.000000 8 H 4.333873 2.660850 0.000000 9 H 4.367846 4.333869 2.675869 0.000000 10 C 2.290474 3.396889 3.396883 2.290481 0.000000 11 C 3.553756 3.873883 3.360308 2.555284 2.629192 12 C 2.555431 3.360243 3.873823 3.553585 2.629158 13 C 2.969278 3.021081 4.113705 4.648886 3.780317 14 C 4.181943 3.244622 3.751753 4.828203 4.603656 15 C 4.828413 3.751820 3.244548 4.181666 4.603629 16 C 4.649027 4.113751 3.021062 2.968963 3.780248 17 H 4.106604 4.805993 4.057114 2.442909 2.765786 18 H 2.443138 4.057114 4.806017 4.106551 2.765884 19 H 4.798689 3.583978 4.423872 5.836641 5.529910 20 H 5.836838 4.423947 3.583885 4.798388 5.529864 21 O 2.992523 3.370045 5.059863 5.686607 4.447484 22 O 5.686706 5.059898 3.370016 2.992156 4.447376 23 H 2.739760 3.801638 3.801644 2.739877 1.111433 11 12 13 14 15 11 C 0.000000 12 C 1.396277 0.000000 13 C 2.510914 1.487913 0.000000 14 C 2.887046 2.544222 1.500094 0.000000 15 C 2.544193 2.887069 2.481450 1.333624 0.000000 16 C 1.487878 2.510923 2.929847 2.481455 1.500101 17 H 1.093720 2.163160 3.474457 3.933255 3.484789 18 H 2.163160 1.093735 2.182509 3.484794 3.933257 19 H 3.976680 3.504925 2.194450 1.092693 2.136649 20 H 3.504895 3.976701 3.496000 2.136649 1.092692 21 O 3.619792 2.372297 1.214440 2.364527 3.568018 22 O 2.372280 3.619807 4.142499 3.568021 2.364529 23 H 3.708894 3.708851 4.765235 5.570263 5.570235 16 17 18 19 20 16 C 0.000000 17 H 2.182491 0.000000 18 H 3.474450 2.494506 0.000000 19 H 3.496006 5.021653 4.348693 0.000000 20 H 2.194457 4.348686 5.021654 2.527917 0.000000 21 O 4.142494 4.494338 2.616172 2.580371 4.493541 22 O 1.214444 2.616168 4.494341 4.493544 2.580369 23 H 4.765170 3.762330 3.762420 6.438240 6.438193 21 22 23 21 O 0.000000 22 O 5.353661 0.000000 23 H 5.326212 5.326101 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665074 -1.157914 0.103350 2 6 0 -1.167784 -0.705687 1.341867 3 6 0 -1.167897 0.705425 1.341888 4 6 0 -1.665272 1.157606 0.103401 5 1 0 -2.468734 -0.000181 -1.624680 6 1 0 -1.827935 -2.184091 -0.181077 7 1 0 -0.767737 -1.330537 2.122758 8 1 0 -0.767931 1.330313 2.122791 9 1 0 -1.828063 2.183755 -0.181126 10 6 0 -2.425709 -0.000193 -0.526802 11 6 0 0.049108 0.698128 -1.074780 12 6 0 0.049185 -0.698149 -1.074734 13 6 0 1.051007 -1.464826 -0.285783 14 6 0 1.997677 -0.666611 0.560946 15 6 0 1.997529 0.667013 0.560948 16 6 0 1.050688 1.465021 -0.285797 17 1 0 -0.384735 1.247197 -1.915331 18 1 0 -0.384449 -1.247309 -1.915353 19 1 0 2.685224 -1.263682 1.164902 20 1 0 2.684941 1.264235 1.164907 21 8 0 1.120363 -2.676723 -0.322659 22 8 0 1.119773 2.676938 -0.322650 23 1 0 -3.482413 -0.000290 -0.182330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623207 1.0472724 0.6826386 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.146534237496 -2.188140072110 0.195302928807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.146534237496 -2.188140072110 0.195302928807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.146534237496 -2.188140072110 0.195302928807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.146534237496 -2.188140072110 0.195302928807 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.206792210010 -1.333555022921 2.535760869730 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.206792210010 -1.333555022921 2.535760869730 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.206792210010 -1.333555022921 2.535760869730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.206792210010 -1.333555022921 2.535760869730 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.207005378167 1.333060199937 2.535800553979 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.207005378167 1.333060199937 2.535800553979 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.207005378167 1.333060199937 2.535800553979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.207005378167 1.333060199937 2.535800553979 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.146907794660 2.187558583161 0.195399304840 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.146907794660 2.187558583161 0.195399304840 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.146907794660 2.187558583161 0.195399304840 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.146907794660 2.187558583161 0.195399304840 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.665231237153 -0.000341555872 -3.070200520603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.665231237153 -0.000341555872 -3.070200520603 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.454297194944 -4.127333523170 -0.342186205991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.454297194944 -4.127333523170 -0.342186205991 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.450813103963 -2.514350502203 4.011430999366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.450813103963 -2.514350502203 4.011430999366 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.451179011456 2.513927278536 4.011493360328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.451179011456 2.513927278536 4.011493360328 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.454537931845 4.126699207483 -0.342278802572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.454537931845 4.126699207483 -0.342278802572 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -4.583925770289 -0.000364243895 -0.995511773283 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -4.583925770289 -0.000364243895 -0.995511773283 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -4.583925770289 -0.000364243895 -0.995511773283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -4.583925770289 -0.000364243895 -0.995511773283 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.092800772268 1.319270548468 -2.031040120129 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.092800772268 1.319270548468 -2.031040120129 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.092800772268 1.319270548468 -2.031040120129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.092800772268 1.319270548468 -2.031040120129 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 0.092945914183 -1.319310587200 -2.030953192727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 0.092945914183 -1.319310587200 -2.030953192727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 0.092945914183 -1.319310587200 -2.030953192727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 0.092945914183 -1.319310587200 -2.030953192727 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 1.986114926569 -2.768120412901 -0.540051870461 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 40 SP 3 bf 117 - 120 1.986114926569 -2.768120412901 -0.540051870461 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 41 SP 1 bf 121 - 124 1.986114926569 -2.768120412901 -0.540051870461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 1.986114926569 -2.768120412901 -0.540051870461 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 3.775062174591 -1.259712916562 1.060034048311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 44 SP 3 bf 132 - 135 3.775062174591 -1.259712916562 1.060034048311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 45 SP 1 bf 136 - 139 3.775062174591 -1.259712916562 1.060034048311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 3.775062174591 -1.259712916562 1.060034048311 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 3.774782845652 1.260471207720 1.060037827763 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 48 SP 3 bf 147 - 150 3.774782845652 1.260471207720 1.060037827763 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 49 SP 1 bf 151 - 154 3.774782845652 1.260471207720 1.060037827763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 3.774782845652 1.260471207720 1.060037827763 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 1.985512874013 2.768488028440 -0.540078326627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 52 SP 3 bf 162 - 165 1.985512874013 2.768488028440 -0.540078326627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 53 SP 1 bf 166 - 169 1.985512874013 2.768488028440 -0.540078326627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 1.985512874013 2.768488028440 -0.540078326627 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.727043538085 2.356860700556 -3.619451310853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.727043538085 2.356860700556 -3.619451310853 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.726503732066 -2.357072476359 -3.619492884827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.726503732066 -2.357072476359 -3.619492884827 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 5.074337551144 -2.388013769165 2.201345484624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 5.074337551144 -2.388013769165 2.201345484624 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.073803423085 2.389057047575 2.201354933255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.073803423085 2.389057047575 2.201354933255 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 63 S 6 bf 184 - 184 2.117178453707 -5.058273862396 -0.609737411337 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 64 SP 3 bf 185 - 188 2.117178453707 -5.058273862396 -0.609737411337 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 65 SP 1 bf 189 - 192 2.117178453707 -5.058273862396 -0.609737411337 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 66 D 1 bf 193 - 198 2.117178453707 -5.058273862396 -0.609737411337 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 67 S 6 bf 199 - 199 2.116064922444 5.058679236070 -0.609720403802 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 68 SP 3 bf 200 - 203 2.116064922444 5.058679236070 -0.609720403802 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 69 SP 1 bf 204 - 207 2.116064922444 5.058679236070 -0.609720403802 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 70 D 1 bf 208 - 213 2.116064922444 5.058679236070 -0.609720403802 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.580806933839 -0.000547269586 -0.344554032836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.580806933839 -0.000547269586 -0.344554032836 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 784.5579281876 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.523284606 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.96D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 3.25D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.57D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 4.51D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 5.35D-10 3.17D-06. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 5.03D-13 1.03D-07. 9 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.78D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13274 -19.13274 -10.27512 -10.27511 -10.22605 Alpha occ. eigenvalues -- -10.22604 -10.21496 -10.21471 -10.21383 -10.20536 Alpha occ. eigenvalues -- -10.20481 -10.20423 -10.20373 -1.03889 -1.03700 Alpha occ. eigenvalues -- -0.88743 -0.83111 -0.77013 -0.72949 -0.72642 Alpha occ. eigenvalues -- -0.67976 -0.62082 -0.58476 -0.57880 -0.55118 Alpha occ. eigenvalues -- -0.53742 -0.49331 -0.48102 -0.46584 -0.46525 Alpha occ. eigenvalues -- -0.44853 -0.41758 -0.40911 -0.40887 -0.40016 Alpha occ. eigenvalues -- -0.39687 -0.39476 -0.39051 -0.38054 -0.36905 Alpha occ. eigenvalues -- -0.32907 -0.28957 -0.25762 -0.25423 -0.24484 Alpha occ. eigenvalues -- -0.24005 Alpha virt. eigenvalues -- -0.08536 -0.03704 -0.01379 0.04612 0.06771 Alpha virt. eigenvalues -- 0.07887 0.11062 0.12118 0.13360 0.13493 Alpha virt. eigenvalues -- 0.15414 0.15500 0.16403 0.17537 0.17762 Alpha virt. eigenvalues -- 0.19255 0.19308 0.21077 0.21742 0.25603 Alpha virt. eigenvalues -- 0.27251 0.29694 0.31689 0.33514 0.35180 Alpha virt. eigenvalues -- 0.36371 0.38196 0.44501 0.45076 0.48127 Alpha virt. eigenvalues -- 0.48246 0.50958 0.51845 0.52339 0.54319 Alpha virt. eigenvalues -- 0.55737 0.56204 0.57237 0.58360 0.60965 Alpha virt. eigenvalues -- 0.62044 0.62885 0.65997 0.66354 0.66859 Alpha virt. eigenvalues -- 0.67894 0.68822 0.73081 0.73821 0.74800 Alpha virt. eigenvalues -- 0.75815 0.77393 0.80065 0.80769 0.81785 Alpha virt. eigenvalues -- 0.82184 0.82714 0.83028 0.83926 0.84697 Alpha virt. eigenvalues -- 0.86285 0.87251 0.88614 0.89268 0.91801 Alpha virt. eigenvalues -- 0.92105 0.93446 0.95924 0.96489 0.98274 Alpha virt. eigenvalues -- 0.99103 1.02981 1.03839 1.05777 1.09555 Alpha virt. eigenvalues -- 1.10283 1.12280 1.15092 1.19440 1.22274 Alpha virt. eigenvalues -- 1.23256 1.25579 1.27151 1.28562 1.36294 Alpha virt. eigenvalues -- 1.39284 1.40491 1.42486 1.42716 1.44262 Alpha virt. eigenvalues -- 1.45117 1.46781 1.49264 1.52286 1.55806 Alpha virt. eigenvalues -- 1.56153 1.65322 1.66104 1.69029 1.69475 Alpha virt. eigenvalues -- 1.76977 1.78443 1.79592 1.83317 1.83923 Alpha virt. eigenvalues -- 1.85455 1.85882 1.89820 1.91563 1.91964 Alpha virt. eigenvalues -- 1.92650 1.93461 1.94704 1.98268 2.00369 Alpha virt. eigenvalues -- 2.02565 2.05831 2.06629 2.08714 2.08824 Alpha virt. eigenvalues -- 2.11753 2.12596 2.15274 2.20552 2.21499 Alpha virt. eigenvalues -- 2.23461 2.23927 2.26826 2.27331 2.31522 Alpha virt. eigenvalues -- 2.32071 2.34316 2.36879 2.41414 2.45152 Alpha virt. eigenvalues -- 2.47338 2.52447 2.57648 2.58258 2.60726 Alpha virt. eigenvalues -- 2.63072 2.63950 2.64374 2.65398 2.67881 Alpha virt. eigenvalues -- 2.68528 2.71601 2.79353 2.84768 2.90597 Alpha virt. eigenvalues -- 2.96410 2.97556 2.98909 3.04772 3.18898 Alpha virt. eigenvalues -- 3.26605 4.02195 4.07219 4.10364 4.20500 Alpha virt. eigenvalues -- 4.26775 4.31536 4.36272 4.41415 4.52834 Alpha virt. eigenvalues -- 4.59358 4.63100 4.69379 4.94653 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13274 -19.13274 -10.27512 -10.27511 -10.22605 1 1 C 1S -0.00004 -0.00001 -0.00005 0.00004 0.75644 2 2S -0.00020 -0.00002 0.00009 0.00015 0.03924 3 2PX 0.00000 -0.00002 -0.00017 -0.00003 0.00025 4 2PY -0.00002 -0.00002 0.00001 0.00008 0.00056 5 2PZ -0.00001 0.00000 -0.00005 0.00002 -0.00018 6 3S 0.00117 0.00013 -0.00224 -0.00142 -0.02096 7 3PX 0.00028 -0.00006 -0.00036 0.00013 -0.00239 8 3PY 0.00050 0.00017 -0.00144 -0.00119 -0.00627 9 3PZ 0.00020 -0.00007 -0.00103 -0.00039 -0.00130 10 4XX 0.00000 -0.00002 -0.00011 0.00005 -0.00657 11 4YY -0.00005 -0.00002 -0.00008 -0.00001 -0.00650 12 4ZZ -0.00006 -0.00001 -0.00006 0.00001 -0.00645 13 4XY 0.00000 -0.00001 -0.00004 0.00001 -0.00008 14 4XZ 0.00000 0.00001 -0.00003 -0.00004 0.00007 15 4YZ 0.00000 -0.00001 0.00002 0.00002 0.00012 16 2 C 1S 0.00000 -0.00001 -0.00024 -0.00007 0.00857 17 2S 0.00003 -0.00003 -0.00064 -0.00016 0.00014 18 2PX -0.00002 0.00000 -0.00014 -0.00009 0.00012 19 2PY 0.00002 0.00002 0.00006 -0.00002 0.00008 20 2PZ 0.00004 0.00002 0.00010 0.00000 0.00003 21 3S -0.00081 0.00037 0.00536 0.00076 0.00963 22 3PX 0.00019 -0.00003 0.00013 0.00000 -0.00180 23 3PY -0.00028 0.00006 0.00107 -0.00033 0.00113 24 3PZ 0.00032 -0.00007 -0.00210 -0.00038 -0.00450 25 4XX -0.00001 -0.00002 -0.00025 -0.00005 -0.00019 26 4YY -0.00003 0.00000 -0.00022 -0.00008 -0.00021 27 4ZZ -0.00001 -0.00002 -0.00013 -0.00002 -0.00028 28 4XY -0.00001 0.00000 0.00002 -0.00005 -0.00008 29 4XZ 0.00000 0.00000 0.00003 0.00001 -0.00012 30 4YZ 0.00001 0.00001 -0.00002 0.00002 -0.00005 31 3 C 1S -0.00001 0.00000 0.00020 -0.00015 -0.00727 32 2S -0.00004 0.00002 0.00054 -0.00037 -0.00014 33 2PX 0.00001 -0.00002 0.00010 -0.00013 -0.00011 34 2PY -0.00002 -0.00003 0.00006 0.00000 0.00008 35 2PZ 0.00000 0.00004 -0.00009 0.00003 -0.00003 36 3S 0.00061 -0.00065 -0.00476 0.00258 -0.00893 37 3PX -0.00008 0.00017 -0.00012 0.00004 0.00168 38 3PY -0.00015 0.00025 0.00111 -0.00007 0.00115 39 3PZ -0.00016 0.00028 0.00184 -0.00109 0.00416 40 4XX -0.00001 -0.00001 0.00021 -0.00013 0.00016 41 4YY 0.00001 -0.00003 0.00018 -0.00016 0.00019 42 4ZZ -0.00001 -0.00002 0.00012 -0.00006 0.00025 43 4XY 0.00000 0.00001 0.00003 0.00004 -0.00007 44 4XZ 0.00000 0.00000 -0.00002 0.00002 0.00011 45 4YZ -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 46 4 C 1S 0.00001 -0.00004 0.00006 0.00002 -0.64381 47 2S 0.00005 -0.00020 -0.00004 0.00017 -0.03355 48 2PX -0.00002 0.00000 0.00015 -0.00009 -0.00021 49 2PY 0.00001 0.00002 -0.00002 -0.00008 0.00050 50 2PZ 0.00000 -0.00001 0.00005 0.00001 0.00018 51 3S -0.00024 0.00115 0.00160 -0.00211 0.01854 52 3PX -0.00014 0.00025 0.00039 0.00000 0.00225 53 3PY -0.00001 -0.00052 -0.00093 0.00162 -0.00577 54 3PZ -0.00013 0.00016 0.00083 -0.00072 0.00121 55 4XX -0.00002 -0.00001 0.00012 0.00001 0.00555 56 4YY 0.00000 -0.00005 0.00007 -0.00003 0.00555 57 4ZZ 0.00000 -0.00006 0.00006 -0.00002 0.00545 58 4XY 0.00001 0.00000 -0.00005 0.00000 -0.00009 59 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 60 4YZ 0.00001 0.00000 0.00001 -0.00003 0.00010 61 5 H 1S 0.00002 0.00003 -0.00001 -0.00005 -0.00002 62 2S -0.00003 -0.00004 0.00007 0.00040 0.00001 63 6 H 1S 0.00003 0.00002 -0.00006 -0.00005 -0.00024 64 2S 0.00005 0.00004 -0.00057 -0.00047 0.00007 65 7 H 1S -0.00004 -0.00001 -0.00010 -0.00006 0.00002 66 2S -0.00004 -0.00001 0.00026 -0.00003 0.00086 67 8 H 1S 0.00001 -0.00004 0.00007 -0.00009 -0.00003 68 2S 0.00001 -0.00004 -0.00026 0.00006 -0.00080 69 9 H 1S 0.00001 0.00004 0.00003 -0.00007 0.00019 70 2S 0.00002 0.00006 0.00037 -0.00064 0.00011 71 10 C 1S 0.00001 0.00001 -0.00001 -0.00003 0.00118 72 2S 0.00004 0.00005 -0.00003 -0.00018 0.00004 73 2PX -0.00001 -0.00001 0.00001 0.00007 0.00001 74 2PY 0.00003 -0.00002 -0.00009 0.00002 -0.00031 75 2PZ -0.00002 -0.00002 0.00000 0.00002 0.00000 76 3S -0.00042 -0.00058 0.00033 0.00186 0.00065 77 3PX -0.00020 -0.00028 0.00012 0.00067 0.00017 78 3PY 0.00001 0.00000 -0.00006 0.00001 -0.00281 79 3PZ -0.00010 -0.00013 0.00016 0.00091 0.00016 80 4XX 0.00000 0.00000 0.00001 0.00004 -0.00002 81 4YY 0.00001 0.00001 0.00000 0.00000 -0.00005 82 4ZZ 0.00000 -0.00001 0.00000 0.00002 -0.00002 83 4XY 0.00001 0.00000 -0.00003 0.00001 0.00007 84 4XZ -0.00001 -0.00002 0.00001 0.00004 -0.00001 85 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00011 86 11 C 1S -0.00001 0.00006 -0.00103 0.00150 0.00014 87 2S -0.00006 0.00032 0.00034 -0.00038 0.00105 88 2PX 0.00005 -0.00004 -0.00003 -0.00015 0.00000 89 2PY -0.00009 -0.00005 0.00012 0.00009 0.00011 90 2PZ 0.00001 0.00005 0.00001 -0.00008 0.00000 91 3S 0.00255 -0.00311 -0.01020 0.00556 -0.00785 92 3PX 0.00030 -0.00095 -0.00298 0.00223 0.00228 93 3PY -0.00112 0.00140 0.00269 -0.00069 0.00235 94 3PZ 0.00064 -0.00143 -0.00306 0.00212 -0.00180 95 4XX 0.00001 0.00003 0.00015 -0.00023 0.00003 96 4YY 0.00004 0.00000 0.00016 -0.00023 0.00026 97 4ZZ 0.00001 0.00009 0.00016 -0.00025 0.00014 98 4XY 0.00002 0.00000 0.00013 -0.00015 0.00001 99 4XZ -0.00001 -0.00004 0.00002 -0.00001 0.00016 100 4YZ -0.00001 -0.00001 0.00007 -0.00008 0.00004 101 12 C 1S 0.00006 0.00001 0.00148 0.00104 -0.00016 102 2S 0.00033 0.00004 -0.00045 -0.00024 -0.00118 103 2PX -0.00005 0.00004 -0.00002 -0.00015 -0.00002 104 2PY 0.00002 0.00011 0.00008 -0.00013 0.00009 105 2PZ 0.00005 0.00002 -0.00003 -0.00008 0.00000 106 3S -0.00376 0.00145 0.01150 0.00165 0.00836 107 3PX -0.00099 -0.00001 0.00357 0.00104 -0.00234 108 3PY -0.00168 0.00062 0.00276 -0.00029 0.00233 109 3PZ -0.00155 0.00016 0.00361 0.00092 0.00200 110 4XX 0.00003 0.00002 -0.00022 -0.00017 -0.00004 111 4YY -0.00001 0.00004 -0.00023 -0.00016 -0.00029 112 4ZZ 0.00008 0.00004 -0.00023 -0.00018 -0.00017 113 4XY 0.00001 -0.00002 0.00017 0.00009 0.00002 114 4XZ -0.00004 -0.00002 -0.00002 0.00000 -0.00019 115 4YZ 0.00001 0.00002 0.00010 0.00005 0.00004 116 13 C 1S -0.00006 0.00002 0.81580 0.56629 0.00001 117 2S 0.00018 0.00015 0.04109 0.02802 -0.00007 118 2PX -0.00003 0.00000 -0.00008 -0.00003 0.00022 119 2PY 0.00001 0.00003 -0.00041 -0.00039 -0.00006 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-0.00073 -0.00024 140 4XX -0.00001 0.00002 -0.00021 -0.00016 0.00003 141 4YY -0.00009 0.00003 -0.00029 -0.00015 0.00004 142 4ZZ 0.00000 0.00002 -0.00027 -0.00019 0.00005 143 4XY -0.00001 0.00001 -0.00014 -0.00008 0.00002 144 4XZ -0.00005 -0.00002 -0.00004 0.00000 0.00001 145 4YZ -0.00001 0.00001 -0.00017 -0.00010 0.00000 146 15 C 1S 0.00000 0.00002 -0.00108 0.00161 -0.00006 147 2S -0.00003 0.00019 0.00035 -0.00032 0.00000 148 2PX -0.00002 0.00000 -0.00003 0.00013 0.00005 149 2PY -0.00009 -0.00006 0.00012 0.00006 -0.00002 150 2PZ -0.00002 0.00000 -0.00004 0.00017 0.00003 151 3S 0.00261 -0.00216 -0.01097 0.00476 -0.00108 152 3PX -0.00068 0.00128 0.00400 -0.00238 0.00020 153 3PY -0.00099 0.00165 0.00334 -0.00115 0.00042 154 3PZ -0.00053 0.00105 0.00319 -0.00197 0.00022 155 4XX 0.00002 -0.00001 0.00014 -0.00022 -0.00002 156 4YY 0.00006 -0.00008 0.00021 -0.00024 -0.00004 157 4ZZ 0.00002 0.00001 0.00019 -0.00027 -0.00004 158 4XY -0.00001 0.00001 -0.00010 0.00012 0.00003 159 4XZ -0.00001 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172 4ZZ -0.01787 173 4XY 0.03143 174 4XZ 0.00510 175 4YZ 0.02791 176 17 H 1S 0.52447 177 2S 0.30984 178 18 H 1S 0.52447 179 2S 0.30984 180 19 H 1S 0.52563 181 2S 0.31574 182 20 H 1S 0.52563 183 2S 0.31574 184 21 O 1S 1.99239 185 2S 0.90310 186 2PX 0.99678 187 2PY 0.92687 188 2PZ 0.94703 189 3S 1.06087 190 3PX 0.63057 191 3PY 0.44073 192 3PZ 0.60525 193 4XX -0.01341 194 4YY -0.00089 195 4ZZ -0.01256 196 4XY 0.00859 197 4XZ 0.00016 198 4YZ 0.00912 199 22 O 1S 1.99239 200 2S 0.90309 201 2PX 0.99677 202 2PY 0.92686 203 2PZ 0.94705 204 3S 1.06087 205 3PX 0.63058 206 3PY 0.44073 207 3PZ 0.60526 208 4XX -0.01341 209 4YY -0.00089 210 4ZZ -0.01256 211 4XY 0.00859 212 4XZ 0.00016 213 4YZ 0.00912 214 23 H 1S 0.51495 215 2S 0.30868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071095 0.512399 -0.049930 -0.069701 -0.033829 0.366182 2 C 0.512399 4.924763 0.531279 -0.049933 0.005019 -0.037447 3 C -0.049930 0.531279 4.924736 0.512416 0.005020 0.006969 4 C -0.069701 -0.049933 0.512416 5.071088 -0.033828 0.004905 5 H -0.033829 0.005019 0.005020 -0.033828 0.574112 -0.001061 6 H 0.366182 -0.037447 0.006969 0.004905 -0.001061 0.547560 7 H -0.050617 0.373625 -0.046908 0.006084 -0.000107 -0.003322 8 H 0.006084 -0.046910 0.373626 -0.050617 -0.000107 -0.000104 9 H 0.004905 0.006969 -0.037446 0.366179 -0.001061 -0.000133 10 C 0.358667 -0.066169 -0.066172 0.358670 0.365917 -0.039446 11 C -0.034950 -0.039377 -0.007248 0.114012 -0.003204 0.002735 12 C 0.114031 -0.007255 -0.039371 -0.034946 -0.003205 -0.018445 13 C -0.008174 -0.007557 -0.002348 -0.000435 0.000350 -0.001984 14 C -0.000779 0.003908 0.001202 -0.001309 -0.000005 0.000174 15 C -0.001309 0.001201 0.003905 -0.000780 -0.000005 -0.000040 16 C -0.000435 -0.002346 -0.007553 -0.008169 0.000350 -0.000011 17 H 0.000505 0.001054 0.000504 -0.010253 0.001588 -0.000096 18 H -0.010256 0.000504 0.001054 0.000506 0.001587 -0.000203 19 H -0.000062 -0.000113 0.000053 0.000013 0.000000 -0.000004 20 H 0.000013 0.000053 -0.000113 -0.000062 0.000000 0.000000 21 O -0.004255 -0.002877 0.000204 -0.000016 0.000002 0.004557 22 O -0.000016 0.000204 -0.002877 -0.004260 0.000002 0.000000 23 H -0.024373 -0.001190 -0.001190 -0.024373 -0.034068 -0.000012 7 8 9 10 11 12 1 C -0.050617 0.006084 0.004905 0.358667 -0.034950 0.114031 2 C 0.373625 -0.046910 0.006969 -0.066169 -0.039377 -0.007255 3 C -0.046908 0.373626 -0.037446 -0.066172 -0.007248 -0.039371 4 C 0.006084 -0.050617 0.366179 0.358670 0.114012 -0.034946 5 H -0.000107 -0.000107 -0.001061 0.365917 -0.003204 -0.003205 6 H -0.003322 -0.000104 -0.000133 -0.039446 0.002735 -0.018445 7 H 0.563898 -0.003178 -0.000104 0.006259 -0.000324 -0.000141 8 H -0.003178 0.563901 -0.003322 0.006259 -0.000140 -0.000324 9 H -0.000104 -0.003322 0.547546 -0.039444 -0.018453 0.002735 10 C 0.006259 0.006259 -0.039444 5.124810 -0.030376 -0.030383 11 C -0.000324 -0.000140 -0.018453 -0.030376 5.485992 0.283322 12 C -0.000141 -0.000324 0.002735 -0.030383 0.283322 5.485992 13 C 0.001665 -0.000072 -0.000011 0.001835 -0.005052 0.347488 14 C 0.000230 0.000137 -0.000040 0.000121 0.002621 -0.114244 15 C 0.000137 0.000230 0.000174 0.000121 -0.114244 0.002620 16 C -0.000072 0.001664 -0.001985 0.001834 0.347507 -0.005047 17 H 0.000008 -0.000085 -0.000203 -0.003408 0.344462 -0.031483 18 H -0.000085 0.000008 -0.000096 -0.003409 -0.031480 0.344460 19 H 0.000132 -0.000007 0.000000 0.000001 -0.000820 0.007165 20 H -0.000007 0.000132 -0.000004 0.000001 0.007166 -0.000820 21 O 0.000179 0.000000 0.000000 0.000214 0.005677 -0.075119 22 O 0.000000 0.000179 0.004563 0.000214 -0.075121 0.005677 23 H -0.000185 -0.000185 -0.000012 0.342995 0.003633 0.003633 13 14 15 16 17 18 1 C -0.008174 -0.000779 -0.001309 -0.000435 0.000505 -0.010256 2 C -0.007557 0.003908 0.001201 -0.002346 0.001054 0.000504 3 C -0.002348 0.001202 0.003905 -0.007553 0.000504 0.001054 4 C -0.000435 -0.001309 -0.000780 -0.008169 -0.010253 0.000506 5 H 0.000350 -0.000005 -0.000005 0.000350 0.001588 0.001587 6 H -0.001984 0.000174 -0.000040 -0.000011 -0.000096 -0.000203 7 H 0.001665 0.000230 0.000137 -0.000072 0.000008 -0.000085 8 H -0.000072 0.000137 0.000230 0.001664 -0.000085 0.000008 9 H -0.000011 -0.000040 0.000174 -0.001985 -0.000203 -0.000096 10 C 0.001835 0.000121 0.000121 0.001834 -0.003408 -0.003409 11 C -0.005052 0.002621 -0.114244 0.347507 0.344462 -0.031480 12 C 0.347488 -0.114244 0.002620 -0.005047 -0.031483 0.344460 13 C 4.386670 0.378430 -0.017047 -0.016977 0.001964 -0.026456 14 C 0.378430 5.239790 0.423819 -0.017050 -0.000446 0.005805 15 C -0.017047 0.423819 5.239791 0.378430 0.005805 -0.000446 16 C -0.016977 -0.017050 0.378430 4.386642 -0.026458 0.001964 17 H 0.001964 -0.000446 0.005805 -0.026458 0.555932 -0.006742 18 H -0.026456 0.005805 -0.000446 0.001964 -0.006742 0.555929 19 H -0.032099 0.338784 -0.034156 0.003262 0.000016 -0.000148 20 H 0.003262 -0.034157 0.338784 -0.032098 -0.000148 0.000016 21 O 0.522559 -0.066527 0.005950 -0.000038 -0.000060 0.001788 22 O -0.000038 0.005950 -0.066530 0.522554 0.001787 -0.000060 23 H -0.000035 -0.000001 -0.000001 -0.000035 0.000064 0.000064 19 20 21 22 23 1 C -0.000062 0.000013 -0.004255 -0.000016 -0.024373 2 C -0.000113 0.000053 -0.002877 0.000204 -0.001190 3 C 0.000053 -0.000113 0.000204 -0.002877 -0.001190 4 C 0.000013 -0.000062 -0.000016 -0.004260 -0.024373 5 H 0.000000 0.000000 0.000002 0.000002 -0.034068 6 H -0.000004 0.000000 0.004557 0.000000 -0.000012 7 H 0.000132 -0.000007 0.000179 0.000000 -0.000185 8 H -0.000007 0.000132 0.000000 0.000179 -0.000185 9 H 0.000000 -0.000004 0.000000 0.004563 -0.000012 10 C 0.000001 0.000001 0.000214 0.000214 0.342995 11 C -0.000820 0.007166 0.005677 -0.075121 0.003633 12 C 0.007165 -0.000820 -0.075119 0.005677 0.003633 13 C -0.032099 0.003262 0.522559 -0.000038 -0.000035 14 C 0.338784 -0.034157 -0.066527 0.005950 -0.000001 15 C -0.034156 0.338784 0.005950 -0.066530 -0.000001 16 C 0.003262 -0.032098 -0.000038 0.522554 -0.000035 17 H 0.000016 -0.000148 -0.000060 0.001787 0.000064 18 H -0.000148 0.000016 0.001788 -0.000060 0.000064 19 H 0.563874 -0.006954 0.002507 -0.000070 0.000000 20 H -0.006954 0.563873 -0.000070 0.002507 0.000000 21 O 0.002507 -0.000070 8.099905 0.000000 -0.000002 22 O -0.000070 0.002507 0.000000 8.099935 -0.000002 23 H 0.000000 0.000000 -0.000002 -0.000002 0.558914 Mulliken charges: 1 1 C -0.145196 2 C -0.099805 3 C -0.099809 4 C -0.145192 5 H 0.156535 6 H 0.169225 7 H 0.152833 8 H 0.152831 9 H 0.169242 10 C -0.289112 11 C -0.236339 12 C -0.236342 13 C 0.474061 14 C -0.166414 15 C -0.166409 16 C 0.474068 17 H 0.165692 18 H 0.165696 19 H 0.158624 20 H 0.158625 21 O -0.494578 22 O -0.494599 23 H 0.176361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024029 2 C 0.053028 3 C 0.053022 4 C 0.024050 10 C 0.043785 11 C -0.070647 12 C -0.070646 13 C 0.474061 14 C -0.007789 15 C -0.007784 16 C 0.474068 21 O -0.494578 22 O -0.494599 APT charges: 1 1 C -0.476995 2 C -0.502896 3 C -0.502918 4 C -0.476862 5 H 0.434077 6 H 0.536877 7 H 0.492612 8 H 0.492601 9 H 0.536777 10 C -1.016043 11 C -0.520232 12 C -0.520308 13 C -0.443241 14 C -0.502207 15 C -0.502210 16 C -0.443228 17 H 0.511727 18 H 0.511748 19 H 0.622940 20 H 0.622936 21 O 0.254791 22 O 0.254753 23 H 0.635301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059882 2 C -0.010284 3 C -0.010317 4 C 0.059916 10 C 0.053336 11 C -0.008506 12 C -0.008560 13 C -0.443241 14 C 0.120733 15 C 0.120726 16 C -0.443228 21 O 0.254791 22 O 0.254753 Electronic spatial extent (au): = 1833.2183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5029 Y= -0.0004 Z= 0.7035 Tot= 2.5999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1819 YY= -90.7759 ZZ= -69.9164 XY= 0.0025 XZ= 5.2246 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4428 YY= -14.1512 ZZ= 6.7083 XY= 0.0025 XZ= 5.2246 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7802 YYY= -0.0090 ZZZ= -1.5857 XYY= -26.5819 XXY= 0.0053 XXZ= -0.1199 XZZ= 3.4615 YZZ= 0.0000 YYZ= 8.2682 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.1361 YYYY= -1094.5556 ZZZZ= -367.2268 XXXY= 0.0075 XXXZ= 34.4085 YYYX= 0.0124 YYYZ= 0.0028 ZZZX= 10.4517 ZZZY= 0.0016 XXYY= -343.0302 XXZZ= -239.9669 YYZZ= -206.0106 XXYZ= 0.0001 YYXZ= 13.9947 ZZXY= -0.0024 N-N= 7.845579281876D+02 E-N=-2.907962964847D+03 KE= 5.703058626666D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132743 29.025038 2 O -19.132736 29.025555 3 O -10.275122 15.888100 4 O -10.275111 15.885516 5 O -10.226054 15.889769 6 O -10.226043 15.886594 7 O -10.214957 15.884929 8 O -10.214708 15.872220 9 O -10.213830 15.887399 10 O -10.205357 15.879996 11 O -10.204809 15.892330 12 O -10.204232 15.876885 13 O -10.203734 15.887042 14 O -1.038887 2.617977 15 O -1.037004 2.662030 16 O -0.887426 1.389589 17 O -0.831110 1.608532 18 O -0.770127 1.591917 19 O -0.729493 1.544302 20 O -0.726416 1.494539 21 O -0.679763 1.841001 22 O -0.620820 1.408109 23 O -0.584762 1.467841 24 O -0.578805 1.403669 25 O -0.551181 1.335055 26 O -0.537418 0.982529 27 O -0.493313 1.453858 28 O -0.481015 1.660345 29 O -0.465839 1.648900 30 O -0.465253 1.037642 31 O -0.448533 1.179195 32 O -0.417577 2.060046 33 O -0.409110 1.381951 34 O -0.408873 1.417663 35 O -0.400162 1.654232 36 O -0.396871 1.517390 37 O -0.394760 1.416396 38 O -0.390508 1.558665 39 O -0.380543 1.559842 40 O -0.369052 1.423036 41 O -0.329071 1.318179 42 O -0.289573 1.397794 43 O -0.257620 1.599839 44 O -0.254233 2.315685 45 O -0.244838 1.409336 46 O -0.240050 2.014474 47 V -0.085356 1.767322 48 V -0.037041 1.481012 49 V -0.013792 1.414705 50 V 0.046120 1.937232 51 V 0.067711 1.611979 52 V 0.078865 0.953293 53 V 0.110621 1.001200 54 V 0.121176 1.002510 55 V 0.133600 1.224741 56 V 0.134926 1.071387 57 V 0.154141 1.213114 58 V 0.155000 1.154412 59 V 0.164034 1.387597 60 V 0.175369 1.307811 61 V 0.177621 1.513782 62 V 0.192552 1.566283 63 V 0.193080 1.763999 64 V 0.210774 1.413440 65 V 0.217416 1.509453 66 V 0.256026 1.616469 67 V 0.272514 1.480488 68 V 0.296937 1.711988 69 V 0.316892 1.915937 70 V 0.335142 1.573351 71 V 0.351799 2.233093 72 V 0.363710 2.292315 73 V 0.381959 1.696066 74 V 0.445005 1.710127 75 V 0.450762 2.583278 76 V 0.481274 1.845119 77 V 0.482458 2.175673 78 V 0.509583 1.870080 79 V 0.518452 2.061102 80 V 0.523389 2.070759 81 V 0.543192 1.905617 82 V 0.557371 2.067210 83 V 0.562036 2.319443 84 V 0.572373 2.118734 85 V 0.583603 1.989091 86 V 0.609646 2.089258 87 V 0.620445 2.471022 88 V 0.628852 2.234977 89 V 0.659971 2.606787 90 V 0.663537 2.515889 91 V 0.668588 2.750226 92 V 0.678941 2.653538 93 V 0.688221 2.767482 94 V 0.730812 2.452048 95 V 0.738206 2.548341 96 V 0.748002 2.561013 97 V 0.758154 2.634674 98 V 0.773935 2.465738 99 V 0.800651 2.598060 100 V 0.807688 2.404299 101 V 0.817853 2.781329 102 V 0.821840 2.598747 103 V 0.827137 2.482972 104 V 0.830283 2.724759 105 V 0.839263 2.825881 106 V 0.846975 2.797888 107 V 0.862848 2.482697 108 V 0.872510 2.641417 109 V 0.886140 2.490727 110 V 0.892677 2.534577 111 V 0.918009 2.564721 112 V 0.921046 2.334811 113 V 0.934461 2.640935 114 V 0.959236 2.588513 115 V 0.964886 2.366640 116 V 0.982737 2.643923 117 V 0.991028 2.773881 118 V 1.029813 2.655106 119 V 1.038388 3.082102 120 V 1.057769 2.793057 121 V 1.095551 2.561509 122 V 1.102829 2.676701 123 V 1.122798 3.089464 124 V 1.150915 2.367215 125 V 1.194399 2.436440 126 V 1.222743 2.368212 127 V 1.232564 2.484825 128 V 1.255790 2.483735 129 V 1.271513 2.510967 130 V 1.285624 2.536645 131 V 1.362943 2.603328 132 V 1.392840 2.749502 133 V 1.404913 2.578387 134 V 1.424859 2.650289 135 V 1.427164 2.623004 136 V 1.442617 2.666656 137 V 1.451167 2.627464 138 V 1.467810 2.709398 139 V 1.492642 2.716356 140 V 1.522860 2.826142 141 V 1.558056 2.772652 142 V 1.561532 2.820423 143 V 1.653223 2.907781 144 V 1.661035 2.875875 145 V 1.690287 2.981737 146 V 1.694755 3.223301 147 V 1.769767 2.864499 148 V 1.784427 3.049110 149 V 1.795921 3.085559 150 V 1.833171 2.914971 151 V 1.839227 3.109056 152 V 1.854546 3.440324 153 V 1.858824 3.296958 154 V 1.898195 3.298605 155 V 1.915627 3.223154 156 V 1.919644 3.249479 157 V 1.926497 3.153556 158 V 1.934609 3.157923 159 V 1.947042 3.380973 160 V 1.982684 3.385041 161 V 2.003693 3.791866 162 V 2.025648 3.576157 163 V 2.058306 3.577595 164 V 2.066288 3.459133 165 V 2.087142 3.481477 166 V 2.088244 3.430790 167 V 2.117531 3.460077 168 V 2.125962 3.634211 169 V 2.152743 3.579081 170 V 2.205524 3.764613 171 V 2.214987 3.658365 172 V 2.234614 3.587801 173 V 2.239274 3.588784 174 V 2.268257 3.585735 175 V 2.273307 3.619802 176 V 2.315222 3.753059 177 V 2.320710 3.746740 178 V 2.343163 3.731250 179 V 2.368794 3.775185 180 V 2.414136 3.767288 181 V 2.451524 3.991708 182 V 2.473382 3.839583 183 V 2.524474 4.173492 184 V 2.576485 3.989964 185 V 2.582583 4.083295 186 V 2.607261 3.896010 187 V 2.630717 4.563309 188 V 2.639500 4.192785 189 V 2.643736 4.178017 190 V 2.653978 4.431113 191 V 2.678808 4.145588 192 V 2.685281 4.223658 193 V 2.716013 4.567174 194 V 2.793532 4.567585 195 V 2.847677 4.552673 196 V 2.905966 4.729345 197 V 2.964103 4.490291 198 V 2.975564 4.581633 199 V 2.989087 5.093801 200 V 3.047717 5.076630 201 V 3.188984 4.881518 202 V 3.266046 5.178318 203 V 4.021952 10.165884 204 V 4.072192 10.104328 205 V 4.103644 10.576132 206 V 4.205000 10.302808 207 V 4.267746 10.366997 208 V 4.315360 10.428914 209 V 4.362717 10.353001 210 V 4.414150 10.996319 211 V 4.528339 10.483893 212 V 4.593584 10.964929 213 V 4.630995 10.662451 214 V 4.693791 11.394452 215 V 4.946529 11.803071 Total kinetic energy from orbitals= 5.703058626666D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.660 -0.004 279.563 -4.514 -0.003 167.111 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003548054 -0.011404028 -0.004346104 2 6 0.013316312 -0.016760620 0.002560648 3 6 0.013308929 0.016762365 0.002562354 4 6 -0.003556941 0.011400567 -0.004349585 5 1 -0.002283089 -0.000001089 0.003836765 6 1 0.001713144 0.005687110 0.003020434 7 1 -0.003359661 0.002865180 0.002406208 8 1 -0.003359585 -0.002865395 0.002405590 9 1 0.001724498 -0.005693728 0.003024878 10 6 0.001642239 0.000003254 0.001541148 11 6 0.002432278 -0.017778170 -0.003497670 12 6 0.002411511 0.017791894 -0.003506853 13 6 -0.002839574 -0.018815931 -0.004655531 14 6 0.002758825 0.015733722 -0.000078405 15 6 0.002763949 -0.015733106 -0.000080456 16 6 -0.002856548 0.018812965 -0.004651152 17 1 -0.005728978 0.002301316 0.002266682 18 1 -0.005727938 -0.002306179 0.002276339 19 1 0.001463664 -0.002593746 -0.001851772 20 1 0.001462908 0.002593841 -0.001851548 21 8 -0.002515735 0.018352693 0.000167038 22 8 -0.002510807 -0.018353028 0.000166567 23 1 -0.006711346 0.000000114 0.002634427 ------------------------------------------------------------------- Cartesian Forces: Max 0.018815931 RMS 0.007814207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018452921 RMS 0.003762891 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02670 0.00324 0.00520 0.00590 0.00829 Eigenvalues --- 0.01170 0.01225 0.01447 0.01483 0.01855 Eigenvalues --- 0.01987 0.02172 0.02212 0.02772 0.03097 Eigenvalues --- 0.03359 0.03523 0.03709 0.04003 0.04154 Eigenvalues --- 0.04474 0.04531 0.05127 0.05322 0.05530 Eigenvalues --- 0.06310 0.07484 0.07620 0.09423 0.09913 Eigenvalues --- 0.10226 0.10828 0.10939 0.11860 0.13903 Eigenvalues --- 0.15876 0.15941 0.17571 0.20370 0.21309 Eigenvalues --- 0.22531 0.24185 0.24819 0.28113 0.29708 Eigenvalues --- 0.30835 0.31391 0.31406 0.33350 0.33425 Eigenvalues --- 0.34376 0.34485 0.35035 0.35119 0.38307 Eigenvalues --- 0.38383 0.38427 0.38608 0.40339 0.41695 Eigenvalues --- 0.59149 0.88007 0.88049 Eigenvectors required to have negative eigenvalues: R4 R11 D58 D60 D7 1 -0.54656 -0.54640 0.15988 -0.15985 0.15260 D35 D73 D67 D72 D66 1 -0.15259 -0.12812 0.12810 -0.11550 0.11548 RFO step: Lambda0=1.900030067D-04 Lambda=-9.57840471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04463024 RMS(Int)= 0.00065048 Iteration 2 RMS(Cart)= 0.00058537 RMS(Int)= 0.00035533 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00035533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66293 0.00143 0.00000 -0.00833 -0.00850 2.65442 R2 2.03570 0.00488 0.00000 0.01293 0.01293 2.04864 R3 2.87585 -0.00667 0.00000 -0.02037 -0.02038 2.85547 R4 4.02558 0.00709 0.00000 0.12716 0.12728 4.15286 R5 2.66662 -0.01210 0.00000 -0.02207 -0.02260 2.64401 R6 2.03553 0.00466 0.00000 0.01302 0.01302 2.04855 R7 2.66290 0.00144 0.00000 -0.00833 -0.00850 2.65441 R8 2.03553 0.00466 0.00000 0.01302 0.01302 2.04855 R9 2.03568 0.00488 0.00000 0.01295 0.01295 2.04863 R10 2.87581 -0.00667 0.00000 -0.02035 -0.02036 2.85545 R11 4.02575 0.00710 0.00000 0.12716 0.12727 4.15302 R12 2.07628 -0.00393 0.00000 -0.01335 -0.01335 2.06293 R13 2.10030 -0.00556 0.00000 -0.01635 -0.01635 2.08396 R14 2.63858 0.01394 0.00000 0.02187 0.02210 2.66068 R15 2.81168 -0.00172 0.00000 -0.01405 -0.01421 2.79747 R16 2.06683 -0.00517 0.00000 -0.01454 -0.01454 2.05229 R17 2.81175 -0.00173 0.00000 -0.01409 -0.01426 2.79749 R18 2.06686 -0.00518 0.00000 -0.01457 -0.01457 2.05229 R19 2.83477 -0.00496 0.00000 -0.02254 -0.02237 2.81240 R20 2.29496 0.01845 0.00000 0.02358 0.02358 2.31854 R21 2.52018 0.01089 0.00000 0.02014 0.02046 2.54064 R22 2.06489 -0.00336 0.00000 -0.00995 -0.00995 2.05494 R23 2.83478 -0.00496 0.00000 -0.02255 -0.02238 2.81240 R24 2.06489 -0.00336 0.00000 -0.00995 -0.00995 2.05494 R25 2.29497 0.01845 0.00000 0.02358 0.02358 2.31854 A1 2.20324 -0.00102 0.00000 -0.02856 -0.02954 2.17370 A2 1.87149 -0.00288 0.00000 -0.01022 -0.00994 1.86155 A3 1.70400 0.00786 0.00000 0.05194 0.05205 1.75605 A4 2.14098 0.00219 0.00000 0.02168 0.02140 2.16238 A5 1.75304 -0.00260 0.00000 0.00963 0.01038 1.76343 A6 1.57983 -0.00051 0.00000 -0.01757 -0.01775 1.56208 A7 1.89748 0.00094 0.00000 0.00265 0.00256 1.90004 A8 2.19207 -0.00087 0.00000 -0.00682 -0.00690 2.18516 A9 2.18966 -0.00012 0.00000 0.00197 0.00177 2.19143 A10 1.89748 0.00094 0.00000 0.00264 0.00255 1.90003 A11 2.18966 -0.00012 0.00000 0.00198 0.00178 2.19143 A12 2.19207 -0.00086 0.00000 -0.00682 -0.00690 2.18516 A13 2.20328 -0.00102 0.00000 -0.02857 -0.02956 2.17372 A14 1.87151 -0.00288 0.00000 -0.01023 -0.00994 1.86156 A15 1.70400 0.00786 0.00000 0.05192 0.05203 1.75604 A16 2.14103 0.00219 0.00000 0.02166 0.02138 2.16241 A17 1.75279 -0.00259 0.00000 0.00977 0.01053 1.76332 A18 1.57980 -0.00051 0.00000 -0.01760 -0.01777 1.56204 A19 1.72900 0.00199 0.00000 0.00906 0.00853 1.73753 A20 2.01899 -0.00023 0.00000 0.00681 0.00693 2.02592 A21 1.92495 -0.00216 0.00000 -0.03009 -0.03029 1.89467 A22 2.01901 -0.00023 0.00000 0.00679 0.00691 2.02592 A23 1.92496 -0.00216 0.00000 -0.03008 -0.03028 1.89468 A24 1.84675 0.00234 0.00000 0.03064 0.03081 1.87756 A25 1.78821 -0.00298 0.00000 -0.01153 -0.01134 1.77688 A26 1.70852 0.00374 0.00000 0.01176 0.01183 1.72035 A27 1.56833 0.00148 0.00000 0.02018 0.02009 1.58843 A28 2.11224 0.00000 0.00000 -0.00110 -0.00130 2.11094 A29 2.09678 0.00115 0.00000 0.00052 0.00038 2.09716 A30 1.99961 -0.00202 0.00000 -0.00731 -0.00723 1.99239 A31 1.78831 -0.00298 0.00000 -0.01158 -0.01138 1.77692 A32 1.70861 0.00374 0.00000 0.01172 0.01179 1.72040 A33 1.56842 0.00148 0.00000 0.02013 0.02005 1.58847 A34 2.11218 0.00000 0.00000 -0.00107 -0.00126 2.11092 A35 2.09676 0.00115 0.00000 0.00053 0.00038 2.09715 A36 1.99958 -0.00202 0.00000 -0.00730 -0.00721 1.99236 A37 2.03758 -0.00141 0.00000 -0.00282 -0.00348 2.03410 A38 2.13713 0.00253 0.00000 0.00588 0.00620 2.14333 A39 2.10842 -0.00111 0.00000 -0.00299 -0.00267 2.10575 A40 2.13181 0.00137 0.00000 0.00124 0.00097 2.13278 A41 2.00238 0.00025 0.00000 0.01289 0.01286 2.01525 A42 2.14896 -0.00162 0.00000 -0.01432 -0.01434 2.13463 A43 2.13180 0.00137 0.00000 0.00125 0.00098 2.13278 A44 2.14897 -0.00162 0.00000 -0.01432 -0.01434 2.13462 A45 2.00239 0.00025 0.00000 0.01288 0.01286 2.01525 A46 2.03758 -0.00141 0.00000 -0.00281 -0.00348 2.03410 A47 2.13715 0.00253 0.00000 0.00587 0.00619 2.14333 A48 2.10841 -0.00111 0.00000 -0.00298 -0.00266 2.10575 D1 -3.08952 0.00260 0.00000 0.03551 0.03405 -3.05547 D2 0.14377 0.00312 0.00000 0.06063 0.05972 0.20349 D3 -0.32995 -0.00159 0.00000 -0.00477 -0.00490 -0.33485 D4 2.90334 -0.00107 0.00000 0.02035 0.02077 2.92411 D5 1.29196 -0.00007 0.00000 -0.00841 -0.00917 1.28278 D6 -1.75794 0.00045 0.00000 0.01671 0.01649 -1.74145 D7 0.49246 0.00295 0.00000 0.00984 0.00995 0.50242 D8 2.66204 0.00392 0.00000 0.02797 0.02822 2.69026 D9 -1.52661 0.00517 0.00000 0.04991 0.05007 -1.47654 D10 -3.01440 -0.00187 0.00000 -0.04183 -0.04232 -3.05672 D11 -0.84482 -0.00089 0.00000 -0.02369 -0.02405 -0.86887 D12 1.24971 0.00035 0.00000 -0.00176 -0.00220 1.24751 D13 -1.22067 -0.00498 0.00000 -0.03853 -0.03853 -1.25920 D14 0.94891 -0.00401 0.00000 -0.02040 -0.02026 0.92865 D15 3.04344 -0.00276 0.00000 0.00154 0.00159 3.04503 D16 -1.20128 0.00257 0.00000 0.01513 0.01511 -1.18617 D17 0.96809 0.00298 0.00000 0.01454 0.01433 0.98242 D18 2.97169 0.00139 0.00000 0.01093 0.01117 2.98285 D19 2.82809 0.00178 0.00000 0.02449 0.02386 2.85195 D20 -1.28572 0.00219 0.00000 0.02390 0.02308 -1.26265 D21 0.71787 0.00060 0.00000 0.02029 0.01992 0.73779 D22 0.67426 -0.00001 0.00000 0.00497 0.00464 0.67890 D23 2.84363 0.00040 0.00000 0.00437 0.00385 2.84748 D24 -1.43596 -0.00119 0.00000 0.00077 0.00069 -1.43527 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D26 -3.05003 0.00057 0.00000 0.02565 0.02634 -3.02369 D27 3.05007 -0.00057 0.00000 -0.02565 -0.02635 3.02372 D28 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 3.08983 -0.00261 0.00000 -0.03567 -0.03421 3.05562 D30 0.32994 0.00159 0.00000 0.00476 0.00489 0.33482 D31 -1.29195 0.00007 0.00000 0.00843 0.00919 -1.28276 D32 -0.14347 -0.00313 0.00000 -0.06077 -0.05986 -0.20333 D33 -2.90336 0.00107 0.00000 -0.02034 -0.02076 -2.92412 D34 1.75794 -0.00045 0.00000 -0.01668 -0.01646 1.74148 D35 -0.49246 -0.00294 0.00000 -0.00983 -0.00995 -0.50241 D36 -2.66203 -0.00392 0.00000 -0.02798 -0.02823 -2.69026 D37 1.52661 -0.00517 0.00000 -0.04991 -0.05007 1.47654 D38 3.01410 0.00187 0.00000 0.04196 0.04245 3.05655 D39 0.84453 0.00090 0.00000 0.02381 0.02417 0.86870 D40 -1.25001 -0.00035 0.00000 0.00188 0.00233 -1.24769 D41 1.22067 0.00498 0.00000 0.03851 0.03851 1.25918 D42 -0.94890 0.00400 0.00000 0.02036 0.02023 -0.92867 D43 -3.04344 0.00275 0.00000 -0.00156 -0.00161 -3.04506 D44 1.20122 -0.00258 0.00000 -0.01513 -0.01511 1.18611 D45 -0.96814 -0.00298 0.00000 -0.01453 -0.01432 -0.98247 D46 -2.97175 -0.00139 0.00000 -0.01092 -0.01116 -2.98291 D47 -2.82818 -0.00178 0.00000 -0.02448 -0.02384 -2.85203 D48 1.28564 -0.00219 0.00000 -0.02388 -0.02305 1.26258 D49 -0.71798 -0.00060 0.00000 -0.02026 -0.01989 -0.73786 D50 -0.67433 0.00001 0.00000 -0.00496 -0.00463 -0.67896 D51 -2.84370 -0.00040 0.00000 -0.00436 -0.00384 -2.84754 D52 1.43587 0.00119 0.00000 -0.00074 -0.00067 1.43520 D53 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D54 -1.87239 -0.00255 0.00000 -0.00600 -0.00614 -1.87853 D55 1.69665 0.00028 0.00000 0.01708 0.01704 1.71368 D56 1.87229 0.00256 0.00000 0.00606 0.00620 1.87849 D57 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00006 D58 -2.71428 0.00284 0.00000 0.02314 0.02324 -2.69104 D59 -1.69643 -0.00028 0.00000 -0.01717 -0.01713 -1.71355 D60 2.71434 -0.00284 0.00000 -0.02317 -0.02326 2.69108 D61 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D62 1.85582 -0.00189 0.00000 -0.05591 -0.05576 1.80007 D63 -1.29660 -0.00153 0.00000 -0.04838 -0.04823 -1.34483 D64 -0.05920 -0.00083 0.00000 -0.04952 -0.04957 -0.10877 D65 3.07156 -0.00046 0.00000 -0.04199 -0.04204 3.02952 D66 -2.79589 0.00116 0.00000 -0.02920 -0.02920 -2.82509 D67 0.33487 0.00153 0.00000 -0.02168 -0.02167 0.31320 D68 -1.85580 0.00189 0.00000 0.05589 0.05574 -1.80006 D69 1.29660 0.00153 0.00000 0.04838 0.04823 1.34483 D70 0.05938 0.00083 0.00000 0.04943 0.04948 0.10886 D71 -3.07141 0.00046 0.00000 0.04192 0.04197 -3.02943 D72 2.79578 -0.00116 0.00000 0.02926 0.02925 2.82503 D73 -0.33501 -0.00153 0.00000 0.02175 0.02174 -0.31326 D74 -0.06003 -0.00089 0.00000 -0.05016 -0.05028 -0.11031 D75 3.08974 -0.00019 0.00000 -0.02422 -0.02410 3.06564 D76 3.07095 -0.00050 0.00000 -0.04272 -0.04288 3.02806 D77 -0.06247 0.00020 0.00000 -0.01678 -0.01671 -0.07918 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -3.13273 0.00075 0.00000 0.02800 0.02783 -3.10490 D80 3.13271 -0.00075 0.00000 -0.02798 -0.02781 3.10490 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.05999 0.00089 0.00000 0.05017 0.05029 0.11028 D83 -3.07096 0.00050 0.00000 0.04271 0.04288 -3.02809 D84 -3.08979 0.00019 0.00000 0.02424 0.02412 -3.06566 D85 0.06244 -0.00020 0.00000 0.01678 0.01671 0.07916 Item Value Threshold Converged? Maximum Force 0.018453 0.000450 NO RMS Force 0.003763 0.000300 NO Maximum Displacement 0.169734 0.001800 NO RMS Displacement 0.044674 0.001200 NO Predicted change in Energy=-5.240417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592022 0.788649 0.025411 2 6 0 -1.030445 0.334474 1.280233 3 6 0 -1.030325 -1.064678 1.280258 4 6 0 -0.591801 -1.518816 0.025465 5 1 0 0.163675 -0.365059 -1.713277 6 1 0 -0.422604 1.829279 -0.226864 7 1 0 -1.417301 0.964887 2.072748 8 1 0 -1.417080 -1.695130 2.072791 9 1 0 -0.422318 -2.559426 -0.226839 10 6 0 0.138213 -0.365033 -0.621920 11 6 0 -2.355199 -1.069211 -1.206646 12 6 0 -2.355303 0.338762 -1.206612 13 6 0 -3.363635 1.099937 -0.435009 14 6 0 -4.269170 0.306801 0.440119 15 6 0 -4.269039 -1.037647 0.440109 16 6 0 -3.363350 -1.830596 -0.435032 17 1 0 -1.932329 -1.614772 -2.045091 18 1 0 -1.932595 0.884411 -2.045082 19 1 0 -4.953147 0.887880 1.054138 20 1 0 -4.952901 -1.618867 1.054121 21 8 0 -3.468087 2.320647 -0.500458 22 8 0 -3.467553 -3.051330 -0.500478 23 1 0 1.181460 -0.364915 -0.264480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404659 0.000000 3 C 2.280695 1.399152 0.000000 4 C 2.307466 2.280688 1.404652 0.000000 5 H 2.219270 3.297935 3.297932 2.219262 0.000000 6 H 1.084092 2.207998 3.318995 3.361851 2.714455 7 H 2.214438 1.084047 2.212900 3.322891 4.313031 8 H 3.322897 2.212901 1.084047 2.214433 4.313025 9 H 3.361851 3.318998 2.208005 1.084090 2.714430 10 C 1.511047 2.339500 2.339501 1.511041 1.091654 11 C 2.842253 3.147994 2.817801 2.197684 2.664063 12 C 2.197598 2.817740 3.147973 2.842279 2.664080 13 C 2.826787 2.995290 3.615527 3.840960 4.027667 14 C 3.731699 3.346027 3.616201 4.126483 4.973794 15 C 4.126474 3.616215 3.346020 3.731693 4.973771 16 C 3.840926 3.615537 2.995306 2.826791 4.027607 17 H 3.443811 3.958627 3.489148 2.468486 2.462746 18 H 2.468450 3.489129 3.958652 3.443893 2.462848 19 H 4.481912 3.967992 4.387727 5.086422 5.950656 20 H 5.086418 4.387748 3.967981 4.481890 5.950621 21 O 3.300803 3.613563 4.535864 4.826085 4.676927 22 O 4.826042 4.535868 3.613570 3.300783 4.676832 23 H 2.135413 2.787079 2.787091 2.135418 1.770565 6 7 8 9 10 6 H 0.000000 7 H 2.650436 0.000000 8 H 4.324218 2.660018 0.000000 9 H 4.388705 4.324220 2.650445 0.000000 10 C 2.299041 3.383718 3.383720 2.299053 0.000000 11 C 3.618859 3.971351 3.467931 2.629979 2.656102 12 C 2.629994 3.467864 3.971330 3.618823 2.656090 13 C 3.037257 3.177310 4.229721 4.699534 3.800528 14 C 4.190331 3.351374 3.848086 4.843384 4.583047 15 C 4.843468 3.848125 3.351359 4.190214 4.583033 16 C 4.699575 4.229751 3.177341 3.037138 3.800493 17 H 4.176925 4.886358 4.150770 2.545298 2.806137 18 H 2.545342 4.150726 4.886376 4.176956 2.806198 19 H 4.801356 3.680448 4.495928 5.835515 5.504626 20 H 5.835601 4.495983 3.680427 4.801218 5.504604 21 O 3.096976 3.558819 5.191793 5.759053 4.498114 22 O 5.759073 5.191823 3.558853 3.096822 4.498054 23 H 2.718257 3.739595 3.739614 2.718345 1.102782 11 12 13 14 15 11 C 0.000000 12 C 1.407974 0.000000 13 C 2.513478 1.480369 0.000000 14 C 2.875505 2.525001 1.488257 0.000000 15 C 2.524991 2.875514 2.480898 1.344449 0.000000 16 C 1.480359 2.513486 2.930533 2.480901 1.488258 17 H 1.086023 2.167545 3.465638 3.915295 3.459697 18 H 2.167536 1.086023 2.164870 3.459688 3.915285 19 H 3.961146 3.487308 2.188396 1.087426 2.133703 20 H 3.487298 3.961155 3.483558 2.133703 1.087426 21 O 3.637082 2.380086 1.226918 2.362625 3.578314 22 O 2.380084 3.637094 4.153084 3.578318 2.362626 23 H 3.727153 3.727126 4.778364 5.536879 5.536872 16 17 18 19 20 16 C 0.000000 17 H 2.164877 0.000000 18 H 3.465629 2.499183 0.000000 19 H 3.483560 4.999382 4.327691 0.000000 20 H 2.188396 4.327700 4.999371 2.506747 0.000000 21 O 4.153080 4.497996 2.608903 2.583601 4.487891 22 O 1.226920 2.608916 4.497995 4.487894 2.583599 23 H 4.778348 3.798473 3.798513 6.398566 6.398554 21 22 23 21 O 0.000000 22 O 5.371977 0.000000 23 H 5.374590 5.374556 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696444 -1.153796 0.060474 2 6 0 -1.319108 -0.699650 1.335008 3 6 0 -1.319159 0.699502 1.335038 4 6 0 -1.696551 1.153670 0.060536 5 1 0 -2.367236 -0.000039 -1.712670 6 1 0 -1.853534 -2.194415 -0.199697 7 1 0 -0.971008 -1.330087 2.145276 8 1 0 -0.971097 1.329930 2.145330 9 1 0 -1.853600 2.194290 -0.199650 10 6 0 -2.394508 -0.000073 -0.621357 11 6 0 0.124268 0.703982 -1.084982 12 6 0 0.124299 -0.703992 -1.084954 13 6 0 1.094154 -1.465222 -0.265563 14 6 0 1.956411 -0.672137 0.652281 15 6 0 1.956348 0.672311 0.652275 16 6 0 1.094019 1.465311 -0.265576 17 1 0 -0.257590 1.249569 -1.942865 18 1 0 -0.257451 -1.249614 -1.942864 19 1 0 2.609907 -1.253254 1.298610 20 1 0 2.609790 1.253493 1.298601 21 8 0 1.201583 -2.685937 -0.325901 22 8 0 1.201323 2.686040 -0.325903 23 1 0 -3.453799 -0.000140 -0.314715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0474586 1.0080483 0.6689009 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.3197239250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.000002 0.022076 0.000027 Ang= -2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.528736330 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 -0.001305373 -0.000131436 -0.000510681 2 6 0.002406043 -0.000146968 0.001595957 3 6 0.002405597 0.000147884 0.001595862 4 6 -0.001309480 0.000129814 -0.000513753 5 1 -0.000258616 0.000000163 -0.000040280 6 1 0.000679195 0.000313725 0.000764450 7 1 -0.000576852 0.000091471 -0.000102211 8 1 -0.000577039 -0.000091522 -0.000102343 9 1 0.000683707 -0.000313928 0.000766582 10 6 0.000459069 0.000000115 -0.000745352 11 6 0.000233808 -0.000939142 -0.000494874 12 6 0.000228767 0.000939579 -0.000499008 13 6 -0.000646185 -0.000835092 -0.000694644 14 6 0.000299548 0.000625122 0.000422468 15 6 0.000299618 -0.000624920 0.000422477 16 6 -0.000647562 0.000834980 -0.000695539 17 1 -0.000432308 0.000175488 -0.000330683 18 1 -0.000430110 -0.000175266 -0.000329902 19 1 0.000003848 -0.000133277 0.000080872 20 1 0.000003854 0.000133308 0.000080927 21 8 -0.000636095 0.000852631 -0.000625253 22 8 -0.000636037 -0.000852420 -0.000625448 23 1 -0.000247398 -0.000000310 0.000580375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406043 RMS 0.000717799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873979 RMS 0.000454097 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02694 0.00324 0.00519 0.00690 0.00829 Eigenvalues --- 0.01173 0.01224 0.01447 0.01527 0.01855 Eigenvalues --- 0.01996 0.02171 0.02211 0.02755 0.03096 Eigenvalues --- 0.03344 0.03523 0.03708 0.04002 0.04185 Eigenvalues --- 0.04471 0.04547 0.05149 0.05321 0.05529 Eigenvalues --- 0.06309 0.07481 0.07610 0.09419 0.09673 Eigenvalues --- 0.10222 0.10489 0.10929 0.11856 0.13864 Eigenvalues --- 0.15738 0.15934 0.17560 0.20368 0.21267 Eigenvalues --- 0.22530 0.24173 0.24814 0.28121 0.29725 Eigenvalues --- 0.30823 0.31311 0.31401 0.33345 0.33426 Eigenvalues --- 0.34376 0.34490 0.35040 0.35119 0.38314 Eigenvalues --- 0.38382 0.38427 0.38608 0.40332 0.41657 Eigenvalues --- 0.59133 0.87933 0.88047 Eigenvectors required to have negative eigenvalues: R4 R11 D58 D60 D7 1 -0.55143 -0.55129 0.15685 -0.15683 0.15121 D35 D73 D67 D9 D37 1 -0.15120 -0.12588 0.12585 0.11414 -0.11414 RFO step: Lambda0=5.315748825D-06 Lambda=-7.37790041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393531 RMS(Int)= 0.00039357 Iteration 2 RMS(Cart)= 0.00049300 RMS(Int)= 0.00013025 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65442 0.00084 0.00000 0.00115 0.00111 2.65554 R2 2.04864 0.00023 0.00000 0.00110 0.00110 2.04974 R3 2.85547 0.00006 0.00000 0.00275 0.00283 2.85829 R4 4.15286 0.00187 0.00000 0.01601 0.01601 4.16887 R5 2.64401 0.00013 0.00000 0.00141 0.00130 2.64532 R6 2.04855 0.00019 0.00000 0.00084 0.00084 2.04939 R7 2.65441 0.00084 0.00000 0.00116 0.00113 2.65554 R8 2.04855 0.00019 0.00000 0.00084 0.00084 2.04939 R9 2.04863 0.00023 0.00000 0.00110 0.00110 2.04974 R10 2.85545 0.00006 0.00000 0.00276 0.00284 2.85829 R11 4.15302 0.00187 0.00000 0.01588 0.01588 4.16890 R12 2.06293 0.00002 0.00000 -0.00023 -0.00023 2.06269 R13 2.08396 -0.00004 0.00000 -0.00010 -0.00010 2.08385 R14 2.66068 0.00085 0.00000 0.00258 0.00246 2.66315 R15 2.79747 0.00029 0.00000 -0.00020 -0.00027 2.79721 R16 2.05229 0.00000 0.00000 0.00042 0.00042 2.05271 R17 2.79749 0.00029 0.00000 -0.00022 -0.00028 2.79721 R18 2.05229 0.00000 0.00000 0.00042 0.00042 2.05271 R19 2.81240 0.00003 0.00000 0.00034 0.00041 2.81281 R20 2.31854 0.00094 0.00000 0.00123 0.00123 2.31976 R21 2.54064 0.00037 0.00000 0.00119 0.00132 2.54196 R22 2.05494 -0.00003 0.00000 -0.00007 -0.00007 2.05486 R23 2.81240 0.00003 0.00000 0.00034 0.00041 2.81281 R24 2.05494 -0.00003 0.00000 -0.00007 -0.00007 2.05486 R25 2.31854 0.00094 0.00000 0.00122 0.00122 2.31977 A1 2.17370 -0.00034 0.00000 -0.00673 -0.00705 2.16664 A2 1.86155 -0.00023 0.00000 -0.00262 -0.00262 1.85892 A3 1.75605 0.00149 0.00000 0.01825 0.01826 1.77431 A4 2.16238 0.00021 0.00000 -0.00157 -0.00158 2.16080 A5 1.76343 -0.00011 0.00000 0.01193 0.01198 1.77541 A6 1.56208 -0.00051 0.00000 -0.00645 -0.00648 1.55560 A7 1.90004 -0.00004 0.00000 0.00023 0.00025 1.90029 A8 2.18516 -0.00002 0.00000 -0.00030 -0.00034 2.18482 A9 2.19143 0.00003 0.00000 -0.00111 -0.00116 2.19027 A10 1.90003 -0.00004 0.00000 0.00023 0.00025 1.90029 A11 2.19143 0.00003 0.00000 -0.00111 -0.00116 2.19027 A12 2.18516 -0.00002 0.00000 -0.00030 -0.00034 2.18482 A13 2.17372 -0.00033 0.00000 -0.00675 -0.00708 2.16664 A14 1.86156 -0.00023 0.00000 -0.00263 -0.00264 1.85893 A15 1.75604 0.00148 0.00000 0.01826 0.01827 1.77431 A16 2.16241 0.00021 0.00000 -0.00159 -0.00160 2.16081 A17 1.76332 -0.00011 0.00000 0.01203 0.01208 1.77540 A18 1.56204 -0.00051 0.00000 -0.00641 -0.00644 1.55559 A19 1.73753 0.00020 0.00000 -0.00048 -0.00056 1.73697 A20 2.02592 0.00002 0.00000 0.00132 0.00136 2.02728 A21 1.89467 -0.00030 0.00000 -0.00419 -0.00419 1.89048 A22 2.02592 0.00001 0.00000 0.00132 0.00136 2.02727 A23 1.89468 -0.00030 0.00000 -0.00420 -0.00420 1.89048 A24 1.87756 0.00030 0.00000 0.00499 0.00498 1.88254 A25 1.77688 -0.00014 0.00000 -0.00069 -0.00068 1.77620 A26 1.72035 0.00062 0.00000 0.01149 0.01164 1.73199 A27 1.58843 0.00013 0.00000 0.00894 0.00890 1.59733 A28 2.11094 -0.00017 0.00000 -0.00257 -0.00292 2.10802 A29 2.09716 0.00004 0.00000 -0.00392 -0.00388 2.09328 A30 1.99239 -0.00012 0.00000 -0.00178 -0.00172 1.99067 A31 1.77692 -0.00014 0.00000 -0.00073 -0.00072 1.77621 A32 1.72040 0.00062 0.00000 0.01144 0.01160 1.73200 A33 1.58847 0.00013 0.00000 0.00890 0.00886 1.59733 A34 2.11092 -0.00017 0.00000 -0.00255 -0.00290 2.10802 A35 2.09715 0.00004 0.00000 -0.00390 -0.00387 2.09328 A36 1.99236 -0.00012 0.00000 -0.00176 -0.00170 1.99067 A37 2.03410 0.00013 0.00000 -0.00041 -0.00100 2.03310 A38 2.14333 -0.00002 0.00000 -0.00063 -0.00033 2.14299 A39 2.10575 -0.00011 0.00000 0.00103 0.00132 2.10707 A40 2.13278 -0.00001 0.00000 -0.00241 -0.00284 2.12994 A41 2.01525 0.00015 0.00000 0.00254 0.00269 2.01793 A42 2.13463 -0.00015 0.00000 -0.00066 -0.00051 2.13412 A43 2.13278 -0.00001 0.00000 -0.00241 -0.00284 2.12994 A44 2.13462 -0.00015 0.00000 -0.00065 -0.00051 2.13412 A45 2.01525 0.00015 0.00000 0.00254 0.00269 2.01793 A46 2.03410 0.00013 0.00000 -0.00041 -0.00100 2.03310 A47 2.14333 -0.00002 0.00000 -0.00063 -0.00034 2.14299 A48 2.10575 -0.00011 0.00000 0.00104 0.00133 2.10707 D1 -3.05547 0.00046 0.00000 0.02040 0.02023 -3.03524 D2 0.20349 0.00077 0.00000 0.03105 0.03095 0.23443 D3 -0.33485 -0.00031 0.00000 -0.00505 -0.00507 -0.33992 D4 2.92411 0.00000 0.00000 0.00559 0.00565 2.92976 D5 1.28278 -0.00044 0.00000 -0.00681 -0.00691 1.27587 D6 -1.74145 -0.00013 0.00000 0.00384 0.00381 -1.73764 D7 0.50242 0.00056 0.00000 0.00780 0.00780 0.51021 D8 2.69026 0.00073 0.00000 0.00983 0.00984 2.70010 D9 -1.47654 0.00091 0.00000 0.01402 0.01404 -1.46250 D10 -3.05672 -0.00037 0.00000 -0.01901 -0.01905 -3.07577 D11 -0.86887 -0.00020 0.00000 -0.01698 -0.01701 -0.88588 D12 1.24751 -0.00002 0.00000 -0.01278 -0.01281 1.23470 D13 -1.25920 -0.00082 0.00000 -0.00919 -0.00920 -1.26839 D14 0.92865 -0.00065 0.00000 -0.00716 -0.00716 0.92149 D15 3.04503 -0.00048 0.00000 -0.00297 -0.00296 3.04207 D16 -1.18617 0.00036 0.00000 0.00557 0.00567 -1.18050 D17 0.98242 0.00035 0.00000 0.00666 0.00649 0.98891 D18 2.98285 0.00031 0.00000 0.00744 0.00749 2.99035 D19 2.85195 0.00018 0.00000 0.00091 0.00087 2.85283 D20 -1.26265 0.00017 0.00000 0.00200 0.00169 -1.26095 D21 0.73779 0.00013 0.00000 0.00278 0.00270 0.74049 D22 0.67890 0.00010 0.00000 0.00253 0.00254 0.68144 D23 2.84748 0.00009 0.00000 0.00362 0.00336 2.85084 D24 -1.43527 0.00004 0.00000 0.00440 0.00436 -1.43090 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -3.02369 0.00032 0.00000 0.01062 0.01068 -3.01301 D27 3.02372 -0.00032 0.00000 -0.01065 -0.01071 3.01301 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 3.05562 -0.00046 0.00000 -0.02053 -0.02036 3.03526 D30 0.33482 0.00031 0.00000 0.00508 0.00510 0.33992 D31 -1.28276 0.00044 0.00000 0.00680 0.00690 -1.27586 D32 -0.20333 -0.00077 0.00000 -0.03119 -0.03109 -0.23441 D33 -2.92412 0.00000 0.00000 -0.00558 -0.00563 -2.92976 D34 1.74148 0.00013 0.00000 -0.00386 -0.00383 1.73764 D35 -0.50241 -0.00056 0.00000 -0.00781 -0.00781 -0.51022 D36 -2.69026 -0.00073 0.00000 -0.00983 -0.00984 -2.70010 D37 1.47654 -0.00091 0.00000 -0.01402 -0.01404 1.46250 D38 3.05655 0.00037 0.00000 0.01915 0.01920 3.07575 D39 0.86870 0.00020 0.00000 0.01713 0.01716 0.88586 D40 -1.24769 0.00002 0.00000 0.01294 0.01296 -1.23472 D41 1.25918 0.00082 0.00000 0.00920 0.00921 1.26839 D42 -0.92867 0.00065 0.00000 0.00717 0.00717 -0.92150 D43 -3.04506 0.00048 0.00000 0.00298 0.00297 -3.04208 D44 1.18611 -0.00036 0.00000 -0.00552 -0.00562 1.18049 D45 -0.98247 -0.00035 0.00000 -0.00662 -0.00644 -0.98891 D46 -2.98291 -0.00031 0.00000 -0.00738 -0.00744 -2.99035 D47 -2.85203 -0.00018 0.00000 -0.00084 -0.00081 -2.85283 D48 1.26258 -0.00017 0.00000 -0.00194 -0.00163 1.26095 D49 -0.73786 -0.00013 0.00000 -0.00271 -0.00263 -0.74049 D50 -0.67896 -0.00010 0.00000 -0.00247 -0.00248 -0.68144 D51 -2.84754 -0.00009 0.00000 -0.00357 -0.00331 -2.85084 D52 1.43520 -0.00004 0.00000 -0.00433 -0.00430 1.43090 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 -1.87853 -0.00059 0.00000 -0.01262 -0.01267 -1.89119 D55 1.71368 0.00008 0.00000 0.00899 0.00895 1.72263 D56 1.87849 0.00059 0.00000 0.01264 0.01269 1.89118 D57 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D58 -2.69104 0.00067 0.00000 0.02165 0.02166 -2.66937 D59 -1.71355 -0.00008 0.00000 -0.00912 -0.00908 -1.72263 D60 2.69108 -0.00067 0.00000 -0.02170 -0.02172 2.66936 D61 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D62 1.80007 -0.00032 0.00000 -0.04846 -0.04846 1.75161 D63 -1.34483 -0.00034 0.00000 -0.05098 -0.05101 -1.39583 D64 -0.10877 -0.00050 0.00000 -0.05458 -0.05456 -0.16332 D65 3.02952 -0.00053 0.00000 -0.05710 -0.05710 2.97242 D66 -2.82509 0.00009 0.00000 -0.03353 -0.03348 -2.85857 D67 0.31320 0.00006 0.00000 -0.03606 -0.03603 0.27717 D68 -1.80006 0.00032 0.00000 0.04847 0.04846 -1.75160 D69 1.34483 0.00034 0.00000 0.05100 0.05102 1.39585 D70 0.10886 0.00050 0.00000 0.05450 0.05448 0.16335 D71 -3.02943 0.00053 0.00000 0.05704 0.05704 -2.97239 D72 2.82503 -0.00009 0.00000 0.03360 0.03355 2.85858 D73 -0.31326 -0.00006 0.00000 0.03613 0.03611 -0.27716 D74 -0.11031 -0.00052 0.00000 -0.05528 -0.05525 -0.16556 D75 3.06564 -0.00020 0.00000 -0.03827 -0.03824 3.02740 D76 3.02806 -0.00055 0.00000 -0.05775 -0.05776 2.97031 D77 -0.07918 -0.00023 0.00000 -0.04074 -0.04074 -0.11992 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.10490 0.00033 0.00000 0.01812 0.01809 -3.08681 D80 3.10490 -0.00033 0.00000 -0.01811 -0.01809 3.08681 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.11028 0.00052 0.00000 0.05530 0.05527 0.16555 D83 -3.02809 0.00055 0.00000 0.05776 0.05777 -2.97032 D84 -3.06566 0.00020 0.00000 0.03829 0.03826 -3.02741 D85 0.07916 0.00023 0.00000 0.04075 0.04075 0.11991 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.131144 0.001800 NO RMS Displacement 0.023963 0.001200 NO Predicted change in Energy=-3.873237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593760 0.789521 0.035443 2 6 0 -1.015466 0.334804 1.296443 3 6 0 -1.015334 -1.065037 1.296447 4 6 0 -0.593543 -1.519683 0.035450 5 1 0 0.156693 -0.365017 -1.707705 6 1 0 -0.412404 1.831163 -0.206652 7 1 0 -1.400656 0.964435 2.090996 8 1 0 -1.400406 -1.694736 2.091004 9 1 0 -0.412008 -2.561293 -0.206645 10 6 0 0.134200 -0.365015 -0.616407 11 6 0 -2.355842 -1.069877 -1.213069 12 6 0 -2.355965 0.339400 -1.213066 13 6 0 -3.380592 1.096818 -0.459737 14 6 0 -4.253668 0.307165 0.451164 15 6 0 -4.253545 -1.037980 0.451167 16 6 0 -3.380323 -1.827479 -0.459729 17 1 0 -1.934058 -1.611915 -2.054628 18 1 0 -1.934277 0.881513 -2.054626 19 1 0 -4.925304 0.887768 1.079030 20 1 0 -4.925074 -1.618704 1.079037 21 8 0 -3.524301 2.310960 -0.569856 22 8 0 -3.523803 -3.041650 -0.569832 23 1 0 1.176582 -0.364914 -0.256621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405249 0.000000 3 C 2.281938 1.399841 0.000000 4 C 2.309204 2.281938 1.405249 0.000000 5 H 2.221419 3.299789 3.299789 2.221418 0.000000 6 H 1.084674 2.205010 3.318253 3.364460 2.720337 7 H 2.215169 1.084492 2.213264 3.323785 4.315427 8 H 3.323785 2.213264 1.084492 2.215169 4.315426 9 H 3.364461 3.318254 2.205010 1.084673 2.720337 10 C 1.512544 2.338903 2.338903 1.512542 1.091530 11 C 2.849750 3.172914 2.845111 2.206088 2.655998 12 C 2.206072 2.845100 3.172916 2.849757 2.655998 13 C 2.847115 3.042804 3.654073 3.854728 4.025764 14 C 3.714892 3.346822 3.617216 4.111777 4.956192 15 C 4.111766 3.617207 3.346826 3.714899 4.956189 16 C 3.854714 3.654060 3.042803 2.847119 4.025758 17 H 3.454228 3.982863 3.517504 2.484736 2.458933 18 H 2.484720 3.517494 3.982864 3.454233 2.458932 19 H 4.456568 3.954728 4.375910 5.064488 5.929761 20 H 5.064476 4.375899 3.954729 4.456572 5.929757 21 O 3.356968 3.698989 4.601670 4.861025 4.690978 22 O 4.861006 4.601649 3.698975 3.356959 4.690967 23 H 2.133573 2.776092 2.776092 2.133574 1.773645 6 7 8 9 10 6 H 0.000000 7 H 2.647083 0.000000 8 H 4.322885 2.659172 0.000000 9 H 4.392456 4.322885 2.647082 0.000000 10 C 2.299972 3.384265 3.384264 2.299975 0.000000 11 C 3.633986 3.995955 3.495741 2.648717 2.655776 12 C 2.648709 3.495728 3.995959 3.633989 2.655772 13 C 3.068136 3.231705 4.268512 4.717873 3.809890 14 C 4.184568 3.355702 3.851985 4.839330 4.565624 15 C 4.839326 3.851972 3.355711 4.184567 4.565622 16 C 4.717866 4.268497 3.231707 3.068131 3.809885 17 H 4.193475 4.910020 4.180659 2.575460 2.810859 18 H 2.575449 4.180647 4.910023 4.193477 2.810854 19 H 4.786360 3.667847 4.485346 5.823987 5.481109 20 H 5.823982 4.485331 3.667853 4.786357 5.481105 21 O 3.169547 3.661029 5.257063 5.792853 4.532950 22 O 5.792841 5.257041 3.661016 3.169529 4.532938 23 H 2.711111 3.731036 3.731037 2.711124 1.102727 11 12 13 14 15 11 C 0.000000 12 C 1.409277 0.000000 13 C 2.512407 1.480218 0.000000 14 C 2.875354 2.524278 1.488474 0.000000 15 C 2.524277 2.875354 2.479750 1.345146 0.000000 16 C 1.480218 2.512408 2.924297 2.479751 1.488474 17 H 1.086246 2.166532 3.460256 3.916945 3.462432 18 H 2.166532 1.086246 2.163759 3.462432 3.916946 19 H 3.960837 3.486534 2.190353 1.087387 2.134006 20 H 3.486533 3.960837 3.482429 2.134006 1.087387 21 O 3.634430 2.380289 1.227567 2.364245 3.576268 22 O 2.380289 3.634432 4.142409 3.576269 2.364246 23 H 3.726900 3.726894 4.790172 5.517270 5.517270 16 17 18 19 20 16 C 0.000000 17 H 2.163760 0.000000 18 H 3.460259 2.493428 0.000000 19 H 3.482429 5.001578 4.331984 0.000000 20 H 2.190352 4.331983 5.001580 2.506472 0.000000 21 O 4.142407 4.485797 2.603082 2.589810 4.485897 22 O 1.227567 2.603085 4.485802 4.485898 2.589808 23 H 4.790170 3.803146 3.803136 6.370729 6.370728 21 22 23 21 O 0.000000 22 O 5.352611 0.000000 23 H 5.418184 5.418176 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704492 -1.154644 0.045457 2 6 0 -1.370017 -0.699949 1.332354 3 6 0 -1.370059 0.699891 1.332352 4 6 0 -1.704560 1.154561 0.045453 5 1 0 -2.333854 -0.000062 -1.744947 6 1 0 -1.868928 -2.196274 -0.208480 7 1 0 -1.040131 -1.329603 2.151398 8 1 0 -1.040208 1.329568 2.151393 9 1 0 -1.869038 2.196182 -0.208493 10 6 0 -2.386075 -0.000062 -0.654667 11 6 0 0.139000 0.704637 -1.079572 12 6 0 0.139031 -0.704640 -1.079564 13 6 0 1.109668 -1.462122 -0.257900 14 6 0 1.918430 -0.672523 0.710600 15 6 0 1.918394 0.672623 0.710597 16 6 0 1.109589 1.462175 -0.257906 17 1 0 -0.224186 1.246699 -1.948016 18 1 0 -0.224129 -1.246729 -1.948002 19 1 0 2.545499 -1.253167 1.382945 20 1 0 2.545431 1.253305 1.382939 21 8 0 1.260496 -2.676274 -0.357931 22 8 0 1.260343 2.676337 -0.357934 23 1 0 -3.450629 -0.000094 -0.367040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0443275 0.9917854 0.6660813 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.4164900613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000002 0.008363 0.000008 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529171678 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.000106186 -0.000113859 0.000043211 2 6 0.000206930 -0.000128057 0.000047938 3 6 0.000206347 0.000127902 0.000046993 4 6 0.000105484 0.000114096 0.000043933 5 1 -0.000047505 0.000000049 0.000065411 6 1 0.000091998 -0.000029857 0.000032314 7 1 -0.000031266 -0.000022327 -0.000060684 8 1 -0.000031399 0.000022338 -0.000060644 9 1 0.000092523 0.000029902 0.000032257 10 6 -0.000089188 0.000000098 0.000088048 11 6 -0.000066612 -0.000199334 -0.000185944 12 6 -0.000066496 0.000199399 -0.000186569 13 6 -0.000067598 0.000218790 0.000025380 14 6 0.000000499 -0.000071054 0.000020227 15 6 0.000000539 0.000070930 0.000020379 16 6 -0.000067265 -0.000218845 0.000025178 17 1 -0.000022186 0.000056311 0.000054983 18 1 -0.000022565 -0.000056527 0.000054922 19 1 0.000026956 -0.000052373 0.000042173 20 1 0.000026883 0.000052445 0.000042224 21 8 -0.000131484 -0.000421713 -0.000097741 22 8 -0.000131914 0.000421797 -0.000097844 23 1 -0.000088869 -0.000000111 0.000003856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421797 RMS 0.000116996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392645 RMS 0.000080684 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02703 0.00324 0.00519 0.00656 0.00829 Eigenvalues --- 0.01170 0.01224 0.01446 0.01519 0.01855 Eigenvalues --- 0.01995 0.02171 0.02210 0.02734 0.03096 Eigenvalues --- 0.03319 0.03522 0.03707 0.04001 0.04184 Eigenvalues --- 0.04466 0.04552 0.05147 0.05321 0.05527 Eigenvalues --- 0.06308 0.07477 0.07601 0.09411 0.09653 Eigenvalues --- 0.10215 0.10468 0.10919 0.11850 0.13848 Eigenvalues --- 0.15701 0.15925 0.17531 0.20365 0.21252 Eigenvalues --- 0.22524 0.24133 0.24809 0.28117 0.29723 Eigenvalues --- 0.30820 0.31287 0.31380 0.33340 0.33425 Eigenvalues --- 0.34375 0.34489 0.35039 0.35117 0.38314 Eigenvalues --- 0.38382 0.38427 0.38608 0.40320 0.41647 Eigenvalues --- 0.59118 0.87899 0.88041 Eigenvectors required to have negative eigenvalues: R4 R11 D58 D60 D7 1 -0.55323 -0.55308 0.15444 -0.15441 0.15080 D35 D73 D67 D72 D66 1 -0.15079 -0.12985 0.12982 -0.11587 0.11584 RFO step: Lambda0=1.740279854D-06 Lambda=-2.27224511D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488341 RMS(Int)= 0.00002039 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65554 -0.00006 0.00000 0.00059 0.00059 2.65613 R2 2.04974 -0.00002 0.00000 0.00003 0.00003 2.04977 R3 2.85829 -0.00016 0.00000 -0.00047 -0.00046 2.85783 R4 4.16887 0.00030 0.00000 -0.00184 -0.00184 4.16703 R5 2.64532 -0.00017 0.00000 -0.00091 -0.00091 2.64440 R6 2.04939 -0.00004 0.00000 -0.00007 -0.00007 2.04932 R7 2.65554 -0.00006 0.00000 0.00059 0.00059 2.65612 R8 2.04939 -0.00004 0.00000 -0.00007 -0.00007 2.04932 R9 2.04974 -0.00002 0.00000 0.00003 0.00003 2.04977 R10 2.85829 -0.00016 0.00000 -0.00047 -0.00046 2.85783 R11 4.16890 0.00029 0.00000 -0.00184 -0.00184 4.16706 R12 2.06269 -0.00008 0.00000 -0.00022 -0.00022 2.06248 R13 2.08385 -0.00008 0.00000 -0.00027 -0.00027 2.08358 R14 2.66315 0.00001 0.00000 0.00119 0.00118 2.66433 R15 2.79721 0.00005 0.00000 0.00016 0.00016 2.79736 R16 2.05271 -0.00008 0.00000 -0.00019 -0.00019 2.05251 R17 2.79721 0.00005 0.00000 0.00016 0.00016 2.79737 R18 2.05271 -0.00008 0.00000 -0.00019 -0.00019 2.05252 R19 2.81281 -0.00004 0.00000 -0.00012 -0.00012 2.81269 R20 2.31976 -0.00039 0.00000 -0.00049 -0.00049 2.31927 R21 2.54196 -0.00022 0.00000 -0.00033 -0.00032 2.54163 R22 2.05486 -0.00002 0.00000 -0.00008 -0.00008 2.05478 R23 2.81281 -0.00004 0.00000 -0.00012 -0.00012 2.81269 R24 2.05486 -0.00002 0.00000 -0.00008 -0.00008 2.05478 R25 2.31977 -0.00039 0.00000 -0.00049 -0.00049 2.31927 A1 2.16664 -0.00001 0.00000 -0.00039 -0.00040 2.16624 A2 1.85892 -0.00004 0.00000 -0.00062 -0.00062 1.85830 A3 1.77431 0.00010 0.00000 0.00209 0.00209 1.77640 A4 2.16080 0.00001 0.00000 -0.00106 -0.00106 2.15974 A5 1.77541 -0.00002 0.00000 0.00228 0.00228 1.77768 A6 1.55560 -0.00001 0.00000 -0.00024 -0.00024 1.55536 A7 1.90029 0.00001 0.00000 0.00001 0.00001 1.90030 A8 2.18482 -0.00001 0.00000 -0.00009 -0.00009 2.18473 A9 2.19027 0.00001 0.00000 -0.00005 -0.00005 2.19023 A10 1.90029 0.00001 0.00000 0.00001 0.00001 1.90030 A11 2.19027 0.00001 0.00000 -0.00005 -0.00005 2.19023 A12 2.18482 -0.00001 0.00000 -0.00009 -0.00009 2.18473 A13 2.16664 -0.00001 0.00000 -0.00039 -0.00040 2.16624 A14 1.85893 -0.00004 0.00000 -0.00062 -0.00062 1.85830 A15 1.77431 0.00010 0.00000 0.00209 0.00209 1.77639 A16 2.16081 0.00001 0.00000 -0.00107 -0.00107 2.15974 A17 1.77540 -0.00002 0.00000 0.00228 0.00228 1.77768 A18 1.55559 -0.00001 0.00000 -0.00024 -0.00024 1.55535 A19 1.73697 0.00004 0.00000 0.00013 0.00013 1.73710 A20 2.02728 -0.00001 0.00000 -0.00016 -0.00016 2.02712 A21 1.89048 -0.00003 0.00000 -0.00008 -0.00008 1.89040 A22 2.02727 -0.00001 0.00000 -0.00016 -0.00016 2.02712 A23 1.89048 -0.00003 0.00000 -0.00008 -0.00008 1.89040 A24 1.88254 0.00003 0.00000 0.00032 0.00032 1.88287 A25 1.77620 -0.00004 0.00000 -0.00011 -0.00011 1.77609 A26 1.73199 0.00015 0.00000 0.00392 0.00393 1.73592 A27 1.59733 -0.00002 0.00000 0.00157 0.00157 1.59890 A28 2.10802 -0.00009 0.00000 -0.00120 -0.00122 2.10681 A29 2.09328 0.00001 0.00000 -0.00074 -0.00074 2.09254 A30 1.99067 0.00004 0.00000 -0.00041 -0.00041 1.99025 A31 1.77621 -0.00004 0.00000 -0.00011 -0.00011 1.77609 A32 1.73200 0.00015 0.00000 0.00392 0.00393 1.73593 A33 1.59733 -0.00002 0.00000 0.00157 0.00157 1.59890 A34 2.10802 -0.00009 0.00000 -0.00120 -0.00122 2.10680 A35 2.09328 0.00001 0.00000 -0.00074 -0.00074 2.09254 A36 1.99067 0.00004 0.00000 -0.00041 -0.00041 1.99025 A37 2.03310 0.00009 0.00000 0.00028 0.00026 2.03336 A38 2.14299 0.00000 0.00000 -0.00021 -0.00020 2.14280 A39 2.10707 -0.00009 0.00000 -0.00008 -0.00007 2.10700 A40 2.12994 -0.00002 0.00000 -0.00083 -0.00085 2.12909 A41 2.01793 0.00006 0.00000 0.00073 0.00074 2.01868 A42 2.13412 -0.00004 0.00000 -0.00005 -0.00004 2.13408 A43 2.12994 -0.00002 0.00000 -0.00083 -0.00085 2.12909 A44 2.13412 -0.00004 0.00000 -0.00005 -0.00004 2.13408 A45 2.01793 0.00006 0.00000 0.00074 0.00074 2.01868 A46 2.03310 0.00009 0.00000 0.00028 0.00026 2.03336 A47 2.14299 0.00000 0.00000 -0.00021 -0.00019 2.14280 A48 2.10707 -0.00009 0.00000 -0.00008 -0.00007 2.10700 D1 -3.03524 0.00005 0.00000 0.00375 0.00375 -3.03150 D2 0.23443 0.00007 0.00000 0.00479 0.00479 0.23923 D3 -0.33992 -0.00001 0.00000 -0.00101 -0.00101 -0.34092 D4 2.92976 0.00001 0.00000 0.00004 0.00004 2.92980 D5 1.27587 0.00000 0.00000 -0.00076 -0.00076 1.27511 D6 -1.73764 0.00001 0.00000 0.00029 0.00028 -1.73735 D7 0.51021 0.00003 0.00000 0.00163 0.00163 0.51184 D8 2.70010 0.00005 0.00000 0.00144 0.00144 2.70154 D9 -1.46250 0.00006 0.00000 0.00169 0.00169 -1.46081 D10 -3.07577 -0.00004 0.00000 -0.00289 -0.00289 -3.07866 D11 -0.88588 -0.00002 0.00000 -0.00308 -0.00308 -0.88897 D12 1.23470 -0.00001 0.00000 -0.00283 -0.00283 1.23187 D13 -1.26839 -0.00007 0.00000 -0.00045 -0.00045 -1.26885 D14 0.92149 -0.00005 0.00000 -0.00064 -0.00064 0.92085 D15 3.04207 -0.00004 0.00000 -0.00039 -0.00039 3.04168 D16 -1.18050 0.00003 0.00000 0.00062 0.00063 -1.17987 D17 0.98891 -0.00002 0.00000 0.00071 0.00071 0.98961 D18 2.99035 0.00003 0.00000 0.00100 0.00100 2.99135 D19 2.85283 0.00000 0.00000 -0.00083 -0.00083 2.85200 D20 -1.26095 -0.00005 0.00000 -0.00074 -0.00075 -1.26171 D21 0.74049 0.00000 0.00000 -0.00045 -0.00045 0.74003 D22 0.68144 -0.00001 0.00000 0.00003 0.00003 0.68147 D23 2.85084 -0.00006 0.00000 0.00013 0.00011 2.85096 D24 -1.43090 -0.00001 0.00000 0.00041 0.00041 -1.43049 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01301 0.00002 0.00000 0.00105 0.00105 -3.01196 D27 3.01301 -0.00002 0.00000 -0.00105 -0.00105 3.01196 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03526 -0.00005 0.00000 -0.00376 -0.00376 3.03150 D30 0.33992 0.00001 0.00000 0.00100 0.00100 0.34092 D31 -1.27586 0.00000 0.00000 0.00075 0.00076 -1.27511 D32 -0.23441 -0.00007 0.00000 -0.00480 -0.00480 -0.23921 D33 -2.92976 -0.00001 0.00000 -0.00004 -0.00004 -2.92980 D34 1.73764 -0.00001 0.00000 -0.00029 -0.00028 1.73736 D35 -0.51022 -0.00003 0.00000 -0.00163 -0.00163 -0.51184 D36 -2.70010 -0.00005 0.00000 -0.00143 -0.00143 -2.70153 D37 1.46250 -0.00006 0.00000 -0.00169 -0.00169 1.46081 D38 3.07575 0.00004 0.00000 0.00290 0.00290 3.07865 D39 0.88586 0.00002 0.00000 0.00309 0.00309 0.88895 D40 -1.23472 0.00001 0.00000 0.00284 0.00284 -1.23188 D41 1.26839 0.00007 0.00000 0.00045 0.00045 1.26884 D42 -0.92150 0.00005 0.00000 0.00064 0.00064 -0.92085 D43 -3.04208 0.00004 0.00000 0.00039 0.00039 -3.04169 D44 1.18049 -0.00003 0.00000 -0.00062 -0.00063 1.17987 D45 -0.98891 0.00002 0.00000 -0.00072 -0.00071 -0.98961 D46 -2.99035 -0.00003 0.00000 -0.00100 -0.00100 -2.99135 D47 -2.85283 0.00000 0.00000 0.00084 0.00084 -2.85200 D48 1.26095 0.00005 0.00000 0.00074 0.00075 1.26171 D49 -0.74049 0.00000 0.00000 0.00046 0.00046 -0.74003 D50 -0.68144 0.00001 0.00000 -0.00003 -0.00004 -0.68148 D51 -2.85084 0.00006 0.00000 -0.00013 -0.00012 -2.85096 D52 1.43090 0.00001 0.00000 -0.00041 -0.00041 1.43049 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.89119 -0.00012 0.00000 -0.00426 -0.00427 -1.89546 D55 1.72263 -0.00005 0.00000 0.00158 0.00158 1.72422 D56 1.89118 0.00012 0.00000 0.00427 0.00427 1.89545 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 -2.66937 0.00008 0.00000 0.00586 0.00586 -2.66352 D59 -1.72263 0.00005 0.00000 -0.00158 -0.00157 -1.72420 D60 2.66936 -0.00008 0.00000 -0.00584 -0.00584 2.66352 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 1.75161 -0.00004 0.00000 -0.00968 -0.00968 1.74193 D63 -1.39583 -0.00009 0.00000 -0.01145 -0.01145 -1.40729 D64 -0.16332 -0.00006 0.00000 -0.01179 -0.01179 -0.17511 D65 2.97242 -0.00011 0.00000 -0.01356 -0.01356 2.95886 D66 -2.85857 0.00002 0.00000 -0.00619 -0.00619 -2.86477 D67 0.27717 -0.00003 0.00000 -0.00797 -0.00797 0.26920 D68 -1.75160 0.00004 0.00000 0.00967 0.00967 -1.74193 D69 1.39585 0.00009 0.00000 0.01144 0.01144 1.40729 D70 0.16335 0.00006 0.00000 0.01178 0.01178 0.17512 D71 -2.97239 0.00011 0.00000 0.01355 0.01354 -2.95885 D72 2.85858 -0.00002 0.00000 0.00618 0.00618 2.86476 D73 -0.27716 0.00003 0.00000 0.00795 0.00795 -0.26921 D74 -0.16556 -0.00007 0.00000 -0.01198 -0.01198 -0.17754 D75 3.02740 -0.00003 0.00000 -0.00883 -0.00883 3.01857 D76 2.97031 -0.00012 0.00000 -0.01371 -0.01371 2.95660 D77 -0.11992 -0.00008 0.00000 -0.01056 -0.01056 -0.13048 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.08681 0.00004 0.00000 0.00333 0.00333 -3.08348 D80 3.08681 -0.00004 0.00000 -0.00333 -0.00333 3.08348 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.16555 0.00007 0.00000 0.01198 0.01198 0.17753 D83 -2.97032 0.00012 0.00000 0.01372 0.01372 -2.95660 D84 -3.02741 0.00003 0.00000 0.00884 0.00884 -3.01857 D85 0.11991 0.00008 0.00000 0.01057 0.01057 0.13048 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.027311 0.001800 NO RMS Displacement 0.004885 0.001200 NO Predicted change in Energy=-1.052113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594041 0.789396 0.036577 2 6 0 -1.013855 0.334564 1.298514 3 6 0 -1.013726 -1.064793 1.298519 4 6 0 -0.593824 -1.519556 0.036587 5 1 0 0.156323 -0.365018 -1.706161 6 1 0 -0.409961 1.830824 -0.204447 7 1 0 -1.398630 0.964134 2.093265 8 1 0 -1.398385 -1.694428 2.093274 9 1 0 -0.409557 -2.560952 -0.204434 10 6 0 0.133872 -0.365015 -0.614977 11 6 0 -2.354521 -1.070191 -1.212632 12 6 0 -2.354644 0.339712 -1.212630 13 6 0 -3.383798 1.095622 -0.463807 14 6 0 -4.250562 0.307078 0.453957 15 6 0 -4.250440 -1.037896 0.453959 16 6 0 -3.383534 -1.826285 -0.463803 17 1 0 -1.933337 -1.611480 -2.054843 18 1 0 -1.933564 0.881074 -2.054846 19 1 0 -4.919644 0.887621 1.084524 20 1 0 -4.919416 -1.618559 1.084528 21 8 0 -3.537053 2.307345 -0.584293 22 8 0 -3.536570 -3.038037 -0.584285 23 1 0 1.176015 -0.364915 -0.254939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405561 0.000000 3 C 2.281809 1.399358 0.000000 4 C 2.308952 2.281808 1.405560 0.000000 5 H 2.221003 3.299516 3.299516 2.221002 0.000000 6 H 1.084690 2.205079 3.317837 3.364068 2.719843 7 H 2.215370 1.084453 2.212762 3.323605 4.315109 8 H 3.323606 2.212762 1.084453 2.215369 4.315108 9 H 3.364068 3.317837 2.205080 1.084689 2.719841 10 C 1.512298 2.338405 2.338405 1.512297 1.091415 11 C 2.849188 3.174362 2.846688 2.205114 2.654276 12 C 2.205098 2.846680 3.174361 2.849195 2.654275 13 C 2.850772 3.049854 3.659293 3.856618 4.026086 14 C 3.711735 3.345191 3.615580 4.108834 4.953631 15 C 4.108826 3.615577 3.345193 3.711743 4.953629 16 C 3.856610 3.659291 3.049859 2.850782 4.026083 17 H 3.454267 3.984663 3.519884 2.485322 2.458034 18 H 2.485312 3.519881 3.984666 3.454276 2.458039 19 H 4.451818 3.950551 4.371946 5.060177 5.926422 20 H 5.060170 4.371943 3.950552 4.451823 5.926419 21 O 3.369120 3.715286 4.613402 4.867572 4.694799 22 O 4.867565 4.613400 3.715290 3.369127 4.694795 23 H 2.133193 2.774531 2.774532 2.133193 1.773645 6 7 8 9 10 6 H 0.000000 7 H 2.647282 0.000000 8 H 4.322489 2.658561 0.000000 9 H 4.391776 4.322489 2.647283 0.000000 10 C 2.299130 3.383752 3.383752 2.299130 0.000000 11 C 3.635057 3.997644 3.497553 2.649852 2.654536 12 C 2.649838 3.497544 3.997645 3.635063 2.654533 13 C 3.074329 3.239876 4.273746 4.720585 3.811865 14 C 4.183959 3.354485 3.850753 4.838636 4.562630 15 C 4.838629 3.850748 3.354490 4.183965 4.562629 16 C 4.720578 4.273743 3.239884 3.074337 3.811864 17 H 4.194532 4.911873 4.183292 2.578259 2.810737 18 H 2.578249 4.183286 4.911877 4.194541 2.810739 19 H 4.784174 3.663462 4.481497 5.821938 5.476808 20 H 5.821932 4.481494 3.663466 4.784178 5.476807 21 O 3.185916 3.680542 5.268534 5.798780 4.540720 22 O 5.798773 5.268532 3.680549 3.185924 4.540719 23 H 2.709085 3.729508 3.729510 2.709089 1.102583 11 12 13 14 15 11 C 0.000000 12 C 1.409904 0.000000 13 C 2.512150 1.480302 0.000000 14 C 2.875650 2.524496 1.488412 0.000000 15 C 2.524495 2.875650 2.478963 1.344974 0.000000 16 C 1.480300 2.512150 2.921907 2.478964 1.488412 17 H 1.086144 2.166558 3.458849 3.917202 3.462953 18 H 2.166557 1.086144 2.163473 3.462953 3.917201 19 H 3.961037 3.486595 2.190757 1.087344 2.133791 20 H 3.486594 3.961037 3.481700 2.133791 1.087344 21 O 3.633311 2.380016 1.227305 2.363921 3.574566 22 O 2.380016 3.633312 4.138235 3.574567 2.363921 23 H 3.725489 3.725483 4.792566 5.513787 5.513787 16 17 18 19 20 16 C 0.000000 17 H 2.163474 0.000000 18 H 3.458847 2.492555 0.000000 19 H 3.481701 5.001916 4.332709 0.000000 20 H 2.190757 4.332709 5.001914 2.506180 0.000000 21 O 4.138234 4.482367 2.601529 2.590777 4.484262 22 O 1.227305 2.601530 4.482367 4.484263 2.590776 23 H 4.792568 3.802847 3.802846 6.365538 6.365538 21 22 23 21 O 0.000000 22 O 5.345382 0.000000 23 H 5.427933 5.427937 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706273 -1.154483 0.042578 2 6 0 -1.378097 -0.699686 1.331400 3 6 0 -1.378106 0.699672 1.331402 4 6 0 -1.706293 1.154469 0.042584 5 1 0 -2.329493 -0.000008 -1.749526 6 1 0 -1.872665 -2.195896 -0.211044 7 1 0 -1.051423 -1.329287 2.151720 8 1 0 -1.051440 1.329275 2.151724 9 1 0 -1.872693 2.195880 -0.211039 10 6 0 -2.385435 -0.000011 -0.659546 11 6 0 0.139503 0.704952 -1.077015 12 6 0 0.139505 -0.704952 -1.077011 13 6 0 1.112182 -1.460948 -0.256241 14 6 0 1.910891 -0.672478 0.721382 15 6 0 1.910884 0.672496 0.721382 16 6 0 1.112168 1.460958 -0.256243 17 1 0 -0.220086 1.246276 -1.947287 18 1 0 -0.220073 -1.246279 -1.947286 19 1 0 2.532929 -1.253077 1.398353 20 1 0 2.532916 1.253102 1.398352 21 8 0 1.273587 -2.672685 -0.365420 22 8 0 1.273562 2.672697 -0.365422 23 1 0 -3.450736 -0.000021 -0.375252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447784 0.9887156 0.6657683 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2323258660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001369 0.000011 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529185371 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.000031783 -0.000018601 0.000006254 2 6 -0.000016631 0.000069804 -0.000042062 3 6 -0.000016466 -0.000069726 -0.000041786 4 6 0.000031561 0.000018583 0.000005801 5 1 -0.000008250 -0.000000026 -0.000012530 6 1 0.000000187 -0.000003492 -0.000001228 7 1 0.000002779 -0.000000511 -0.000006696 8 1 0.000002774 0.000000515 -0.000006705 9 1 0.000000205 0.000003496 -0.000001165 10 6 -0.000004096 0.000000013 -0.000038787 11 6 -0.000011879 -0.000048611 0.000026738 12 6 -0.000012317 0.000048558 0.000026495 13 6 0.000011849 0.000042473 -0.000002361 14 6 -0.000009757 -0.000021058 0.000021550 15 6 -0.000009862 0.000021020 0.000021529 16 6 0.000011874 -0.000042513 -0.000002331 17 1 0.000011535 -0.000002162 0.000002020 18 1 0.000011657 0.000002190 0.000002113 19 1 0.000003881 -0.000003326 0.000017975 20 1 0.000003862 0.000003351 0.000017985 21 8 -0.000018755 -0.000051756 0.000005642 22 8 -0.000018828 0.000051761 0.000005632 23 1 0.000002893 0.000000018 -0.000004081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069804 RMS 0.000023445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048947 RMS 0.000012888 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02686 0.00324 0.00519 0.00613 0.00829 Eigenvalues --- 0.01169 0.01224 0.01446 0.01515 0.01854 Eigenvalues --- 0.01996 0.02171 0.02209 0.02740 0.03096 Eigenvalues --- 0.03317 0.03522 0.03706 0.04000 0.04184 Eigenvalues --- 0.04465 0.04544 0.05144 0.05321 0.05526 Eigenvalues --- 0.06308 0.07476 0.07601 0.09409 0.09669 Eigenvalues --- 0.10216 0.10480 0.10918 0.11849 0.13847 Eigenvalues --- 0.15718 0.15923 0.17522 0.20364 0.21260 Eigenvalues --- 0.22521 0.24121 0.24808 0.28117 0.29715 Eigenvalues --- 0.30820 0.31299 0.31372 0.33340 0.33425 Eigenvalues --- 0.34375 0.34490 0.35040 0.35117 0.38314 Eigenvalues --- 0.38381 0.38427 0.38608 0.40312 0.41650 Eigenvalues --- 0.59114 0.87890 0.88039 Eigenvectors required to have negative eigenvalues: R4 R11 D58 D60 D7 1 -0.55278 -0.55263 0.15462 -0.15459 0.15060 D35 D73 D67 D72 D66 1 -0.15059 -0.13088 0.13085 -0.11708 0.11705 RFO step: Lambda0=1.420915859D-09 Lambda=-2.64493828D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040561 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65613 -0.00004 0.00000 -0.00006 -0.00006 2.65607 R2 2.04977 0.00000 0.00000 -0.00001 -0.00001 2.04976 R3 2.85783 0.00001 0.00000 0.00000 0.00000 2.85782 R4 4.16703 -0.00002 0.00000 -0.00037 -0.00037 4.16666 R5 2.64440 0.00004 0.00000 0.00011 0.00011 2.64451 R6 2.04932 0.00000 0.00000 -0.00001 -0.00001 2.04931 R7 2.65612 -0.00004 0.00000 -0.00005 -0.00005 2.65607 R8 2.04932 0.00000 0.00000 -0.00001 -0.00001 2.04931 R9 2.04977 0.00000 0.00000 -0.00001 -0.00001 2.04976 R10 2.85783 0.00001 0.00000 0.00000 0.00000 2.85782 R11 4.16706 -0.00002 0.00000 -0.00040 -0.00040 4.16666 R12 2.06248 0.00000 0.00000 0.00001 0.00001 2.06248 R13 2.08358 0.00001 0.00000 0.00002 0.00002 2.08360 R14 2.66433 0.00003 0.00000 0.00016 0.00016 2.66449 R15 2.79736 0.00001 0.00000 0.00002 0.00002 2.79738 R16 2.05251 0.00001 0.00000 0.00002 0.00002 2.05253 R17 2.79737 0.00001 0.00000 0.00002 0.00002 2.79738 R18 2.05252 0.00001 0.00000 0.00002 0.00002 2.05253 R19 2.81269 0.00002 0.00000 0.00008 0.00008 2.81277 R20 2.31927 -0.00005 0.00000 -0.00007 -0.00007 2.31920 R21 2.54163 -0.00002 0.00000 -0.00005 -0.00005 2.54158 R22 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R23 2.81269 0.00002 0.00000 0.00008 0.00008 2.81277 R24 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R25 2.31927 -0.00005 0.00000 -0.00007 -0.00007 2.31920 A1 2.16624 0.00000 0.00000 -0.00001 -0.00001 2.16623 A2 1.85830 0.00001 0.00000 0.00011 0.00011 1.85841 A3 1.77640 -0.00004 0.00000 -0.00034 -0.00034 1.77606 A4 2.15974 0.00000 0.00000 -0.00006 -0.00006 2.15968 A5 1.77768 0.00001 0.00000 0.00015 0.00015 1.77783 A6 1.55536 0.00001 0.00000 0.00010 0.00010 1.55546 A7 1.90030 0.00000 0.00000 -0.00002 -0.00002 1.90027 A8 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 A9 2.19023 0.00000 0.00000 0.00001 0.00001 2.19024 A10 1.90030 0.00000 0.00000 -0.00002 -0.00002 1.90027 A11 2.19023 0.00000 0.00000 0.00001 0.00001 2.19023 A12 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 A13 2.16624 0.00000 0.00000 -0.00001 -0.00001 2.16623 A14 1.85830 0.00001 0.00000 0.00011 0.00011 1.85841 A15 1.77639 -0.00004 0.00000 -0.00034 -0.00034 1.77606 A16 2.15974 0.00000 0.00000 -0.00007 -0.00007 2.15968 A17 1.77768 0.00001 0.00000 0.00015 0.00015 1.77783 A18 1.55535 0.00001 0.00000 0.00011 0.00011 1.55546 A19 1.73710 0.00000 0.00000 -0.00002 -0.00002 1.73707 A20 2.02712 0.00000 0.00000 0.00001 0.00001 2.02713 A21 1.89040 0.00000 0.00000 -0.00003 -0.00003 1.89037 A22 2.02712 0.00000 0.00000 0.00001 0.00001 2.02713 A23 1.89040 0.00000 0.00000 -0.00003 -0.00003 1.89037 A24 1.88287 0.00000 0.00000 0.00005 0.00005 1.88292 A25 1.77609 0.00000 0.00000 0.00000 0.00000 1.77608 A26 1.73592 0.00001 0.00000 0.00043 0.00043 1.73636 A27 1.59890 -0.00001 0.00000 -0.00015 -0.00015 1.59874 A28 2.10681 -0.00001 0.00000 -0.00010 -0.00010 2.10670 A29 2.09254 0.00000 0.00000 -0.00006 -0.00006 2.09248 A30 1.99025 0.00001 0.00000 0.00004 0.00004 1.99029 A31 1.77609 0.00000 0.00000 -0.00001 -0.00001 1.77608 A32 1.73593 0.00001 0.00000 0.00043 0.00043 1.73636 A33 1.59890 -0.00001 0.00000 -0.00016 -0.00016 1.59874 A34 2.10680 -0.00001 0.00000 -0.00010 -0.00010 2.10670 A35 2.09254 0.00000 0.00000 -0.00006 -0.00006 2.09248 A36 1.99025 0.00001 0.00000 0.00004 0.00004 1.99029 A37 2.03336 0.00001 0.00000 0.00003 0.00003 2.03339 A38 2.14280 0.00001 0.00000 0.00004 0.00004 2.14284 A39 2.10700 -0.00002 0.00000 -0.00007 -0.00007 2.10693 A40 2.12909 0.00000 0.00000 -0.00007 -0.00007 2.12902 A41 2.01868 0.00001 0.00000 0.00005 0.00005 2.01873 A42 2.13408 -0.00001 0.00000 0.00001 0.00001 2.13409 A43 2.12909 0.00000 0.00000 -0.00007 -0.00007 2.12902 A44 2.13408 -0.00001 0.00000 0.00001 0.00001 2.13409 A45 2.01868 0.00001 0.00000 0.00005 0.00005 2.01873 A46 2.03336 0.00001 0.00000 0.00003 0.00003 2.03339 A47 2.14280 0.00001 0.00000 0.00004 0.00004 2.14284 A48 2.10700 -0.00002 0.00000 -0.00007 -0.00007 2.10693 D1 -3.03150 0.00000 0.00000 0.00007 0.00007 -3.03143 D2 0.23923 -0.00001 0.00000 0.00019 0.00019 0.23942 D3 -0.34092 0.00001 0.00000 0.00013 0.00013 -0.34079 D4 2.92980 0.00001 0.00000 0.00025 0.00025 2.93005 D5 1.27511 0.00002 0.00000 0.00016 0.00016 1.27527 D6 -1.73735 0.00001 0.00000 0.00028 0.00028 -1.73707 D7 0.51184 -0.00002 0.00000 -0.00021 -0.00021 0.51163 D8 2.70154 -0.00002 0.00000 -0.00021 -0.00021 2.70132 D9 -1.46081 -0.00001 0.00000 -0.00016 -0.00016 -1.46097 D10 -3.07866 0.00000 0.00000 -0.00013 -0.00013 -3.07879 D11 -0.88897 0.00000 0.00000 -0.00013 -0.00013 -0.88910 D12 1.23187 0.00000 0.00000 -0.00008 -0.00008 1.23179 D13 -1.26885 0.00001 0.00000 0.00011 0.00011 -1.26873 D14 0.92085 0.00002 0.00000 0.00011 0.00011 0.92096 D15 3.04168 0.00002 0.00000 0.00016 0.00016 3.04185 D16 -1.17987 -0.00001 0.00000 -0.00013 -0.00013 -1.18000 D17 0.98961 -0.00002 0.00000 -0.00009 -0.00009 0.98953 D18 2.99135 -0.00001 0.00000 -0.00003 -0.00003 2.99132 D19 2.85200 0.00000 0.00000 -0.00004 -0.00004 2.85196 D20 -1.26171 -0.00001 0.00000 0.00001 0.00001 -1.26170 D21 0.74003 0.00001 0.00000 0.00006 0.00006 0.74010 D22 0.68147 0.00000 0.00000 -0.00002 -0.00002 0.68146 D23 2.85096 -0.00001 0.00000 0.00003 0.00003 2.85099 D24 -1.43049 0.00000 0.00000 0.00009 0.00009 -1.43040 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01196 0.00000 0.00000 0.00012 0.00012 -3.01184 D27 3.01196 0.00000 0.00000 -0.00013 -0.00013 3.01183 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03150 0.00000 0.00000 -0.00008 -0.00008 3.03143 D30 0.34092 -0.00001 0.00000 -0.00013 -0.00013 0.34079 D31 -1.27511 -0.00002 0.00000 -0.00016 -0.00016 -1.27527 D32 -0.23921 0.00001 0.00000 -0.00020 -0.00020 -0.23942 D33 -2.92980 -0.00001 0.00000 -0.00025 -0.00025 -2.93005 D34 1.73736 -0.00001 0.00000 -0.00028 -0.00028 1.73708 D35 -0.51184 0.00002 0.00000 0.00021 0.00021 -0.51164 D36 -2.70153 0.00002 0.00000 0.00021 0.00021 -2.70132 D37 1.46081 0.00001 0.00000 0.00016 0.00016 1.46097 D38 3.07865 0.00000 0.00000 0.00014 0.00014 3.07879 D39 0.88895 0.00000 0.00000 0.00015 0.00015 0.88910 D40 -1.23188 0.00000 0.00000 0.00009 0.00009 -1.23179 D41 1.26884 -0.00001 0.00000 -0.00011 -0.00011 1.26873 D42 -0.92085 -0.00002 0.00000 -0.00010 -0.00010 -0.92096 D43 -3.04169 -0.00002 0.00000 -0.00016 -0.00016 -3.04185 D44 1.17987 0.00001 0.00000 0.00014 0.00014 1.18000 D45 -0.98961 0.00002 0.00000 0.00009 0.00009 -0.98953 D46 -2.99135 0.00001 0.00000 0.00003 0.00003 -2.99132 D47 -2.85200 0.00000 0.00000 0.00004 0.00004 -2.85196 D48 1.26171 0.00001 0.00000 -0.00001 -0.00001 1.26170 D49 -0.74003 -0.00001 0.00000 -0.00006 -0.00006 -0.74010 D50 -0.68148 0.00000 0.00000 0.00002 0.00002 -0.68146 D51 -2.85096 0.00001 0.00000 -0.00003 -0.00003 -2.85099 D52 1.43049 0.00000 0.00000 -0.00008 -0.00008 1.43040 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.89546 -0.00001 0.00000 -0.00048 -0.00048 -1.89594 D55 1.72422 -0.00001 0.00000 -0.00022 -0.00022 1.72400 D56 1.89545 0.00001 0.00000 0.00049 0.00049 1.89594 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.66352 0.00000 0.00000 0.00028 0.00028 -2.66324 D59 -1.72420 0.00001 0.00000 0.00020 0.00020 -1.72400 D60 2.66352 0.00000 0.00000 -0.00028 -0.00028 2.66324 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 1.74193 0.00000 0.00000 -0.00065 -0.00065 1.74128 D63 -1.40729 -0.00001 0.00000 -0.00080 -0.00080 -1.40809 D64 -0.17511 0.00000 0.00000 -0.00091 -0.00091 -0.17602 D65 2.95886 -0.00001 0.00000 -0.00105 -0.00105 2.95781 D66 -2.86477 0.00000 0.00000 -0.00061 -0.00061 -2.86538 D67 0.26920 -0.00001 0.00000 -0.00076 -0.00076 0.26845 D68 -1.74193 0.00000 0.00000 0.00065 0.00065 -1.74128 D69 1.40729 0.00001 0.00000 0.00080 0.00080 1.40809 D70 0.17512 0.00000 0.00000 0.00090 0.00090 0.17602 D71 -2.95885 0.00001 0.00000 0.00104 0.00104 -2.95781 D72 2.86476 0.00000 0.00000 0.00062 0.00062 2.86538 D73 -0.26921 0.00001 0.00000 0.00077 0.00077 -0.26844 D74 -0.17754 -0.00001 0.00000 -0.00092 -0.00092 -0.17845 D75 3.01857 0.00000 0.00000 -0.00071 -0.00071 3.01785 D76 2.95660 -0.00001 0.00000 -0.00106 -0.00106 2.95554 D77 -0.13048 -0.00001 0.00000 -0.00086 -0.00086 -0.13134 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.08348 0.00000 0.00000 0.00022 0.00022 -3.08326 D80 3.08348 0.00000 0.00000 -0.00022 -0.00022 3.08326 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.17753 0.00001 0.00000 0.00092 0.00092 0.17845 D83 -2.95660 0.00001 0.00000 0.00106 0.00106 -2.95554 D84 -3.01857 0.00000 0.00000 0.00072 0.00072 -3.01785 D85 0.13048 0.00001 0.00000 0.00086 0.00086 0.13134 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001831 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.315363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593898 0.789384 0.036543 2 6 0 -1.014087 0.334593 1.298337 3 6 0 -1.013959 -1.064821 1.298340 4 6 0 -0.593688 -1.519541 0.036547 5 1 0 0.156585 -0.365013 -1.706163 6 1 0 -0.409681 1.830798 -0.204422 7 1 0 -1.399193 0.964166 2.092918 8 1 0 -1.398950 -1.694462 2.092923 9 1 0 -0.409279 -2.560923 -0.204412 10 6 0 0.134063 -0.365013 -0.614976 11 6 0 -2.354329 -1.070236 -1.212400 12 6 0 -2.354457 0.339754 -1.212403 13 6 0 -3.383977 1.095540 -0.463941 14 6 0 -4.250305 0.307064 0.454359 15 6 0 -4.250184 -1.037882 0.454362 16 6 0 -3.383713 -1.826205 -0.463935 17 1 0 -1.933028 -1.611473 -2.054598 18 1 0 -1.933253 0.881065 -2.054603 19 1 0 -4.919181 0.887616 1.085143 20 1 0 -4.918954 -1.618552 1.085149 21 8 0 -3.538022 2.307051 -0.585181 22 8 0 -3.537538 -3.037744 -0.585169 23 1 0 1.176174 -0.364918 -0.254814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405531 0.000000 3 C 2.281810 1.399414 0.000000 4 C 2.308924 2.281811 1.405531 0.000000 5 H 2.221009 3.299536 3.299536 2.221009 0.000000 6 H 1.084686 2.205045 3.317839 3.364030 2.719829 7 H 2.215339 1.084448 2.212815 3.323597 4.315110 8 H 3.323597 2.212815 1.084448 2.215339 4.315110 9 H 3.364030 3.317839 2.205045 1.084686 2.719830 10 C 1.512295 2.338475 2.338475 1.512295 1.091419 11 C 2.849063 3.173892 2.846127 2.204904 2.654398 12 C 2.204904 2.846126 3.173893 2.849063 2.654398 13 C 2.851097 3.049761 3.659205 3.856793 4.026402 14 C 3.711673 3.344572 3.615012 4.108759 4.953809 15 C 4.108758 3.615010 3.344574 3.711674 4.953810 16 C 3.856792 3.659204 3.049762 2.851099 4.026403 17 H 3.454020 3.984194 3.519334 2.484990 2.457958 18 H 2.484988 3.519333 3.984193 3.454019 2.457955 19 H 4.451660 3.949816 4.371295 5.060024 5.926539 20 H 5.060023 4.371294 3.949817 4.451662 5.926540 21 O 3.370121 3.715976 4.613899 4.868106 4.695386 22 O 4.868105 4.613898 3.715977 3.370123 4.695387 23 H 2.133180 2.774677 2.774677 2.133180 1.773689 6 7 8 9 10 6 H 0.000000 7 H 2.647254 0.000000 8 H 4.322488 2.658628 0.000000 9 H 4.391721 4.322488 2.647254 0.000000 10 C 2.299087 3.383826 3.383826 2.299087 0.000000 11 C 3.635062 3.997024 3.496794 2.649794 2.654496 12 C 2.649791 3.496793 3.997025 3.635063 2.654496 13 C 3.074800 3.239468 4.273406 4.720795 3.812169 14 C 4.184036 3.353431 3.849834 4.838678 4.562659 15 C 4.838676 3.849832 3.353433 4.184039 4.562659 16 C 4.720793 4.273404 3.239469 3.074803 3.812170 17 H 4.194398 4.911292 4.182590 2.578072 2.810524 18 H 2.578068 4.182589 4.911292 4.194398 2.810521 19 H 4.784157 3.662210 4.480488 5.821905 5.476747 20 H 5.821903 4.480485 3.662212 4.784161 5.476748 21 O 3.187211 3.681051 5.268773 5.799240 4.541478 22 O 5.799238 5.268771 3.681052 3.187215 4.541479 23 H 2.708993 3.729721 3.729721 2.708992 1.102593 11 12 13 14 15 11 C 0.000000 12 C 1.409990 0.000000 13 C 2.512160 1.480311 0.000000 14 C 2.875720 2.524560 1.488454 0.000000 15 C 2.524561 2.875720 2.478928 1.344946 0.000000 16 C 1.480311 2.512160 2.921745 2.478928 1.488454 17 H 1.086154 2.166607 3.458810 3.917324 3.463105 18 H 2.166607 1.086154 2.163517 3.463106 3.917324 19 H 3.961105 3.486643 2.190832 1.087347 2.133772 20 H 3.486643 3.961105 3.481685 2.133772 1.087347 21 O 3.633262 2.380019 1.227268 2.363882 3.574409 22 O 2.380019 3.633262 4.137912 3.574409 2.363882 23 H 3.725439 3.725439 4.792875 5.513725 5.513725 16 17 18 19 20 16 C 0.000000 17 H 2.163517 0.000000 18 H 3.458810 2.492538 0.000000 19 H 3.481685 5.002053 4.332876 0.000000 20 H 2.190832 4.332876 5.002053 2.506168 0.000000 21 O 4.137912 4.482190 2.601523 2.590826 4.484120 22 O 1.227268 2.601523 4.482190 4.484120 2.590826 23 H 4.792876 3.802665 3.802663 6.365349 6.365350 21 22 23 21 O 0.000000 22 O 5.344795 0.000000 23 H 5.428830 5.428832 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706544 -1.154463 0.042619 2 6 0 -1.377990 -0.699707 1.331326 3 6 0 -1.377992 0.699707 1.331326 4 6 0 -1.706546 1.154462 0.042618 5 1 0 -2.329868 -0.000002 -1.749466 6 1 0 -1.873080 -2.195861 -0.210954 7 1 0 -1.050982 -1.329313 2.151503 8 1 0 -1.050985 1.329315 2.151502 9 1 0 -1.873085 2.195860 -0.210955 10 6 0 -2.385747 -0.000001 -0.659478 11 6 0 0.139180 0.704995 -1.076702 12 6 0 0.139180 -0.704995 -1.076702 13 6 0 1.112239 -1.460872 -0.256260 14 6 0 1.910473 -0.672472 0.721872 15 6 0 1.910473 0.672473 0.721872 16 6 0 1.112239 1.460873 -0.256260 17 1 0 -0.220519 1.246269 -1.946972 18 1 0 -0.220520 -1.246269 -1.946971 19 1 0 2.532283 -1.253083 1.399048 20 1 0 2.532282 1.253085 1.399048 21 8 0 1.274482 -2.672397 -0.366132 22 8 0 1.274481 2.672398 -0.366132 23 1 0 -3.451026 -0.000002 -0.375064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448735 0.9885631 0.6657568 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2327492504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529185525 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.000002637 -0.000005773 -0.000018554 2 6 -0.000000228 -0.000004201 -0.000008293 3 6 -0.000000332 0.000004145 -0.000008495 4 6 0.000002686 0.000005903 -0.000018342 5 1 -0.000006955 0.000000006 -0.000009015 6 1 -0.000000570 0.000000757 -0.000002700 7 1 0.000007247 0.000000248 -0.000002168 8 1 0.000007234 -0.000000254 -0.000002164 9 1 -0.000000624 -0.000000767 -0.000002760 10 6 0.000001030 -0.000000022 -0.000006702 11 6 -0.000001059 -0.000010719 0.000009736 12 6 -0.000000919 0.000010686 0.000009780 13 6 -0.000002445 -0.000000714 0.000007134 14 6 0.000004550 0.000001510 0.000009961 15 6 0.000004544 -0.000001508 0.000009973 16 6 -0.000002321 0.000000697 0.000007102 17 1 -0.000007878 0.000000255 0.000000306 18 1 -0.000007978 -0.000000271 0.000000224 19 1 0.000004496 -0.000000387 0.000011915 20 1 0.000004488 0.000000397 0.000011913 21 8 -0.000003233 -0.000000517 0.000006666 22 8 -0.000003255 0.000000540 0.000006664 23 1 -0.000001117 -0.000000010 -0.000012178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018554 RMS 0.000006297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010050 RMS 0.000002497 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02704 0.00324 0.00519 0.00705 0.00829 Eigenvalues --- 0.01167 0.01224 0.01446 0.01511 0.01854 Eigenvalues --- 0.01997 0.02171 0.02208 0.02740 0.03096 Eigenvalues --- 0.03324 0.03522 0.03706 0.04000 0.04175 Eigenvalues --- 0.04465 0.04508 0.05143 0.05321 0.05526 Eigenvalues --- 0.06308 0.07475 0.07600 0.09409 0.09490 Eigenvalues --- 0.10216 0.10414 0.10918 0.11849 0.13854 Eigenvalues --- 0.15709 0.15923 0.17522 0.20364 0.21250 Eigenvalues --- 0.22521 0.24120 0.24808 0.28116 0.29702 Eigenvalues --- 0.30820 0.31297 0.31371 0.33340 0.33425 Eigenvalues --- 0.34375 0.34490 0.35038 0.35117 0.38314 Eigenvalues --- 0.38379 0.38427 0.38608 0.40303 0.41650 Eigenvalues --- 0.59107 0.87861 0.88039 Eigenvectors required to have negative eigenvalues: R11 R4 D60 D58 D35 1 -0.55422 -0.55393 -0.15754 0.15751 -0.14794 D7 D67 D73 D37 D9 1 0.14792 0.11972 -0.11962 -0.11159 0.11158 RFO step: Lambda0=3.213093127D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65607 0.00000 0.00000 -0.00003 -0.00003 2.65604 R2 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R3 2.85782 0.00000 0.00000 -0.00002 -0.00002 2.85781 R4 4.16666 -0.00001 0.00000 0.00013 0.00013 4.16679 R5 2.64451 -0.00001 0.00000 0.00001 0.00001 2.64451 R6 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R7 2.65607 0.00000 0.00000 -0.00003 -0.00003 2.65604 R8 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R9 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R10 2.85782 0.00000 0.00000 -0.00002 -0.00002 2.85781 R11 4.16666 -0.00001 0.00000 0.00013 0.00013 4.16680 R12 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R13 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 R14 2.66449 0.00001 0.00000 -0.00001 -0.00001 2.66448 R15 2.79738 0.00000 0.00000 0.00000 0.00000 2.79738 R16 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R17 2.79738 0.00000 0.00000 0.00000 0.00000 2.79738 R18 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R19 2.81277 0.00000 0.00000 -0.00001 -0.00001 2.81276 R20 2.31920 0.00000 0.00000 0.00000 0.00000 2.31920 R21 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R22 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R23 2.81277 0.00000 0.00000 -0.00001 -0.00001 2.81276 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.31920 0.00000 0.00000 0.00000 0.00000 2.31920 A1 2.16623 0.00000 0.00000 -0.00001 -0.00001 2.16622 A2 1.85841 0.00000 0.00000 0.00002 0.00002 1.85844 A3 1.77606 -0.00001 0.00000 -0.00013 -0.00013 1.77593 A4 2.15968 0.00000 0.00000 0.00003 0.00003 2.15970 A5 1.77783 0.00000 0.00000 0.00002 0.00002 1.77785 A6 1.55546 0.00001 0.00000 0.00003 0.00003 1.55549 A7 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A8 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 A9 2.19024 0.00000 0.00000 0.00000 0.00000 2.19023 A10 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A11 2.19023 0.00000 0.00000 0.00000 0.00000 2.19023 A12 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 A13 2.16623 0.00000 0.00000 -0.00001 -0.00001 2.16622 A14 1.85841 0.00000 0.00000 0.00003 0.00003 1.85844 A15 1.77606 -0.00001 0.00000 -0.00013 -0.00013 1.77593 A16 2.15968 0.00000 0.00000 0.00003 0.00003 2.15970 A17 1.77783 0.00000 0.00000 0.00002 0.00002 1.77785 A18 1.55546 0.00001 0.00000 0.00003 0.00003 1.55549 A19 1.73707 0.00000 0.00000 0.00001 0.00001 1.73709 A20 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 A21 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89037 A22 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 A23 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89037 A24 1.88292 0.00000 0.00000 0.00000 0.00000 1.88292 A25 1.77608 0.00000 0.00000 -0.00001 -0.00001 1.77608 A26 1.73636 0.00000 0.00000 -0.00001 -0.00001 1.73635 A27 1.59874 0.00000 0.00000 -0.00005 -0.00005 1.59869 A28 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A29 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A30 1.99029 0.00000 0.00000 0.00002 0.00002 1.99031 A31 1.77608 0.00000 0.00000 -0.00001 -0.00001 1.77608 A32 1.73636 0.00000 0.00000 -0.00001 -0.00001 1.73635 A33 1.59874 0.00000 0.00000 -0.00005 -0.00005 1.59869 A34 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A35 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A36 1.99029 0.00000 0.00000 0.00002 0.00002 1.99031 A37 2.03339 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.14284 0.00000 0.00000 0.00001 0.00001 2.14285 A39 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A40 2.12902 0.00000 0.00000 0.00000 0.00000 2.12901 A41 2.01873 0.00000 0.00000 0.00000 0.00000 2.01873 A42 2.13409 0.00000 0.00000 0.00000 0.00000 2.13408 A43 2.12902 0.00000 0.00000 0.00000 0.00000 2.12901 A44 2.13409 0.00000 0.00000 0.00000 0.00000 2.13408 A45 2.01873 0.00000 0.00000 0.00000 0.00000 2.01873 A46 2.03339 0.00000 0.00000 0.00000 0.00000 2.03338 A47 2.14284 0.00000 0.00000 0.00001 0.00001 2.14285 A48 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 D1 -3.03143 0.00000 0.00000 -0.00003 -0.00003 -3.03145 D2 0.23942 0.00000 0.00000 -0.00001 -0.00001 0.23940 D3 -0.34079 0.00000 0.00000 0.00006 0.00006 -0.34073 D4 2.93005 0.00000 0.00000 0.00008 0.00008 2.93013 D5 1.27527 0.00000 0.00000 0.00006 0.00006 1.27533 D6 -1.73707 0.00000 0.00000 0.00008 0.00008 -1.73700 D7 0.51163 0.00000 0.00000 -0.00010 -0.00010 0.51154 D8 2.70132 0.00000 0.00000 -0.00008 -0.00008 2.70124 D9 -1.46097 0.00000 0.00000 -0.00009 -0.00009 -1.46106 D10 -3.07879 0.00000 0.00000 -0.00002 -0.00002 -3.07881 D11 -0.88910 0.00000 0.00000 -0.00001 -0.00001 -0.88910 D12 1.23179 0.00000 0.00000 -0.00001 -0.00001 1.23178 D13 -1.26873 0.00001 0.00000 0.00003 0.00003 -1.26871 D14 0.92096 0.00000 0.00000 0.00004 0.00004 0.92100 D15 3.04185 0.00001 0.00000 0.00003 0.00003 3.04188 D16 -1.18000 0.00000 0.00000 -0.00004 -0.00004 -1.18004 D17 0.98953 0.00000 0.00000 -0.00005 -0.00005 0.98948 D18 2.99132 0.00000 0.00000 -0.00004 -0.00004 2.99128 D19 2.85196 0.00000 0.00000 0.00002 0.00002 2.85198 D20 -1.26170 0.00000 0.00000 0.00001 0.00001 -1.26169 D21 0.74010 0.00000 0.00000 0.00002 0.00002 0.74012 D22 0.68146 0.00000 0.00000 -0.00002 -0.00002 0.68144 D23 2.85099 0.00000 0.00000 -0.00002 -0.00002 2.85097 D24 -1.43040 0.00000 0.00000 -0.00001 -0.00001 -1.43041 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01184 0.00000 0.00000 0.00002 0.00002 -3.01182 D27 3.01183 0.00000 0.00000 -0.00002 -0.00002 3.01182 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03143 0.00000 0.00000 0.00003 0.00003 3.03146 D30 0.34079 0.00000 0.00000 -0.00006 -0.00006 0.34073 D31 -1.27527 0.00000 0.00000 -0.00006 -0.00006 -1.27533 D32 -0.23942 0.00000 0.00000 0.00001 0.00001 -0.23940 D33 -2.93005 0.00000 0.00000 -0.00008 -0.00008 -2.93013 D34 1.73708 0.00000 0.00000 -0.00008 -0.00008 1.73700 D35 -0.51164 0.00000 0.00000 0.00010 0.00010 -0.51154 D36 -2.70132 0.00000 0.00000 0.00008 0.00008 -2.70124 D37 1.46097 0.00000 0.00000 0.00009 0.00009 1.46106 D38 3.07879 0.00000 0.00000 0.00002 0.00002 3.07880 D39 0.88910 0.00000 0.00000 0.00000 0.00000 0.88910 D40 -1.23179 0.00000 0.00000 0.00001 0.00001 -1.23178 D41 1.26873 -0.00001 0.00000 -0.00003 -0.00003 1.26870 D42 -0.92096 0.00000 0.00000 -0.00004 -0.00004 -0.92100 D43 -3.04185 -0.00001 0.00000 -0.00003 -0.00003 -3.04188 D44 1.18000 0.00000 0.00000 0.00004 0.00004 1.18004 D45 -0.98953 0.00000 0.00000 0.00005 0.00005 -0.98948 D46 -2.99132 0.00000 0.00000 0.00004 0.00004 -2.99129 D47 -2.85196 0.00000 0.00000 -0.00002 -0.00002 -2.85198 D48 1.26170 0.00000 0.00000 -0.00002 -0.00002 1.26169 D49 -0.74010 0.00000 0.00000 -0.00002 -0.00002 -0.74012 D50 -0.68146 0.00000 0.00000 0.00001 0.00001 -0.68144 D51 -2.85099 0.00000 0.00000 0.00002 0.00002 -2.85097 D52 1.43040 0.00000 0.00000 0.00001 0.00001 1.43041 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.89594 0.00000 0.00000 0.00002 0.00002 -1.89593 D55 1.72400 0.00000 0.00000 -0.00006 -0.00006 1.72394 D56 1.89594 0.00000 0.00000 -0.00002 -0.00002 1.89593 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.66324 0.00000 0.00000 -0.00007 -0.00007 -2.66331 D59 -1.72400 0.00000 0.00000 0.00006 0.00006 -1.72394 D60 2.66324 0.00000 0.00000 0.00008 0.00008 2.66332 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.74128 0.00000 0.00000 -0.00007 -0.00007 1.74121 D63 -1.40809 0.00000 0.00000 -0.00008 -0.00008 -1.40817 D64 -0.17602 0.00000 0.00000 -0.00006 -0.00006 -0.17607 D65 2.95781 0.00000 0.00000 -0.00006 -0.00006 2.95774 D66 -2.86538 0.00000 0.00000 -0.00013 -0.00013 -2.86550 D67 0.26845 0.00000 0.00000 -0.00014 -0.00014 0.26831 D68 -1.74128 0.00000 0.00000 0.00007 0.00007 -1.74121 D69 1.40809 0.00000 0.00000 0.00008 0.00008 1.40816 D70 0.17602 0.00000 0.00000 0.00006 0.00006 0.17607 D71 -2.95781 0.00000 0.00000 0.00007 0.00007 -2.95774 D72 2.86538 0.00000 0.00000 0.00012 0.00012 2.86550 D73 -0.26844 0.00000 0.00000 0.00013 0.00013 -0.26831 D74 -0.17845 0.00000 0.00000 -0.00006 -0.00006 -0.17851 D75 3.01785 0.00000 0.00000 -0.00003 -0.00003 3.01782 D76 2.95554 0.00000 0.00000 -0.00007 -0.00007 2.95548 D77 -0.13134 0.00000 0.00000 -0.00004 -0.00004 -0.13138 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.08326 0.00000 0.00000 0.00003 0.00003 -3.08323 D80 3.08326 0.00000 0.00000 -0.00003 -0.00003 3.08323 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.17845 0.00000 0.00000 0.00006 0.00006 0.17851 D83 -2.95554 0.00000 0.00000 0.00007 0.00007 -2.95548 D84 -3.01785 0.00000 0.00000 0.00003 0.00003 -3.01783 D85 0.13134 0.00000 0.00000 0.00004 0.00004 0.13138 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.222296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4055 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5123 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2049 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4055 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5123 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2049 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(10,23) 1.1026 -DE/DX = 0.0 ! ! R14 R(11,12) 1.41 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4803 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0862 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4885 -DE/DX = 0.0 ! ! R20 R(13,21) 1.2273 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3449 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0873 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R24 R(15,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(16,22) 1.2273 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.116 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.4791 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.7606 -DE/DX = 0.0 ! ! A4 A(6,1,10) 123.7404 -DE/DX = 0.0 ! ! A5 A(6,1,12) 101.8623 -DE/DX = 0.0 ! ! A6 A(10,1,12) 89.1212 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8776 -DE/DX = 0.0 ! ! A8 A(1,2,7) 125.1759 -DE/DX = 0.0 ! ! A9 A(3,2,7) 125.4912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.8776 -DE/DX = 0.0 ! ! A11 A(2,3,8) 125.4912 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.1759 -DE/DX = 0.0 ! ! A13 A(3,4,9) 124.1159 -DE/DX = 0.0 ! ! A14 A(3,4,10) 106.4791 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.7606 -DE/DX = 0.0 ! ! A16 A(9,4,10) 123.7404 -DE/DX = 0.0 ! ! A17 A(9,4,11) 101.8624 -DE/DX = 0.0 ! ! A18 A(10,4,11) 89.1212 -DE/DX = 0.0 ! ! A19 A(1,10,4) 99.5269 -DE/DX = 0.0 ! ! A20 A(1,10,5) 116.1457 -DE/DX = 0.0 ! ! A21 A(1,10,23) 108.3104 -DE/DX = 0.0 ! ! A22 A(4,10,5) 116.1457 -DE/DX = 0.0 ! ! A23 A(4,10,23) 108.3104 -DE/DX = 0.0 ! ! A24 A(5,10,23) 107.8832 -DE/DX = 0.0 ! ! A25 A(4,11,12) 101.7621 -DE/DX = 0.0 ! ! A26 A(4,11,16) 99.486 -DE/DX = 0.0 ! ! A27 A(4,11,17) 91.6013 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.7052 -DE/DX = 0.0 ! ! A29 A(12,11,17) 119.8902 -DE/DX = 0.0 ! ! A30 A(16,11,17) 114.0354 -DE/DX = 0.0 ! ! A31 A(1,12,11) 101.7621 -DE/DX = 0.0 ! ! A32 A(1,12,13) 99.486 -DE/DX = 0.0 ! ! A33 A(1,12,18) 91.6012 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.7052 -DE/DX = 0.0 ! ! A35 A(11,12,18) 119.8903 -DE/DX = 0.0 ! ! A36 A(13,12,18) 114.0354 -DE/DX = 0.0 ! ! A37 A(12,13,14) 116.5045 -DE/DX = 0.0 ! ! A38 A(12,13,21) 122.7756 -DE/DX = 0.0 ! ! A39 A(14,13,21) 120.7184 -DE/DX = 0.0 ! ! A40 A(13,14,15) 121.9836 -DE/DX = 0.0 ! ! A41 A(13,14,19) 115.6647 -DE/DX = 0.0 ! ! A42 A(15,14,19) 122.2741 -DE/DX = 0.0 ! ! A43 A(14,15,16) 121.9836 -DE/DX = 0.0 ! ! A44 A(14,15,20) 122.2741 -DE/DX = 0.0 ! ! A45 A(16,15,20) 115.6647 -DE/DX = 0.0 ! ! A46 A(11,16,15) 116.5045 -DE/DX = 0.0 ! ! A47 A(11,16,22) 122.7756 -DE/DX = 0.0 ! ! A48 A(15,16,22) 120.7184 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.688 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 13.7175 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -19.526 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 167.8795 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 73.0675 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -99.527 -DE/DX = 0.0 ! ! D7 D(2,1,10,4) 29.3145 -DE/DX = 0.0 ! ! D8 D(2,1,10,5) 154.7744 -DE/DX = 0.0 ! ! D9 D(2,1,10,23) -83.7075 -DE/DX = 0.0 ! ! D10 D(6,1,10,4) -176.4015 -DE/DX = 0.0 ! ! D11 D(6,1,10,5) -50.9416 -DE/DX = 0.0 ! ! D12 D(6,1,10,23) 70.5765 -DE/DX = 0.0 ! ! D13 D(12,1,10,4) -72.693 -DE/DX = 0.0 ! ! D14 D(12,1,10,5) 52.7668 -DE/DX = 0.0 ! ! D15 D(12,1,10,23) 174.2849 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) -67.6091 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 56.6957 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 171.3902 -DE/DX = 0.0 ! ! D19 D(6,1,12,11) 163.4051 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -72.2901 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 42.4044 -DE/DX = 0.0 ! ! D22 D(10,1,12,11) 39.0447 -DE/DX = 0.0 ! ! D23 D(10,1,12,13) 163.3496 -DE/DX = 0.0 ! ! D24 D(10,1,12,18) -81.9559 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) -172.5654 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 172.5654 -DE/DX = 0.0 ! ! D28 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,9) 173.6879 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 19.526 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -73.0674 -DE/DX = 0.0 ! ! D32 D(8,3,4,9) -13.7176 -DE/DX = 0.0 ! ! D33 D(8,3,4,10) -167.8795 -DE/DX = 0.0 ! ! D34 D(8,3,4,11) 99.5271 -DE/DX = 0.0 ! ! D35 D(3,4,10,1) -29.3145 -DE/DX = 0.0 ! ! D36 D(3,4,10,5) -154.7744 -DE/DX = 0.0 ! ! D37 D(3,4,10,23) 83.7075 -DE/DX = 0.0 ! ! D38 D(9,4,10,1) 176.4016 -DE/DX = 0.0 ! ! D39 D(9,4,10,5) 50.9417 -DE/DX = 0.0 ! ! D40 D(9,4,10,23) -70.5764 -DE/DX = 0.0 ! ! D41 D(11,4,10,1) 72.693 -DE/DX = 0.0 ! ! D42 D(11,4,10,5) -52.7669 -DE/DX = 0.0 ! ! D43 D(11,4,10,23) -174.285 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 67.6092 -DE/DX = 0.0 ! ! D45 D(3,4,11,16) -56.6957 -DE/DX = 0.0 ! ! D46 D(3,4,11,17) -171.3902 -DE/DX = 0.0 ! ! D47 D(9,4,11,12) -163.405 -DE/DX = 0.0 ! ! D48 D(9,4,11,16) 72.2902 -DE/DX = 0.0 ! ! D49 D(9,4,11,17) -42.4044 -DE/DX = 0.0 ! ! D50 D(10,4,11,12) -39.0447 -DE/DX = 0.0 ! ! D51 D(10,4,11,16) -163.3495 -DE/DX = 0.0 ! ! D52 D(10,4,11,17) 81.956 -DE/DX = 0.0 ! ! D53 D(4,11,12,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,11,12,13) -108.6296 -DE/DX = 0.0 ! ! D55 D(4,11,12,18) 98.7779 -DE/DX = 0.0 ! ! D56 D(16,11,12,1) 108.6296 -DE/DX = 0.0 ! ! D57 D(16,11,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(16,11,12,18) -152.5925 -DE/DX = 0.0 ! ! D59 D(17,11,12,1) -98.7781 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) 152.5924 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -0.0001 -DE/DX = 0.0 ! ! D62 D(4,11,16,15) 99.7678 -DE/DX = 0.0 ! ! D63 D(4,11,16,22) -80.6773 -DE/DX = 0.0 ! ! D64 D(12,11,16,15) -10.0851 -DE/DX = 0.0 ! ! D65 D(12,11,16,22) 169.4698 -DE/DX = 0.0 ! ! D66 D(17,11,16,15) -164.174 -DE/DX = 0.0 ! ! D67 D(17,11,16,22) 15.3808 -DE/DX = 0.0 ! ! D68 D(1,12,13,14) -99.7678 -DE/DX = 0.0 ! ! D69 D(1,12,13,21) 80.6774 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) 10.0851 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -169.4698 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 164.1741 -DE/DX = 0.0 ! ! D73 D(18,12,13,21) -15.3807 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -10.2246 -DE/DX = 0.0 ! ! D75 D(12,13,14,19) 172.9104 -DE/DX = 0.0 ! ! D76 D(21,13,14,15) 169.3401 -DE/DX = 0.0 ! ! D77 D(21,13,14,19) -7.525 -DE/DX = 0.0 ! ! D78 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D79 D(13,14,15,20) -176.6578 -DE/DX = 0.0 ! ! D80 D(19,14,15,16) 176.6578 -DE/DX = 0.0 ! ! D81 D(19,14,15,20) 0.0 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 10.2246 -DE/DX = 0.0 ! ! D83 D(14,15,16,22) -169.3401 -DE/DX = 0.0 ! ! D84 D(20,15,16,11) -172.9103 -DE/DX = 0.0 ! ! D85 D(20,15,16,22) 7.525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593898 0.789384 0.036543 2 6 0 -1.014087 0.334593 1.298337 3 6 0 -1.013959 -1.064821 1.298340 4 6 0 -0.593688 -1.519541 0.036547 5 1 0 0.156585 -0.365013 -1.706163 6 1 0 -0.409681 1.830798 -0.204422 7 1 0 -1.399193 0.964166 2.092918 8 1 0 -1.398950 -1.694462 2.092923 9 1 0 -0.409279 -2.560923 -0.204412 10 6 0 0.134063 -0.365013 -0.614976 11 6 0 -2.354329 -1.070236 -1.212400 12 6 0 -2.354457 0.339754 -1.212403 13 6 0 -3.383977 1.095540 -0.463941 14 6 0 -4.250305 0.307064 0.454359 15 6 0 -4.250184 -1.037882 0.454362 16 6 0 -3.383713 -1.826205 -0.463935 17 1 0 -1.933028 -1.611473 -2.054598 18 1 0 -1.933253 0.881065 -2.054603 19 1 0 -4.919181 0.887616 1.085143 20 1 0 -4.918954 -1.618552 1.085149 21 8 0 -3.538022 2.307051 -0.585181 22 8 0 -3.537538 -3.037744 -0.585169 23 1 0 1.176174 -0.364918 -0.254814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405531 0.000000 3 C 2.281810 1.399414 0.000000 4 C 2.308924 2.281811 1.405531 0.000000 5 H 2.221009 3.299536 3.299536 2.221009 0.000000 6 H 1.084686 2.205045 3.317839 3.364030 2.719829 7 H 2.215339 1.084448 2.212815 3.323597 4.315110 8 H 3.323597 2.212815 1.084448 2.215339 4.315110 9 H 3.364030 3.317839 2.205045 1.084686 2.719830 10 C 1.512295 2.338475 2.338475 1.512295 1.091419 11 C 2.849063 3.173892 2.846127 2.204904 2.654398 12 C 2.204904 2.846126 3.173893 2.849063 2.654398 13 C 2.851097 3.049761 3.659205 3.856793 4.026402 14 C 3.711673 3.344572 3.615012 4.108759 4.953809 15 C 4.108758 3.615010 3.344574 3.711674 4.953810 16 C 3.856792 3.659204 3.049762 2.851099 4.026403 17 H 3.454020 3.984194 3.519334 2.484990 2.457958 18 H 2.484988 3.519333 3.984193 3.454019 2.457955 19 H 4.451660 3.949816 4.371295 5.060024 5.926539 20 H 5.060023 4.371294 3.949817 4.451662 5.926540 21 O 3.370121 3.715976 4.613899 4.868106 4.695386 22 O 4.868105 4.613898 3.715977 3.370123 4.695387 23 H 2.133180 2.774677 2.774677 2.133180 1.773689 6 7 8 9 10 6 H 0.000000 7 H 2.647254 0.000000 8 H 4.322488 2.658628 0.000000 9 H 4.391721 4.322488 2.647254 0.000000 10 C 2.299087 3.383826 3.383826 2.299087 0.000000 11 C 3.635062 3.997024 3.496794 2.649794 2.654496 12 C 2.649791 3.496793 3.997025 3.635063 2.654496 13 C 3.074800 3.239468 4.273406 4.720795 3.812169 14 C 4.184036 3.353431 3.849834 4.838678 4.562659 15 C 4.838676 3.849832 3.353433 4.184039 4.562659 16 C 4.720793 4.273404 3.239469 3.074803 3.812170 17 H 4.194398 4.911292 4.182590 2.578072 2.810524 18 H 2.578068 4.182589 4.911292 4.194398 2.810521 19 H 4.784157 3.662210 4.480488 5.821905 5.476747 20 H 5.821903 4.480485 3.662212 4.784161 5.476748 21 O 3.187211 3.681051 5.268773 5.799240 4.541478 22 O 5.799238 5.268771 3.681052 3.187215 4.541479 23 H 2.708993 3.729721 3.729721 2.708992 1.102593 11 12 13 14 15 11 C 0.000000 12 C 1.409990 0.000000 13 C 2.512160 1.480311 0.000000 14 C 2.875720 2.524560 1.488454 0.000000 15 C 2.524561 2.875720 2.478928 1.344946 0.000000 16 C 1.480311 2.512160 2.921745 2.478928 1.488454 17 H 1.086154 2.166607 3.458810 3.917324 3.463105 18 H 2.166607 1.086154 2.163517 3.463106 3.917324 19 H 3.961105 3.486643 2.190832 1.087347 2.133772 20 H 3.486643 3.961105 3.481685 2.133772 1.087347 21 O 3.633262 2.380019 1.227268 2.363882 3.574409 22 O 2.380019 3.633262 4.137912 3.574409 2.363882 23 H 3.725439 3.725439 4.792875 5.513725 5.513725 16 17 18 19 20 16 C 0.000000 17 H 2.163517 0.000000 18 H 3.458810 2.492538 0.000000 19 H 3.481685 5.002053 4.332876 0.000000 20 H 2.190832 4.332876 5.002053 2.506168 0.000000 21 O 4.137912 4.482190 2.601523 2.590826 4.484120 22 O 1.227268 2.601523 4.482190 4.484120 2.590826 23 H 4.792876 3.802665 3.802663 6.365349 6.365350 21 22 23 21 O 0.000000 22 O 5.344795 0.000000 23 H 5.428830 5.428832 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706544 -1.154463 0.042619 2 6 0 -1.377990 -0.699707 1.331326 3 6 0 -1.377992 0.699707 1.331326 4 6 0 -1.706546 1.154462 0.042618 5 1 0 -2.329868 -0.000002 -1.749466 6 1 0 -1.873080 -2.195861 -0.210954 7 1 0 -1.050982 -1.329313 2.151503 8 1 0 -1.050985 1.329315 2.151502 9 1 0 -1.873085 2.195860 -0.210955 10 6 0 -2.385747 -0.000001 -0.659478 11 6 0 0.139180 0.704995 -1.076702 12 6 0 0.139180 -0.704995 -1.076702 13 6 0 1.112239 -1.460872 -0.256260 14 6 0 1.910473 -0.672472 0.721872 15 6 0 1.910473 0.672473 0.721872 16 6 0 1.112239 1.460873 -0.256260 17 1 0 -0.220519 1.246269 -1.946972 18 1 0 -0.220520 -1.246269 -1.946971 19 1 0 2.532283 -1.253083 1.399048 20 1 0 2.532282 1.253085 1.399048 21 8 0 1.274482 -2.672397 -0.366132 22 8 0 1.274481 2.672398 -0.366132 23 1 0 -3.451026 -0.000002 -0.375064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448735 0.9885631 0.6657568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13270 -19.13270 -10.27483 -10.27482 -10.22601 Alpha occ. eigenvalues -- -10.22600 -10.21468 -10.21387 -10.21359 -10.20935 Alpha occ. eigenvalues -- -10.20885 -10.20767 -10.20714 -1.03154 -1.02944 Alpha occ. eigenvalues -- -0.88965 -0.83374 -0.76996 -0.72878 -0.72786 Alpha occ. eigenvalues -- -0.68579 -0.62326 -0.58491 -0.57990 -0.54923 Alpha occ. eigenvalues -- -0.53777 -0.49217 -0.48233 -0.46757 -0.46721 Alpha occ. eigenvalues -- -0.44676 -0.41702 -0.40752 -0.40696 -0.40004 Alpha occ. eigenvalues -- -0.39571 -0.39319 -0.39080 -0.37877 -0.37210 Alpha occ. eigenvalues -- -0.32853 -0.28686 -0.25805 -0.25401 -0.25143 Alpha occ. eigenvalues -- -0.24115 Alpha virt. eigenvalues -- -0.09083 -0.03741 -0.02161 0.04090 0.06872 Alpha virt. eigenvalues -- 0.08015 0.10835 0.12069 0.13553 0.13579 Alpha virt. eigenvalues -- 0.15096 0.15137 0.15962 0.17377 0.17489 Alpha virt. eigenvalues -- 0.19694 0.19872 0.20672 0.21915 0.25275 Alpha virt. eigenvalues -- 0.26952 0.29513 0.31836 0.33574 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37931 0.43059 0.44860 0.48427 Alpha virt. eigenvalues -- 0.48558 0.50354 0.51922 0.52835 0.54431 Alpha virt. eigenvalues -- 0.54776 0.56140 0.56698 0.58444 0.60221 Alpha virt. eigenvalues -- 0.61790 0.62437 0.64901 0.65695 0.66457 Alpha virt. eigenvalues -- 0.67571 0.69249 0.72470 0.72856 0.74558 Alpha virt. eigenvalues -- 0.75003 0.76837 0.79222 0.80415 0.81540 Alpha virt. eigenvalues -- 0.82129 0.82603 0.82683 0.83931 0.84246 Alpha virt. eigenvalues -- 0.86570 0.87301 0.88291 0.89334 0.91569 Alpha virt. eigenvalues -- 0.92348 0.92854 0.94897 0.95851 0.96806 Alpha virt. eigenvalues -- 0.99207 1.01516 1.04642 1.05794 1.06957 Alpha virt. eigenvalues -- 1.09266 1.12491 1.14717 1.18130 1.20914 Alpha virt. eigenvalues -- 1.22387 1.23317 1.27423 1.28324 1.34116 Alpha virt. eigenvalues -- 1.35787 1.40070 1.40778 1.41777 1.42122 Alpha virt. eigenvalues -- 1.43719 1.45357 1.48632 1.52245 1.53989 Alpha virt. eigenvalues -- 1.54510 1.62879 1.64044 1.65245 1.70177 Alpha virt. eigenvalues -- 1.77131 1.77520 1.79453 1.83237 1.84516 Alpha virt. eigenvalues -- 1.84710 1.85947 1.89006 1.90246 1.91037 Alpha virt. eigenvalues -- 1.91978 1.92513 1.94245 1.98302 1.98585 Alpha virt. eigenvalues -- 2.02455 2.04217 2.05226 2.08270 2.09846 Alpha virt. eigenvalues -- 2.10493 2.11479 2.13655 2.20182 2.20442 Alpha virt. eigenvalues -- 2.21756 2.24213 2.27772 2.28226 2.30750 Alpha virt. eigenvalues -- 2.32015 2.34400 2.36810 2.40394 2.45223 Alpha virt. eigenvalues -- 2.47119 2.50711 2.57244 2.57982 2.59743 Alpha virt. eigenvalues -- 2.62871 2.62891 2.63405 2.65582 2.66894 Alpha virt. eigenvalues -- 2.68095 2.71168 2.76372 2.83233 2.91143 Alpha virt. eigenvalues -- 2.95534 2.96970 2.97906 3.01617 3.18206 Alpha virt. eigenvalues -- 3.25410 3.99307 4.03171 4.08892 4.18636 Alpha virt. eigenvalues -- 4.25642 4.30659 4.35382 4.36543 4.52465 Alpha virt. eigenvalues -- 4.54432 4.63806 4.66209 4.94532 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13270 -19.13270 -10.27483 -10.27482 -10.22601 1 1 C 1S -0.00003 -0.00003 -0.00005 0.00001 -0.70201 2 2S -0.00016 -0.00011 0.00009 0.00011 -0.03639 3 2PX 0.00000 -0.00003 -0.00015 -0.00007 -0.00022 4 2PY 0.00000 -0.00002 0.00001 0.00008 -0.00053 5 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00016 6 3S 0.00102 0.00070 -0.00181 -0.00127 0.01955 7 3PX 0.00030 0.00015 -0.00013 0.00025 0.00184 8 3PY 0.00033 0.00033 -0.00117 -0.00127 0.00607 9 3PZ 0.00029 0.00010 -0.00074 -0.00041 0.00147 10 4XX -0.00001 -0.00003 -0.00010 0.00001 0.00609 11 4YY -0.00004 -0.00005 -0.00007 -0.00004 0.00606 12 4ZZ -0.00004 -0.00004 -0.00007 -0.00003 0.00598 13 4XY 0.00002 0.00000 -0.00003 0.00002 0.00007 14 4XZ -0.00001 0.00001 -0.00001 -0.00003 -0.00005 15 4YZ 0.00001 0.00000 0.00001 0.00002 -0.00008 16 2 C 1S 0.00001 0.00000 -0.00018 -0.00008 -0.00960 17 2S 0.00007 0.00001 -0.00044 -0.00017 -0.00015 18 2PX -0.00001 -0.00002 -0.00011 -0.00009 -0.00010 19 2PY 0.00000 0.00003 0.00005 0.00001 -0.00009 20 2PZ 0.00002 0.00003 0.00008 0.00000 -0.00007 21 3S -0.00108 -0.00025 0.00415 0.00118 -0.00978 22 3PX 0.00010 0.00005 0.00013 0.00003 0.00113 23 3PY -0.00022 -0.00006 0.00102 -0.00006 -0.00139 24 3PZ 0.00045 0.00015 -0.00173 -0.00057 0.00466 25 4XX 0.00002 -0.00001 -0.00021 -0.00008 0.00020 26 4YY -0.00001 -0.00001 -0.00016 -0.00009 0.00026 27 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 0.00032 28 4XY 0.00000 0.00000 0.00003 -0.00003 0.00006 29 4XZ 0.00001 0.00000 0.00002 0.00002 0.00010 30 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00006 31 3 C 1S -0.00001 0.00000 0.00018 -0.00008 0.00961 32 2S -0.00007 0.00001 0.00044 -0.00017 0.00015 33 2PX 0.00001 -0.00002 0.00011 -0.00009 0.00010 34 2PY 0.00000 -0.00003 0.00005 -0.00001 -0.00009 35 2PZ -0.00002 0.00003 -0.00008 0.00000 0.00007 36 3S 0.00108 -0.00025 -0.00415 0.00118 0.00979 37 3PX -0.00010 0.00005 -0.00013 0.00003 -0.00113 38 3PY -0.00022 0.00006 0.00102 0.00006 -0.00139 39 3PZ -0.00045 0.00015 0.00173 -0.00057 -0.00466 40 4XX -0.00002 -0.00001 0.00021 -0.00008 -0.00020 41 4YY 0.00001 -0.00001 0.00016 -0.00009 -0.00026 42 4ZZ 0.00000 -0.00002 0.00009 -0.00002 -0.00033 43 4XY 0.00000 0.00000 0.00003 0.00003 0.00006 44 4XZ -0.00001 0.00000 -0.00002 0.00002 -0.00010 45 4YZ 0.00000 -0.00001 -0.00002 0.00000 0.00006 46 4 C 1S 0.00003 -0.00003 0.00005 0.00001 0.70269 47 2S 0.00016 -0.00011 -0.00009 0.00011 0.03643 48 2PX 0.00000 -0.00003 0.00015 -0.00007 0.00022 49 2PY 0.00000 0.00002 0.00001 -0.00008 -0.00053 50 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 51 3S -0.00102 0.00070 0.00181 -0.00127 -0.01956 52 3PX -0.00030 0.00016 0.00013 0.00025 -0.00184 53 3PY 0.00033 -0.00033 -0.00117 0.00127 0.00607 54 3PZ -0.00029 0.00010 0.00074 -0.00041 -0.00147 55 4XX 0.00001 -0.00003 0.00010 0.00001 -0.00609 56 4YY 0.00004 -0.00005 0.00007 -0.00004 -0.00607 57 4ZZ 0.00004 -0.00004 0.00007 -0.00003 -0.00599 58 4XY 0.00002 0.00000 -0.00003 -0.00002 0.00007 59 4XZ 0.00001 0.00001 0.00001 -0.00003 0.00005 60 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00008 61 5 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 62 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 63 6 H 1S -0.00001 0.00001 -0.00004 -0.00007 0.00024 64 2S 0.00005 0.00007 -0.00043 -0.00051 0.00004 65 7 H 1S -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 66 2S -0.00005 -0.00002 0.00030 0.00003 -0.00087 67 8 H 1S 0.00002 -0.00002 0.00004 -0.00005 0.00002 68 2S 0.00005 -0.00002 -0.00030 0.00003 0.00087 69 9 H 1S 0.00001 0.00001 0.00004 -0.00007 -0.00024 70 2S -0.00005 0.00007 0.00043 -0.00051 -0.00004 71 10 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00001 72 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 73 2PX 0.00000 -0.00001 0.00000 0.00006 0.00000 74 2PY 0.00003 0.00000 -0.00008 0.00000 0.00029 75 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 76 3S 0.00000 -0.00045 0.00000 0.00162 0.00000 77 3PX 0.00000 -0.00024 0.00000 0.00043 0.00000 78 3PY -0.00002 0.00000 -0.00020 0.00000 0.00296 79 3PZ 0.00000 -0.00012 0.00000 0.00090 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 81 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 82 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 83 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00007 84 4XZ 0.00000 -0.00001 0.00000 0.00003 0.00000 85 4YZ 0.00000 0.00000 -0.00005 0.00000 -0.00012 86 11 C 1S -0.00004 0.00004 -0.00144 0.00147 -0.00027 87 2S -0.00025 0.00020 0.00040 -0.00027 -0.00121 88 2PX 0.00007 -0.00001 -0.00001 -0.00016 0.00001 89 2PY -0.00004 -0.00009 0.00011 0.00010 -0.00011 90 2PZ -0.00003 0.00005 0.00006 -0.00010 -0.00007 91 3S 0.00395 -0.00095 -0.01098 0.00339 0.00866 92 3PX 0.00069 -0.00050 -0.00294 0.00152 -0.00176 93 3PY -0.00176 0.00045 0.00306 -0.00029 -0.00245 94 3PZ 0.00156 -0.00079 -0.00370 0.00155 0.00229 95 4XX -0.00002 0.00004 0.00022 -0.00022 -0.00006 96 4YY 0.00003 0.00003 0.00021 -0.00020 -0.00028 97 4ZZ -0.00004 0.00007 0.00020 -0.00022 -0.00020 98 4XY 0.00002 0.00002 0.00016 -0.00013 0.00001 99 4XZ 0.00002 -0.00004 0.00003 -0.00001 -0.00015 100 4YZ -0.00001 -0.00002 0.00010 -0.00007 -0.00005 101 12 C 1S 0.00004 0.00004 0.00144 0.00147 0.00027 102 2S 0.00025 0.00020 -0.00040 -0.00027 0.00121 103 2PX -0.00007 -0.00001 0.00001 -0.00016 -0.00001 104 2PY -0.00004 0.00009 0.00011 -0.00010 -0.00011 105 2PZ 0.00003 0.00005 -0.00006 -0.00010 0.00007 106 3S -0.00395 -0.00095 0.01098 0.00339 -0.00866 107 3PX -0.00069 -0.00050 0.00294 0.00152 0.00176 108 3PY -0.00176 -0.00045 0.00306 0.00029 -0.00245 109 3PZ -0.00156 -0.00079 0.00370 0.00155 -0.00229 110 4XX 0.00002 0.00004 -0.00022 -0.00022 0.00006 111 4YY -0.00003 0.00003 -0.00021 -0.00020 0.00028 112 4ZZ 0.00004 0.00007 -0.00020 -0.00022 0.00020 113 4XY 0.00002 -0.00002 0.00016 0.00013 0.00001 114 4XZ -0.00002 -0.00004 -0.00003 -0.00001 0.00015 115 4YZ -0.00001 0.00002 0.00010 0.00007 -0.00005 116 13 C 1S -0.00007 -0.00002 0.70242 0.70197 -0.00002 117 2S 0.00006 0.00026 0.03532 0.03473 0.00001 118 2PX -0.00002 -0.00001 -0.00001 0.00000 -0.00022 119 2PY -0.00005 -0.00002 -0.00031 -0.00042 0.00006 120 2PZ 0.00000 0.00001 0.00004 0.00004 -0.00005 121 3S -0.00070 -0.00180 -0.01280 -0.00833 -0.00034 122 3PX -0.00069 -0.00062 0.00144 0.00101 -0.00032 123 3PY 0.00556 0.00373 -0.00999 -0.00496 0.00221 124 3PZ 0.00053 0.00015 -0.00112 -0.00038 0.00033 125 4XX -0.00008 -0.00005 -0.00639 -0.00655 0.00015 126 4YY -0.00074 -0.00062 -0.00555 -0.00582 0.00004 127 4ZZ -0.00011 -0.00005 -0.00636 -0.00654 0.00004 128 4XY 0.00009 0.00009 -0.00014 -0.00014 -0.00003 129 4XZ 0.00006 0.00001 -0.00002 0.00009 0.00000 130 4YZ -0.00005 -0.00005 0.00008 0.00009 0.00004 131 14 C 1S 0.00001 0.00002 0.00148 0.00152 -0.00009 132 2S 0.00014 0.00013 -0.00036 -0.00024 -0.00005 133 2PX 0.00002 -0.00001 0.00006 0.00010 0.00005 134 2PY -0.00003 0.00009 0.00011 -0.00006 0.00002 135 2PZ 0.00002 -0.00001 0.00008 0.00018 0.00005 136 3S -0.00338 -0.00023 0.01126 0.00276 -0.00094 137 3PX 0.00128 0.00057 -0.00388 -0.00141 0.00009 138 3PY -0.00166 -0.00069 0.00326 0.00046 -0.00065 139 3PZ 0.00121 0.00057 -0.00386 -0.00153 0.00012 140 4XX -0.00002 0.00001 -0.00016 -0.00020 -0.00003 141 4YY -0.00009 -0.00003 -0.00026 -0.00020 -0.00004 142 4ZZ -0.00001 0.00000 -0.00025 -0.00024 -0.00006 143 4XY -0.00001 0.00000 -0.00009 -0.00007 -0.00002 144 4XZ -0.00003 -0.00005 -0.00004 -0.00001 0.00000 145 4YZ -0.00002 0.00001 -0.00017 -0.00015 0.00000 146 15 C 1S -0.00001 0.00002 -0.00148 0.00152 0.00009 147 2S -0.00014 0.00013 0.00036 -0.00024 0.00005 148 2PX -0.00002 -0.00001 -0.00006 0.00010 -0.00005 149 2PY -0.00003 -0.00009 0.00011 0.00006 0.00002 150 2PZ -0.00002 -0.00001 -0.00008 0.00018 -0.00005 151 3S 0.00338 -0.00023 -0.01126 0.00276 0.00094 152 3PX -0.00128 0.00057 0.00388 -0.00141 -0.00009 153 3PY -0.00166 0.00069 0.00326 -0.00046 -0.00065 154 3PZ -0.00121 0.00057 0.00386 -0.00154 -0.00012 155 4XX 0.00002 0.00001 0.00016 -0.00020 0.00003 156 4YY 0.00009 -0.00003 0.00026 -0.00020 0.00004 157 4ZZ 0.00001 0.00000 0.00025 -0.00024 0.00006 158 4XY -0.00001 0.00000 -0.00009 0.00007 -0.00002 159 4XZ 0.00003 -0.00005 0.00004 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-0.00006 0.00322 210 4ZZ 0.00000 0.00000 0.00014 -0.00005 0.00049 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 4XY 0.00188 212 4XZ 0.00000 0.00009 213 4YZ 0.00000 0.00000 0.00187 214 23 H 1S 0.00000 0.00000 0.00000 0.21008 215 2S 0.00000 0.00000 0.00000 0.10344 0.14022 Gross orbital populations: 1 1 1 C 1S 1.99271 2 2S 0.71001 3 2PX 0.54587 4 2PY 0.74827 5 2PZ 0.71128 6 3S 0.61533 7 3PX 0.33523 8 3PY 0.22951 9 3PZ 0.24781 10 4XX -0.01843 11 4YY 0.01452 12 4ZZ -0.00570 13 4XY 0.00493 14 4XZ 0.00606 15 4YZ 0.00900 16 2 C 1S 1.99201 17 2S 0.71237 18 2PX 0.58831 19 2PY 0.75280 20 2PZ 0.72770 21 3S 0.51855 22 3PX 0.39842 23 3PY 0.20196 24 3PZ 0.19118 25 4XX -0.02112 26 4YY 0.00269 27 4ZZ 0.00508 28 4XY 0.00593 29 4XZ 0.00490 30 4YZ 0.01262 31 3 C 1S 1.99201 32 2S 0.71237 33 2PX 0.58831 34 2PY 0.75280 35 2PZ 0.72770 36 3S 0.51855 37 3PX 0.39842 38 3PY 0.20196 39 3PZ 0.19118 40 4XX -0.02112 41 4YY 0.00269 42 4ZZ 0.00508 43 4XY 0.00593 44 4XZ 0.00490 45 4YZ 0.01262 46 4 C 1S 1.99271 47 2S 0.71001 48 2PX 0.54587 49 2PY 0.74827 50 2PZ 0.71128 51 3S 0.61533 52 3PX 0.33523 53 3PY 0.22951 54 3PZ 0.24781 55 4XX -0.01843 56 4YY 0.01452 57 4ZZ -0.00570 58 4XY 0.00493 59 4XZ 0.00606 60 4YZ 0.00900 61 5 H 1S 0.52975 62 2S 0.31099 63 6 H 1S 0.52721 64 2S 0.30809 65 7 H 1S 0.52867 66 2S 0.32010 67 8 H 1S 0.52867 68 2S 0.32010 69 9 H 1S 0.52721 70 2S 0.30809 71 10 C 1S 1.99219 72 2S 0.68735 73 2PX 0.70945 74 2PY 0.67624 75 2PZ 0.73157 76 3S 0.59376 77 3PX 0.30506 78 3PY 0.25593 79 3PZ 0.31512 80 4XX 0.00525 81 4YY -0.00779 82 4ZZ 0.01085 83 4XY 0.00792 84 4XZ 0.00477 85 4YZ 0.00799 86 11 C 1S 1.99265 87 2S 0.69842 88 2PX 0.62188 89 2PY 0.75048 90 2PZ 0.67903 91 3S 0.60990 92 3PX 0.34935 93 3PY 0.19039 94 3PZ 0.32533 95 4XX -0.01394 96 4YY 0.00199 97 4ZZ -0.00316 98 4XY 0.00813 99 4XZ 0.00515 100 4YZ 0.01023 101 12 C 1S 1.99265 102 2S 0.69842 103 2PX 0.62188 104 2PY 0.75048 105 2PZ 0.67903 106 3S 0.60990 107 3PX 0.34935 108 3PY 0.19039 109 3PZ 0.32533 110 4XX -0.01394 111 4YY 0.00199 112 4ZZ -0.00316 113 4XY 0.00813 114 4XZ 0.00515 115 4YZ 0.01023 116 13 C 1S 1.99236 117 2S 0.72874 118 2PX 0.61531 119 2PY 0.73576 120 2PZ 0.62335 121 3S 0.38543 122 3PX 0.18926 123 3PY 0.02569 124 3PZ 0.19161 125 4XX -0.01461 126 4YY 0.01114 127 4ZZ -0.01501 128 4XY 0.02782 129 4XZ 0.00550 130 4YZ 0.02903 131 14 C 1S 1.99200 132 2S 0.71656 133 2PX 0.62444 134 2PY 0.78443 135 2PZ 0.64984 136 3S 0.56616 137 3PX 0.33328 138 3PY 0.17897 139 3PZ 0.31249 140 4XX -0.01213 141 4YY 0.00405 142 4ZZ -0.00797 143 4XY 0.00933 144 4XZ 0.00495 145 4YZ 0.01073 146 15 C 1S 1.99200 147 2S 0.71656 148 2PX 0.62444 149 2PY 0.78443 150 2PZ 0.64984 151 3S 0.56616 152 3PX 0.33328 153 3PY 0.17897 154 3PZ 0.31249 155 4XX -0.01213 156 4YY 0.00405 157 4ZZ -0.00797 158 4XY 0.00933 159 4XZ 0.00495 160 4YZ 0.01073 161 16 C 1S 1.99236 162 2S 0.72874 163 2PX 0.61531 164 2PY 0.73576 165 2PZ 0.62335 166 3S 0.38543 167 3PX 0.18926 168 3PY 0.02569 169 3PZ 0.19161 170 4XX -0.01461 171 4YY 0.01114 172 4ZZ -0.01501 173 4XY 0.02782 174 4XZ 0.00550 175 4YZ 0.02903 176 17 H 1S 0.52753 177 2S 0.30775 178 18 H 1S 0.52753 179 2S 0.30775 180 19 H 1S 0.52756 181 2S 0.31305 182 20 H 1S 0.52756 183 2S 0.31305 184 21 O 1S 1.99242 185 2S 0.90552 186 2PX 0.96437 187 2PY 0.91600 188 2PZ 0.98048 189 3S 1.06347 190 3PX 0.61538 191 3PY 0.44694 192 3PZ 0.62241 193 4XX -0.01269 194 4YY -0.00044 195 4ZZ -0.01312 196 4XY 0.00848 197 4XZ 0.00038 198 4YZ 0.00830 199 22 O 1S 1.99242 200 2S 0.90552 201 2PX 0.96437 202 2PY 0.91600 203 2PZ 0.98048 204 3S 1.06347 205 3PX 0.61538 206 3PY 0.44694 207 3PZ 0.62241 208 4XX -0.01269 209 4YY -0.00044 210 4ZZ -0.01312 211 4XY 0.00848 212 4XZ 0.00038 213 4YZ 0.00830 214 23 H 1S 0.51762 215 2S 0.30193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066719 0.518917 -0.052830 -0.072716 -0.034333 0.366374 2 C 0.518917 4.903706 0.528918 -0.052830 0.005411 -0.039644 3 C -0.052830 0.528918 4.903706 0.518917 0.005411 0.007082 4 C -0.072716 -0.052830 0.518917 5.066718 -0.034333 0.004901 5 H -0.034333 0.005411 0.005411 -0.034333 0.566586 -0.001139 6 H 0.366374 -0.039644 0.007082 0.004901 -0.001139 0.552430 7 H -0.049444 0.370575 -0.046834 0.006254 -0.000115 -0.003436 8 H 0.006254 -0.046834 0.370575 -0.049444 -0.000115 -0.000109 9 H 0.004901 0.007082 -0.039644 0.366374 -0.001139 -0.000131 10 C 0.361854 -0.067771 -0.067771 0.361854 0.368099 -0.039365 11 C -0.029991 -0.028204 -0.002823 0.104824 -0.002931 0.001991 12 C 0.104824 -0.002823 -0.028204 -0.029991 -0.002931 -0.014849 13 C -0.003629 -0.005160 -0.001258 -0.000585 0.000334 -0.001178 14 C -0.001224 0.004818 0.000811 -0.001293 -0.000006 0.000093 15 C -0.001293 0.000811 0.004818 -0.001224 -0.000006 -0.000030 16 C -0.000585 -0.001258 -0.005160 -0.003629 0.000334 -0.000005 17 H 0.000560 0.000592 0.000742 -0.008530 0.001511 -0.000070 18 H -0.008530 0.000742 0.000592 0.000560 0.001511 -0.000165 19 H -0.000037 -0.000105 0.000056 0.000009 0.000000 -0.000002 20 H 0.000009 0.000056 -0.000105 -0.000037 0.000000 0.000000 21 O -0.003067 -0.001452 0.000091 -0.000009 0.000000 0.002473 22 O -0.000009 0.000091 -0.001452 -0.003067 0.000000 0.000000 23 H -0.026319 -0.002229 -0.002229 -0.026319 -0.031415 0.000078 7 8 9 10 11 12 1 C -0.049444 0.006254 0.004901 0.361854 -0.029991 0.104824 2 C 0.370575 -0.046834 0.007082 -0.067771 -0.028204 -0.002823 3 C -0.046834 0.370575 -0.039644 -0.067771 -0.002823 -0.028204 4 C 0.006254 -0.049444 0.366374 0.361854 0.104824 -0.029991 5 H -0.000115 -0.000115 -0.001139 0.368099 -0.002931 -0.002931 6 H -0.003436 -0.000109 -0.000131 -0.039365 0.001991 -0.014849 7 H 0.567642 -0.003208 -0.000109 0.006372 -0.000308 -0.000038 8 H -0.003208 0.567642 -0.003436 0.006372 -0.000038 -0.000308 9 H -0.000109 -0.003436 0.552430 -0.039365 -0.014849 0.001991 10 C 0.006372 0.006372 -0.039365 5.116940 -0.026518 -0.026518 11 C -0.000308 -0.000038 -0.014849 -0.026518 5.440329 0.298475 12 C -0.000038 -0.000308 0.001991 -0.026518 0.298475 5.440329 13 C 0.000954 -0.000054 -0.000005 0.001506 -0.005423 0.353452 14 C 0.000540 0.000128 -0.000030 0.000121 -0.001277 -0.112873 15 C 0.000128 0.000540 0.000093 0.000121 -0.112873 -0.001277 16 C -0.000054 0.000954 -0.001178 0.001506 0.353452 -0.005423 17 H 0.000005 -0.000049 -0.000165 -0.003133 0.343329 -0.033403 18 H -0.000049 0.000005 -0.000070 -0.003133 -0.033403 0.343329 19 H 0.000064 -0.000001 0.000000 0.000000 -0.000724 0.007116 20 H -0.000001 0.000064 -0.000002 0.000000 0.007116 -0.000724 21 O 0.000039 0.000000 0.000000 0.000126 0.005150 -0.072880 22 O 0.000000 0.000039 0.002473 0.000126 -0.072880 0.005150 23 H -0.000212 -0.000212 0.000078 0.344255 0.003418 0.003418 13 14 15 16 17 18 1 C -0.003629 -0.001224 -0.001293 -0.000585 0.000560 -0.008530 2 C -0.005160 0.004818 0.000811 -0.001258 0.000592 0.000742 3 C -0.001258 0.000811 0.004818 -0.005160 0.000742 0.000592 4 C -0.000585 -0.001293 -0.001224 -0.003629 -0.008530 0.000560 5 H 0.000334 -0.000006 -0.000006 0.000334 0.001511 0.001511 6 H -0.001178 0.000093 -0.000030 -0.000005 -0.000070 -0.000165 7 H 0.000954 0.000540 0.000128 -0.000054 0.000005 -0.000049 8 H -0.000054 0.000128 0.000540 0.000954 -0.000049 0.000005 9 H -0.000005 -0.000030 0.000093 -0.001178 -0.000165 -0.000070 10 C 0.001506 0.000121 0.000121 0.001506 -0.003133 -0.003133 11 C -0.005423 -0.001277 -0.112873 0.353452 0.343329 -0.033403 12 C 0.353452 -0.112873 -0.001277 -0.005423 -0.033403 0.343329 13 C 4.384159 0.370892 -0.013069 -0.016944 0.002153 -0.027293 14 C 0.370892 5.250382 0.418663 -0.013069 -0.000511 0.006581 15 C -0.013069 0.418663 5.250382 0.370892 0.006581 -0.000511 16 C -0.016944 -0.013069 0.370892 4.384160 -0.027293 0.002153 17 H 0.002153 -0.000511 0.006581 -0.027293 0.557449 -0.006741 18 H -0.027293 0.006581 -0.000511 0.002153 -0.006741 0.557449 19 H -0.031796 0.341330 -0.035032 0.003231 0.000017 -0.000159 20 H 0.003231 -0.035032 0.341330 -0.031796 -0.000159 0.000017 21 O 0.521229 -0.067768 0.005854 -0.000098 -0.000055 0.002398 22 O -0.000098 0.005854 -0.067768 0.521229 0.002398 -0.000055 23 H -0.000029 -0.000002 -0.000002 -0.000029 0.000053 0.000053 19 20 21 22 23 1 C -0.000037 0.000009 -0.003067 -0.000009 -0.026319 2 C -0.000105 0.000056 -0.001452 0.000091 -0.002229 3 C 0.000056 -0.000105 0.000091 -0.001452 -0.002229 4 C 0.000009 -0.000037 -0.000009 -0.003067 -0.026319 5 H 0.000000 0.000000 0.000000 0.000000 -0.031415 6 H -0.000002 0.000000 0.002473 0.000000 0.000078 7 H 0.000064 -0.000001 0.000039 0.000000 -0.000212 8 H -0.000001 0.000064 0.000000 0.000039 -0.000212 9 H 0.000000 -0.000002 0.000000 0.002473 0.000078 10 C 0.000000 0.000000 0.000126 0.000126 0.344255 11 C -0.000724 0.007116 0.005150 -0.072880 0.003418 12 C 0.007116 -0.000724 -0.072880 0.005150 0.003418 13 C -0.031796 0.003231 0.521229 -0.000098 -0.000029 14 C 0.341330 -0.035032 -0.067768 0.005854 -0.000002 15 C -0.035032 0.341330 0.005854 -0.067768 -0.000002 16 C 0.003231 -0.031796 -0.000098 0.521229 -0.000029 17 H 0.000017 -0.000159 -0.000055 0.002398 0.000053 18 H -0.000159 0.000017 0.002398 -0.000055 0.000053 19 H 0.561675 -0.006955 0.001995 -0.000069 0.000000 20 H -0.006955 0.561675 -0.000069 0.001995 0.000000 21 O 0.001995 -0.000069 8.103941 0.000000 -0.000001 22 O -0.000069 0.001995 0.000000 8.103941 -0.000001 23 H 0.000000 0.000000 -0.000001 -0.000001 0.557188 Mulliken charges: 1 1 C -0.146404 2 C -0.093408 3 C -0.093408 4 C -0.146404 5 H 0.159262 6 H 0.164699 7 H 0.151235 8 H 0.151235 9 H 0.164699 10 C -0.295677 11 C -0.225841 12 C -0.225841 13 C 0.468611 14 C -0.167129 15 C -0.167129 16 C 0.468610 17 H 0.164720 18 H 0.164720 19 H 0.159390 20 H 0.159390 21 O -0.497895 22 O -0.497895 23 H 0.180458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018295 2 C 0.057827 3 C 0.057827 4 C 0.018295 10 C 0.044043 11 C -0.061121 12 C -0.061121 13 C 0.468611 14 C -0.007739 15 C -0.007739 16 C 0.468610 21 O -0.497895 22 O -0.497895 Electronic spatial extent (au): = 1885.0006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0308 Y= 0.0000 Z= 1.0154 Tot= 3.1964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8609 YY= -90.8982 ZZ= -68.8666 XY= 0.0000 XZ= 5.1613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0143 YY= -14.0230 ZZ= 8.0086 XY= 0.0000 XZ= 5.1613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1921 YYY= 0.0000 ZZZ= -0.9430 XYY= -31.0632 XXY= 0.0000 XXZ= 1.3023 XZZ= 3.5410 YZZ= 0.0000 YYZ= 10.3256 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.5958 YYYY= -1090.7254 ZZZZ= -386.0462 XXXY= 0.0000 XXXZ= 34.4350 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.5907 ZZZY= 0.0000 XXYY= -360.8651 XXZZ= -247.0067 YYZZ= -210.5929 XXYZ= 0.0000 YYXZ= 16.1771 ZZXY= 0.0000 N-N= 7.762327492504D+02 E-N=-2.891220444970D+03 KE= 5.702166796185D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132702 29.025287 2 O -19.132700 29.027019 3 O -10.274835 15.888064 4 O -10.274824 15.885389 5 O -10.226013 15.889400 6 O -10.226002 15.886170 7 O -10.214679 15.872833 8 O -10.213871 15.886963 9 O -10.213586 15.884235 10 O -10.209354 15.880410 11 O -10.208855 15.891825 12 O -10.207674 15.875961 13 O -10.207135 15.886296 14 O -1.031537 2.599223 15 O -1.029444 2.647108 16 O -0.889648 1.403025 17 O -0.833737 1.611650 18 O -0.769959 1.578014 19 O -0.728784 1.512575 20 O -0.727858 1.554182 21 O -0.685790 1.855309 22 O -0.623258 1.412380 23 O -0.584908 1.485954 24 O -0.579896 1.376932 25 O -0.549230 1.335730 26 O -0.537767 0.982745 27 O -0.492173 1.409579 28 O -0.482332 1.660682 29 O -0.467574 1.060548 30 O -0.467211 1.593741 31 O -0.446765 1.187479 32 O -0.417018 2.128815 33 O -0.407516 1.353729 34 O -0.406961 1.311331 35 O -0.400043 1.635299 36 O -0.395711 1.353603 37 O -0.393194 1.496146 38 O -0.390804 1.746691 39 O -0.378767 1.566587 40 O -0.372101 1.423703 41 O -0.328533 1.280095 42 O -0.286861 1.380086 43 O -0.258047 1.592749 44 O -0.254006 1.804172 45 O -0.251429 1.980252 46 O -0.241152 2.008374 47 V -0.090829 1.805216 48 V -0.037414 1.483659 49 V -0.021607 1.392495 50 V 0.040902 1.918067 51 V 0.068723 1.618332 52 V 0.080153 0.951142 53 V 0.108349 1.001773 54 V 0.120692 0.990442 55 V 0.135529 1.044239 56 V 0.135785 1.294190 57 V 0.150958 1.218667 58 V 0.151368 1.184283 59 V 0.159617 1.497008 60 V 0.173769 1.333210 61 V 0.174889 1.295553 62 V 0.196938 1.531073 63 V 0.198722 1.664493 64 V 0.206725 1.324248 65 V 0.219154 1.583090 66 V 0.252747 1.680401 67 V 0.269515 1.445070 68 V 0.295129 1.713755 69 V 0.318355 1.935864 70 V 0.335740 1.539068 71 V 0.345355 2.190078 72 V 0.361939 2.304240 73 V 0.379311 1.639502 74 V 0.430593 1.700170 75 V 0.448595 2.610320 76 V 0.484267 2.208722 77 V 0.485579 1.819392 78 V 0.503542 1.824324 79 V 0.519223 2.031540 80 V 0.528346 2.069076 81 V 0.544305 1.932993 82 V 0.547760 2.192441 83 V 0.561404 2.008962 84 V 0.566975 2.075275 85 V 0.584441 2.037912 86 V 0.602214 2.223667 87 V 0.617904 2.577791 88 V 0.624372 2.120501 89 V 0.649005 2.522438 90 V 0.656948 2.583070 91 V 0.664568 3.131908 92 V 0.675715 2.674168 93 V 0.692495 2.479594 94 V 0.724704 2.442511 95 V 0.728555 2.461947 96 V 0.745576 2.504867 97 V 0.750027 2.587767 98 V 0.768370 2.422751 99 V 0.792217 2.600944 100 V 0.804153 2.416701 101 V 0.815401 2.547322 102 V 0.821290 2.824819 103 V 0.826033 2.567642 104 V 0.826826 2.690527 105 V 0.839313 2.810810 106 V 0.842460 2.799121 107 V 0.865696 2.481372 108 V 0.873009 2.677304 109 V 0.882906 2.464976 110 V 0.893341 2.565294 111 V 0.915689 2.466804 112 V 0.923479 2.538082 113 V 0.928543 2.453867 114 V 0.948972 2.710279 115 V 0.958513 2.420665 116 V 0.968060 2.615467 117 V 0.992072 2.806972 118 V 1.015160 2.381228 119 V 1.046416 3.017895 120 V 1.057940 2.985267 121 V 1.069573 2.757354 122 V 1.092662 2.427453 123 V 1.124910 3.029527 124 V 1.147171 2.334341 125 V 1.181300 2.455931 126 V 1.209138 2.414654 127 V 1.223865 2.486326 128 V 1.233168 2.544359 129 V 1.274235 2.460048 130 V 1.283235 2.411385 131 V 1.341156 2.767860 132 V 1.357869 2.616533 133 V 1.400704 2.538013 134 V 1.407782 2.628297 135 V 1.417771 2.603379 136 V 1.421218 2.621576 137 V 1.437191 2.689726 138 V 1.453574 2.653971 139 V 1.486316 2.714427 140 V 1.522451 2.877200 141 V 1.539893 2.718879 142 V 1.545103 2.742859 143 V 1.628789 2.869657 144 V 1.640435 2.861960 145 V 1.652450 2.945567 146 V 1.701772 3.250538 147 V 1.771306 2.839987 148 V 1.775196 3.043326 149 V 1.794534 3.108072 150 V 1.832374 2.922150 151 V 1.845163 3.084012 152 V 1.847100 3.289356 153 V 1.859468 3.252400 154 V 1.890056 3.197892 155 V 1.902459 3.165041 156 V 1.910375 3.312504 157 V 1.919778 3.029988 158 V 1.925131 3.385373 159 V 1.942449 3.434901 160 V 1.983023 3.607017 161 V 1.985845 3.369844 162 V 2.024551 3.655594 163 V 2.042172 3.472064 164 V 2.052259 3.532551 165 V 2.082701 3.426965 166 V 2.098461 3.496833 167 V 2.104933 3.474995 168 V 2.114787 3.611793 169 V 2.136549 3.522131 170 V 2.201821 3.775909 171 V 2.204421 3.613930 172 V 2.217560 3.544262 173 V 2.242132 3.550179 174 V 2.277717 3.603489 175 V 2.282261 3.648997 176 V 2.307496 3.794015 177 V 2.320153 3.783292 178 V 2.344001 3.633812 179 V 2.368098 3.753618 180 V 2.403942 3.736178 181 V 2.452231 4.004445 182 V 2.471194 3.860375 183 V 2.507112 4.166229 184 V 2.572438 4.088489 185 V 2.579817 4.025599 186 V 2.597435 3.867103 187 V 2.628714 4.147329 188 V 2.628905 4.575310 189 V 2.634054 4.185469 190 V 2.655821 4.452527 191 V 2.668936 4.211198 192 V 2.680951 4.189596 193 V 2.711678 4.496487 194 V 2.763721 4.538931 195 V 2.832332 4.520370 196 V 2.911427 4.763328 197 V 2.955344 4.473247 198 V 2.969698 4.702850 199 V 2.979058 4.938355 200 V 3.016168 5.041119 201 V 3.182057 4.869658 202 V 3.254098 5.167023 203 V 3.993071 10.222095 204 V 4.031710 10.096215 205 V 4.088919 10.510251 206 V 4.186363 10.274989 207 V 4.256421 10.344517 208 V 4.306590 10.413423 209 V 4.353815 10.442784 210 V 4.365433 10.631358 211 V 4.524646 10.465939 212 V 4.544322 10.815672 213 V 4.638060 10.713624 214 V 4.662091 11.232131 215 V 4.945320 11.803652 Total kinetic energy from orbitals= 5.702166796185D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C11H10O2|HTW14|14-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity pop =full gfprint||Title Card Required||0,1|C,-0.5938983963,0.7893837048,0 .0365429652|C,-1.0140870587,0.3345926041,1.2983371105|C,-1.0139588987, -1.0648212839,1.298340047|C,-0.5936878761,-1.5195407606,0.0365472285|H ,0.1565850944,-0.3650132917,-1.7061625213|H,-0.4096810942,1.8307984085 ,-0.204421592|H,-1.3991933238,0.964165927,2.0929175994|H,-1.3989498441 ,-1.694461769,2.0929231842|H,-0.4092793485,-2.5609227475,-0.2044124184 |C,0.1340632657,-0.3650133103,-0.6149756979|C,-2.3543292445,-1.0702357 078,-1.2123998846|C,-2.3544570792,0.3397539408,-1.2124028752|C,-3.3839 772203,1.0955399636,-0.4639410446|C,-4.2503053268,0.3070639571,0.45435 92347|C,-4.2501835287,-1.0378817829,0.4543621944|C,-3.3837127624,-1.82 62048562,-0.4639346706|H,-1.9330284582,-1.6114734494,-2.0545984584|H,- 1.9332525772,0.8810647485,-2.0546025934|H,-4.9191808299,0.8876157598,1 .0851432643|H,-4.9189537681,-1.6185520149,1.0851488296|O,-3.538022032, 2.3070507241,-0.5851808581|O,-3.5375381174,-3.0377440266,-0.5851692204 |H,1.176173665,-0.3649175774,-0.2548138229||Version=EM64W-G09RevD.01|S tate=1-A|HF=-575.5291855|RMSD=5.186e-009|RMSF=6.297e-006|Dipole=1.1606 689,0.0001064,0.484065|Quadrupole=5.0287336,-10.4257374,5.3970037,0.00 13902,-3.9039176,-0.0003203|PG=C01 [X(C11H10O2)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 11 minutes 30.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 12:49:16 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=full gfprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5938983963,0.7893837048,0.0365429652 C,0,-1.0140870587,0.3345926041,1.2983371105 C,0,-1.0139588987,-1.0648212839,1.298340047 C,0,-0.5936878761,-1.5195407606,0.0365472285 H,0,0.1565850944,-0.3650132917,-1.7061625213 H,0,-0.4096810942,1.8307984085,-0.204421592 H,0,-1.3991933238,0.964165927,2.0929175994 H,0,-1.3989498441,-1.694461769,2.0929231842 H,0,-0.4092793485,-2.5609227475,-0.2044124184 C,0,0.1340632657,-0.3650133103,-0.6149756979 C,0,-2.3543292445,-1.0702357078,-1.2123998846 C,0,-2.3544570792,0.3397539408,-1.2124028752 C,0,-3.3839772203,1.0955399636,-0.4639410446 C,0,-4.2503053268,0.3070639571,0.4543592347 C,0,-4.2501835287,-1.0378817829,0.4543621944 C,0,-3.3837127624,-1.8262048562,-0.4639346706 H,0,-1.9330284582,-1.6114734494,-2.0545984584 H,0,-1.9332525772,0.8810647485,-2.0546025934 H,0,-4.9191808299,0.8876157598,1.0851432643 H,0,-4.9189537681,-1.6185520149,1.0851488296 O,0,-3.538022032,2.3070507241,-0.5851808581 O,0,-3.5375381174,-3.0377440266,-0.5851692204 H,0,1.176173665,-0.3649175774,-0.2548138229 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4055 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2049 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4055 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5123 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.2049 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(10,23) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.41 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.4803 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4803 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4885 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.2273 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3449 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0873 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4885 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.116 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 106.4791 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 101.7606 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 123.7404 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 101.8623 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 89.1212 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8776 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 125.1759 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 125.4912 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.8776 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 125.4912 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 125.1759 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 124.1159 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 106.4791 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 101.7606 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 123.7404 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 101.8624 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 89.1212 calculate D2E/DX2 analytically ! ! A19 A(1,10,4) 99.5269 calculate D2E/DX2 analytically ! ! A20 A(1,10,5) 116.1457 calculate D2E/DX2 analytically ! ! A21 A(1,10,23) 108.3104 calculate D2E/DX2 analytically ! ! A22 A(4,10,5) 116.1457 calculate D2E/DX2 analytically ! ! A23 A(4,10,23) 108.3104 calculate D2E/DX2 analytically ! ! A24 A(5,10,23) 107.8832 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 101.7621 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 99.486 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 91.6013 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 120.7052 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 119.8902 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 114.0354 calculate D2E/DX2 analytically ! ! A31 A(1,12,11) 101.7621 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 99.486 calculate D2E/DX2 analytically ! ! A33 A(1,12,18) 91.6012 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 120.7052 calculate D2E/DX2 analytically ! ! A35 A(11,12,18) 119.8903 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 114.0354 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 116.5045 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 122.7756 calculate D2E/DX2 analytically ! ! A39 A(14,13,21) 120.7184 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 121.9836 calculate D2E/DX2 analytically ! ! A41 A(13,14,19) 115.6647 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 122.2741 calculate D2E/DX2 analytically ! ! A43 A(14,15,16) 121.9836 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 122.2741 calculate D2E/DX2 analytically ! ! A45 A(16,15,20) 115.6647 calculate D2E/DX2 analytically ! ! A46 A(11,16,15) 116.5045 calculate D2E/DX2 analytically ! ! A47 A(11,16,22) 122.7756 calculate D2E/DX2 analytically ! ! A48 A(15,16,22) 120.7184 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -173.688 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 13.7175 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -19.526 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) 167.8795 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 73.0675 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -99.527 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,4) 29.3145 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,5) 154.7744 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,23) -83.7075 calculate D2E/DX2 analytically ! ! D10 D(6,1,10,4) -176.4015 calculate D2E/DX2 analytically ! ! D11 D(6,1,10,5) -50.9416 calculate D2E/DX2 analytically ! ! D12 D(6,1,10,23) 70.5765 calculate D2E/DX2 analytically ! ! D13 D(12,1,10,4) -72.693 calculate D2E/DX2 analytically ! ! D14 D(12,1,10,5) 52.7668 calculate D2E/DX2 analytically ! ! D15 D(12,1,10,23) 174.2849 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,11) -67.6091 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 56.6957 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) 171.3902 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,11) 163.4051 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -72.2901 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 42.4044 calculate D2E/DX2 analytically ! ! D22 D(10,1,12,11) 39.0447 calculate D2E/DX2 analytically ! ! D23 D(10,1,12,13) 163.3496 calculate D2E/DX2 analytically ! ! D24 D(10,1,12,18) -81.9559 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) -172.5654 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 172.5654 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,9) 173.6879 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 19.526 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -73.0674 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,9) -13.7176 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,10) -167.8795 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,11) 99.5271 calculate D2E/DX2 analytically ! ! D35 D(3,4,10,1) -29.3145 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,5) -154.7744 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,23) 83.7075 calculate D2E/DX2 analytically ! ! D38 D(9,4,10,1) 176.4016 calculate D2E/DX2 analytically ! ! D39 D(9,4,10,5) 50.9417 calculate D2E/DX2 analytically ! ! D40 D(9,4,10,23) -70.5764 calculate D2E/DX2 analytically ! ! D41 D(11,4,10,1) 72.693 calculate D2E/DX2 analytically ! ! D42 D(11,4,10,5) -52.7669 calculate D2E/DX2 analytically ! ! D43 D(11,4,10,23) -174.285 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 67.6092 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,16) -56.6957 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,17) -171.3902 calculate D2E/DX2 analytically ! ! D47 D(9,4,11,12) -163.405 calculate D2E/DX2 analytically ! ! D48 D(9,4,11,16) 72.2902 calculate D2E/DX2 analytically ! ! D49 D(9,4,11,17) -42.4044 calculate D2E/DX2 analytically ! ! D50 D(10,4,11,12) -39.0447 calculate D2E/DX2 analytically ! ! D51 D(10,4,11,16) -163.3495 calculate D2E/DX2 analytically ! ! D52 D(10,4,11,17) 81.956 calculate D2E/DX2 analytically ! ! D53 D(4,11,12,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,11,12,13) -108.6296 calculate D2E/DX2 analytically ! ! D55 D(4,11,12,18) 98.7779 calculate D2E/DX2 analytically ! ! D56 D(16,11,12,1) 108.6296 calculate D2E/DX2 analytically ! ! D57 D(16,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(16,11,12,18) -152.5925 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,1) -98.7781 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) 152.5924 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(4,11,16,15) 99.7678 calculate D2E/DX2 analytically ! ! D63 D(4,11,16,22) -80.6773 calculate D2E/DX2 analytically ! ! D64 D(12,11,16,15) -10.0851 calculate D2E/DX2 analytically ! ! D65 D(12,11,16,22) 169.4698 calculate D2E/DX2 analytically ! ! D66 D(17,11,16,15) -164.174 calculate D2E/DX2 analytically ! ! D67 D(17,11,16,22) 15.3808 calculate D2E/DX2 analytically ! ! D68 D(1,12,13,14) -99.7678 calculate D2E/DX2 analytically ! ! D69 D(1,12,13,21) 80.6774 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) 10.0851 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,21) -169.4698 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 164.1741 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,21) -15.3807 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) -10.2246 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,19) 172.9104 calculate D2E/DX2 analytically ! ! D76 D(21,13,14,15) 169.3401 calculate D2E/DX2 analytically ! ! D77 D(21,13,14,19) -7.525 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,20) -176.6578 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,16) 176.6578 calculate D2E/DX2 analytically ! ! D81 D(19,14,15,20) 0.0 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) 10.2246 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,22) -169.3401 calculate D2E/DX2 analytically ! ! D84 D(20,15,16,11) -172.9103 calculate D2E/DX2 analytically ! ! D85 D(20,15,16,22) 7.525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593898 0.789384 0.036543 2 6 0 -1.014087 0.334593 1.298337 3 6 0 -1.013959 -1.064821 1.298340 4 6 0 -0.593688 -1.519541 0.036547 5 1 0 0.156585 -0.365013 -1.706163 6 1 0 -0.409681 1.830798 -0.204422 7 1 0 -1.399193 0.964166 2.092918 8 1 0 -1.398950 -1.694462 2.092923 9 1 0 -0.409279 -2.560923 -0.204412 10 6 0 0.134063 -0.365013 -0.614976 11 6 0 -2.354329 -1.070236 -1.212400 12 6 0 -2.354457 0.339754 -1.212403 13 6 0 -3.383977 1.095540 -0.463941 14 6 0 -4.250305 0.307064 0.454359 15 6 0 -4.250184 -1.037882 0.454362 16 6 0 -3.383713 -1.826205 -0.463935 17 1 0 -1.933028 -1.611473 -2.054598 18 1 0 -1.933253 0.881065 -2.054603 19 1 0 -4.919181 0.887616 1.085143 20 1 0 -4.918954 -1.618552 1.085149 21 8 0 -3.538022 2.307051 -0.585181 22 8 0 -3.537538 -3.037744 -0.585169 23 1 0 1.176174 -0.364918 -0.254814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405531 0.000000 3 C 2.281810 1.399414 0.000000 4 C 2.308924 2.281811 1.405531 0.000000 5 H 2.221009 3.299536 3.299536 2.221009 0.000000 6 H 1.084686 2.205045 3.317839 3.364030 2.719829 7 H 2.215339 1.084448 2.212815 3.323597 4.315110 8 H 3.323597 2.212815 1.084448 2.215339 4.315110 9 H 3.364030 3.317839 2.205045 1.084686 2.719830 10 C 1.512295 2.338475 2.338475 1.512295 1.091419 11 C 2.849063 3.173892 2.846127 2.204904 2.654398 12 C 2.204904 2.846126 3.173893 2.849063 2.654398 13 C 2.851097 3.049761 3.659205 3.856793 4.026402 14 C 3.711673 3.344572 3.615012 4.108759 4.953809 15 C 4.108758 3.615010 3.344574 3.711674 4.953810 16 C 3.856792 3.659204 3.049762 2.851099 4.026403 17 H 3.454020 3.984194 3.519334 2.484990 2.457958 18 H 2.484988 3.519333 3.984193 3.454019 2.457955 19 H 4.451660 3.949816 4.371295 5.060024 5.926539 20 H 5.060023 4.371294 3.949817 4.451662 5.926540 21 O 3.370121 3.715976 4.613899 4.868106 4.695386 22 O 4.868105 4.613898 3.715977 3.370123 4.695387 23 H 2.133180 2.774677 2.774677 2.133180 1.773689 6 7 8 9 10 6 H 0.000000 7 H 2.647254 0.000000 8 H 4.322488 2.658628 0.000000 9 H 4.391721 4.322488 2.647254 0.000000 10 C 2.299087 3.383826 3.383826 2.299087 0.000000 11 C 3.635062 3.997024 3.496794 2.649794 2.654496 12 C 2.649791 3.496793 3.997025 3.635063 2.654496 13 C 3.074800 3.239468 4.273406 4.720795 3.812169 14 C 4.184036 3.353431 3.849834 4.838678 4.562659 15 C 4.838676 3.849832 3.353433 4.184039 4.562659 16 C 4.720793 4.273404 3.239469 3.074803 3.812170 17 H 4.194398 4.911292 4.182590 2.578072 2.810524 18 H 2.578068 4.182589 4.911292 4.194398 2.810521 19 H 4.784157 3.662210 4.480488 5.821905 5.476747 20 H 5.821903 4.480485 3.662212 4.784161 5.476748 21 O 3.187211 3.681051 5.268773 5.799240 4.541478 22 O 5.799238 5.268771 3.681052 3.187215 4.541479 23 H 2.708993 3.729721 3.729721 2.708992 1.102593 11 12 13 14 15 11 C 0.000000 12 C 1.409990 0.000000 13 C 2.512160 1.480311 0.000000 14 C 2.875720 2.524560 1.488454 0.000000 15 C 2.524561 2.875720 2.478928 1.344946 0.000000 16 C 1.480311 2.512160 2.921745 2.478928 1.488454 17 H 1.086154 2.166607 3.458810 3.917324 3.463105 18 H 2.166607 1.086154 2.163517 3.463106 3.917324 19 H 3.961105 3.486643 2.190832 1.087347 2.133772 20 H 3.486643 3.961105 3.481685 2.133772 1.087347 21 O 3.633262 2.380019 1.227268 2.363882 3.574409 22 O 2.380019 3.633262 4.137912 3.574409 2.363882 23 H 3.725439 3.725439 4.792875 5.513725 5.513725 16 17 18 19 20 16 C 0.000000 17 H 2.163517 0.000000 18 H 3.458810 2.492538 0.000000 19 H 3.481685 5.002053 4.332876 0.000000 20 H 2.190832 4.332876 5.002053 2.506168 0.000000 21 O 4.137912 4.482190 2.601523 2.590826 4.484120 22 O 1.227268 2.601523 4.482190 4.484120 2.590826 23 H 4.792876 3.802665 3.802663 6.365349 6.365350 21 22 23 21 O 0.000000 22 O 5.344795 0.000000 23 H 5.428830 5.428832 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706544 -1.154463 0.042619 2 6 0 -1.377990 -0.699707 1.331326 3 6 0 -1.377992 0.699707 1.331326 4 6 0 -1.706546 1.154462 0.042618 5 1 0 -2.329868 -0.000002 -1.749466 6 1 0 -1.873080 -2.195861 -0.210954 7 1 0 -1.050982 -1.329313 2.151503 8 1 0 -1.050985 1.329315 2.151502 9 1 0 -1.873085 2.195860 -0.210955 10 6 0 -2.385747 -0.000001 -0.659478 11 6 0 0.139180 0.704995 -1.076702 12 6 0 0.139180 -0.704995 -1.076702 13 6 0 1.112239 -1.460872 -0.256260 14 6 0 1.910473 -0.672472 0.721872 15 6 0 1.910473 0.672473 0.721872 16 6 0 1.112239 1.460873 -0.256260 17 1 0 -0.220519 1.246269 -1.946972 18 1 0 -0.220520 -1.246269 -1.946971 19 1 0 2.532283 -1.253083 1.399048 20 1 0 2.532282 1.253085 1.399048 21 8 0 1.274482 -2.672397 -0.366132 22 8 0 1.274481 2.672398 -0.366132 23 1 0 -3.451026 -0.000002 -0.375064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448735 0.9885631 0.6657568 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.224901066428 -2.181618286818 0.080538141660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.224901066428 -2.181618286818 0.080538141660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.224901066428 -2.181618286818 0.080538141660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.224901066428 -2.181618286818 0.080538141660 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.604023431201 -1.322254151550 2.515842408547 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.604023431201 -1.322254151550 2.515842408547 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.604023431201 -1.322254151550 2.515842408547 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.604023431201 -1.322254151550 2.515842408547 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.604026621689 1.322254854373 2.515841889748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.604026621689 1.322254854373 2.515841889748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.604026621689 1.322254854373 2.515841889748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.604026621689 1.322254854373 2.515841889748 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.224904491187 2.181616632481 0.080536316060 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.224904491187 2.181616632481 0.080536316060 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.224904491187 2.181616632481 0.080536316060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.224904491187 2.181616632481 0.080536316060 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.402813124957 -0.000003238663 -3.306010909674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.402813124957 -0.000003238663 -3.306010909674 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.539608072414 -4.149576407322 -0.398645659736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.539608072414 -4.149576407322 -0.398645659736 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.986067224455 -2.512037754911 4.065750723940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.986067224455 -2.512037754911 4.065750723940 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.986073285309 2.512040501016 4.065749749784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.986073285309 2.512040501016 4.065749749784 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.539617224629 4.149573864218 -0.398647305234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.539617224629 4.149573864218 -0.398647305234 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -4.508408267650 -0.000002497600 -1.246232392367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -4.508408267650 -0.000002497600 -1.246232392367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -4.508408267650 -0.000002497600 -1.246232392367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -4.508408267650 -0.000002497600 -1.246232392367 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.263012097416 1.332247274043 -2.034671814990 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.263012097416 1.332247274043 -2.034671814990 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.263012097416 1.332247274043 -2.034671814990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.263012097416 1.332247274043 -2.034671814990 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 0.263012877485 -1.332247023027 -2.034671528072 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 0.263012877485 -1.332247023027 -2.034671528072 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 0.263012877485 -1.332247023027 -2.034671528072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 0.263012877485 -1.332247023027 -2.034671528072 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 2.101827782783 -2.760648296933 -0.484260921517 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 40 SP 3 bf 117 - 120 2.101827782783 -2.760648296933 -0.484260921517 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 41 SP 1 bf 121 - 124 2.101827782783 -2.760648296933 -0.484260921517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 2.101827782783 -2.760648296933 -0.484260921517 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 3.610271137578 -1.270788694377 1.364141227247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 44 SP 3 bf 132 - 135 3.610271137578 -1.270788694377 1.364141227247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 45 SP 1 bf 136 - 139 3.610271137578 -1.270788694377 1.364141227247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 3.610271137578 -1.270788694377 1.364141227247 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 3.610270641740 1.270790428202 1.364141174189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 48 SP 3 bf 147 - 150 3.610270641740 1.270790428202 1.364141174189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 49 SP 1 bf 151 - 154 3.610270641740 1.270790428202 1.364141174189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 3.610270641740 1.270790428202 1.364141174189 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 2.101826967576 2.760649265313 -0.484261123200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 52 SP 3 bf 162 - 165 2.101826967576 2.760649265313 -0.484261123200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 53 SP 1 bf 166 - 169 2.101826967576 2.760649265313 -0.484261123200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 2.101826967576 2.760649265313 -0.484261123200 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.416719881099 2.355106803508 -3.679244413842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.416719881099 2.355106803508 -3.679244413842 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.416722170349 -2.355107785297 -3.679241988390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.416722170349 -2.355107785297 -3.679241988390 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 4.785320880157 -2.367984190764 2.643818305925 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 4.785320880157 -2.367984190764 2.643818305925 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.785319754266 2.367986565893 2.643818287678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.785319754266 2.367986565893 2.643818287678 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 63 S 6 bf 184 - 184 2.408421411272 -5.050098642856 -0.691889695114 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 64 SP 3 bf 185 - 188 2.408421411272 -5.050098642856 -0.691889695114 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 65 SP 1 bf 189 - 192 2.408421411272 -5.050098642856 -0.691889695114 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 66 D 1 bf 193 - 198 2.408421411272 -5.050098642856 -0.691889695114 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 67 S 6 bf 199 - 199 2.408419663794 5.050099713878 -0.691890124950 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 68 SP 3 bf 200 - 203 2.408419663794 5.050099713878 -0.691890124950 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 69 SP 1 bf 204 - 207 2.408419663794 5.050099713878 -0.691890124950 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 70 D 1 bf 208 - 213 2.408419663794 5.050099713878 -0.691890124950 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.521494010273 -0.000003950491 -0.708768493773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.521494010273 -0.000003950491 -0.708768493773 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2327492504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\ENDO\endo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529185525 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.51D-05 8.18D-04. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.43D-08 1.90D-05. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.31D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.12D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 117.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13270 -19.13270 -10.27483 -10.27482 -10.22601 Alpha occ. eigenvalues -- -10.22600 -10.21468 -10.21387 -10.21359 -10.20935 Alpha occ. eigenvalues -- -10.20885 -10.20767 -10.20714 -1.03154 -1.02944 Alpha occ. eigenvalues -- -0.88965 -0.83374 -0.76996 -0.72878 -0.72786 Alpha occ. eigenvalues -- -0.68579 -0.62326 -0.58491 -0.57990 -0.54923 Alpha occ. eigenvalues -- -0.53777 -0.49217 -0.48233 -0.46757 -0.46721 Alpha occ. eigenvalues -- -0.44676 -0.41702 -0.40752 -0.40696 -0.40004 Alpha occ. eigenvalues -- -0.39571 -0.39319 -0.39080 -0.37877 -0.37210 Alpha occ. eigenvalues -- -0.32853 -0.28686 -0.25805 -0.25401 -0.25143 Alpha occ. eigenvalues -- -0.24115 Alpha virt. eigenvalues -- -0.09083 -0.03741 -0.02161 0.04090 0.06872 Alpha virt. eigenvalues -- 0.08015 0.10835 0.12069 0.13553 0.13579 Alpha virt. eigenvalues -- 0.15096 0.15137 0.15962 0.17377 0.17489 Alpha virt. eigenvalues -- 0.19694 0.19872 0.20672 0.21915 0.25275 Alpha virt. eigenvalues -- 0.26952 0.29513 0.31836 0.33574 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37931 0.43059 0.44860 0.48427 Alpha virt. eigenvalues -- 0.48558 0.50354 0.51922 0.52835 0.54431 Alpha virt. eigenvalues -- 0.54776 0.56140 0.56698 0.58444 0.60221 Alpha virt. eigenvalues -- 0.61790 0.62437 0.64901 0.65695 0.66457 Alpha virt. eigenvalues -- 0.67571 0.69249 0.72470 0.72856 0.74558 Alpha virt. eigenvalues -- 0.75003 0.76837 0.79222 0.80415 0.81540 Alpha virt. eigenvalues -- 0.82129 0.82603 0.82683 0.83931 0.84246 Alpha virt. eigenvalues -- 0.86570 0.87301 0.88291 0.89334 0.91569 Alpha virt. eigenvalues -- 0.92348 0.92854 0.94897 0.95851 0.96806 Alpha virt. eigenvalues -- 0.99207 1.01516 1.04642 1.05794 1.06957 Alpha virt. eigenvalues -- 1.09266 1.12491 1.14717 1.18130 1.20914 Alpha virt. eigenvalues -- 1.22387 1.23317 1.27423 1.28324 1.34116 Alpha virt. eigenvalues -- 1.35787 1.40070 1.40778 1.41777 1.42122 Alpha virt. eigenvalues -- 1.43719 1.45357 1.48632 1.52245 1.53989 Alpha virt. eigenvalues -- 1.54510 1.62879 1.64044 1.65245 1.70177 Alpha virt. eigenvalues -- 1.77131 1.77520 1.79453 1.83237 1.84516 Alpha virt. eigenvalues -- 1.84710 1.85947 1.89006 1.90246 1.91037 Alpha virt. eigenvalues -- 1.91978 1.92513 1.94245 1.98302 1.98585 Alpha virt. eigenvalues -- 2.02455 2.04217 2.05226 2.08270 2.09846 Alpha virt. eigenvalues -- 2.10493 2.11479 2.13655 2.20182 2.20442 Alpha virt. eigenvalues -- 2.21756 2.24213 2.27772 2.28226 2.30750 Alpha virt. eigenvalues -- 2.32015 2.34400 2.36810 2.40394 2.45223 Alpha virt. eigenvalues -- 2.47119 2.50711 2.57244 2.57982 2.59743 Alpha virt. eigenvalues -- 2.62871 2.62891 2.63405 2.65582 2.66894 Alpha virt. eigenvalues -- 2.68095 2.71168 2.76372 2.83233 2.91143 Alpha virt. eigenvalues -- 2.95534 2.96970 2.97906 3.01617 3.18206 Alpha virt. eigenvalues -- 3.25410 3.99307 4.03171 4.08892 4.18636 Alpha virt. eigenvalues -- 4.25642 4.30659 4.35382 4.36543 4.52465 Alpha virt. eigenvalues -- 4.54432 4.63806 4.66209 4.94532 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13270 -19.13270 -10.27483 -10.27482 -10.22601 1 1 C 1S 0.00003 -0.00003 -0.00005 0.00001 -0.70203 2 2S 0.00016 -0.00011 0.00009 0.00011 -0.03639 3 2PX 0.00000 -0.00003 -0.00015 -0.00007 -0.00022 4 2PY 0.00000 -0.00002 0.00001 0.00008 -0.00053 5 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00016 6 3S -0.00102 0.00070 -0.00181 -0.00127 0.01955 7 3PX -0.00030 0.00016 -0.00013 0.00025 0.00184 8 3PY -0.00033 0.00033 -0.00117 -0.00127 0.00607 9 3PZ -0.00029 0.00010 -0.00074 -0.00041 0.00147 10 4XX 0.00001 -0.00003 -0.00010 0.00001 0.00609 11 4YY 0.00004 -0.00005 -0.00007 -0.00004 0.00606 12 4ZZ 0.00004 -0.00004 -0.00007 -0.00003 0.00598 13 4XY -0.00002 0.00000 -0.00003 0.00002 0.00007 14 4XZ 0.00001 0.00001 -0.00001 -0.00003 -0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00002 -0.00008 16 2 C 1S -0.00001 0.00000 -0.00018 -0.00008 -0.00960 17 2S -0.00007 0.00001 -0.00044 -0.00017 -0.00015 18 2PX 0.00001 -0.00002 -0.00011 -0.00009 -0.00010 19 2PY 0.00000 0.00003 0.00005 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4XY 0.00813 99 4XZ 0.00515 100 4YZ 0.01023 101 12 C 1S 1.99265 102 2S 0.69842 103 2PX 0.62189 104 2PY 0.75048 105 2PZ 0.67903 106 3S 0.60990 107 3PX 0.34935 108 3PY 0.19039 109 3PZ 0.32533 110 4XX -0.01394 111 4YY 0.00199 112 4ZZ -0.00316 113 4XY 0.00813 114 4XZ 0.00515 115 4YZ 0.01023 116 13 C 1S 1.99236 117 2S 0.72874 118 2PX 0.61531 119 2PY 0.73576 120 2PZ 0.62335 121 3S 0.38543 122 3PX 0.18926 123 3PY 0.02569 124 3PZ 0.19161 125 4XX -0.01461 126 4YY 0.01114 127 4ZZ -0.01501 128 4XY 0.02782 129 4XZ 0.00550 130 4YZ 0.02903 131 14 C 1S 1.99200 132 2S 0.71656 133 2PX 0.62444 134 2PY 0.78443 135 2PZ 0.64984 136 3S 0.56616 137 3PX 0.33328 138 3PY 0.17897 139 3PZ 0.31249 140 4XX -0.01213 141 4YY 0.00405 142 4ZZ -0.00797 143 4XY 0.00933 144 4XZ 0.00495 145 4YZ 0.01073 146 15 C 1S 1.99200 147 2S 0.71656 148 2PX 0.62444 149 2PY 0.78443 150 2PZ 0.64984 151 3S 0.56616 152 3PX 0.33328 153 3PY 0.17897 154 3PZ 0.31249 155 4XX -0.01213 156 4YY 0.00405 157 4ZZ -0.00797 158 4XY 0.00933 159 4XZ 0.00495 160 4YZ 0.01073 161 16 C 1S 1.99236 162 2S 0.72874 163 2PX 0.61531 164 2PY 0.73576 165 2PZ 0.62335 166 3S 0.38543 167 3PX 0.18926 168 3PY 0.02569 169 3PZ 0.19161 170 4XX -0.01461 171 4YY 0.01114 172 4ZZ -0.01501 173 4XY 0.02782 174 4XZ 0.00550 175 4YZ 0.02903 176 17 H 1S 0.52753 177 2S 0.30775 178 18 H 1S 0.52753 179 2S 0.30775 180 19 H 1S 0.52756 181 2S 0.31305 182 20 H 1S 0.52756 183 2S 0.31305 184 21 O 1S 1.99242 185 2S 0.90552 186 2PX 0.96437 187 2PY 0.91600 188 2PZ 0.98048 189 3S 1.06347 190 3PX 0.61538 191 3PY 0.44694 192 3PZ 0.62241 193 4XX -0.01269 194 4YY -0.00044 195 4ZZ -0.01312 196 4XY 0.00848 197 4XZ 0.00038 198 4YZ 0.00830 199 22 O 1S 1.99242 200 2S 0.90552 201 2PX 0.96437 202 2PY 0.91600 203 2PZ 0.98048 204 3S 1.06347 205 3PX 0.61538 206 3PY 0.44694 207 3PZ 0.62241 208 4XX -0.01269 209 4YY -0.00044 210 4ZZ -0.01312 211 4XY 0.00848 212 4XZ 0.00038 213 4YZ 0.00830 214 23 H 1S 0.51762 215 2S 0.30193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066719 0.518917 -0.052830 -0.072716 -0.034333 0.366374 2 C 0.518917 4.903705 0.528918 -0.052830 0.005411 -0.039644 3 C -0.052830 0.528918 4.903706 0.518917 0.005411 0.007082 4 C -0.072716 -0.052830 0.518917 5.066719 -0.034333 0.004901 5 H -0.034333 0.005411 0.005411 -0.034333 0.566586 -0.001139 6 H 0.366374 -0.039644 0.007082 0.004901 -0.001139 0.552430 7 H -0.049444 0.370575 -0.046834 0.006254 -0.000115 -0.003436 8 H 0.006254 -0.046834 0.370575 -0.049444 -0.000115 -0.000109 9 H 0.004901 0.007082 -0.039644 0.366374 -0.001139 -0.000131 10 C 0.361854 -0.067771 -0.067771 0.361854 0.368099 -0.039365 11 C -0.029991 -0.028204 -0.002823 0.104824 -0.002931 0.001991 12 C 0.104824 -0.002823 -0.028204 -0.029991 -0.002931 -0.014849 13 C -0.003629 -0.005160 -0.001258 -0.000585 0.000334 -0.001178 14 C -0.001224 0.004818 0.000811 -0.001293 -0.000006 0.000093 15 C -0.001293 0.000811 0.004818 -0.001224 -0.000006 -0.000030 16 C -0.000585 -0.001258 -0.005160 -0.003629 0.000334 -0.000005 17 H 0.000560 0.000592 0.000742 -0.008530 0.001511 -0.000070 18 H -0.008530 0.000742 0.000592 0.000560 0.001511 -0.000165 19 H -0.000037 -0.000105 0.000056 0.000009 0.000000 -0.000002 20 H 0.000009 0.000056 -0.000105 -0.000037 0.000000 0.000000 21 O -0.003067 -0.001452 0.000091 -0.000009 0.000000 0.002473 22 O -0.000009 0.000091 -0.001452 -0.003067 0.000000 0.000000 23 H -0.026319 -0.002229 -0.002229 -0.026319 -0.031415 0.000078 7 8 9 10 11 12 1 C -0.049444 0.006254 0.004901 0.361854 -0.029991 0.104824 2 C 0.370575 -0.046834 0.007082 -0.067771 -0.028204 -0.002823 3 C -0.046834 0.370575 -0.039644 -0.067771 -0.002823 -0.028204 4 C 0.006254 -0.049444 0.366374 0.361854 0.104824 -0.029991 5 H -0.000115 -0.000115 -0.001139 0.368099 -0.002931 -0.002931 6 H -0.003436 -0.000109 -0.000131 -0.039365 0.001991 -0.014849 7 H 0.567642 -0.003208 -0.000109 0.006372 -0.000308 -0.000038 8 H -0.003208 0.567642 -0.003436 0.006372 -0.000038 -0.000308 9 H -0.000109 -0.003436 0.552430 -0.039365 -0.014849 0.001991 10 C 0.006372 0.006372 -0.039365 5.116941 -0.026518 -0.026518 11 C -0.000308 -0.000038 -0.014849 -0.026518 5.440329 0.298475 12 C -0.000038 -0.000308 0.001991 -0.026518 0.298475 5.440330 13 C 0.000954 -0.000054 -0.000005 0.001506 -0.005423 0.353452 14 C 0.000540 0.000128 -0.000030 0.000121 -0.001277 -0.112873 15 C 0.000128 0.000540 0.000093 0.000121 -0.112873 -0.001277 16 C -0.000054 0.000954 -0.001178 0.001506 0.353452 -0.005423 17 H 0.000005 -0.000049 -0.000165 -0.003133 0.343329 -0.033403 18 H -0.000049 0.000005 -0.000070 -0.003133 -0.033403 0.343329 19 H 0.000064 -0.000001 0.000000 0.000000 -0.000724 0.007116 20 H -0.000001 0.000064 -0.000002 0.000000 0.007116 -0.000724 21 O 0.000039 0.000000 0.000000 0.000126 0.005150 -0.072880 22 O 0.000000 0.000039 0.002473 0.000126 -0.072880 0.005150 23 H -0.000212 -0.000212 0.000078 0.344255 0.003418 0.003418 13 14 15 16 17 18 1 C -0.003629 -0.001224 -0.001293 -0.000585 0.000560 -0.008530 2 C -0.005160 0.004818 0.000811 -0.001258 0.000592 0.000742 3 C -0.001258 0.000811 0.004818 -0.005160 0.000742 0.000592 4 C -0.000585 -0.001293 -0.001224 -0.003629 -0.008530 0.000560 5 H 0.000334 -0.000006 -0.000006 0.000334 0.001511 0.001511 6 H -0.001178 0.000093 -0.000030 -0.000005 -0.000070 -0.000165 7 H 0.000954 0.000540 0.000128 -0.000054 0.000005 -0.000049 8 H -0.000054 0.000128 0.000540 0.000954 -0.000049 0.000005 9 H -0.000005 -0.000030 0.000093 -0.001178 -0.000165 -0.000070 10 C 0.001506 0.000121 0.000121 0.001506 -0.003133 -0.003133 11 C -0.005423 -0.001277 -0.112873 0.353452 0.343329 -0.033403 12 C 0.353452 -0.112873 -0.001277 -0.005423 -0.033403 0.343329 13 C 4.384159 0.370892 -0.013069 -0.016944 0.002153 -0.027293 14 C 0.370892 5.250382 0.418664 -0.013069 -0.000511 0.006581 15 C -0.013069 0.418664 5.250381 0.370892 0.006581 -0.000511 16 C -0.016944 -0.013069 0.370892 4.384159 -0.027293 0.002153 17 H 0.002153 -0.000511 0.006581 -0.027293 0.557449 -0.006741 18 H -0.027293 0.006581 -0.000511 0.002153 -0.006741 0.557449 19 H -0.031796 0.341330 -0.035032 0.003231 0.000017 -0.000159 20 H 0.003231 -0.035032 0.341330 -0.031796 -0.000159 0.000017 21 O 0.521229 -0.067768 0.005854 -0.000098 -0.000055 0.002398 22 O -0.000098 0.005854 -0.067768 0.521229 0.002398 -0.000055 23 H -0.000029 -0.000002 -0.000002 -0.000029 0.000053 0.000053 19 20 21 22 23 1 C -0.000037 0.000009 -0.003067 -0.000009 -0.026319 2 C -0.000105 0.000056 -0.001452 0.000091 -0.002229 3 C 0.000056 -0.000105 0.000091 -0.001452 -0.002229 4 C 0.000009 -0.000037 -0.000009 -0.003067 -0.026319 5 H 0.000000 0.000000 0.000000 0.000000 -0.031415 6 H -0.000002 0.000000 0.002473 0.000000 0.000078 7 H 0.000064 -0.000001 0.000039 0.000000 -0.000212 8 H -0.000001 0.000064 0.000000 0.000039 -0.000212 9 H 0.000000 -0.000002 0.000000 0.002473 0.000078 10 C 0.000000 0.000000 0.000126 0.000126 0.344255 11 C -0.000724 0.007116 0.005150 -0.072880 0.003418 12 C 0.007116 -0.000724 -0.072880 0.005150 0.003418 13 C -0.031796 0.003231 0.521229 -0.000098 -0.000029 14 C 0.341330 -0.035032 -0.067768 0.005854 -0.000002 15 C -0.035032 0.341330 0.005854 -0.067768 -0.000002 16 C 0.003231 -0.031796 -0.000098 0.521229 -0.000029 17 H 0.000017 -0.000159 -0.000055 0.002398 0.000053 18 H -0.000159 0.000017 0.002398 -0.000055 0.000053 19 H 0.561675 -0.006955 0.001995 -0.000069 0.000000 20 H -0.006955 0.561675 -0.000069 0.001995 0.000000 21 O 0.001995 -0.000069 8.103941 0.000000 -0.000001 22 O -0.000069 0.001995 0.000000 8.103941 -0.000001 23 H 0.000000 0.000000 -0.000001 -0.000001 0.557188 Mulliken charges: 1 1 C -0.146404 2 C -0.093407 3 C -0.093408 4 C -0.146404 5 H 0.159262 6 H 0.164699 7 H 0.151235 8 H 0.151235 9 H 0.164699 10 C -0.295677 11 C -0.225841 12 C -0.225842 13 C 0.468611 14 C -0.167129 15 C -0.167129 16 C 0.468611 17 H 0.164720 18 H 0.164720 19 H 0.159390 20 H 0.159390 21 O -0.497895 22 O -0.497895 23 H 0.180458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018295 2 C 0.057828 3 C 0.057828 4 C 0.018295 10 C 0.044043 11 C -0.061121 12 C -0.061122 13 C 0.468611 14 C -0.007739 15 C -0.007739 16 C 0.468611 21 O -0.497895 22 O -0.497895 APT charges: 1 1 C 0.123952 2 C -0.100996 3 C -0.100996 4 C 0.123952 5 H 0.008525 6 H 0.016035 7 H 0.058028 8 H 0.058028 9 H 0.016035 10 C -0.011919 11 C -0.163563 12 C -0.163564 13 C 0.793619 14 C -0.074328 15 C -0.074328 16 C 0.793619 17 H 0.013731 18 H 0.013731 19 H 0.027389 20 H 0.027389 21 O -0.689510 22 O -0.689510 23 H -0.005317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.139986 2 C -0.042968 3 C -0.042968 4 C 0.139986 10 C -0.008711 11 C -0.149832 12 C -0.149833 13 C 0.793619 14 C -0.046940 15 C -0.046940 16 C 0.793619 21 O -0.689510 22 O -0.689510 Electronic spatial extent (au): = 1885.0006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0308 Y= 0.0000 Z= 1.0154 Tot= 3.1964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8609 YY= -90.8982 ZZ= -68.8666 XY= 0.0000 XZ= 5.1613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0143 YY= -14.0230 ZZ= 8.0086 XY= 0.0000 XZ= 5.1613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1921 YYY= 0.0000 ZZZ= -0.9430 XYY= -31.0632 XXY= 0.0000 XXZ= 1.3024 XZZ= 3.5410 YZZ= 0.0000 YYZ= 10.3256 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.5958 YYYY= -1090.7254 ZZZZ= -386.0462 XXXY= 0.0000 XXXZ= 34.4349 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.5907 ZZZY= 0.0000 XXYY= -360.8651 XXZZ= -247.0067 YYZZ= -210.5929 XXYZ= 0.0000 YYXZ= 16.1771 ZZXY= 0.0000 N-N= 7.762327492504D+02 E-N=-2.891220445506D+03 KE= 5.702166795293D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132702 29.025287 2 O -19.132700 29.027019 3 O -10.274835 15.888064 4 O -10.274824 15.885389 5 O -10.226014 15.889400 6 O -10.226002 15.886170 7 O -10.214679 15.872833 8 O -10.213871 15.886963 9 O -10.213586 15.884235 10 O -10.209354 15.880410 11 O -10.208855 15.891825 12 O -10.207674 15.875961 13 O -10.207135 15.886296 14 O -1.031537 2.599223 15 O -1.029444 2.647108 16 O -0.889648 1.403025 17 O -0.833737 1.611650 18 O -0.769959 1.578014 19 O -0.728784 1.512575 20 O -0.727858 1.554182 21 O -0.685790 1.855309 22 O -0.623258 1.412380 23 O -0.584908 1.485954 24 O -0.579896 1.376932 25 O -0.549230 1.335730 26 O -0.537767 0.982745 27 O -0.492173 1.409578 28 O -0.482332 1.660683 29 O -0.467574 1.060548 30 O -0.467211 1.593741 31 O -0.446765 1.187479 32 O -0.417018 2.128815 33 O -0.407516 1.353729 34 O -0.406961 1.311331 35 O -0.400043 1.635299 36 O -0.395711 1.353604 37 O -0.393194 1.496146 38 O -0.390804 1.746691 39 O -0.378767 1.566587 40 O -0.372101 1.423703 41 O -0.328533 1.280095 42 O -0.286861 1.380086 43 O -0.258047 1.592748 44 O -0.254006 1.804166 45 O -0.251429 1.980258 46 O -0.241152 2.008375 47 V -0.090829 1.805216 48 V -0.037414 1.483659 49 V -0.021607 1.392495 50 V 0.040902 1.918067 51 V 0.068723 1.618332 52 V 0.080153 0.951142 53 V 0.108349 1.001773 54 V 0.120692 0.990442 55 V 0.135529 1.044239 56 V 0.135785 1.294190 57 V 0.150958 1.218667 58 V 0.151368 1.184284 59 V 0.159617 1.497008 60 V 0.173769 1.333210 61 V 0.174889 1.295553 62 V 0.196938 1.531073 63 V 0.198722 1.664493 64 V 0.206725 1.324248 65 V 0.219154 1.583090 66 V 0.252747 1.680401 67 V 0.269515 1.445070 68 V 0.295129 1.713755 69 V 0.318355 1.935864 70 V 0.335740 1.539068 71 V 0.345355 2.190078 72 V 0.361939 2.304240 73 V 0.379311 1.639501 74 V 0.430593 1.700170 75 V 0.448595 2.610320 76 V 0.484267 2.208722 77 V 0.485579 1.819392 78 V 0.503542 1.824324 79 V 0.519223 2.031540 80 V 0.528346 2.069076 81 V 0.544305 1.932994 82 V 0.547761 2.192441 83 V 0.561404 2.008962 84 V 0.566975 2.075275 85 V 0.584441 2.037912 86 V 0.602214 2.223667 87 V 0.617904 2.577791 88 V 0.624372 2.120501 89 V 0.649005 2.522438 90 V 0.656948 2.583070 91 V 0.664568 3.131907 92 V 0.675715 2.674168 93 V 0.692495 2.479594 94 V 0.724704 2.442511 95 V 0.728556 2.461947 96 V 0.745576 2.504867 97 V 0.750027 2.587767 98 V 0.768370 2.422751 99 V 0.792217 2.600944 100 V 0.804153 2.416701 101 V 0.815401 2.547323 102 V 0.821290 2.824819 103 V 0.826033 2.567642 104 V 0.826826 2.690527 105 V 0.839313 2.810810 106 V 0.842461 2.799121 107 V 0.865696 2.481372 108 V 0.873009 2.677304 109 V 0.882906 2.464976 110 V 0.893341 2.565294 111 V 0.915689 2.466804 112 V 0.923479 2.538082 113 V 0.928543 2.453866 114 V 0.948972 2.710279 115 V 0.958513 2.420665 116 V 0.968060 2.615467 117 V 0.992072 2.806972 118 V 1.015160 2.381228 119 V 1.046416 3.017895 120 V 1.057940 2.985267 121 V 1.069573 2.757354 122 V 1.092662 2.427453 123 V 1.124910 3.029527 124 V 1.147171 2.334341 125 V 1.181300 2.455931 126 V 1.209138 2.414654 127 V 1.223865 2.486326 128 V 1.233168 2.544359 129 V 1.274235 2.460048 130 V 1.283235 2.411385 131 V 1.341156 2.767860 132 V 1.357869 2.616533 133 V 1.400704 2.538013 134 V 1.407782 2.628297 135 V 1.417771 2.603379 136 V 1.421218 2.621576 137 V 1.437191 2.689726 138 V 1.453574 2.653971 139 V 1.486316 2.714427 140 V 1.522451 2.877200 141 V 1.539893 2.718879 142 V 1.545103 2.742859 143 V 1.628789 2.869657 144 V 1.640435 2.861960 145 V 1.652450 2.945568 146 V 1.701772 3.250538 147 V 1.771306 2.839987 148 V 1.775196 3.043326 149 V 1.794534 3.108072 150 V 1.832374 2.922150 151 V 1.845163 3.084012 152 V 1.847100 3.289356 153 V 1.859468 3.252400 154 V 1.890056 3.197892 155 V 1.902459 3.165041 156 V 1.910375 3.312504 157 V 1.919778 3.029988 158 V 1.925131 3.385373 159 V 1.942449 3.434901 160 V 1.983023 3.607017 161 V 1.985845 3.369844 162 V 2.024551 3.655594 163 V 2.042172 3.472063 164 V 2.052259 3.532552 165 V 2.082701 3.426965 166 V 2.098461 3.496833 167 V 2.104933 3.474995 168 V 2.114787 3.611793 169 V 2.136549 3.522131 170 V 2.201821 3.775909 171 V 2.204421 3.613930 172 V 2.217560 3.544262 173 V 2.242132 3.550179 174 V 2.277717 3.603489 175 V 2.282261 3.648997 176 V 2.307496 3.794015 177 V 2.320153 3.783292 178 V 2.344001 3.633812 179 V 2.368098 3.753618 180 V 2.403942 3.736178 181 V 2.452231 4.004445 182 V 2.471194 3.860375 183 V 2.507112 4.166229 184 V 2.572438 4.088489 185 V 2.579817 4.025599 186 V 2.597435 3.867103 187 V 2.628714 4.147328 188 V 2.628905 4.575310 189 V 2.634054 4.185470 190 V 2.655821 4.452527 191 V 2.668936 4.211198 192 V 2.680951 4.189596 193 V 2.711678 4.496487 194 V 2.763721 4.538931 195 V 2.832332 4.520370 196 V 2.911427 4.763328 197 V 2.955344 4.473247 198 V 2.969698 4.702850 199 V 2.979058 4.938355 200 V 3.016168 5.041119 201 V 3.182057 4.869658 202 V 3.254098 5.167023 203 V 3.993071 10.222095 204 V 4.031710 10.096216 205 V 4.088919 10.510251 206 V 4.186363 10.274989 207 V 4.256421 10.344517 208 V 4.306589 10.413423 209 V 4.353815 10.442785 210 V 4.365433 10.631357 211 V 4.524646 10.465939 212 V 4.544322 10.815672 213 V 4.638060 10.713624 214 V 4.662091 11.232131 215 V 4.945320 11.803652 Total kinetic energy from orbitals= 5.702166795293D+02 Exact polarizability: 119.774 0.000 136.330 3.576 0.000 96.782 Approx polarizability: 188.530 0.000 294.754 -10.945 0.000 172.799 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 --- -439.6435 -0.0006 0.0003 0.0005 5.2715 13.7599 Low frequencies --- 19.4693 82.5404 101.8026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.5986451 13.4435596 17.8683550 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 -- -439.6431 82.5336 101.7916 Red. masses -- 9.7656 4.8382 8.0384 Frc consts -- 1.1121 0.0194 0.0491 IR Inten -- 2.9421 0.6356 11.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.05 -0.24 0.02 0.02 0.18 -0.02 0.00 0.06 2 6 0.02 0.07 0.02 0.02 0.22 0.10 -0.02 0.00 0.05 3 6 0.02 -0.07 0.02 -0.02 0.22 -0.10 -0.02 0.00 0.05 4 6 0.35 -0.05 -0.24 -0.02 0.02 -0.18 -0.02 0.00 0.06 5 1 -0.17 0.00 -0.05 0.00 -0.27 0.00 -0.03 0.00 0.06 6 1 0.13 0.04 -0.08 0.06 -0.02 0.33 -0.05 0.00 0.06 7 1 -0.11 0.03 0.04 0.04 0.36 0.20 -0.02 0.00 0.06 8 1 -0.11 -0.03 0.04 -0.04 0.36 -0.20 -0.02 0.00 0.06 9 1 0.13 -0.04 -0.08 -0.06 -0.02 -0.33 -0.05 0.00 0.06 10 6 0.01 0.00 -0.04 0.00 -0.10 0.00 -0.03 0.00 0.06 11 6 -0.36 0.10 0.26 0.00 -0.03 0.01 -0.04 0.00 0.01 12 6 -0.36 -0.10 0.26 0.00 -0.03 -0.01 -0.04 0.00 0.01 13 6 -0.05 -0.02 0.02 0.04 -0.05 -0.08 0.01 0.03 -0.03 14 6 -0.01 0.00 -0.02 0.02 -0.08 -0.04 -0.24 0.00 0.20 15 6 -0.01 0.00 -0.02 -0.02 -0.08 0.04 -0.24 0.00 0.20 16 6 -0.05 0.02 0.02 -0.04 -0.05 0.08 0.01 -0.03 -0.03 17 1 0.10 -0.05 -0.03 0.06 -0.02 -0.02 -0.03 -0.01 0.00 18 1 0.10 0.05 -0.03 -0.06 -0.02 0.02 -0.03 0.01 0.00 19 1 0.04 0.01 -0.06 0.04 -0.09 -0.07 -0.36 0.00 0.30 20 1 0.04 -0.01 -0.06 -0.04 -0.09 0.07 -0.36 0.00 0.30 21 8 0.02 0.00 -0.01 0.10 -0.03 -0.18 0.27 0.08 -0.27 22 8 0.02 0.00 -0.01 -0.10 -0.03 0.18 0.27 -0.08 -0.27 23 1 0.08 0.00 0.21 0.00 -0.07 0.00 -0.03 0.00 0.07 4 5 6 A A A Frequencies -- 125.8698 134.7025 187.1297 Red. masses -- 4.5206 5.2078 6.5523 Frc consts -- 0.0422 0.0557 0.1352 IR Inten -- 0.8060 0.0958 5.3624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.04 0.02 0.13 0.00 -0.01 0.22 0.17 -0.18 2 6 -0.13 -0.03 0.00 0.25 0.00 -0.04 0.08 0.07 -0.08 3 6 0.13 -0.03 0.00 0.25 0.00 -0.04 -0.08 0.07 0.08 4 6 0.25 0.04 -0.02 0.13 0.00 -0.01 -0.22 0.17 0.18 5 1 0.00 0.13 0.00 -0.05 0.00 0.05 0.00 0.38 0.00 6 1 -0.41 0.07 -0.02 0.12 0.00 0.00 0.14 0.19 -0.20 7 1 -0.25 -0.10 -0.01 0.34 0.00 -0.08 0.14 0.01 -0.15 8 1 0.25 -0.10 0.01 0.34 0.00 -0.08 -0.14 0.01 0.15 9 1 0.41 0.07 0.02 0.12 0.00 0.00 -0.14 0.19 0.20 10 6 0.00 0.17 0.00 0.06 0.00 0.06 0.00 0.19 0.00 11 6 -0.03 -0.09 0.01 0.03 0.00 -0.13 0.11 -0.13 -0.12 12 6 0.03 -0.09 -0.01 0.03 0.00 -0.13 -0.11 -0.13 0.12 13 6 0.06 -0.03 0.00 -0.08 -0.01 -0.02 0.05 -0.09 0.06 14 6 0.02 0.02 0.00 -0.21 0.00 0.08 0.02 -0.05 0.04 15 6 -0.02 0.02 0.00 -0.21 0.00 0.08 -0.02 -0.05 -0.04 16 6 -0.06 -0.03 0.00 -0.08 0.01 -0.02 -0.05 -0.09 -0.06 17 1 -0.01 -0.11 -0.02 0.05 0.01 -0.13 0.02 -0.17 -0.10 18 1 0.01 -0.11 0.02 0.05 -0.01 -0.13 -0.02 -0.17 0.10 19 1 0.04 0.05 0.01 -0.32 0.00 0.19 0.04 0.00 0.06 20 1 -0.04 0.05 -0.01 -0.32 0.00 0.19 -0.04 0.00 -0.06 21 8 0.18 -0.01 -0.01 -0.12 -0.02 0.06 0.17 -0.06 -0.02 22 8 -0.18 -0.01 0.01 -0.12 0.02 0.06 -0.17 -0.06 0.02 23 1 0.00 0.40 0.00 0.08 0.00 0.16 0.00 -0.10 0.00 7 8 9 A A A Frequencies -- 272.7188 284.1395 403.5730 Red. masses -- 4.3647 3.6680 7.0948 Frc consts -- 0.1913 0.1745 0.6808 IR Inten -- 0.4728 1.8473 16.4132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.13 0.00 0.07 -0.04 -0.01 0.01 2 6 0.01 0.02 -0.01 -0.15 0.00 0.14 0.09 -0.01 -0.05 3 6 -0.01 0.02 0.01 -0.15 0.00 0.14 0.09 0.01 -0.05 4 6 0.00 0.03 0.01 0.13 0.00 0.07 -0.04 0.01 0.01 5 1 0.00 0.06 0.00 0.41 0.00 -0.03 0.33 0.00 -0.09 6 1 0.00 0.03 -0.02 0.18 0.00 0.04 0.00 0.00 -0.02 7 1 0.03 0.01 -0.03 -0.39 0.00 0.24 0.21 -0.01 -0.10 8 1 -0.03 0.01 0.03 -0.39 0.00 0.24 0.21 0.01 -0.10 9 1 0.00 0.03 0.02 0.18 0.00 0.04 0.00 0.00 -0.02 10 6 0.00 0.04 0.00 0.24 0.00 -0.04 0.10 0.00 -0.10 11 6 -0.03 -0.01 0.00 0.05 0.00 -0.06 0.04 -0.04 0.17 12 6 0.03 -0.01 0.00 0.05 0.00 -0.06 0.04 0.04 0.17 13 6 0.13 -0.01 -0.08 0.00 -0.02 -0.05 -0.01 0.05 0.11 14 6 0.25 0.01 -0.21 -0.05 0.00 -0.03 0.12 -0.02 0.16 15 6 -0.25 0.01 0.21 -0.05 0.00 -0.03 0.12 0.02 0.16 16 6 -0.13 -0.01 0.08 0.00 0.02 -0.05 -0.01 -0.05 0.11 17 1 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.06 0.01 0.20 18 1 0.01 -0.01 0.01 0.00 0.00 -0.03 0.06 -0.01 0.20 19 1 0.45 0.03 -0.38 -0.10 0.01 0.03 0.18 -0.02 0.10 20 1 -0.45 0.03 0.38 -0.10 -0.01 0.03 0.18 0.02 0.10 21 8 -0.07 -0.05 0.08 -0.08 -0.03 -0.05 -0.23 0.06 -0.26 22 8 0.07 -0.05 -0.08 -0.08 0.03 -0.05 -0.23 -0.06 -0.26 23 1 0.00 0.03 0.00 0.20 0.00 -0.22 0.03 0.00 -0.36 10 11 12 A A A Frequencies -- 437.3196 456.0955 472.9837 Red. masses -- 5.1930 9.5048 2.3291 Frc consts -- 0.5851 1.1649 0.3070 IR Inten -- 2.5172 1.3683 7.4145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 0.04 0.00 0.02 -0.07 -0.01 0.05 2 6 0.11 0.05 -0.05 0.00 0.00 0.02 0.08 0.00 0.00 3 6 -0.11 0.05 0.05 0.00 0.00 0.02 0.08 0.00 0.00 4 6 -0.01 0.06 0.01 0.04 0.00 0.02 -0.07 0.01 0.05 5 1 0.00 0.07 0.00 0.19 0.00 -0.02 0.58 0.00 -0.11 6 1 0.09 0.05 -0.04 0.06 0.00 0.02 -0.08 0.00 0.06 7 1 0.25 0.05 -0.10 -0.06 0.00 0.05 0.18 -0.01 -0.05 8 1 -0.25 0.05 0.10 -0.06 0.00 0.05 0.18 0.01 -0.05 9 1 -0.09 0.05 0.04 0.06 0.00 0.02 -0.08 0.00 0.06 10 6 0.00 0.06 0.00 0.10 0.00 -0.03 0.15 0.00 -0.13 11 6 -0.21 0.05 0.24 -0.12 -0.04 -0.17 -0.08 0.01 0.05 12 6 0.21 0.05 -0.24 -0.12 0.04 -0.17 -0.08 -0.01 0.05 13 6 0.05 -0.04 -0.09 -0.07 0.34 0.00 -0.06 -0.03 0.01 14 6 -0.09 -0.07 0.03 0.08 0.04 0.04 -0.05 0.00 -0.06 15 6 0.09 -0.07 -0.03 0.08 -0.04 0.04 -0.05 0.00 -0.06 16 6 -0.05 -0.04 0.09 -0.07 -0.34 0.00 -0.06 0.03 0.01 17 1 -0.19 0.19 0.32 -0.05 0.18 -0.06 -0.15 -0.01 0.07 18 1 0.19 0.19 -0.32 -0.05 -0.18 -0.06 -0.15 0.01 0.07 19 1 -0.18 -0.13 0.06 0.11 -0.19 -0.20 0.02 0.02 -0.12 20 1 0.18 -0.13 -0.06 0.11 0.19 -0.20 0.02 -0.02 -0.12 21 8 0.08 -0.07 0.12 0.01 0.37 0.10 0.06 -0.02 0.04 22 8 -0.08 -0.07 -0.12 0.01 -0.37 0.10 0.06 0.02 0.04 23 1 0.00 0.05 0.00 0.07 0.00 -0.13 0.02 0.00 -0.60 13 14 15 A A A Frequencies -- 479.0208 569.7031 586.0676 Red. masses -- 5.1106 3.0057 2.2496 Frc consts -- 0.6909 0.5748 0.4552 IR Inten -- 0.5455 1.1921 0.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.13 -0.02 0.05 -0.02 0.00 0.01 2 6 -0.02 0.00 0.02 0.23 -0.01 -0.07 0.01 0.00 0.00 3 6 0.02 0.00 -0.02 -0.23 -0.01 0.07 0.01 0.00 0.00 4 6 -0.03 -0.01 0.00 0.13 -0.02 -0.05 -0.02 0.00 0.01 5 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.08 0.00 -0.02 6 1 -0.02 -0.02 0.03 -0.11 -0.02 0.05 -0.04 0.00 0.02 7 1 -0.05 0.01 0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 8 1 0.05 0.01 -0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 9 1 0.02 -0.02 -0.03 0.11 -0.02 -0.05 -0.04 0.00 0.02 10 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 0.00 -0.03 11 6 0.22 -0.06 0.08 0.04 -0.06 -0.02 -0.05 0.01 0.04 12 6 -0.22 -0.06 -0.08 -0.04 -0.06 0.02 -0.05 -0.01 0.04 13 6 -0.15 0.02 -0.16 -0.04 0.00 0.01 0.16 0.04 -0.14 14 6 -0.11 0.05 -0.18 0.00 0.05 -0.02 0.03 0.00 0.01 15 6 0.11 0.05 0.18 0.00 0.05 0.02 0.03 0.00 0.01 16 6 0.15 0.02 0.16 0.04 0.00 -0.01 0.16 -0.04 -0.14 17 1 0.32 0.12 0.15 0.09 -0.11 -0.07 -0.19 0.02 0.11 18 1 -0.32 0.12 -0.15 -0.09 -0.11 0.07 -0.19 -0.02 0.11 19 1 -0.19 -0.20 -0.32 0.01 0.06 -0.03 -0.45 -0.04 0.42 20 1 0.19 -0.20 0.32 -0.01 0.06 0.03 -0.45 0.04 0.42 21 8 0.09 0.03 0.11 -0.02 0.01 -0.03 -0.04 0.00 0.04 22 8 -0.09 0.03 -0.11 0.02 0.01 0.03 -0.04 0.00 0.04 23 1 0.00 -0.05 0.00 0.00 0.27 0.00 -0.04 0.00 -0.13 16 17 18 A A A Frequencies -- 630.2872 761.7574 776.3329 Red. masses -- 5.8627 3.7556 3.6833 Frc consts -- 1.3722 1.2840 1.3079 IR Inten -- 0.6709 6.3326 0.2230 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.00 -0.12 -0.01 -0.02 0.02 0.04 2 6 -0.05 0.03 0.00 -0.03 -0.03 -0.11 0.01 -0.05 0.05 3 6 0.05 0.03 0.00 -0.03 0.03 -0.11 -0.01 -0.05 -0.05 4 6 -0.06 0.02 0.03 0.00 0.12 -0.01 0.02 0.02 -0.04 5 1 0.00 0.10 0.00 -0.23 0.00 0.10 0.00 -0.09 0.00 6 1 -0.02 0.02 0.01 0.08 -0.09 -0.16 0.18 0.03 -0.12 7 1 -0.13 0.02 0.03 -0.05 0.08 -0.03 0.06 -0.03 0.04 8 1 0.13 0.02 -0.03 -0.05 -0.08 -0.03 -0.06 -0.03 -0.04 9 1 0.02 0.02 -0.01 0.08 0.09 -0.16 -0.18 0.03 0.12 10 6 0.00 0.01 0.00 0.16 0.00 0.11 0.00 0.02 0.00 11 6 -0.05 -0.24 0.14 0.09 -0.06 0.16 0.07 0.18 -0.06 12 6 0.05 -0.24 -0.14 0.09 0.06 0.16 -0.07 0.18 0.06 13 6 0.03 -0.04 -0.08 -0.01 0.05 0.01 0.03 -0.12 -0.05 14 6 -0.07 0.29 0.01 -0.11 0.02 -0.14 -0.01 0.13 0.04 15 6 0.07 0.29 -0.01 -0.11 -0.02 -0.14 0.01 0.13 -0.04 16 6 -0.03 -0.04 0.08 -0.01 -0.05 0.01 -0.03 -0.12 0.05 17 1 -0.11 -0.21 0.18 -0.20 -0.08 0.28 0.30 0.33 -0.06 18 1 0.11 -0.21 -0.18 -0.20 0.08 0.28 -0.30 0.33 0.06 19 1 -0.09 0.38 0.11 -0.16 0.07 -0.06 0.01 0.30 0.16 20 1 0.09 0.38 -0.11 -0.16 -0.07 -0.06 -0.01 0.30 -0.16 21 8 -0.12 -0.06 -0.10 0.00 0.06 0.01 0.03 -0.16 0.00 22 8 0.12 -0.06 0.10 0.00 -0.06 0.01 -0.03 -0.16 0.00 23 1 0.00 -0.14 0.00 0.25 0.00 0.46 0.00 0.12 0.00 19 20 21 A A A Frequencies -- 777.0917 792.8476 808.5425 Red. masses -- 1.9483 6.6153 1.6050 Frc consts -- 0.6932 2.4501 0.6182 IR Inten -- 14.5170 0.5847 25.0783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.01 0.00 -0.01 0.01 0.02 -0.06 0.01 2 6 0.04 0.00 -0.07 0.03 -0.02 0.01 -0.07 -0.02 -0.03 3 6 0.04 0.00 -0.07 -0.03 -0.02 -0.01 -0.07 0.02 -0.03 4 6 -0.03 0.08 -0.01 0.00 -0.01 -0.01 0.02 0.06 0.01 5 1 -0.06 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.05 6 1 -0.45 -0.04 0.11 -0.26 0.01 0.11 0.30 -0.06 -0.16 7 1 -0.40 0.03 0.13 0.00 -0.01 0.03 0.36 0.08 -0.12 8 1 -0.40 -0.03 0.13 0.00 -0.01 -0.03 0.36 -0.08 -0.12 9 1 -0.45 0.04 0.11 0.26 0.01 -0.11 0.30 0.06 -0.16 10 6 0.15 0.00 0.07 0.00 0.03 0.00 0.05 0.00 0.05 11 6 -0.07 0.02 -0.05 0.10 -0.05 -0.11 -0.05 0.00 -0.05 12 6 -0.07 -0.02 -0.05 -0.10 -0.05 0.11 -0.05 0.00 -0.05 13 6 0.00 -0.03 0.00 0.32 0.10 -0.26 0.00 -0.03 -0.02 14 6 0.06 -0.01 0.06 -0.11 -0.07 0.12 0.03 -0.01 0.08 15 6 0.06 0.01 0.06 0.11 -0.07 -0.12 0.03 0.01 0.08 16 6 0.00 0.03 0.00 -0.32 0.10 0.26 0.00 0.03 -0.02 17 1 -0.06 0.05 -0.04 0.13 -0.06 -0.13 -0.38 0.09 0.14 18 1 -0.06 -0.05 -0.04 -0.13 -0.06 0.13 -0.38 -0.09 0.14 19 1 0.03 -0.04 0.07 -0.26 -0.13 0.21 0.17 -0.04 -0.07 20 1 0.03 0.04 0.07 0.26 -0.13 -0.21 0.17 0.04 -0.07 21 8 0.00 -0.03 0.00 -0.08 0.04 0.06 0.01 -0.04 0.00 22 8 0.00 0.03 0.00 0.08 0.04 -0.06 0.01 0.04 0.00 23 1 0.18 0.00 0.24 0.00 0.02 0.00 0.05 0.00 0.05 22 23 24 A A A Frequencies -- 808.7700 849.7604 855.0640 Red. masses -- 2.8105 1.4421 1.5710 Frc consts -- 1.0832 0.6135 0.6767 IR Inten -- 1.5297 6.8972 1.9167 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.11 -0.01 -0.07 0.00 0.07 0.01 0.03 2 6 0.01 -0.14 0.17 -0.05 0.00 0.00 0.08 -0.06 0.07 3 6 -0.01 -0.14 -0.17 -0.05 0.00 0.00 -0.08 -0.06 -0.07 4 6 -0.03 0.09 -0.11 -0.01 0.07 0.00 -0.07 0.01 -0.03 5 1 0.00 -0.13 0.00 0.15 0.00 0.07 0.00 0.08 0.00 6 1 0.41 0.14 -0.32 -0.03 -0.05 -0.05 -0.57 0.06 0.21 7 1 0.21 -0.03 0.17 0.31 0.11 -0.05 -0.13 0.00 0.20 8 1 -0.21 -0.03 -0.17 0.31 -0.11 -0.05 0.13 0.00 -0.20 9 1 -0.41 0.14 0.32 -0.03 0.05 -0.05 0.57 0.06 -0.21 10 6 0.00 0.12 0.00 0.04 0.00 0.06 0.00 0.08 0.00 11 6 -0.04 -0.06 0.00 -0.02 0.01 -0.01 0.02 0.02 0.03 12 6 0.04 -0.06 0.00 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 13 6 -0.01 0.03 0.00 -0.05 -0.01 0.04 -0.02 -0.01 0.02 14 6 -0.01 -0.02 -0.02 0.06 0.00 -0.04 0.03 0.00 0.01 15 6 0.01 -0.02 0.02 0.06 0.00 -0.04 -0.03 0.00 -0.01 16 6 0.01 0.03 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.02 17 1 0.00 -0.14 -0.06 0.37 -0.07 -0.24 -0.09 0.09 0.12 18 1 0.00 -0.14 0.06 0.37 0.07 -0.24 0.09 0.09 -0.12 19 1 -0.03 -0.08 -0.05 -0.28 -0.01 0.26 0.05 0.04 0.02 20 1 0.03 -0.08 0.05 -0.28 0.01 0.26 -0.05 0.04 -0.02 21 8 -0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.18 0.00 0.00 0.00 -0.06 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 885.0673 915.4136 931.6830 Red. masses -- 1.6836 1.7351 2.0529 Frc consts -- 0.7771 0.8567 1.0499 IR Inten -- 50.8052 3.8769 2.9320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.03 0.13 -0.03 -0.01 -0.04 -0.01 2 6 -0.03 0.01 0.01 -0.04 0.00 0.05 -0.05 0.01 0.03 3 6 -0.03 -0.01 0.01 -0.04 0.00 0.05 0.05 0.01 -0.03 4 6 -0.01 0.05 -0.01 -0.03 -0.13 -0.03 0.01 -0.04 0.01 5 1 0.14 0.00 0.06 -0.26 0.00 -0.04 0.00 0.07 0.00 6 1 -0.23 -0.03 0.04 -0.35 0.19 -0.06 0.13 -0.06 -0.04 7 1 0.21 0.10 -0.01 0.33 -0.12 -0.20 0.29 0.11 -0.03 8 1 0.21 -0.10 -0.01 0.33 0.12 -0.20 -0.29 0.11 0.03 9 1 -0.23 0.03 0.04 -0.35 -0.19 -0.06 -0.13 -0.06 0.04 10 6 0.02 0.00 0.05 0.14 0.00 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.03 0.01 0.00 -0.01 0.13 -0.03 0.08 12 6 0.00 -0.02 0.03 0.01 0.00 -0.01 -0.13 -0.03 -0.08 13 6 0.09 0.02 -0.08 0.00 0.00 0.01 0.01 0.00 0.00 14 6 -0.08 0.00 0.04 0.00 0.00 0.00 0.09 -0.03 0.09 15 6 -0.08 0.00 0.04 0.00 0.00 0.00 -0.09 -0.03 -0.09 16 6 0.09 -0.02 -0.08 0.00 0.00 0.01 -0.01 0.00 0.00 17 1 0.32 -0.10 -0.18 -0.05 0.04 0.04 -0.20 0.22 0.38 18 1 0.32 0.10 -0.18 -0.05 -0.04 0.04 0.20 0.22 -0.38 19 1 0.32 0.02 -0.31 -0.02 0.00 0.01 0.16 0.12 0.15 20 1 0.32 -0.02 -0.31 -0.02 0.00 0.01 -0.16 0.12 -0.15 21 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 23 1 -0.02 0.00 -0.09 0.24 0.00 0.38 0.00 0.28 0.00 28 29 30 A A A Frequencies -- 968.1112 980.5732 984.2833 Red. masses -- 1.3699 1.8810 1.7055 Frc consts -- 0.7565 1.0656 0.9735 IR Inten -- 12.4905 6.8958 0.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.03 0.14 0.01 0.03 -0.09 0.03 2 6 -0.10 -0.01 0.03 0.00 -0.02 -0.03 -0.01 0.03 0.02 3 6 0.10 -0.01 -0.03 0.00 -0.02 0.03 -0.01 -0.03 0.02 4 6 -0.02 0.01 0.01 0.03 0.14 -0.01 0.03 0.09 0.03 5 1 0.00 -0.03 0.00 0.00 -0.67 0.00 -0.45 0.00 -0.22 6 1 -0.29 0.03 0.08 -0.13 0.19 -0.08 -0.09 -0.18 0.45 7 1 0.57 0.04 -0.19 -0.05 -0.21 -0.15 0.19 0.15 0.03 8 1 -0.57 0.04 0.19 0.05 -0.21 0.15 0.19 -0.15 0.03 9 1 0.29 0.03 -0.08 0.13 0.19 0.08 -0.09 0.18 0.45 10 6 0.00 -0.01 0.00 0.00 -0.15 0.00 -0.02 0.00 -0.20 11 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.01 0.01 0.00 12 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 14 6 -0.03 0.01 -0.03 0.04 -0.01 0.04 0.00 0.00 -0.01 15 6 0.03 0.01 0.03 -0.04 -0.01 -0.04 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 17 1 -0.08 -0.02 -0.03 0.07 0.04 0.06 -0.03 0.04 0.03 18 1 0.08 -0.02 0.03 -0.07 0.04 -0.06 -0.03 -0.04 0.03 19 1 -0.05 -0.03 -0.05 0.07 0.05 0.06 -0.01 0.01 0.01 20 1 0.05 -0.03 0.05 -0.07 0.05 -0.06 -0.01 -0.01 0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 -0.41 0.00 0.09 0.00 0.23 31 32 33 A A A Frequencies -- 1004.3758 1019.0563 1029.2145 Red. masses -- 1.4692 1.2989 1.2851 Frc consts -- 0.8732 0.7948 0.8021 IR Inten -- 14.0528 0.9803 1.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.02 -0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 1 -0.31 0.00 -0.10 0.00 0.23 0.00 0.00 0.05 0.00 6 1 0.38 -0.01 -0.18 -0.02 -0.03 0.09 0.00 -0.01 0.02 7 1 -0.11 -0.10 0.00 0.09 -0.01 -0.05 0.02 0.00 -0.01 8 1 -0.11 0.10 0.00 -0.09 -0.01 0.05 -0.02 0.00 0.01 9 1 0.38 0.01 -0.18 0.02 -0.03 -0.09 0.00 -0.01 -0.02 10 6 0.07 0.00 -0.08 0.00 0.03 0.00 0.00 0.01 0.00 11 6 -0.04 -0.02 0.02 -0.02 -0.01 0.07 0.00 0.00 0.02 12 6 -0.04 0.02 0.02 0.02 -0.01 -0.07 0.00 0.00 -0.02 13 6 -0.01 0.00 -0.05 -0.02 0.01 -0.01 -0.01 0.00 0.00 14 6 0.01 -0.01 0.03 0.02 -0.02 0.06 0.09 -0.01 -0.06 15 6 0.01 0.01 0.03 -0.02 -0.02 -0.06 -0.09 -0.01 0.06 16 6 -0.01 0.00 -0.05 0.02 0.01 0.01 0.01 0.00 0.00 17 1 0.21 -0.25 -0.23 0.57 -0.09 -0.23 0.13 -0.02 -0.05 18 1 0.21 0.25 -0.23 -0.57 -0.09 0.23 -0.13 -0.02 0.05 19 1 0.02 -0.09 -0.04 0.20 0.06 -0.03 -0.49 0.00 0.48 20 1 0.02 0.09 -0.04 -0.20 0.06 0.03 0.49 0.00 -0.48 21 8 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 0.00 22 8 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.01 0.00 23 1 0.16 0.00 0.30 0.00 -0.12 0.00 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1083.9626 1098.8686 1109.1633 Red. masses -- 1.5267 1.1948 1.1882 Frc consts -- 1.0569 0.8501 0.8613 IR Inten -- 22.2811 0.4479 20.1107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.04 0.04 0.05 -0.02 -0.01 -0.03 2 6 0.02 -0.01 0.04 -0.02 -0.03 -0.03 0.02 0.03 0.05 3 6 0.02 0.01 0.04 0.02 -0.03 0.03 0.02 -0.03 0.05 4 6 -0.05 0.03 -0.01 -0.04 0.04 -0.05 -0.02 0.01 -0.03 5 1 -0.10 0.00 -0.04 0.00 -0.01 0.00 -0.05 0.00 -0.04 6 1 0.12 0.01 -0.24 0.15 -0.08 0.49 -0.11 0.08 -0.33 7 1 -0.02 0.05 0.10 -0.05 -0.31 -0.24 0.06 0.44 0.35 8 1 -0.02 -0.05 0.10 0.05 -0.31 0.24 0.06 -0.44 0.35 9 1 0.12 -0.01 -0.24 -0.15 -0.08 -0.49 -0.11 -0.08 -0.33 10 6 0.02 0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.03 11 6 -0.04 0.06 -0.03 0.00 0.00 0.00 0.03 -0.01 0.01 12 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 0.03 0.01 0.01 13 6 0.07 0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.02 14 6 -0.04 0.03 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 16 6 0.07 -0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.02 17 1 0.17 0.44 0.11 -0.06 0.01 0.03 -0.10 -0.06 0.03 18 1 0.17 -0.44 0.11 0.06 0.01 -0.03 -0.10 0.06 0.03 19 1 0.11 0.35 0.10 -0.01 -0.01 -0.01 -0.06 -0.16 -0.05 20 1 0.11 -0.35 0.10 0.01 -0.01 0.01 -0.06 0.16 -0.05 21 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.05 0.00 0.09 0.00 0.36 0.00 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 1129.2619 1145.3849 1165.5095 Red. masses -- 2.3336 1.1509 1.1257 Frc consts -- 1.7533 0.8896 0.9010 IR Inten -- 4.1534 1.6962 12.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.06 0.05 -0.01 -0.05 0.01 0.00 -0.01 2 6 -0.03 0.14 -0.12 -0.01 0.00 0.00 0.00 -0.01 0.01 3 6 -0.03 -0.14 -0.12 0.01 0.00 0.00 0.00 0.01 0.01 4 6 -0.02 -0.13 0.06 -0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 0.07 0.00 0.06 0.00 -0.47 0.00 0.00 0.00 -0.01 6 1 0.27 0.05 0.30 -0.17 0.03 -0.09 -0.08 0.02 -0.04 7 1 -0.01 0.48 0.10 -0.01 0.11 0.08 0.02 0.05 0.05 8 1 -0.01 -0.48 0.10 0.01 0.11 -0.08 0.02 -0.05 0.05 9 1 0.27 -0.05 0.30 0.17 0.03 0.09 -0.08 -0.02 -0.04 10 6 0.05 0.00 0.05 0.00 -0.04 0.00 -0.01 0.00 -0.01 11 6 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 -0.05 -0.02 12 6 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.01 0.05 -0.02 13 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 17 1 0.10 0.04 -0.03 0.13 -0.04 -0.07 -0.18 -0.37 -0.13 18 1 0.10 -0.04 -0.03 -0.13 -0.04 0.07 -0.18 0.37 -0.13 19 1 0.04 0.11 0.04 -0.01 -0.01 -0.01 0.18 0.47 0.21 20 1 0.04 -0.11 0.04 0.01 -0.01 0.01 0.18 -0.47 0.21 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 1 0.07 0.00 0.10 0.00 0.78 0.00 -0.02 0.00 -0.04 40 41 42 A A A Frequencies -- 1247.3940 1298.0251 1322.3205 Red. masses -- 1.9779 1.6852 1.5948 Frc consts -- 1.8132 1.6729 1.6430 IR Inten -- 0.0093 3.0656 1.5454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.06 0.00 0.06 -0.08 0.10 2 6 0.00 0.00 0.01 0.02 0.01 0.06 0.00 0.07 -0.01 3 6 0.00 0.00 -0.01 -0.02 0.01 -0.06 0.00 0.07 0.01 4 6 0.01 0.01 0.00 0.01 0.06 0.00 -0.06 -0.08 -0.10 5 1 0.00 0.07 0.00 0.00 0.82 0.00 0.00 -0.04 0.00 6 1 0.01 0.01 -0.01 -0.11 0.11 -0.13 -0.17 0.09 -0.44 7 1 0.01 -0.01 -0.01 -0.01 -0.15 -0.05 -0.07 -0.37 -0.32 8 1 -0.01 -0.01 0.01 0.01 -0.15 0.05 0.07 -0.37 0.32 9 1 -0.01 0.01 0.01 0.11 0.11 0.13 0.17 0.09 0.44 10 6 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 11 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.12 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.30 0.37 0.17 -0.02 -0.03 -0.01 0.00 0.03 0.02 18 1 -0.30 0.37 -0.17 0.02 -0.03 0.01 0.00 0.03 -0.02 19 1 -0.18 -0.35 -0.21 0.01 0.02 0.01 0.00 0.00 0.00 20 1 0.18 -0.35 0.21 -0.01 0.02 -0.01 0.00 0.00 0.00 21 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1324.8421 1392.0348 1392.7684 Red. masses -- 2.8409 1.5528 3.2430 Frc consts -- 2.9379 1.7728 3.7064 IR Inten -- 161.0590 1.0170 22.0399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.03 0.19 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.11 -0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.11 -0.12 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.03 0.19 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 6 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.32 0.25 -0.36 7 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 8 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 9 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.32 -0.25 -0.36 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 11 6 -0.06 -0.02 -0.06 -0.06 -0.06 -0.07 -0.05 -0.10 0.00 12 6 -0.06 0.02 -0.06 0.06 -0.06 0.07 -0.05 0.10 0.00 13 6 0.17 0.01 0.19 -0.01 -0.01 0.00 0.01 0.00 0.00 14 6 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 0.00 -0.01 0.00 15 6 -0.05 0.01 -0.06 0.05 -0.06 0.06 0.00 0.01 0.00 16 6 0.17 -0.01 0.19 0.01 -0.01 0.00 0.01 0.00 0.00 17 1 -0.22 -0.34 -0.20 0.17 0.45 0.15 0.24 0.16 0.05 18 1 -0.22 0.34 -0.20 -0.17 0.45 -0.15 0.24 -0.16 0.05 19 1 -0.19 -0.35 -0.23 0.14 0.42 0.16 0.00 -0.02 -0.01 20 1 -0.19 0.35 -0.23 -0.14 0.42 -0.16 0.00 0.02 -0.01 21 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 22 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.08 46 47 48 A A A Frequencies -- 1410.5609 1464.8607 1496.8666 Red. masses -- 2.4361 3.0804 1.4498 Frc consts -- 2.8559 3.8945 1.9139 IR Inten -- 0.6684 13.5883 4.4915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.04 -0.04 0.12 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 -0.01 0.13 -0.04 0.00 -0.08 -0.02 3 6 0.00 0.00 0.00 -0.01 -0.13 -0.04 0.00 0.08 -0.02 4 6 0.01 0.00 -0.01 0.04 0.04 0.12 -0.01 -0.02 0.00 5 1 0.00 -0.01 0.00 -0.22 0.00 -0.05 0.67 0.00 0.01 6 1 0.02 0.00 -0.01 -0.12 0.12 -0.38 0.02 -0.01 0.07 7 1 0.00 -0.01 -0.01 -0.08 -0.15 -0.25 0.03 0.07 0.10 8 1 0.00 -0.01 0.01 -0.08 0.15 -0.25 0.03 -0.07 0.10 9 1 -0.02 0.00 0.01 -0.12 -0.12 -0.38 0.02 0.01 0.07 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.00 -0.05 11 6 0.09 0.06 0.10 0.05 0.23 0.01 0.01 0.09 0.01 12 6 -0.09 0.06 -0.10 0.05 -0.23 0.01 0.01 -0.09 0.01 13 6 0.09 0.01 0.09 -0.01 -0.01 -0.01 0.00 -0.01 0.00 14 6 -0.10 -0.07 -0.11 0.01 0.03 0.00 0.00 0.01 0.00 15 6 0.10 -0.07 0.11 0.01 -0.03 0.00 0.00 -0.01 0.00 16 6 -0.09 0.01 -0.09 -0.01 0.01 -0.01 0.00 0.01 0.00 17 1 -0.07 -0.39 -0.11 -0.20 -0.19 -0.16 -0.08 -0.08 -0.06 18 1 0.07 -0.39 0.11 -0.20 0.19 -0.16 -0.08 0.08 -0.06 19 1 0.11 0.48 0.15 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.11 0.48 -0.15 0.00 -0.02 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.02 0.00 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 23 1 0.00 -0.06 0.00 -0.06 0.00 -0.16 0.15 0.00 0.64 49 50 51 A A A Frequencies -- 1509.1539 1509.4965 1670.4445 Red. masses -- 2.1712 3.2096 7.8295 Frc consts -- 2.9135 4.3088 12.8720 IR Inten -- 0.5885 15.2214 22.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 0.06 0.04 0.18 0.00 0.00 0.00 2 6 0.01 0.18 0.03 -0.06 -0.09 -0.22 0.00 0.00 0.00 3 6 0.01 -0.18 0.03 0.06 -0.09 0.22 0.00 0.00 0.00 4 6 0.00 0.06 0.01 -0.06 0.04 -0.18 0.00 0.00 0.00 5 1 0.58 0.00 0.00 0.00 0.31 0.00 0.00 0.00 0.00 6 1 -0.07 0.00 -0.20 -0.09 0.17 -0.16 -0.01 0.00 0.00 7 1 -0.06 -0.18 -0.23 0.03 0.50 0.17 0.00 0.00 0.00 8 1 -0.06 0.18 -0.23 -0.03 0.50 -0.17 0.00 0.00 0.00 9 1 -0.07 0.00 -0.20 0.09 0.17 0.16 -0.01 0.00 0.00 10 6 -0.06 0.00 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 11 6 -0.01 -0.11 -0.01 0.01 0.00 0.00 0.00 -0.03 0.00 12 6 -0.01 0.11 -0.01 -0.01 0.00 0.00 0.00 0.03 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.53 0.05 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.53 0.05 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 17 1 0.05 0.06 0.08 -0.04 0.00 0.02 0.03 0.02 0.02 18 1 0.05 -0.06 0.08 0.04 0.00 -0.02 0.03 -0.02 0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 -0.33 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 -0.33 21 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.12 -0.02 22 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.12 -0.02 23 1 0.10 0.00 0.50 0.00 0.08 0.00 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1748.8733 1751.0024 3019.5807 Red. masses -- 10.7545 9.9662 1.0717 Frc consts -- 19.3801 18.0034 5.7573 IR Inten -- 397.0299 82.2258 15.9882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.02 0.00 0.00 0.03 0.00 -0.16 6 1 -0.03 0.00 0.01 -0.03 0.01 0.00 0.00 0.01 0.01 7 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.03 0.00 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 11 6 -0.01 -0.06 -0.01 0.02 0.08 0.01 0.00 0.00 0.00 12 6 0.01 -0.06 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 13 6 -0.07 0.52 0.04 -0.07 0.49 0.04 0.00 0.00 0.00 14 6 0.00 -0.05 0.00 -0.01 -0.16 -0.02 0.00 0.00 0.00 15 6 0.00 -0.05 0.00 -0.01 0.16 -0.02 0.00 0.00 0.00 16 6 0.07 0.52 -0.04 -0.07 -0.49 0.04 0.00 0.00 0.00 17 1 0.10 0.18 0.08 -0.11 -0.18 -0.07 0.00 0.00 0.00 18 1 -0.10 0.18 -0.08 -0.11 0.18 -0.07 0.00 0.00 0.00 19 1 0.08 0.18 0.10 0.11 0.19 0.16 0.00 0.00 0.00 20 1 -0.08 0.18 -0.10 0.11 -0.19 0.16 0.00 0.00 0.00 21 8 0.04 -0.33 -0.03 0.04 -0.30 -0.03 0.00 0.00 0.00 22 8 -0.04 -0.33 0.03 0.04 0.30 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.02 -0.95 0.00 0.26 55 56 57 A A A Frequencies -- 3142.1003 3190.4758 3190.8615 Red. masses -- 1.0908 1.0869 1.0876 Frc consts -- 6.3448 6.5184 6.5242 IR Inten -- 14.1573 5.6314 0.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 10 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.03 -0.04 12 6 0.00 0.00 0.00 0.01 0.01 0.02 0.02 0.03 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.03 -0.03 0.02 -0.02 0.02 15 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.02 -0.02 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 -0.03 0.12 -0.17 0.27 0.21 -0.30 0.49 18 1 -0.01 -0.02 -0.03 -0.12 -0.17 -0.27 -0.21 -0.30 -0.49 19 1 0.00 0.00 0.00 0.35 -0.33 0.39 -0.19 0.18 -0.21 20 1 0.00 0.00 0.00 -0.35 -0.33 -0.39 0.19 0.18 0.21 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3204.3306 3209.4943 3221.5994 Red. masses -- 1.0928 1.0978 1.0866 Frc consts -- 6.6112 6.6627 6.6447 IR Inten -- 7.5649 7.7316 0.0177 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 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 0.39 0.10 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 0.44 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 -0.44 9 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 0.39 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.23 -0.34 0.54 -0.07 0.09 -0.15 -0.01 0.01 -0.02 18 1 0.23 0.34 0.54 -0.07 -0.09 -0.15 0.01 0.01 0.02 19 1 0.11 -0.10 0.12 0.39 -0.36 0.42 0.00 0.00 0.00 20 1 0.11 0.10 0.12 0.39 0.36 0.42 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3229.4352 3237.7133 3247.6262 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7067 6.7657 6.8590 IR Inten -- 3.8143 6.6519 3.2224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.03 0.01 2 6 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.02 0.03 -0.04 3 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 4 6 -0.01 0.05 -0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 5 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 6 1 0.09 0.58 0.14 0.08 0.55 0.14 -0.05 -0.35 -0.09 7 1 0.11 -0.21 0.27 -0.12 0.23 -0.31 0.18 -0.35 0.46 8 1 0.11 0.21 0.27 0.12 0.23 0.31 0.18 0.35 0.46 9 1 0.09 -0.58 0.14 -0.08 0.55 -0.14 -0.05 0.35 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.04 -0.01 0.01 -0.02 0.00 0.01 -0.01 18 1 0.01 0.02 0.04 0.01 0.01 0.02 0.00 -0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.234241825.620682710.81169 X 0.99941 0.00000 0.03443 Y 0.00000 1.00000 0.00000 Z -0.03443 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05015 0.04744 0.03195 Rotational constants (GHZ): 1.04487 0.98856 0.66576 1 imaginary frequencies ignored. Zero-point vibrational energy 475730.3 (Joules/Mol) 113.70227 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.75 146.46 181.10 193.81 269.24 (Kelvin) 392.38 408.81 580.65 629.20 656.22 680.52 689.20 819.67 843.22 906.84 1096.00 1116.97 1118.06 1140.73 1163.31 1163.64 1222.61 1230.24 1273.41 1317.07 1340.48 1392.89 1410.82 1416.16 1445.07 1466.19 1480.81 1559.58 1581.02 1595.84 1624.75 1647.95 1676.91 1794.72 1867.57 1902.52 1906.15 2002.83 2003.88 2029.48 2107.61 2153.65 2171.33 2171.83 2403.39 2516.24 2519.30 4344.50 4520.78 4590.38 4590.93 4610.31 4617.74 4635.16 4646.43 4658.34 4672.60 Zero-point correction= 0.181196 (Hartree/Particle) Thermal correction to Energy= 0.191410 Thermal correction to Enthalpy= 0.192354 Thermal correction to Gibbs Free Energy= 0.145341 Sum of electronic and zero-point Energies= -575.347989 Sum of electronic and thermal Energies= -575.337776 Sum of electronic and thermal Enthalpies= -575.336832 Sum of electronic and thermal Free Energies= -575.383845 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.111 40.742 98.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.526 Vibrational 118.334 34.781 27.052 Vibration 1 0.600 1.961 3.830 Vibration 2 0.604 1.948 3.420 Vibration 3 0.611 1.927 3.008 Vibration 4 0.613 1.919 2.878 Vibration 5 0.632 1.857 2.256 Vibration 6 0.676 1.724 1.579 Vibration 7 0.683 1.703 1.509 Vibration 8 0.769 1.462 0.950 Vibration 9 0.798 1.389 0.835 Vibration 10 0.814 1.347 0.778 Vibration 11 0.830 1.310 0.729 Vibration 12 0.835 1.297 0.713 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.474 Q Log10(Q) Ln(Q) Total Bot 0.140621D-66 -66.851951 -153.932306 Total V=0 0.310663D+17 16.492289 37.974899 Vib (Bot) 0.148846D-80 -80.827262 -186.111649 Vib (Bot) 1 0.249428D+01 0.396945 0.913999 Vib (Bot) 2 0.201545D+01 0.304373 0.700844 Vib (Bot) 3 0.162130D+01 0.209865 0.483231 Vib (Bot) 4 0.151163D+01 0.179447 0.413191 Vib (Bot) 5 0.107064D+01 0.029642 0.068253 Vib (Bot) 6 0.707662D+00 -0.150174 -0.345789 Vib (Bot) 7 0.675160D+00 -0.170594 -0.392806 Vib (Bot) 8 0.440488D+00 -0.356066 -0.819872 Vib (Bot) 9 0.396139D+00 -0.402152 -0.925990 Vib (Bot) 10 0.374124D+00 -0.426985 -0.983169 Vib (Bot) 11 0.355720D+00 -0.448892 -1.033612 Vib (Bot) 12 0.349436D+00 -0.456633 -1.051435 Vib (Bot) 13 0.270229D+00 -0.568267 -1.308484 Vib (Bot) 14 0.258426D+00 -0.587664 -1.353146 Vib (V=0) 0.328835D+03 2.516978 5.795556 Vib (V=0) 1 0.304390D+01 0.483430 1.113139 Vib (V=0) 2 0.257655D+01 0.411038 0.946450 Vib (V=0) 3 0.219665D+01 0.341761 0.786934 Vib (V=0) 4 0.209218D+01 0.320599 0.738207 Vib (V=0) 5 0.168164D+01 0.225732 0.519767 Vib (V=0) 6 0.136648D+01 0.135603 0.312237 Vib (V=0) 7 0.134014D+01 0.127151 0.292776 Vib (V=0) 8 0.116636D+01 0.066831 0.153884 Vib (V=0) 9 0.113791D+01 0.056107 0.129191 Vib (V=0) 10 0.112447D+01 0.050950 0.117316 Vib (V=0) 11 0.111363D+01 0.046739 0.107621 Vib (V=0) 12 0.111000D+01 0.045325 0.104364 Vib (V=0) 13 0.106835D+01 0.028714 0.066117 Vib (V=0) 14 0.106284D+01 0.026466 0.060941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104659D+07 6.019777 13.861049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002611 -0.000005749 -0.000018513 2 6 -0.000000234 -0.000004249 -0.000008283 3 6 -0.000000338 0.000004193 -0.000008485 4 6 0.000002659 0.000005879 -0.000018302 5 1 -0.000006959 0.000000006 -0.000009039 6 1 -0.000000567 0.000000755 -0.000002711 7 1 0.000007259 0.000000236 -0.000002191 8 1 0.000007246 -0.000000242 -0.000002188 9 1 -0.000000620 -0.000000765 -0.000002770 10 6 0.000001051 -0.000000023 -0.000006708 11 6 -0.000001046 -0.000010757 0.000009745 12 6 -0.000000906 0.000010723 0.000009789 13 6 -0.000002513 -0.000000696 0.000007180 14 6 0.000004576 0.000001465 0.000009942 15 6 0.000004570 -0.000001464 0.000009954 16 6 -0.000002390 0.000000681 0.000007148 17 1 -0.000007866 0.000000247 0.000000280 18 1 -0.000007965 -0.000000262 0.000000198 19 1 0.000004504 -0.000000391 0.000011906 20 1 0.000004495 0.000000400 0.000011903 21 8 -0.000003216 -0.000000536 0.000006665 22 8 -0.000003238 0.000000558 0.000006663 23 1 -0.000001113 -0.000000010 -0.000012181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018513 RMS 0.000006297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010056 RMS 0.000002498 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02342 0.00354 0.00500 0.00611 0.00843 Eigenvalues --- 0.01241 0.01265 0.01437 0.01551 0.01666 Eigenvalues --- 0.01990 0.02145 0.02218 0.02524 0.02611 Eigenvalues --- 0.03085 0.03441 0.03576 0.03626 0.03929 Eigenvalues --- 0.04252 0.04298 0.04956 0.05155 0.05426 Eigenvalues --- 0.06056 0.07193 0.07561 0.07950 0.08950 Eigenvalues --- 0.10264 0.10320 0.10981 0.11917 0.13572 Eigenvalues --- 0.15582 0.15952 0.17636 0.20748 0.21708 Eigenvalues --- 0.22971 0.25043 0.25742 0.28571 0.30712 Eigenvalues --- 0.31453 0.31681 0.32547 0.33905 0.34967 Eigenvalues --- 0.36035 0.36076 0.36216 0.36239 0.36775 Eigenvalues --- 0.36780 0.36832 0.37114 0.39352 0.43239 Eigenvalues --- 0.55750 0.81330 0.81395 Eigenvectors required to have negative eigenvalues: R11 R4 D60 D58 D7 1 -0.56956 -0.56956 -0.14752 0.14752 0.14639 D35 D67 D73 D37 D9 1 -0.14639 0.11644 -0.11644 -0.10933 0.10933 Angle between quadratic step and forces= 68.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009529 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65607 0.00000 0.00000 -0.00003 -0.00003 2.65604 R2 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R3 2.85782 0.00000 0.00000 -0.00002 -0.00002 2.85780 R4 4.16666 -0.00001 0.00000 0.00018 0.00018 4.16684 R5 2.64451 -0.00001 0.00000 0.00001 0.00001 2.64452 R6 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R7 2.65607 0.00000 0.00000 -0.00003 -0.00003 2.65604 R8 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R9 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R10 2.85782 0.00000 0.00000 -0.00002 -0.00002 2.85780 R11 4.16666 -0.00001 0.00000 0.00018 0.00018 4.16684 R12 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R13 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 R14 2.66449 0.00001 0.00000 -0.00002 -0.00002 2.66448 R15 2.79738 0.00000 0.00000 0.00000 0.00000 2.79738 R16 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R17 2.79738 0.00000 0.00000 0.00000 0.00000 2.79738 R18 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R19 2.81277 0.00000 0.00000 -0.00001 -0.00001 2.81276 R20 2.31920 0.00000 0.00000 0.00000 0.00000 2.31920 R21 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R22 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R23 2.81277 0.00000 0.00000 -0.00001 -0.00001 2.81276 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.31920 0.00000 0.00000 0.00000 0.00000 2.31920 A1 2.16623 0.00000 0.00000 -0.00002 -0.00002 2.16621 A2 1.85841 0.00000 0.00000 0.00003 0.00003 1.85844 A3 1.77606 -0.00001 0.00000 -0.00015 -0.00015 1.77590 A4 2.15968 0.00000 0.00000 0.00003 0.00003 2.15971 A5 1.77783 0.00000 0.00000 0.00003 0.00003 1.77786 A6 1.55546 0.00001 0.00000 0.00003 0.00003 1.55549 A7 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A8 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 A9 2.19024 0.00000 0.00000 0.00000 0.00000 2.19023 A10 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A11 2.19023 0.00000 0.00000 0.00000 0.00000 2.19023 A12 2.18473 0.00000 0.00000 0.00000 0.00000 2.18473 A13 2.16623 0.00000 0.00000 -0.00002 -0.00002 2.16621 A14 1.85841 0.00000 0.00000 0.00003 0.00003 1.85844 A15 1.77606 -0.00001 0.00000 -0.00015 -0.00015 1.77590 A16 2.15968 0.00000 0.00000 0.00003 0.00003 2.15971 A17 1.77783 0.00000 0.00000 0.00003 0.00003 1.77786 A18 1.55546 0.00001 0.00000 0.00003 0.00003 1.55549 A19 1.73707 0.00000 0.00000 0.00002 0.00002 1.73709 A20 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 A21 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89036 A22 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 A23 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89036 A24 1.88292 0.00000 0.00000 0.00000 0.00000 1.88292 A25 1.77608 0.00000 0.00000 -0.00001 -0.00001 1.77608 A26 1.73636 0.00000 0.00000 -0.00003 -0.00003 1.73633 A27 1.59874 0.00000 0.00000 -0.00004 -0.00004 1.59870 A28 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A29 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A30 1.99029 0.00000 0.00000 0.00002 0.00002 1.99031 A31 1.77608 0.00000 0.00000 -0.00001 -0.00001 1.77608 A32 1.73636 0.00000 0.00000 -0.00003 -0.00003 1.73633 A33 1.59874 0.00000 0.00000 -0.00004 -0.00004 1.59870 A34 2.10670 0.00000 0.00000 0.00000 0.00000 2.10670 A35 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A36 1.99029 0.00000 0.00000 0.00002 0.00002 1.99031 A37 2.03339 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.14284 0.00000 0.00000 0.00001 0.00001 2.14285 A39 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 A40 2.12902 0.00000 0.00000 0.00000 0.00000 2.12901 A41 2.01873 0.00000 0.00000 0.00000 0.00000 2.01873 A42 2.13409 0.00000 0.00000 0.00000 0.00000 2.13408 A43 2.12902 0.00000 0.00000 0.00000 0.00000 2.12901 A44 2.13409 0.00000 0.00000 0.00000 0.00000 2.13408 A45 2.01873 0.00000 0.00000 0.00000 0.00000 2.01873 A46 2.03339 0.00000 0.00000 0.00000 0.00000 2.03338 A47 2.14284 0.00000 0.00000 0.00001 0.00001 2.14285 A48 2.10693 0.00000 0.00000 0.00000 0.00000 2.10693 D1 -3.03143 0.00000 0.00000 -0.00003 -0.00003 -3.03145 D2 0.23942 0.00000 0.00000 -0.00001 -0.00001 0.23941 D3 -0.34079 0.00000 0.00000 0.00008 0.00008 -0.34072 D4 2.93005 0.00000 0.00000 0.00009 0.00009 2.93014 D5 1.27527 0.00000 0.00000 0.00007 0.00007 1.27534 D6 -1.73707 0.00000 0.00000 0.00009 0.00009 -1.73699 D7 0.51163 0.00000 0.00000 -0.00012 -0.00012 0.51152 D8 2.70132 0.00000 0.00000 -0.00010 -0.00010 2.70122 D9 -1.46097 0.00000 0.00000 -0.00011 -0.00011 -1.46108 D10 -3.07879 0.00000 0.00000 -0.00003 -0.00003 -3.07882 D11 -0.88910 0.00000 0.00000 -0.00001 -0.00001 -0.88911 D12 1.23179 0.00000 0.00000 -0.00002 -0.00002 1.23177 D13 -1.26873 0.00001 0.00000 0.00003 0.00003 -1.26870 D14 0.92096 0.00000 0.00000 0.00005 0.00005 0.92100 D15 3.04185 0.00001 0.00000 0.00004 0.00004 3.04189 D16 -1.18000 0.00000 0.00000 -0.00005 -0.00005 -1.18005 D17 0.98953 0.00000 0.00000 -0.00006 -0.00006 0.98947 D18 2.99132 0.00000 0.00000 -0.00005 -0.00005 2.99127 D19 2.85196 0.00000 0.00000 0.00003 0.00003 2.85199 D20 -1.26170 0.00000 0.00000 0.00002 0.00002 -1.26168 D21 0.74010 0.00000 0.00000 0.00003 0.00003 0.74012 D22 0.68146 0.00000 0.00000 -0.00002 -0.00002 0.68144 D23 2.85099 0.00000 0.00000 -0.00003 -0.00003 2.85096 D24 -1.43040 0.00000 0.00000 -0.00002 -0.00002 -1.43042 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01184 0.00000 0.00000 0.00002 0.00002 -3.01182 D27 3.01183 0.00000 0.00000 -0.00002 -0.00002 3.01182 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03143 0.00000 0.00000 0.00003 0.00003 3.03145 D30 0.34079 0.00000 0.00000 -0.00008 -0.00008 0.34072 D31 -1.27527 0.00000 0.00000 -0.00007 -0.00007 -1.27534 D32 -0.23942 0.00000 0.00000 0.00001 0.00001 -0.23941 D33 -2.93005 0.00000 0.00000 -0.00010 -0.00010 -2.93014 D34 1.73708 0.00000 0.00000 -0.00009 -0.00009 1.73699 D35 -0.51164 0.00000 0.00000 0.00012 0.00012 -0.51152 D36 -2.70132 0.00000 0.00000 0.00010 0.00010 -2.70122 D37 1.46097 0.00000 0.00000 0.00011 0.00011 1.46108 D38 3.07879 0.00000 0.00000 0.00003 0.00003 3.07882 D39 0.88910 0.00000 0.00000 0.00001 0.00001 0.88911 D40 -1.23179 0.00000 0.00000 0.00002 0.00002 -1.23177 D41 1.26873 -0.00001 0.00000 -0.00003 -0.00003 1.26870 D42 -0.92096 0.00000 0.00000 -0.00005 -0.00005 -0.92100 D43 -3.04185 -0.00001 0.00000 -0.00004 -0.00004 -3.04189 D44 1.18000 0.00000 0.00000 0.00005 0.00005 1.18005 D45 -0.98953 0.00000 0.00000 0.00006 0.00006 -0.98947 D46 -2.99132 0.00000 0.00000 0.00005 0.00005 -2.99127 D47 -2.85196 0.00000 0.00000 -0.00003 -0.00003 -2.85199 D48 1.26170 0.00000 0.00000 -0.00002 -0.00002 1.26168 D49 -0.74010 0.00000 0.00000 -0.00003 -0.00003 -0.74012 D50 -0.68146 0.00000 0.00000 0.00002 0.00002 -0.68144 D51 -2.85099 0.00000 0.00000 0.00003 0.00003 -2.85096 D52 1.43040 0.00000 0.00000 0.00002 0.00002 1.43042 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.89594 0.00000 0.00000 0.00004 0.00004 -1.89590 D55 1.72400 0.00000 0.00000 -0.00005 -0.00005 1.72395 D56 1.89594 0.00000 0.00000 -0.00004 -0.00004 1.89590 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.66324 0.00000 0.00000 -0.00009 -0.00009 -2.66333 D59 -1.72400 0.00000 0.00000 0.00005 0.00005 -1.72395 D60 2.66324 0.00000 0.00000 0.00009 0.00009 2.66333 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.74128 0.00000 0.00000 -0.00005 -0.00005 1.74122 D63 -1.40809 0.00000 0.00000 -0.00006 -0.00006 -1.40815 D64 -0.17602 0.00000 0.00000 -0.00002 -0.00002 -0.17604 D65 2.95781 0.00000 0.00000 -0.00003 -0.00003 2.95777 D66 -2.86538 0.00000 0.00000 -0.00011 -0.00011 -2.86548 D67 0.26845 0.00000 0.00000 -0.00012 -0.00012 0.26833 D68 -1.74128 0.00000 0.00000 0.00005 0.00005 -1.74122 D69 1.40809 0.00000 0.00000 0.00006 0.00006 1.40815 D70 0.17602 0.00000 0.00000 0.00002 0.00002 0.17604 D71 -2.95781 0.00000 0.00000 0.00003 0.00003 -2.95777 D72 2.86538 0.00000 0.00000 0.00011 0.00011 2.86548 D73 -0.26844 0.00000 0.00000 0.00011 0.00011 -0.26833 D74 -0.17845 0.00000 0.00000 -0.00002 -0.00002 -0.17847 D75 3.01785 0.00000 0.00000 0.00000 0.00000 3.01786 D76 2.95554 0.00000 0.00000 -0.00003 -0.00003 2.95551 D77 -0.13134 0.00000 0.00000 -0.00001 -0.00001 -0.13134 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.08326 0.00000 0.00000 0.00003 0.00003 -3.08324 D80 3.08326 0.00000 0.00000 -0.00003 -0.00003 3.08324 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.17845 0.00000 0.00000 0.00002 0.00002 0.17847 D83 -2.95554 0.00000 0.00000 0.00003 0.00003 -2.95551 D84 -3.01785 0.00000 0.00000 0.00000 0.00000 -3.01786 D85 0.13134 0.00000 0.00000 0.00001 0.00001 0.13134 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-3.579208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4055 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5123 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2049 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4055 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5123 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2049 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(10,23) 1.1026 -DE/DX = 0.0 ! ! R14 R(11,12) 1.41 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4803 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0862 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4885 -DE/DX = 0.0 ! ! R20 R(13,21) 1.2273 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3449 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0873 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R24 R(15,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(16,22) 1.2273 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.116 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.4791 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.7606 -DE/DX = 0.0 ! ! A4 A(6,1,10) 123.7404 -DE/DX = 0.0 ! ! A5 A(6,1,12) 101.8623 -DE/DX = 0.0 ! ! A6 A(10,1,12) 89.1212 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8776 -DE/DX = 0.0 ! ! A8 A(1,2,7) 125.1759 -DE/DX = 0.0 ! ! A9 A(3,2,7) 125.4912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.8776 -DE/DX = 0.0 ! ! A11 A(2,3,8) 125.4912 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.1759 -DE/DX = 0.0 ! ! A13 A(3,4,9) 124.1159 -DE/DX = 0.0 ! ! A14 A(3,4,10) 106.4791 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.7606 -DE/DX = 0.0 ! ! A16 A(9,4,10) 123.7404 -DE/DX = 0.0 ! ! A17 A(9,4,11) 101.8624 -DE/DX = 0.0 ! ! A18 A(10,4,11) 89.1212 -DE/DX = 0.0 ! ! A19 A(1,10,4) 99.5269 -DE/DX = 0.0 ! ! A20 A(1,10,5) 116.1457 -DE/DX = 0.0 ! ! A21 A(1,10,23) 108.3104 -DE/DX = 0.0 ! ! A22 A(4,10,5) 116.1457 -DE/DX = 0.0 ! ! A23 A(4,10,23) 108.3104 -DE/DX = 0.0 ! ! A24 A(5,10,23) 107.8832 -DE/DX = 0.0 ! ! A25 A(4,11,12) 101.7621 -DE/DX = 0.0 ! ! A26 A(4,11,16) 99.486 -DE/DX = 0.0 ! ! A27 A(4,11,17) 91.6013 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.7052 -DE/DX = 0.0 ! ! A29 A(12,11,17) 119.8902 -DE/DX = 0.0 ! ! A30 A(16,11,17) 114.0354 -DE/DX = 0.0 ! ! A31 A(1,12,11) 101.7621 -DE/DX = 0.0 ! ! A32 A(1,12,13) 99.486 -DE/DX = 0.0 ! ! A33 A(1,12,18) 91.6012 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.7052 -DE/DX = 0.0 ! ! A35 A(11,12,18) 119.8903 -DE/DX = 0.0 ! ! A36 A(13,12,18) 114.0354 -DE/DX = 0.0 ! ! A37 A(12,13,14) 116.5045 -DE/DX = 0.0 ! ! A38 A(12,13,21) 122.7756 -DE/DX = 0.0 ! ! A39 A(14,13,21) 120.7184 -DE/DX = 0.0 ! ! A40 A(13,14,15) 121.9836 -DE/DX = 0.0 ! ! A41 A(13,14,19) 115.6647 -DE/DX = 0.0 ! ! A42 A(15,14,19) 122.2741 -DE/DX = 0.0 ! ! A43 A(14,15,16) 121.9836 -DE/DX = 0.0 ! ! A44 A(14,15,20) 122.2741 -DE/DX = 0.0 ! ! A45 A(16,15,20) 115.6647 -DE/DX = 0.0 ! ! A46 A(11,16,15) 116.5045 -DE/DX = 0.0 ! ! A47 A(11,16,22) 122.7756 -DE/DX = 0.0 ! ! A48 A(15,16,22) 120.7184 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.688 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 13.7175 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -19.526 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 167.8795 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 73.0675 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -99.527 -DE/DX = 0.0 ! ! D7 D(2,1,10,4) 29.3145 -DE/DX = 0.0 ! ! D8 D(2,1,10,5) 154.7744 -DE/DX = 0.0 ! ! D9 D(2,1,10,23) -83.7075 -DE/DX = 0.0 ! ! D10 D(6,1,10,4) -176.4015 -DE/DX = 0.0 ! ! D11 D(6,1,10,5) -50.9416 -DE/DX = 0.0 ! ! D12 D(6,1,10,23) 70.5765 -DE/DX = 0.0 ! ! D13 D(12,1,10,4) -72.693 -DE/DX = 0.0 ! ! D14 D(12,1,10,5) 52.7668 -DE/DX = 0.0 ! ! D15 D(12,1,10,23) 174.2849 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) -67.6091 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 56.6957 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 171.3902 -DE/DX = 0.0 ! ! D19 D(6,1,12,11) 163.4051 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -72.2901 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 42.4044 -DE/DX = 0.0 ! ! D22 D(10,1,12,11) 39.0447 -DE/DX = 0.0 ! ! D23 D(10,1,12,13) 163.3496 -DE/DX = 0.0 ! ! D24 D(10,1,12,18) -81.9559 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) -172.5654 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 172.5654 -DE/DX = 0.0 ! ! D28 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,9) 173.6879 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 19.526 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -73.0674 -DE/DX = 0.0 ! ! D32 D(8,3,4,9) -13.7176 -DE/DX = 0.0 ! ! D33 D(8,3,4,10) -167.8795 -DE/DX = 0.0 ! ! D34 D(8,3,4,11) 99.5271 -DE/DX = 0.0 ! ! D35 D(3,4,10,1) -29.3145 -DE/DX = 0.0 ! ! D36 D(3,4,10,5) -154.7744 -DE/DX = 0.0 ! ! D37 D(3,4,10,23) 83.7075 -DE/DX = 0.0 ! ! D38 D(9,4,10,1) 176.4016 -DE/DX = 0.0 ! ! D39 D(9,4,10,5) 50.9417 -DE/DX = 0.0 ! ! D40 D(9,4,10,23) -70.5764 -DE/DX = 0.0 ! ! D41 D(11,4,10,1) 72.693 -DE/DX = 0.0 ! ! D42 D(11,4,10,5) -52.7669 -DE/DX = 0.0 ! ! D43 D(11,4,10,23) -174.285 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 67.6092 -DE/DX = 0.0 ! ! D45 D(3,4,11,16) -56.6957 -DE/DX = 0.0 ! ! D46 D(3,4,11,17) -171.3902 -DE/DX = 0.0 ! ! D47 D(9,4,11,12) -163.405 -DE/DX = 0.0 ! ! D48 D(9,4,11,16) 72.2902 -DE/DX = 0.0 ! ! D49 D(9,4,11,17) -42.4044 -DE/DX = 0.0 ! ! D50 D(10,4,11,12) -39.0447 -DE/DX = 0.0 ! ! D51 D(10,4,11,16) -163.3495 -DE/DX = 0.0 ! ! D52 D(10,4,11,17) 81.956 -DE/DX = 0.0 ! ! D53 D(4,11,12,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,11,12,13) -108.6296 -DE/DX = 0.0 ! ! D55 D(4,11,12,18) 98.7779 -DE/DX = 0.0 ! ! D56 D(16,11,12,1) 108.6296 -DE/DX = 0.0 ! ! D57 D(16,11,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(16,11,12,18) -152.5925 -DE/DX = 0.0 ! ! D59 D(17,11,12,1) -98.7781 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) 152.5924 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -0.0001 -DE/DX = 0.0 ! ! D62 D(4,11,16,15) 99.7678 -DE/DX = 0.0 ! ! D63 D(4,11,16,22) -80.6773 -DE/DX = 0.0 ! ! D64 D(12,11,16,15) -10.0851 -DE/DX = 0.0 ! ! D65 D(12,11,16,22) 169.4698 -DE/DX = 0.0 ! ! D66 D(17,11,16,15) -164.174 -DE/DX = 0.0 ! ! D67 D(17,11,16,22) 15.3808 -DE/DX = 0.0 ! ! D68 D(1,12,13,14) -99.7678 -DE/DX = 0.0 ! ! D69 D(1,12,13,21) 80.6774 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) 10.0851 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -169.4698 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 164.1741 -DE/DX = 0.0 ! ! D73 D(18,12,13,21) -15.3807 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -10.2246 -DE/DX = 0.0 ! ! D75 D(12,13,14,19) 172.9104 -DE/DX = 0.0 ! ! D76 D(21,13,14,15) 169.3401 -DE/DX = 0.0 ! ! D77 D(21,13,14,19) -7.525 -DE/DX = 0.0 ! ! D78 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D79 D(13,14,15,20) -176.6578 -DE/DX = 0.0 ! ! D80 D(19,14,15,16) 176.6578 -DE/DX = 0.0 ! ! D81 D(19,14,15,20) 0.0 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 10.2246 -DE/DX = 0.0 ! ! D83 D(14,15,16,22) -169.3401 -DE/DX = 0.0 ! ! D84 D(20,15,16,11) -172.9103 -DE/DX = 0.0 ! ! 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