Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4no eigenMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40393 -0.00012 0.32821 C 0.62253 -0.69955 -0.95598 C 0.62248 0.69981 -0.95567 H 3.44955 -0.00014 -0.0041 H 0.2951 -1.41415 -1.68669 H 0.29539 1.41454 -1.68645 H 2.2374 -0.00029 1.41336 O 1.74933 1.16423 -0.24376 O 1.7492 -1.16427 -0.24409 C -0.6005 -0.70439 1.45235 C -0.99094 -1.35676 0.29071 C -0.99024 1.35663 0.29128 C -0.60018 0.70355 1.45269 H -0.1389 -1.25011 2.27 H -0.83678 -2.43015 0.18836 H -0.83578 2.43004 0.18959 H -0.13836 1.24868 2.2706 C -2.08089 0.77167 -0.57402 H -2.01838 1.1577 -1.60824 H -3.05435 1.13733 -0.18204 C -2.08115 -0.77089 -0.5745 H -2.01846 -1.15628 -1.60896 H -3.05484 -1.13648 -0.18305 Add virtual bond connecting atoms C11 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1423 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1418 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4079 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.086 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.0668 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.0665 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7152 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7127 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4966 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7578 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2186 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 107.856 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5746 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 87.8321 calculate D2E/DX2 analytically ! ! A12 A(9,2,11) 101.9277 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7443 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2147 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8681 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.5689 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8634 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9229 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1298 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.13 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.0447 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.8888 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.1467 calculate D2E/DX2 analytically ! ! A24 A(2,11,10) 97.5252 calculate D2E/DX2 analytically ! ! A25 A(2,11,15) 98.1086 calculate D2E/DX2 analytically ! ! A26 A(2,11,21) 95.2379 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.1249 calculate D2E/DX2 analytically ! ! A28 A(10,11,21) 120.0085 calculate D2E/DX2 analytically ! ! A29 A(15,11,21) 115.5099 calculate D2E/DX2 analytically ! ! A30 A(3,12,13) 97.5405 calculate D2E/DX2 analytically ! ! A31 A(3,12,16) 98.1106 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 95.2464 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.1207 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 120.0024 calculate D2E/DX2 analytically ! ! A35 A(16,12,18) 115.5095 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.0428 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 120.1481 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 120.889 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 111.0938 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 107.6431 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8088 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3417 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.4167 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.2084 calculate D2E/DX2 analytically ! ! A45 A(11,21,18) 112.8096 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 111.0926 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 107.6442 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.4162 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2085 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3412 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 124.664 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -108.2119 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 8.7632 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -124.6574 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 108.2204 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -8.7564 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0369 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -146.4224 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) 103.565 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 146.397 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0116 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) -110.001 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,6) -103.5889 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 110.0257 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,12) 0.013 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 5.5285 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 159.2 calculate D2E/DX2 analytically ! ! D18 D(11,2,9,1) -108.3956 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,10) -57.2684 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,15) -179.2861 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,21) 63.9766 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,10) 169.2601 calculate D2E/DX2 analytically ! ! D23 D(5,2,11,15) 47.2425 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,21) -69.4948 calculate D2E/DX2 analytically ! ! D25 D(9,2,11,10) 57.6616 calculate D2E/DX2 analytically ! ! D26 D(9,2,11,15) -64.356 calculate D2E/DX2 analytically ! ! D27 D(9,2,11,21) 178.9067 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -5.5469 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) -159.1775 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) 108.387 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) 57.2459 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,16) 179.2634 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -63.9975 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,13) -169.2814 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,16) -47.2638 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 69.4752 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,13) -57.6823 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,16) 64.3352 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -178.9257 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,2) 65.1006 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) 169.0548 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,21) -35.4226 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,2) -103.9384 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) 0.0157 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,21) 155.5384 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) -0.0044 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,17) -169.1259 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) 169.1191 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,17) -0.0025 calculate D2E/DX2 analytically ! ! D50 D(2,11,21,18) -68.1182 calculate D2E/DX2 analytically ! ! D51 D(2,11,21,22) 56.4805 calculate D2E/DX2 analytically ! ! D52 D(2,11,21,23) 171.3308 calculate D2E/DX2 analytically ! ! D53 D(10,11,21,18) 33.7005 calculate D2E/DX2 analytically ! ! D54 D(10,11,21,22) 158.2992 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,23) -86.8505 calculate D2E/DX2 analytically ! ! D56 D(15,11,21,18) -169.6954 calculate D2E/DX2 analytically ! ! D57 D(15,11,21,22) -45.0967 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,23) 69.7536 calculate D2E/DX2 analytically ! ! D59 D(3,12,13,10) -65.1044 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,17) 103.9329 calculate D2E/DX2 analytically ! ! D61 D(16,12,13,10) -169.0693 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,17) -0.032 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,10) 35.4367 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,17) -155.526 calculate D2E/DX2 analytically ! ! D65 D(3,12,18,19) -56.4859 calculate D2E/DX2 analytically ! ! D66 D(3,12,18,20) -171.3368 calculate D2E/DX2 analytically ! ! D67 D(3,12,18,21) 68.1136 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) -158.3265 calculate D2E/DX2 analytically ! ! D69 D(13,12,18,20) 86.8227 calculate D2E/DX2 analytically ! ! D70 D(13,12,18,21) -33.7269 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,19) 45.0977 calculate D2E/DX2 analytically ! ! D72 D(16,12,18,20) -69.7532 calculate D2E/DX2 analytically ! ! D73 D(16,12,18,21) 169.6972 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,11) 0.0156 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -124.9521 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 119.6675 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,11) 124.9846 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0169 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.3635 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,11) -119.6343 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.398 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0176 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 2.403931 -0.000124 0.328207 2 6 0 0.622526 -0.699546 -0.955975 3 6 0 0.622476 0.699811 -0.955666 4 1 0 3.449546 -0.000136 -0.004100 5 1 0 0.295095 -1.414147 -1.686694 6 1 0 0.295389 1.414539 -1.686450 7 1 0 2.237400 -0.000293 1.413362 8 8 0 1.749329 1.164226 -0.243758 9 8 0 1.749197 -1.164267 -0.244089 10 6 0 -0.600503 -0.704394 1.452353 11 6 0 -0.990937 -1.356761 0.290705 12 6 0 -0.990239 1.356626 0.291275 13 6 0 -0.600178 0.703547 1.452690 14 1 0 -0.138896 -1.250112 2.270001 15 1 0 -0.836784 -2.430147 0.188356 16 1 0 -0.835775 2.430044 0.189586 17 1 0 -0.138364 1.248680 2.270602 18 6 0 -2.080895 0.771671 -0.574018 19 1 0 -2.018385 1.157700 -1.608244 20 1 0 -3.054347 1.137327 -0.182037 21 6 0 -2.081147 -0.770892 -0.574503 22 1 0 -2.018458 -1.156284 -1.608959 23 1 0 -3.054838 -1.136478 -0.183052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304717 0.000000 3 C 2.304739 1.399357 0.000000 4 H 1.097150 3.063867 3.063940 0.000000 5 H 3.241370 1.073227 2.260619 3.844621 0.000000 6 H 3.241306 2.260524 1.073251 3.844517 2.828686 7 H 1.097859 2.951361 2.951342 1.865073 3.921974 8 O 1.453052 2.291415 1.411486 2.074587 3.293155 9 O 1.453075 1.411430 2.291425 2.074604 2.063483 10 C 3.284254 2.701086 3.044015 4.361208 3.340578 11 C 3.656091 2.142290 2.895864 4.652444 2.359508 12 C 3.655479 2.895598 2.141756 4.651853 3.638905 13 C 3.283944 3.043902 2.700940 4.360926 3.891256 14 H 3.434968 3.360031 3.845363 4.428419 3.983804 15 H 4.052999 2.536545 3.637975 4.930985 2.414377 16 H 4.052237 3.637758 2.536100 4.930240 4.424601 17 H 3.434483 3.845171 3.359902 4.427969 4.789439 18 C 4.639326 3.101428 2.731123 5.613045 3.414847 19 H 4.964602 3.293817 2.758563 5.814820 3.460165 20 H 5.598834 4.182401 3.782717 6.605006 4.471328 21 C 4.639493 2.731384 3.101263 5.613198 2.701346 22 H 4.964559 2.758586 3.293389 5.814750 2.329177 23 H 5.599183 3.783031 4.182287 6.605324 3.682403 6 7 8 9 10 6 H 0.000000 7 H 3.921988 0.000000 8 O 2.063482 2.083354 0.000000 9 O 3.293054 2.083344 2.328493 0.000000 10 C 3.891604 2.924204 3.448223 2.934363 0.000000 11 C 3.639214 3.677298 3.761660 2.798463 1.388325 12 C 2.359574 3.676678 2.797948 3.761120 2.397457 13 C 3.340921 2.923831 2.934339 3.447804 1.407941 14 H 4.789830 2.818273 3.964014 3.145300 1.086019 15 H 4.424740 4.105537 4.449070 2.911487 2.152148 16 H 2.414600 4.104701 2.910815 4.448508 3.387423 17 H 3.984208 2.817632 3.145238 3.963442 2.167395 18 C 2.701390 4.815940 3.864426 4.304220 2.911444 19 H 2.329299 5.346284 4.007185 4.631104 3.852926 20 H 3.682504 5.642877 4.804148 5.326840 3.476279 21 C 3.414741 4.816148 4.304256 3.864641 2.510951 22 H 3.459628 5.346313 4.630849 4.007263 3.403885 23 H 4.471232 5.643336 5.327001 4.804503 2.980773 11 12 13 14 15 11 C 0.000000 12 C 2.713387 0.000000 13 C 2.397451 1.388360 0.000000 14 H 2.157536 3.381601 2.167386 0.000000 15 H 1.089218 3.791278 3.387412 2.492544 0.000000 16 H 3.791331 1.089232 2.152145 4.284544 4.860191 17 H 3.381597 2.157563 1.086012 2.498792 4.284543 18 C 2.542829 1.510111 2.510918 3.993421 3.518617 19 H 3.314238 2.169062 3.403951 4.936681 4.182894 20 H 3.271333 2.129004 2.980511 4.495799 4.216829 21 C 1.510094 2.542830 2.911486 3.477527 2.209869 22 H 2.169035 3.314037 3.852815 4.311367 2.499884 23 H 2.129004 3.271563 3.476593 3.812230 2.594472 16 17 18 19 20 16 H 0.000000 17 H 2.492515 0.000000 18 C 2.209890 3.477474 0.000000 19 H 2.499924 4.311404 1.105690 0.000000 20 H 2.594472 3.811928 1.111289 1.762867 0.000000 21 C 3.518633 3.993457 1.542563 2.189070 2.177716 22 H 4.182733 4.936557 2.189066 2.313984 2.893065 23 H 4.217011 4.496134 2.177717 2.892864 2.273805 21 22 23 21 C 0.000000 22 H 1.105693 0.000000 23 H 1.111288 1.762863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403931 -0.000124 0.328207 2 6 0 0.622526 -0.699546 -0.955975 3 6 0 0.622476 0.699811 -0.955666 4 1 0 3.449546 -0.000136 -0.004100 5 1 0 0.295095 -1.414147 -1.686694 6 1 0 0.295389 1.414539 -1.686450 7 1 0 2.237400 -0.000293 1.413362 8 8 0 1.749329 1.164226 -0.243758 9 8 0 1.749197 -1.164267 -0.244089 10 6 0 -0.600503 -0.704394 1.452353 11 6 0 -0.990937 -1.356761 0.290705 12 6 0 -0.990239 1.356626 0.291275 13 6 0 -0.600178 0.703547 1.452690 14 1 0 -0.138896 -1.250112 2.270001 15 1 0 -0.836784 -2.430147 0.188356 16 1 0 -0.835775 2.430044 0.189586 17 1 0 -0.138364 1.248680 2.270602 18 6 0 -2.080895 0.771671 -0.574018 19 1 0 -2.018385 1.157700 -1.608244 20 1 0 -3.054347 1.137327 -0.182037 21 6 0 -2.081147 -0.770892 -0.574503 22 1 0 -2.018458 -1.156284 -1.608959 23 1 0 -3.054838 -1.136478 -0.183052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533378 1.0814302 0.9942902 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542771347594 -0.000233919357 0.620221275760 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 4.542771347594 -0.000233919357 0.620221275760 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 4.542771347594 -0.000233919357 0.620221275760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542771347594 -0.000233919357 0.620221275760 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176403837230 -1.321950132497 -1.806531009022 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 1.176403837230 -1.321950132497 -1.806531009022 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 1.176403837230 -1.321950132497 -1.806531009022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176403837230 -1.321950132497 -1.806531009022 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176309208093 1.322451359634 -1.805947083647 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 1.176309208093 1.322451359634 -1.805947083647 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 1.176309208093 1.322451359634 -1.805947083647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176309208093 1.322451359634 -1.805947083647 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.518697338032 -0.000256489346 -0.007747946281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.518697338032 -0.000256489346 -0.007747946281 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.557648992751 -2.672350350204 -3.187389799118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.557648992751 -2.672350350204 -3.187389799118 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.558204283514 2.673091505754 -3.186928705941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.558204283514 2.673091505754 -3.186928705941 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.228073364975 -0.000553300071 2.670867037491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.228073364975 -0.000553300071 2.670867037491 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.305752722711 2.200068636654 -0.460635931836 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 O8 Shell 22 SP 3 bf 55 - 58 3.305752722711 2.200068636654 -0.460635931836 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 O8 Shell 23 SP 1 bf 59 - 62 3.305752722711 2.200068636654 -0.460635931836 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.305752722711 2.200068636654 -0.460635931836 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305503516527 -2.200145435700 -0.461261431186 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 O9 Shell 26 SP 3 bf 70 - 73 3.305503516527 -2.200145435700 -0.461261431186 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 O9 Shell 27 SP 1 bf 74 - 77 3.305503516527 -2.200145435700 -0.461261431186 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305503516527 -2.200145435700 -0.461261431186 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.134786024853 -1.331111649622 2.744549349139 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 30 SP 3 bf 85 - 88 -1.134786024853 -1.331111649622 2.744549349139 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 31 SP 1 bf 89 - 92 -1.134786024853 -1.331111649622 2.744549349139 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.134786024853 -1.331111649622 2.744549349139 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.872599291234 -2.563906657605 0.549352766324 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 34 SP 3 bf 100 - 103 -1.872599291234 -2.563906657605 0.549352766324 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 35 SP 1 bf 104 - 107 -1.872599291234 -2.563906657605 0.549352766324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.872599291234 -2.563906657605 0.549352766324 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.871280539344 2.563651664998 0.550429910220 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 38 SP 3 bf 115 - 118 -1.871280539344 2.563651664998 0.550429910220 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 39 SP 1 bf 119 - 122 -1.871280539344 2.563651664998 0.550429910220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.871280539344 2.563651664998 0.550429910220 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.134172007566 1.329511251672 2.745186186845 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 42 SP 3 bf 130 - 133 -1.134172007566 1.329511251672 2.745186186845 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 43 SP 1 bf 134 - 137 -1.134172007566 1.329511251672 2.745186186845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.134172007566 1.329511251672 2.745186186845 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.262475158129 -2.362369168293 4.289680142240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.262475158129 -2.362369168293 4.289680142240 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.581292229112 -4.592312216745 0.355941186349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.581292229112 -4.592312216745 0.355941186349 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.579385991516 4.592117726874 0.358265549493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.579385991516 4.592117726874 0.358265549493 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.261470078874 2.359663374807 4.290815867646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.261470078874 2.359663374807 4.290815867646 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.932321624827 1.458246803614 -1.084736884483 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 C18 Shell 54 SP 3 bf 153 - 156 -3.932321624827 1.458246803614 -1.084736884483 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 C18 Shell 55 SP 1 bf 157 - 160 -3.932321624827 1.458246803614 -1.084736884483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.932321624827 1.458246803614 -1.084736884483 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.814194883662 2.187735899346 -3.039140783993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.814194883662 2.187735899346 -3.039140783993 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.771879345659 2.149236403102 -0.344000145188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.771879345659 2.149236403102 -0.344000145188 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.932797678366 -1.456774809134 -1.085653401658 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 C21 Shell 62 SP 3 bf 172 - 175 -3.932797678366 -1.456774809134 -1.085653401658 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 C21 Shell 63 SP 1 bf 176 - 179 -3.932797678366 -1.456774809134 -1.085653401658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.932797678366 -1.456774809134 -1.085653401658 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.814332597485 -2.185060136540 -3.040491938178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.814332597485 -2.185060136540 -3.040491938178 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.772806969106 -2.147632326534 -0.345918217213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.772806969106 -2.147632326534 -0.345918217213 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6031763404 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485119764 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.49D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16389 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27337 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12970 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20491 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46753 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72661 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81624 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98253 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08626 1.12203 1.14495 1.14722 Alpha virt. eigenvalues -- 1.19658 1.22465 1.23177 1.24548 1.29738 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43127 1.44011 1.46361 Alpha virt. eigenvalues -- 1.47633 1.48045 1.54389 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65285 1.65740 1.71051 1.72674 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93704 1.97112 1.98519 1.99431 Alpha virt. eigenvalues -- 2.01702 2.02781 2.02907 2.07054 2.09494 Alpha virt. eigenvalues -- 2.12025 2.15208 2.17237 2.19873 2.24162 Alpha virt. eigenvalues -- 2.24891 2.28816 2.29749 2.31932 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44798 2.45851 Alpha virt. eigenvalues -- 2.46220 2.51504 2.54841 2.59469 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69545 2.70088 2.73516 Alpha virt. eigenvalues -- 2.75550 2.83976 2.85334 2.86960 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01598 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24723 4.28718 4.39001 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28645 -10.24268 -10.24214 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 3 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 4 2PY -0.00030 0.00026 0.00000 0.00000 -0.00012 5 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 6 3S -0.00177 -0.00208 -0.01419 0.00283 0.00001 7 3PX 0.00037 0.00044 0.00099 -0.00136 0.00000 8 3PY 0.00082 -0.00070 0.00000 0.00000 -0.00018 9 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 10 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 11 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 13 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00011 0.00000 0.00000 -0.00002 16 2 C 1S 0.00000 -0.00001 -0.00015 0.70334 -0.70118 17 2S 0.00024 0.00009 -0.00042 0.03476 -0.03575 18 2PX 0.00028 -0.00002 0.00001 0.00032 -0.00027 19 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 20 2PZ 0.00017 -0.00001 0.00000 0.00053 -0.00063 21 3S -0.00210 -0.00002 0.00097 -0.00809 0.02100 22 3PX -0.00115 0.00036 0.00072 0.00015 0.00040 23 3PY 0.00073 0.00009 0.00052 0.00077 0.00507 24 3PZ -0.00076 0.00032 0.00075 -0.00104 0.00366 25 4XX 0.00014 -0.00003 0.00007 -0.00635 0.00604 26 4YY 0.00010 -0.00010 -0.00004 -0.00638 0.00571 27 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 0.00599 28 4XY -0.00009 -0.00003 0.00004 -0.00007 -0.00005 29 4XZ 0.00008 -0.00001 0.00015 0.00017 -0.00015 30 4YZ -0.00006 -0.00003 -0.00001 0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00015 0.70082 0.70370 32 2S 0.00005 0.00025 -0.00042 0.03464 0.03588 33 2PX -0.00007 0.00027 0.00001 0.00032 0.00027 34 2PY 0.00001 0.00016 0.00014 0.00022 -0.00013 35 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 36 3S 0.00031 -0.00207 0.00097 -0.00803 -0.02103 37 3PX 0.00054 -0.00108 0.00072 0.00015 -0.00040 38 3PY 0.00003 -0.00074 -0.00052 -0.00079 0.00507 39 3PZ 0.00044 -0.00070 0.00075 -0.00103 -0.00366 40 4XX -0.00005 0.00013 0.00007 -0.00632 -0.00606 41 4YY -0.00011 0.00009 -0.00004 -0.00636 -0.00573 42 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00602 43 4XY 0.00001 0.00009 -0.00004 0.00007 -0.00005 44 4XZ -0.00002 0.00007 0.00015 0.00017 0.00015 45 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 46 4 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 47 2S 0.00005 0.00006 0.00242 0.00011 0.00000 48 5 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 49 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 50 6 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 51 2S 0.00011 0.00010 0.00034 0.00161 0.00052 52 7 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 54 8 O 1S -0.07918 0.98956 -0.00008 -0.00004 -0.00015 55 2S -0.00199 0.02565 -0.00008 0.00002 -0.00046 56 2PX 0.00002 -0.00024 -0.00008 0.00008 0.00005 57 2PY 0.00008 -0.00085 0.00000 -0.00003 0.00004 58 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 59 3S -0.00119 0.01297 0.00171 0.00046 0.00429 60 3PX 0.00013 -0.00037 0.00059 -0.00045 -0.00080 61 3PY -0.00007 -0.00039 0.00011 0.00060 -0.00050 62 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00001 63 4XX 0.00067 -0.00816 -0.00019 -0.00019 -0.00042 64 4YY 0.00062 -0.00824 -0.00051 -0.00005 -0.00042 65 4ZZ 0.00068 -0.00816 -0.00007 -0.00008 -0.00036 66 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 67 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 68 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 69 9 O 1S 0.98956 0.07919 -0.00008 -0.00004 0.00015 70 2S 0.02564 0.00211 -0.00008 0.00002 0.00046 71 2PX -0.00024 -0.00001 -0.00008 0.00008 -0.00005 72 2PY 0.00086 0.00005 0.00000 0.00003 0.00004 73 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 74 3S 0.01299 0.00089 0.00171 0.00047 -0.00428 75 3PX -0.00038 0.00007 0.00059 -0.00046 0.00080 76 3PY 0.00037 0.00013 -0.00011 -0.00059 -0.00050 77 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 78 4XX -0.00817 -0.00063 -0.00019 -0.00020 0.00042 79 4YY -0.00824 -0.00069 -0.00051 -0.00005 0.00042 80 4ZZ -0.00816 -0.00063 -0.00007 -0.00009 0.00036 81 4XY -0.00001 0.00001 -0.00017 0.00009 -0.00015 82 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 83 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 84 10 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 85 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 86 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 87 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 88 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 89 3S -0.00068 0.00063 0.00131 -0.00004 -0.00143 90 3PX -0.00005 0.00004 0.00006 0.00006 -0.00032 91 3PY -0.00022 0.00017 -0.00025 0.00031 -0.00161 92 3PZ 0.00024 -0.00018 -0.00036 -0.00015 -0.00004 93 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 94 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 95 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 96 4XY -0.00001 0.00002 -0.00002 0.00006 -0.00008 97 4XZ -0.00002 0.00000 0.00002 -0.00006 0.00005 98 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 99 11 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 100 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 101 2PX 0.00007 0.00001 0.00002 -0.00004 -0.00003 102 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 103 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 104 3S 0.00092 -0.00023 -0.00123 0.00201 -0.00437 105 3PX -0.00024 -0.00010 -0.00029 0.00111 -0.00154 106 3PY 0.00034 -0.00014 -0.00060 0.00031 -0.00116 107 3PZ -0.00032 -0.00011 -0.00042 -0.00013 -0.00011 108 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 109 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 110 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 111 4XY -0.00002 -0.00001 -0.00003 0.00010 -0.00017 112 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 113 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 114 12 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 115 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 116 2PX 0.00000 0.00007 0.00002 -0.00004 0.00003 117 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 118 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 119 3S -0.00038 0.00087 -0.00123 0.00200 0.00438 120 3PX -0.00006 -0.00026 -0.00029 0.00110 0.00155 121 3PY 0.00019 -0.00031 0.00060 -0.00031 -0.00116 122 3PZ -0.00006 -0.00033 -0.00042 -0.00013 0.00011 123 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 124 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 125 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 126 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 127 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 128 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 129 13 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 130 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 131 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 132 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 133 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 134 3S 0.00073 -0.00057 0.00132 -0.00004 0.00142 135 3PX 0.00005 -0.00004 0.00006 0.00006 0.00032 136 3PY -0.00021 0.00019 0.00025 -0.00030 -0.00161 137 3PZ -0.00022 0.00021 -0.00036 -0.00015 0.00004 138 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 139 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 140 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 141 4XY -0.00002 0.00001 0.00002 -0.00006 -0.00008 142 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 143 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 144 14 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 145 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 146 15 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 147 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 148 16 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 149 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 150 17 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 151 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 152 18 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 153 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 154 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 155 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 156 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 157 3S 0.00035 -0.00094 0.00014 0.00028 -0.00031 158 3PX 0.00020 -0.00047 0.00023 0.00036 0.00040 159 3PY -0.00015 0.00002 -0.00017 0.00004 0.00019 160 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 161 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 162 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 164 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 165 4XZ 0.00000 -0.00003 0.00002 -0.00002 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0.62540 102 2PY 0.72146 103 2PZ 0.68657 104 3S 0.59460 105 3PX 0.30070 106 3PY 0.25805 107 3PZ 0.26728 108 4XX -0.01312 109 4YY 0.01112 110 4ZZ -0.00681 111 4XY 0.00435 112 4XZ 0.00835 113 4YZ 0.00663 114 12 C 1S 1.99276 115 2S 0.70020 116 2PX 0.62543 117 2PY 0.72148 118 2PZ 0.68651 119 3S 0.59463 120 3PX 0.30058 121 3PY 0.25810 122 3PZ 0.26727 123 4XX -0.01311 124 4YY 0.01113 125 4ZZ -0.00681 126 4XY 0.00435 127 4XZ 0.00835 128 4YZ 0.00663 129 13 C 1S 1.99202 130 2S 0.70497 131 2PX 0.62054 132 2PY 0.74794 133 2PZ 0.71276 134 3S 0.50201 135 3PX 0.40158 136 3PY 0.19983 137 3PZ 0.21553 138 4XX -0.01877 139 4YY 0.00145 140 4ZZ 0.00195 141 4XY 0.00681 142 4XZ 0.00540 143 4YZ 0.01181 144 14 H 1S 0.53330 145 2S 0.34519 146 15 H 1S 0.53324 147 2S 0.33865 148 16 H 1S 0.53323 149 2S 0.33864 150 17 H 1S 0.53330 151 2S 0.34519 152 18 C 1S 1.99221 153 2S 0.68115 154 2PX 0.70429 155 2PY 0.68831 156 2PZ 0.70885 157 3S 0.58525 158 3PX 0.30524 159 3PY 0.26735 160 3PZ 0.31050 161 4XX 0.00285 162 4YY -0.00231 163 4ZZ 0.00532 164 4XY 0.00729 165 4XZ 0.00599 166 4YZ 0.00733 167 19 H 1S 0.53124 168 2S 0.34273 169 20 H 1S 0.52576 170 2S 0.32935 171 21 C 1S 1.99221 172 2S 0.68115 173 2PX 0.70430 174 2PY 0.68831 175 2PZ 0.70885 176 3S 0.58526 177 3PX 0.30528 178 3PY 0.26731 179 3PZ 0.31051 180 4XX 0.00286 181 4YY -0.00231 182 4ZZ 0.00533 183 4XY 0.00729 184 4XZ 0.00598 185 4YZ 0.00733 186 22 H 1S 0.53124 187 2S 0.34273 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669265 -0.053335 -0.053343 0.355663 0.005553 0.005551 2 C -0.053335 4.931960 0.471474 0.004156 0.367986 -0.040670 3 C -0.053343 0.471474 4.932077 0.004160 -0.040675 0.367979 4 H 0.355663 0.004156 0.004160 0.620071 0.000066 0.000066 5 H 0.005553 0.367986 -0.040675 0.000066 0.562652 -0.001619 6 H 0.005551 -0.040670 0.367979 0.000066 -0.001619 0.562686 7 H 0.361530 0.003751 0.003746 -0.059680 -0.000344 -0.000345 8 O 0.250653 -0.036307 0.226590 -0.037541 0.002058 -0.034811 9 O 0.250625 0.226619 -0.036310 -0.037536 -0.034810 0.002058 10 C -0.000113 -0.021687 -0.036062 0.000462 0.000167 0.001386 11 C 0.000364 0.159078 -0.012639 -0.000134 -0.034829 0.002268 12 C 0.000363 -0.012655 0.159142 -0.000134 0.002269 -0.034843 13 C -0.000110 -0.036095 -0.021721 0.000462 0.001387 0.000173 14 H -0.000235 0.000658 0.000524 -0.000005 -0.000176 0.000013 15 H -0.000118 -0.014482 0.001637 0.000001 -0.000543 -0.000062 16 H -0.000118 0.001639 -0.014495 0.000001 -0.000062 -0.000546 17 H -0.000235 0.000524 0.000657 -0.000005 0.000013 -0.000176 18 C -0.000034 -0.012986 -0.025174 0.000005 0.000143 -0.002548 19 H -0.000011 0.000641 -0.006428 0.000000 -0.000586 0.008629 20 H 0.000001 0.000493 0.002912 0.000000 0.000025 -0.000343 21 C -0.000034 -0.025121 -0.012979 0.000005 -0.002552 0.000141 22 H -0.000011 -0.006431 0.000641 0.000000 0.008630 -0.000587 23 H 0.000001 0.002909 0.000493 0.000000 -0.000344 0.000025 7 8 9 10 11 12 1 C 0.361530 0.250653 0.250625 -0.000113 0.000364 0.000363 2 C 0.003751 -0.036307 0.226619 -0.021687 0.159078 -0.012655 3 C 0.003746 0.226590 -0.036310 -0.036062 -0.012639 0.159142 4 H -0.059680 -0.037541 -0.037536 0.000462 -0.000134 -0.000134 5 H -0.000344 0.002058 -0.034810 0.000167 -0.034829 0.002269 6 H -0.000345 -0.034811 0.002058 0.001386 0.002268 -0.034843 7 H 0.626103 -0.044664 -0.044663 -0.000764 0.001403 0.001405 8 O -0.044664 8.234629 -0.040876 0.002949 -0.000165 -0.032984 9 O -0.044663 -0.040876 8.234563 0.003098 -0.032955 -0.000168 10 C -0.000764 0.002949 0.003098 4.882515 0.528018 -0.040468 11 C 0.001403 -0.000165 -0.032955 0.528018 5.034175 -0.023546 12 C 0.001405 -0.032984 -0.000168 -0.040468 -0.023546 5.034190 13 C -0.000765 0.003098 0.002959 0.551380 -0.040483 0.527956 14 H 0.001127 -0.000045 0.000093 0.368950 -0.050520 0.005937 15 H -0.000006 -0.000020 0.001668 -0.036893 0.361983 0.000278 16 H -0.000006 0.001670 -0.000020 0.006847 0.000279 0.361983 17 H 0.001129 0.000095 -0.000046 -0.050668 0.005937 -0.050519 18 C -0.000039 0.000867 0.000257 -0.029299 -0.038512 0.365877 19 H -0.000003 0.000187 -0.000005 0.000771 0.002021 -0.039159 20 H 0.000002 -0.000042 -0.000001 0.002367 0.002070 -0.033022 21 C -0.000039 0.000256 0.000864 -0.024938 0.365922 -0.038498 22 H -0.000003 -0.000005 0.000187 0.004049 -0.039164 0.002018 23 H 0.000002 -0.000001 -0.000042 -0.006288 -0.033030 0.002075 13 14 15 16 17 18 1 C -0.000110 -0.000235 -0.000118 -0.000118 -0.000235 -0.000034 2 C -0.036095 0.000658 -0.014482 0.001639 0.000524 -0.012986 3 C -0.021721 0.000524 0.001637 -0.014495 0.000657 -0.025174 4 H 0.000462 -0.000005 0.000001 0.000001 -0.000005 0.000005 5 H 0.001387 -0.000176 -0.000543 -0.000062 0.000013 0.000143 6 H 0.000173 0.000013 -0.000062 -0.000546 -0.000176 -0.002548 7 H -0.000765 0.001127 -0.000006 -0.000006 0.001129 -0.000039 8 O 0.003098 -0.000045 -0.000020 0.001670 0.000095 0.000867 9 O 0.002959 0.000093 0.001668 -0.000020 -0.000046 0.000257 10 C 0.551380 0.368950 -0.036893 0.006847 -0.050668 -0.029299 11 C -0.040483 -0.050520 0.361983 0.000279 0.005937 -0.038512 12 C 0.527956 0.005937 0.000278 0.361983 -0.050519 0.365877 13 C 4.882713 -0.050674 0.006847 -0.036894 0.368952 -0.024938 14 H -0.050674 0.612718 -0.007365 -0.000140 -0.007235 -0.000132 15 H 0.006847 -0.007365 0.607347 -0.000004 -0.000140 0.005493 16 H -0.036894 -0.000140 -0.000004 0.607338 -0.007364 -0.051162 17 H 0.368952 -0.007235 -0.000140 -0.007364 0.612708 0.005176 18 C -0.024938 -0.000132 0.005493 -0.051162 0.005176 5.086107 19 H 0.004051 0.000015 -0.000179 -0.001365 -0.000175 0.359017 20 H -0.006291 0.000005 -0.000119 -0.000898 -0.000024 0.363278 21 C -0.029309 0.005177 -0.051172 0.005493 -0.000131 0.334351 22 H 0.000771 -0.000175 -0.001365 -0.000179 0.000015 -0.030677 23 H 0.002365 -0.000024 -0.000897 -0.000119 0.000005 -0.035441 19 20 21 22 23 1 C -0.000011 0.000001 -0.000034 -0.000011 0.000001 2 C 0.000641 0.000493 -0.025121 -0.006431 0.002909 3 C -0.006428 0.002912 -0.012979 0.000641 0.000493 4 H 0.000000 0.000000 0.000005 0.000000 0.000000 5 H -0.000586 0.000025 -0.002552 0.008630 -0.000344 6 H 0.008629 -0.000343 0.000141 -0.000587 0.000025 7 H -0.000003 0.000002 -0.000039 -0.000003 0.000002 8 O 0.000187 -0.000042 0.000256 -0.000005 -0.000001 9 O -0.000005 -0.000001 0.000864 0.000187 -0.000042 10 C 0.000771 0.002367 -0.024938 0.004049 -0.006288 11 C 0.002021 0.002070 0.365922 -0.039164 -0.033030 12 C -0.039159 -0.033022 -0.038498 0.002018 0.002075 13 C 0.004051 -0.006291 -0.029309 0.000771 0.002365 14 H 0.000015 0.000005 0.005177 -0.000175 -0.000024 15 H -0.000179 -0.000119 -0.051172 -0.001365 -0.000897 16 H -0.001365 -0.000898 0.005493 -0.000179 -0.000119 17 H -0.000175 -0.000024 -0.000131 0.000015 0.000005 18 C 0.359017 0.363278 0.334351 -0.030677 -0.035441 19 H 0.627263 -0.042679 -0.030681 -0.012256 0.004904 20 H -0.042679 0.608936 -0.035435 0.004906 -0.011027 21 C -0.030681 -0.035435 5.086027 0.359017 0.363291 22 H -0.012256 0.004906 0.359017 0.627278 -0.042686 23 H 0.004904 -0.011027 0.363291 -0.042686 0.608939 Mulliken charges: 1 1 C 0.208124 2 C 0.087881 3 C 0.087794 4 H 0.149915 5 H 0.165591 6 H 0.165576 7 H 0.151123 8 O -0.495591 9 O -0.495560 10 C -0.105778 11 C -0.157540 12 C -0.157496 13 C -0.105833 14 H 0.121509 15 H 0.128112 16 H 0.128123 17 H 0.121507 18 C -0.269630 19 H 0.126028 20 H 0.144885 21 C -0.269656 22 H 0.126027 23 H 0.144889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509163 2 C 0.253472 3 C 0.253370 8 O -0.495591 9 O -0.495560 10 C 0.015731 11 C -0.029428 12 C -0.029373 13 C 0.015674 18 C 0.001283 21 C 0.001260 APT charges: 1 1 C -0.524135 2 C -0.353716 3 C -0.353823 4 H 0.634406 5 H 0.483206 6 H 0.483259 7 H 0.304405 8 O -0.333048 9 O -0.332954 10 C -0.497388 11 C -0.482143 12 C -0.482196 13 C -0.497463 14 H 0.489252 15 H 0.466538 16 H 0.466539 17 H 0.489228 18 C -0.945887 19 H 0.407784 20 H 0.558124 21 C -0.945891 22 H 0.407717 23 H 0.558187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414675 2 C 0.129490 3 C 0.129436 8 O -0.333048 9 O -0.332954 10 C -0.008136 11 C -0.015605 12 C -0.015658 13 C -0.008235 18 C 0.020020 21 C 0.020013 Electronic spatial extent (au): = 1410.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4382 Y= -0.0001 Z= -0.6643 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2820 ZZ= -62.7799 XY= -0.0009 XZ= 3.8735 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7195 ZZ= 1.7826 XY= -0.0009 XZ= 3.8735 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3721 YYY= 0.0001 ZZZ= -3.1500 XYY= -4.3883 XXY= -0.0026 XXZ= 2.3027 XZZ= 9.7997 YZZ= -0.0014 YYZ= -2.9584 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6951 YYYY= -455.1758 ZZZZ= -374.2084 XXXY= -0.0098 XXXZ= 9.5906 YYYX= 0.0026 YYYZ= 0.0007 ZZZX= 10.5849 ZZZY= -0.0008 XXYY= -266.3783 XXZZ= -239.5904 YYZZ= -133.3007 XXYZ= 0.0011 YYXZ= 2.6213 ZZXY= 0.0000 N-N= 6.586031763404D+02 E-N=-2.482275428219D+03 KE= 4.957891553018D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163914 29.027136 2 O -19.163891 29.027143 3 O -10.286455 15.889738 4 O -10.242681 15.882573 5 O -10.242145 15.893708 6 O -10.187136 15.883375 7 O -10.187128 15.887646 8 O -10.186835 15.885213 9 O -10.186670 15.891337 10 O -10.168969 15.876889 11 O -10.168460 15.886272 12 O -1.082299 2.281186 13 O -0.993385 2.765549 14 O -0.837187 1.387770 15 O -0.757764 1.701607 16 O -0.738130 1.479145 17 O -0.733940 1.508618 18 O -0.638593 1.878890 19 O -0.608257 1.657856 20 O -0.605052 1.474817 21 O -0.588937 1.404270 22 O -0.528066 1.220369 23 O -0.500992 1.094730 24 O -0.491874 1.131530 25 O -0.473671 1.379806 26 O -0.455842 1.073731 27 O -0.443110 1.579181 28 O -0.425370 1.499204 29 O -0.410449 1.463155 30 O -0.399142 1.225075 31 O -0.392707 1.412500 32 O -0.383720 1.619289 33 O -0.360431 1.478120 34 O -0.355796 1.406865 35 O -0.342292 2.175534 36 O -0.331816 1.831865 37 O -0.323119 1.599758 38 O -0.319421 1.390277 39 O -0.273365 1.543150 40 O -0.198843 1.477048 41 O -0.186865 1.722649 42 V 0.005916 1.530627 43 V 0.019101 1.559298 44 V 0.078062 0.905460 45 V 0.101097 1.301773 46 V 0.106978 1.765984 47 V 0.113314 0.960013 48 V 0.129696 1.412796 49 V 0.136531 1.020819 50 V 0.141429 1.650567 51 V 0.145590 1.326929 52 V 0.165783 1.506717 53 V 0.171154 1.265970 54 V 0.177472 2.081837 55 V 0.186050 1.325509 56 V 0.193996 1.257324 57 V 0.201050 1.189914 58 V 0.204915 1.857766 59 V 0.242649 1.294868 60 V 0.243551 1.344150 61 V 0.246192 1.479932 62 V 0.309018 1.659777 63 V 0.313267 1.479131 64 V 0.327753 1.969977 65 V 0.360816 2.360533 66 V 0.434734 1.985483 67 V 0.467526 1.773525 68 V 0.477476 1.914368 69 V 0.497655 1.772980 70 V 0.506206 2.037294 71 V 0.524941 2.185404 72 V 0.535787 2.539156 73 V 0.537510 1.838522 74 V 0.567298 1.920607 75 V 0.568551 2.043407 76 V 0.577411 1.970487 77 V 0.583395 2.334091 78 V 0.604432 2.045907 79 V 0.641459 2.022142 80 V 0.652260 2.614665 81 V 0.659463 2.489425 82 V 0.688220 2.482738 83 V 0.702210 2.264482 84 V 0.726611 2.406882 85 V 0.744893 2.523298 86 V 0.774375 2.631491 87 V 0.775910 2.353623 88 V 0.801067 2.692969 89 V 0.816237 2.476510 90 V 0.837228 2.554484 91 V 0.837937 2.585440 92 V 0.848576 2.554857 93 V 0.848777 2.770555 94 V 0.863250 2.746141 95 V 0.864886 2.527249 96 V 0.880525 2.371630 97 V 0.884235 2.798239 98 V 0.892380 2.699411 99 V 0.893264 2.452123 100 V 0.907806 2.747510 101 V 0.938233 2.572382 102 V 0.944832 2.524228 103 V 0.954401 2.755046 104 V 0.962556 2.530329 105 V 0.982529 2.441373 106 V 1.029855 2.690008 107 V 1.064498 2.450805 108 V 1.086262 2.994246 109 V 1.122026 2.877323 110 V 1.144951 2.503195 111 V 1.147217 2.553872 112 V 1.196579 2.585864 113 V 1.224651 2.451527 114 V 1.231771 2.877044 115 V 1.245484 2.478206 116 V 1.297379 2.511287 117 V 1.344865 2.607418 118 V 1.374655 3.124198 119 V 1.431265 2.578143 120 V 1.440106 2.656592 121 V 1.463610 2.576155 122 V 1.476326 2.705623 123 V 1.480451 2.654407 124 V 1.543895 2.793813 125 V 1.580736 2.915760 126 V 1.633095 2.802633 127 V 1.652850 2.866731 128 V 1.657403 2.802505 129 V 1.710507 2.860738 130 V 1.726745 2.975219 131 V 1.756302 2.871162 132 V 1.763780 3.101085 133 V 1.787078 3.000100 134 V 1.854162 3.079474 135 V 1.867182 3.244069 136 V 1.890506 3.359247 137 V 1.904246 3.244837 138 V 1.937036 3.850810 139 V 1.971116 3.351426 140 V 1.985194 3.390055 141 V 1.994309 3.626918 142 V 2.017017 3.348525 143 V 2.027811 3.710450 144 V 2.029072 3.573664 145 V 2.070537 3.515233 146 V 2.094939 3.415766 147 V 2.120252 3.509924 148 V 2.152079 3.660031 149 V 2.172370 3.668689 150 V 2.198727 3.524787 151 V 2.241622 3.550286 152 V 2.248913 3.642852 153 V 2.288160 3.667103 154 V 2.297486 3.636187 155 V 2.319317 3.622439 156 V 2.328089 3.671505 157 V 2.367145 3.732967 158 V 2.406996 3.698382 159 V 2.410557 3.830598 160 V 2.447978 3.862658 161 V 2.458510 3.838792 162 V 2.462203 3.861120 163 V 2.515036 3.921326 164 V 2.548410 4.010410 165 V 2.594693 4.321035 166 V 2.632903 4.380372 167 V 2.658535 4.255623 168 V 2.685528 4.264850 169 V 2.695448 4.394508 170 V 2.700884 4.328722 171 V 2.735161 4.248712 172 V 2.755503 4.280732 173 V 2.839756 4.447339 174 V 2.853343 4.627098 175 V 2.869600 4.634609 176 V 2.939315 4.756091 177 V 3.125325 4.954507 178 V 3.133009 4.821295 179 V 4.015984 10.859598 180 V 4.118489 10.602777 181 V 4.151378 10.153220 182 V 4.247226 10.260286 183 V 4.287175 10.375114 184 V 4.390009 10.568989 185 V 4.421288 10.507535 186 V 4.464737 10.424743 187 V 4.521896 10.546741 188 V 4.645712 10.712828 189 V 4.892641 11.636331 Total kinetic energy from orbitals= 4.957891553018D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.010 173.591 -16.429 0.009 165.684 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 -0.022878071 0.000007618 -0.021293178 2 6 0.004291553 -0.014642045 0.020478030 3 6 0.004298175 0.014638749 0.020479633 4 1 0.000563600 -0.000001592 0.007629641 5 1 0.000365851 0.003915729 -0.011775105 6 1 0.000356668 -0.003915399 -0.011760265 7 1 0.008499215 -0.000000711 -0.002826092 8 8 0.003992045 -0.018076357 -0.000470944 9 8 0.003983956 0.018072892 -0.000465304 10 6 -0.004965751 0.015254279 0.013713691 11 6 0.011018698 0.001654865 -0.018270073 12 6 0.011014917 -0.001648556 -0.018271573 13 6 -0.004981309 -0.015252671 0.013702047 14 1 0.001478881 -0.000387408 -0.000143645 15 1 -0.001647695 -0.000158438 0.003610807 16 1 -0.001646653 0.000147576 0.003605725 17 1 0.001481600 0.000387261 -0.000140734 18 6 -0.014050882 0.008924740 -0.000095564 19 1 0.000765328 0.000221945 0.004953556 20 1 0.005671172 -0.002516902 -0.003752968 21 6 -0.014045076 -0.008915657 -0.000110932 22 1 0.000762482 -0.000226908 0.004953902 23 1 0.005671298 0.002516990 -0.003750655 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878071 RMS 0.009298165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478573 RMS 0.003591484 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14579 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41546 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.55201 0.55175 -0.18632 0.18629 -0.14235 D17 R5 D63 D42 D64 1 0.14232 -0.13195 -0.12186 0.12183 -0.12042 RFO step: Lambda0=4.221603419D-03 Lambda=-1.19687866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929611 RMS(Int)= 0.00049653 Iteration 2 RMS(Cart)= 0.00048854 RMS(Int)= 0.00016087 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07563 R2 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R3 2.74587 -0.01548 0.00000 -0.04368 -0.04348 2.70239 R4 2.74591 -0.01548 0.00000 -0.04368 -0.04348 2.70243 R5 2.64440 0.00247 0.00000 -0.02292 -0.02276 2.62164 R6 2.02810 0.00530 0.00000 0.00887 0.00887 2.03698 R7 2.66722 -0.00893 0.00000 -0.03076 -0.03084 2.63637 R8 4.04834 0.00083 0.00000 0.18353 0.18365 4.23199 R9 2.02815 0.00529 0.00000 0.00885 0.00885 2.03700 R10 2.66732 -0.00893 0.00000 -0.03078 -0.03086 2.63646 R11 4.04733 0.00083 0.00000 0.18369 0.18382 4.23115 R12 2.62355 0.01192 0.00000 -0.00449 -0.00463 2.61892 R13 2.66062 -0.01157 0.00000 0.00280 0.00251 2.66313 R14 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R16 2.85366 0.00361 0.00000 0.00564 0.00560 2.85926 R17 2.62362 0.01192 0.00000 -0.00452 -0.00466 2.61896 R18 2.05835 -0.00042 0.00000 -0.00076 -0.00076 2.05759 R19 2.85370 0.00361 0.00000 0.00563 0.00558 2.85928 R20 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R23 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R24 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 A1 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A2 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A3 1.88612 0.00076 0.00000 0.01879 0.01839 1.90451 A4 1.89744 0.00171 0.00000 0.01534 0.01504 1.91247 A5 1.89739 0.00171 0.00000 0.01534 0.01504 1.91243 A6 1.85872 0.00364 0.00000 0.01216 0.01207 1.87078 A7 2.29961 -0.00319 0.00000 -0.03814 -0.03822 2.26138 A8 1.90622 -0.00306 0.00000 -0.00136 -0.00144 1.90478 A9 1.88244 -0.00062 0.00000 -0.00884 -0.00862 1.87382 A10 1.94734 0.00302 0.00000 0.03835 0.03848 1.98583 A11 1.53296 0.00226 0.00000 0.00135 0.00051 1.53347 A12 1.77897 0.00558 0.00000 0.01670 0.01662 1.79559 A13 2.29937 -0.00319 0.00000 -0.03807 -0.03816 2.26122 A14 1.90616 -0.00306 0.00000 -0.00135 -0.00143 1.90472 A15 1.88265 -0.00061 0.00000 -0.00886 -0.00865 1.87401 A16 1.94724 0.00302 0.00000 0.03837 0.03850 1.98574 A17 1.53351 0.00225 0.00000 0.00121 0.00038 1.53388 A18 1.77889 0.00558 0.00000 0.01671 0.01663 1.79552 A19 1.86977 0.00119 0.00000 -0.00281 -0.00281 1.86695 A20 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 A21 2.06027 -0.00030 0.00000 0.00496 0.00480 2.06507 A22 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A23 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A24 1.70214 0.00253 0.00000 0.00323 0.00324 1.70538 A25 1.71232 0.00001 0.00000 0.00309 0.00327 1.71559 A26 1.66222 0.00102 0.00000 -0.01264 -0.01281 1.64941 A27 2.09658 -0.00076 0.00000 -0.00754 -0.00769 2.08889 A28 2.09454 0.00006 0.00000 0.00584 0.00599 2.10054 A29 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A30 1.70240 0.00253 0.00000 0.00319 0.00320 1.70560 A31 1.71235 0.00001 0.00000 0.00304 0.00322 1.71558 A32 1.66236 0.00102 0.00000 -0.01266 -0.01282 1.64954 A33 2.09650 -0.00077 0.00000 -0.00751 -0.00766 2.08884 A34 2.09444 0.00006 0.00000 0.00586 0.00601 2.10045 A35 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02029 A36 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06503 A37 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09470 A38 2.10991 -0.00011 0.00000 -0.00750 -0.00758 2.10233 A39 1.93895 -0.00148 0.00000 -0.00834 -0.00827 1.93068 A40 1.87873 0.00169 0.00000 0.00319 0.00325 1.88197 A41 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A42 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A43 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A44 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A45 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A46 1.93893 -0.00149 0.00000 -0.00834 -0.00827 1.93066 A47 1.87875 0.00169 0.00000 0.00320 0.00325 1.88200 A48 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A49 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A50 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 D1 2.17580 0.00393 0.00000 0.01700 0.01727 2.19307 D2 -1.88865 -0.00396 0.00000 -0.05226 -0.05248 -1.94113 D3 0.15295 0.00084 0.00000 -0.02011 -0.02011 0.13284 D4 -2.17568 -0.00393 0.00000 -0.01701 -0.01728 -2.19296 D5 1.88880 0.00396 0.00000 0.05225 0.05247 1.94127 D6 -0.15283 -0.00084 0.00000 0.02009 0.02010 -0.13273 D7 -0.00064 0.00000 0.00000 0.00019 0.00019 -0.00046 D8 -2.55555 0.00564 0.00000 -0.01333 -0.01305 -2.56860 D9 1.80755 0.00091 0.00000 -0.02773 -0.02740 1.78015 D10 2.55511 -0.00563 0.00000 0.01350 0.01321 2.56832 D11 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D12 -1.91988 -0.00473 0.00000 -0.01442 -0.01437 -1.93425 D13 -1.80797 -0.00091 0.00000 0.02789 0.02756 -1.78041 D14 1.92031 0.00473 0.00000 0.01437 0.01432 1.93463 D15 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D16 0.09649 0.00019 0.00000 -0.01346 -0.01337 0.08312 D17 2.77856 -0.00602 0.00000 -0.02790 -0.02799 2.75058 D18 -1.89186 -0.00059 0.00000 -0.01091 -0.01099 -1.90285 D19 -0.99952 0.00063 0.00000 0.00381 0.00370 -0.99582 D20 -3.12913 0.00079 0.00000 0.01008 0.01007 -3.11907 D21 1.11660 0.00138 0.00000 0.00775 0.00776 1.12436 D22 2.95415 0.00331 0.00000 0.04672 0.04666 3.00081 D23 0.82454 0.00347 0.00000 0.05299 0.05303 0.87757 D24 -1.21291 0.00406 0.00000 0.05066 0.05072 -1.16219 D25 1.00639 -0.00050 0.00000 0.00648 0.00624 1.01263 D26 -1.12322 -0.00034 0.00000 0.01275 0.01261 -1.11062 D27 3.12251 0.00025 0.00000 0.01042 0.01030 3.13281 D28 -0.09681 -0.00019 0.00000 0.01350 0.01340 -0.08341 D29 -2.77817 0.00602 0.00000 0.02778 0.02787 -2.75031 D30 1.89171 0.00059 0.00000 0.01093 0.01101 1.90272 D31 0.99913 -0.00063 0.00000 -0.00377 -0.00366 0.99547 D32 3.12874 -0.00079 0.00000 -0.01003 -0.01002 3.11872 D33 -1.11697 -0.00138 0.00000 -0.00772 -0.00772 -1.12469 D34 -2.95452 -0.00331 0.00000 -0.04668 -0.04663 -3.00114 D35 -0.82491 -0.00347 0.00000 -0.05295 -0.05299 -0.87790 D36 1.21257 -0.00406 0.00000 -0.05063 -0.05069 1.16188 D37 -1.00675 0.00050 0.00000 -0.00644 -0.00621 -1.01295 D38 1.12286 0.00034 0.00000 -0.01271 -0.01257 1.11029 D39 -3.12284 -0.00025 0.00000 -0.01039 -0.01027 -3.13311 D40 1.13622 -0.00079 0.00000 0.00659 0.00638 1.14261 D41 2.95056 0.00061 0.00000 0.01018 0.01014 2.96070 D42 -0.61824 -0.00355 0.00000 0.01812 0.01808 -0.60016 D43 -1.81407 0.00074 0.00000 0.03453 0.03437 -1.77969 D44 0.00027 0.00214 0.00000 0.03813 0.03813 0.03840 D45 2.71466 -0.00202 0.00000 0.04606 0.04607 2.76073 D46 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D47 -2.95180 0.00155 0.00000 0.02838 0.02850 -2.92330 D48 2.95168 -0.00155 0.00000 -0.02833 -0.02845 2.92323 D49 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D50 -1.18889 -0.00059 0.00000 -0.01619 -0.01599 -1.20488 D51 0.98577 -0.00062 0.00000 -0.01075 -0.01067 0.97510 D52 2.99029 -0.00109 0.00000 -0.01403 -0.01392 2.97637 D53 0.58818 0.00301 0.00000 -0.01885 -0.01877 0.56942 D54 2.76284 0.00298 0.00000 -0.01341 -0.01344 2.74940 D55 -1.51583 0.00251 0.00000 -0.01669 -0.01669 -1.53252 D56 -2.96174 -0.00097 0.00000 -0.01408 -0.01396 -2.97571 D57 -0.78709 -0.00100 0.00000 -0.00864 -0.00864 -0.79573 D58 1.21743 -0.00147 0.00000 -0.01192 -0.01189 1.20554 D59 -1.13629 0.00079 0.00000 -0.00658 -0.00638 -1.14266 D60 1.81397 -0.00074 0.00000 -0.03454 -0.03438 1.77959 D61 -2.95082 -0.00061 0.00000 -0.01009 -0.01005 -2.96086 D62 -0.00056 -0.00214 0.00000 -0.03805 -0.03805 -0.03861 D63 0.61849 0.00355 0.00000 -0.01814 -0.01811 0.60038 D64 -2.71444 0.00202 0.00000 -0.04610 -0.04611 -2.76055 D65 -0.98587 0.00062 0.00000 0.01073 0.01064 -0.97522 D66 -2.99039 0.00109 0.00000 0.01400 0.01389 -2.97650 D67 1.18881 0.00059 0.00000 0.01615 0.01595 1.20476 D68 -2.76332 -0.00298 0.00000 0.01343 0.01347 -2.74984 D69 1.51534 -0.00251 0.00000 0.01671 0.01672 1.53206 D70 -0.58865 -0.00301 0.00000 0.01886 0.01878 -0.56986 D71 0.78710 0.00100 0.00000 0.00856 0.00856 0.79566 D72 -1.21742 0.00147 0.00000 0.01183 0.01180 -1.20562 D73 2.96178 0.00097 0.00000 0.01399 0.01387 2.97564 D74 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D75 -2.18083 0.00176 0.00000 0.00411 0.00418 -2.17664 D76 2.08859 0.00132 0.00000 0.00156 0.00160 2.09019 D77 2.18139 -0.00176 0.00000 -0.00414 -0.00421 2.17718 D78 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00028 D79 -2.01347 -0.00044 0.00000 -0.00257 -0.00260 -2.01607 D80 -2.08801 -0.00132 0.00000 -0.00158 -0.00162 -2.08963 D81 2.01408 0.00044 0.00000 0.00254 0.00258 2.01665 D82 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190898 0.001800 NO RMS Displacement 0.039252 0.001200 NO Predicted change in Energy=-4.001727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441693 -0.000141 0.278624 2 6 0 0.672440 -0.693531 -0.964313 3 6 0 0.672412 0.693780 -0.964012 4 1 0 3.493575 -0.000158 -0.037555 5 1 0 0.319894 -1.380000 -1.716899 6 1 0 0.320129 1.380430 -1.716574 7 1 0 2.338419 -0.000318 1.370580 8 8 0 1.789423 1.150917 -0.264178 9 8 0 1.789285 -1.150990 -0.264515 10 6 0 -0.656892 -0.705040 1.485482 11 6 0 -1.032568 -1.362120 0.324552 12 6 0 -1.031925 1.362007 0.325154 13 6 0 -0.656587 0.704230 1.485824 14 1 0 -0.180208 -1.249131 2.296887 15 1 0 -0.881118 -2.437064 0.240262 16 1 0 -0.880137 2.436955 0.241471 17 1 0 -0.179682 1.247729 2.297493 18 6 0 -2.098336 0.776610 -0.574538 19 1 0 -2.001193 1.170192 -1.597447 20 1 0 -3.076618 1.135928 -0.216239 21 6 0 -2.098561 -0.775826 -0.575037 22 1 0 -2.001247 -1.168786 -1.598172 23 1 0 -3.077056 -1.135086 -0.217260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270669 0.000000 3 C 2.270688 1.387311 0.000000 4 H 1.098374 3.049336 3.049398 0.000000 5 H 3.223066 1.077921 2.234205 3.846610 0.000000 6 H 3.223015 2.234129 1.077934 3.846542 2.760430 7 H 1.096829 2.950891 2.950876 1.821326 3.938336 8 O 1.430044 2.267119 1.395153 2.068929 3.267331 9 O 1.430066 1.395109 2.267130 2.068944 2.078696 10 C 3.399208 2.787248 3.118295 4.476927 3.415396 11 C 3.731968 2.239472 2.965481 4.740467 2.448876 12 C 3.731439 2.965269 2.239027 4.739958 3.676411 13 C 3.398942 3.118208 2.787121 4.476683 3.943979 14 H 3.536626 3.416302 3.890414 4.528380 4.046938 15 H 4.120818 2.627632 3.696744 5.015339 2.527903 16 H 4.120118 3.696532 2.627215 5.014652 4.454709 17 H 3.536187 3.890241 3.416187 4.527967 4.823886 18 C 4.684345 3.160766 2.799214 5.671084 3.435665 19 H 4.962716 3.320035 2.788615 5.830562 3.450390 20 H 5.655731 4.238156 3.848362 6.670086 4.485328 21 C 4.684478 2.799420 3.160591 5.671202 2.741861 22 H 4.962641 2.788592 3.319603 5.830462 2.333753 23 H 5.656023 3.848608 4.238031 6.670348 3.721313 6 7 8 9 10 6 H 0.000000 7 H 3.938335 0.000000 8 O 2.078690 2.073445 0.000000 9 O 3.267259 2.073434 2.301907 0.000000 10 C 3.944226 3.079240 3.534168 3.040582 0.000000 11 C 3.676624 3.783151 3.824342 2.890403 1.385874 12 C 2.448886 3.782600 2.889961 3.823884 2.399936 13 C 3.415637 3.078917 3.040559 3.533810 1.409270 14 H 4.824188 2.959908 4.024764 3.232539 1.087033 15 H 4.454825 4.192942 4.501095 3.006632 2.144938 16 H 2.528008 4.192171 3.006014 4.500576 3.386670 17 H 4.047240 2.959328 3.232476 4.024247 2.168040 18 C 2.741864 4.906312 3.918048 4.350328 2.918344 19 H 2.333865 5.386233 4.018301 4.640293 3.850726 20 H 3.721381 5.756012 4.866300 5.376740 3.484263 21 C 3.435493 4.906489 4.350332 3.918229 2.515782 22 H 3.449827 5.386233 4.640015 4.018344 3.395773 23 H 4.485157 5.756414 5.376860 4.866597 2.990228 11 12 13 14 15 11 C 0.000000 12 C 2.724127 0.000000 13 C 2.399941 1.385895 0.000000 14 H 2.151602 3.381005 2.168035 0.000000 15 H 1.088828 3.803010 3.386675 2.476321 0.000000 16 H 3.803039 1.088832 2.144931 4.278068 4.874019 17 H 3.381009 2.151626 1.087030 2.496860 4.278073 18 C 2.553114 1.513066 2.515745 4.003489 3.531745 19 H 3.323389 2.161635 3.395828 4.933046 4.200481 20 H 3.272742 2.127202 2.989972 4.515916 4.218398 21 C 1.513057 2.553114 2.918391 3.485978 2.215082 22 H 2.161616 3.323204 3.850628 4.300479 2.498611 23 H 2.127213 3.272957 3.484574 3.837404 2.593572 16 17 18 19 20 16 H 0.000000 17 H 2.476312 0.000000 18 C 2.215090 3.485935 0.000000 19 H 2.498614 4.300519 1.100312 0.000000 20 H 2.593587 3.837132 1.102054 1.750842 0.000000 21 C 3.531743 4.003536 1.552437 2.200407 2.177186 22 H 4.200302 4.932935 2.200414 2.338979 2.894455 23 H 4.218574 4.516256 2.177183 2.894254 2.271015 21 22 23 21 C 0.000000 22 H 1.100315 0.000000 23 H 1.102055 1.750834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431547 -0.000095 0.348034 2 6 0 0.698736 -0.693554 -0.945186 3 6 0 0.698681 0.693757 -0.944935 4 1 0 3.492077 -0.000109 0.062201 5 1 0 0.367962 -1.380054 -1.707565 6 1 0 0.368151 1.380376 -1.707330 7 1 0 2.296950 -0.000237 1.436573 8 8 0 1.795122 1.150935 -0.213320 9 8 0 1.795025 -1.150973 -0.213580 10 6 0 -0.700416 -0.704997 1.465414 11 6 0 -1.042581 -1.362122 0.294194 12 6 0 -1.041992 1.362004 0.294720 13 6 0 -0.700140 0.704273 1.465715 14 1 0 -0.247229 -1.249053 2.290195 15 1 0 -0.888759 -2.437067 0.214327 16 1 0 -0.887878 2.436952 0.215393 17 1 0 -0.246754 1.247807 2.290728 18 6 0 -2.082112 0.776561 -0.635213 19 1 0 -1.955632 1.170109 -1.654923 20 1 0 -3.070287 1.135878 -0.305175 21 6 0 -2.082302 -0.775876 -0.635664 22 1 0 -1.955634 -1.168869 -1.655567 23 1 0 -3.070666 -1.135137 -0.306129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376326 1.0404453 0.9659767 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9160926190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000018 0.013852 -0.000006 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122595 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.005965441 0.000002011 -0.006586974 2 6 0.000430506 -0.006643099 0.006957000 3 6 0.000442428 0.006640224 0.006955298 4 1 0.000466158 -0.000000517 0.002490799 5 1 0.000163188 0.002436969 -0.004640182 6 1 0.000155483 -0.002435278 -0.004632948 7 1 0.002965912 -0.000000198 -0.000671149 8 8 0.001790189 -0.004432556 -0.000188368 9 8 0.001787061 0.004431474 -0.000186842 10 6 -0.002928736 0.004708408 0.004940018 11 6 0.004622476 0.000731368 -0.006811149 12 6 0.004617751 -0.000727959 -0.006809618 13 6 -0.002932972 -0.004707762 0.004936982 14 1 0.000908416 -0.000056739 -0.000293506 15 1 -0.000905210 -0.000173247 0.001927887 16 1 -0.000903687 0.000169654 0.001924402 17 1 0.000909588 0.000056596 -0.000292979 18 6 -0.004725214 0.002881892 0.000221504 19 1 0.000432763 0.000035332 0.001383860 20 1 0.001480020 -0.000607567 -0.001112559 21 6 -0.004722654 -0.002879668 0.000216641 22 1 0.000431799 -0.000036594 0.001383964 23 1 0.001480176 0.000607259 -0.001112082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957000 RMS 0.003211331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893335 RMS 0.001175212 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41544 0.41745 0.43866 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.55915 0.55894 -0.17959 0.17954 -0.14572 D17 R5 D63 D42 D64 1 0.14572 -0.12719 -0.11964 0.11961 -0.11607 RFO step: Lambda0=5.922475615D-04 Lambda=-2.36934255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504796 RMS(Int)= 0.00048806 Iteration 2 RMS(Cart)= 0.00053728 RMS(Int)= 0.00009795 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R2 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R3 2.70239 -0.00359 0.00000 -0.01187 -0.01183 2.69056 R4 2.70243 -0.00359 0.00000 -0.01191 -0.01187 2.69056 R5 2.62164 0.00190 0.00000 -0.00998 -0.00991 2.61173 R6 2.03698 0.00163 0.00000 0.00461 0.00461 2.04158 R7 2.63637 -0.00146 0.00000 -0.01134 -0.01136 2.62501 R8 4.23199 0.00085 0.00000 0.11026 0.11029 4.34228 R9 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R10 2.63646 -0.00146 0.00000 -0.01144 -0.01145 2.62500 R11 4.23115 0.00085 0.00000 0.11108 0.11111 4.34226 R12 2.61892 0.00389 0.00000 -0.00447 -0.00452 2.61440 R13 2.66313 -0.00349 0.00000 0.00358 0.00348 2.66662 R14 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R15 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 2.85926 0.00122 0.00000 0.00298 0.00298 2.86224 R17 2.61896 0.00389 0.00000 -0.00452 -0.00457 2.61439 R18 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R19 2.85928 0.00122 0.00000 0.00296 0.00295 2.86223 R20 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R23 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R24 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R25 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 A1 1.95709 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A2 1.90452 0.00032 0.00000 0.00996 0.00990 1.91442 A3 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A4 1.91247 0.00062 0.00000 0.00441 0.00445 1.91692 A5 1.91243 0.00062 0.00000 0.00445 0.00449 1.91692 A6 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A7 2.26138 -0.00151 0.00000 -0.03798 -0.03795 2.22344 A8 1.90478 -0.00104 0.00000 0.00225 0.00211 1.90689 A9 1.87382 -0.00034 0.00000 -0.00512 -0.00505 1.86877 A10 1.98583 0.00117 0.00000 0.02799 0.02793 2.01375 A11 1.53347 0.00095 0.00000 0.01041 0.01005 1.54352 A12 1.79559 0.00236 0.00000 0.01204 0.01204 1.80763 A13 2.26122 -0.00151 0.00000 -0.03780 -0.03777 2.22345 A14 1.90472 -0.00104 0.00000 0.00232 0.00219 1.90691 A15 1.87401 -0.00033 0.00000 -0.00532 -0.00525 1.86876 A16 1.98574 0.00117 0.00000 0.02807 0.02801 2.01375 A17 1.53388 0.00094 0.00000 0.01005 0.00969 1.54357 A18 1.79552 0.00236 0.00000 0.01202 0.01201 1.80753 A19 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A20 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A21 2.06507 -0.00011 0.00000 0.00315 0.00309 2.06816 A22 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A23 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09118 A24 1.70538 0.00112 0.00000 0.00252 0.00255 1.70793 A25 1.71559 0.00007 0.00000 0.01323 0.01332 1.72891 A26 1.64941 0.00032 0.00000 -0.00906 -0.00914 1.64027 A27 2.08889 -0.00032 0.00000 -0.00971 -0.00982 2.07907 A28 2.10054 -0.00011 0.00000 0.00307 0.00314 2.10367 A29 2.02030 -0.00020 0.00000 0.00406 0.00409 2.02439 A30 1.70560 0.00112 0.00000 0.00234 0.00236 1.70797 A31 1.71558 0.00006 0.00000 0.01318 0.01326 1.72884 A32 1.64954 0.00032 0.00000 -0.00916 -0.00924 1.64030 A33 2.08884 -0.00032 0.00000 -0.00966 -0.00976 2.07908 A34 2.10045 -0.00011 0.00000 0.00313 0.00319 2.10364 A35 2.02029 -0.00020 0.00000 0.00408 0.00412 2.02441 A36 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06816 A37 2.09470 0.00005 0.00000 -0.00334 -0.00352 2.09117 A38 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A39 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92492 A40 1.88197 0.00060 0.00000 0.00301 0.00303 1.88501 A41 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A42 1.83796 -0.00014 0.00000 0.00028 0.00028 1.83823 A43 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A44 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A45 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A46 1.93066 -0.00058 0.00000 -0.00580 -0.00577 1.92489 A47 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A48 1.93630 0.00054 0.00000 0.00177 0.00178 1.93808 A49 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A50 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 D1 2.19307 0.00124 0.00000 -0.02882 -0.02878 2.16428 D2 -1.94113 -0.00148 0.00000 -0.06295 -0.06293 -2.00406 D3 0.13284 0.00015 0.00000 -0.05052 -0.05052 0.08232 D4 -2.19296 -0.00124 0.00000 0.02873 0.02869 -2.16427 D5 1.94127 0.00148 0.00000 0.06283 0.06281 2.00408 D6 -0.13273 -0.00015 0.00000 0.05042 0.05042 -0.08231 D7 -0.00046 0.00000 0.00000 0.00054 0.00054 0.00008 D8 -2.56860 0.00234 0.00000 0.00329 0.00330 -2.56530 D9 1.78015 0.00026 0.00000 -0.00909 -0.00904 1.77112 D10 2.56832 -0.00233 0.00000 -0.00291 -0.00293 2.56540 D11 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D12 -1.93425 -0.00208 0.00000 -0.01254 -0.01250 -1.94675 D13 -1.78041 -0.00026 0.00000 0.00956 0.00951 -1.77090 D14 1.93463 0.00208 0.00000 0.01231 0.01227 1.94690 D15 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D16 0.08312 0.00001 0.00000 -0.03181 -0.03170 0.05143 D17 2.75058 -0.00276 0.00000 -0.05699 -0.05726 2.69332 D18 -1.90285 -0.00032 0.00000 -0.03269 -0.03267 -1.93552 D19 -0.99582 0.00028 0.00000 0.00279 0.00276 -0.99306 D20 -3.11907 0.00031 0.00000 0.00897 0.00895 -3.11012 D21 1.12436 0.00043 0.00000 0.00451 0.00452 1.12888 D22 3.00081 0.00161 0.00000 0.04064 0.04064 3.04145 D23 0.87757 0.00164 0.00000 0.04682 0.04683 0.92440 D24 -1.16219 0.00176 0.00000 0.04236 0.04240 -1.11979 D25 1.01263 0.00004 0.00000 0.00872 0.00854 1.02117 D26 -1.11062 0.00007 0.00000 0.01489 0.01473 -1.09588 D27 3.13281 0.00020 0.00000 0.01043 0.01031 -3.14007 D28 -0.08341 -0.00001 0.00000 0.03206 0.03195 -0.05146 D29 -2.75031 0.00275 0.00000 0.05665 0.05690 -2.69341 D30 1.90272 0.00032 0.00000 0.03274 0.03271 1.93543 D31 0.99547 -0.00027 0.00000 -0.00268 -0.00264 0.99283 D32 3.11872 -0.00030 0.00000 -0.00885 -0.00883 3.10989 D33 -1.12469 -0.00043 0.00000 -0.00440 -0.00441 -1.12910 D34 -3.00114 -0.00161 0.00000 -0.04051 -0.04051 -3.04165 D35 -0.87790 -0.00164 0.00000 -0.04669 -0.04670 -0.92460 D36 1.16188 -0.00176 0.00000 -0.04223 -0.04228 1.11960 D37 -1.01295 -0.00004 0.00000 -0.00859 -0.00842 -1.02137 D38 1.11029 -0.00007 0.00000 -0.01477 -0.01461 1.09568 D39 -3.13311 -0.00019 0.00000 -0.01031 -0.01019 3.13989 D40 1.14261 -0.00029 0.00000 0.00344 0.00336 1.14596 D41 2.96070 0.00040 0.00000 0.01793 0.01786 2.97856 D42 -0.60016 -0.00134 0.00000 0.01187 0.01186 -0.58830 D43 -1.77969 0.00043 0.00000 0.03396 0.03390 -1.74579 D44 0.03840 0.00112 0.00000 0.04845 0.04840 0.08680 D45 2.76073 -0.00062 0.00000 0.04239 0.04240 2.80313 D46 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D47 -2.92330 0.00073 0.00000 0.03074 0.03080 -2.89250 D48 2.92323 -0.00073 0.00000 -0.03059 -0.03065 2.89258 D49 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D50 -1.20488 -0.00033 0.00000 -0.01014 -0.01009 -1.21497 D51 0.97510 -0.00039 0.00000 -0.01210 -0.01207 0.96303 D52 2.97637 -0.00052 0.00000 -0.01312 -0.01308 2.96329 D53 0.56942 0.00117 0.00000 -0.01212 -0.01210 0.55732 D54 2.74940 0.00111 0.00000 -0.01408 -0.01408 2.73531 D55 -1.53252 0.00098 0.00000 -0.01510 -0.01509 -1.54761 D56 -2.97571 -0.00053 0.00000 -0.02114 -0.02113 -2.99684 D57 -0.79573 -0.00059 0.00000 -0.02310 -0.02311 -0.81884 D58 1.20554 -0.00072 0.00000 -0.02411 -0.02412 1.18142 D59 -1.14266 0.00029 0.00000 -0.00343 -0.00335 -1.14601 D60 1.77959 -0.00043 0.00000 -0.03388 -0.03382 1.74577 D61 -2.96086 -0.00040 0.00000 -0.01776 -0.01769 -2.97856 D62 -0.03861 -0.00112 0.00000 -0.04822 -0.04817 -0.08678 D63 0.60038 0.00134 0.00000 -0.01207 -0.01206 0.58831 D64 -2.76055 0.00062 0.00000 -0.04253 -0.04254 -2.80309 D65 -0.97522 0.00039 0.00000 0.01202 0.01199 -0.96323 D66 -2.97650 0.00052 0.00000 0.01304 0.01301 -2.96350 D67 1.20476 0.00033 0.00000 0.01007 0.01002 1.21478 D68 -2.74984 -0.00111 0.00000 0.01426 0.01427 -2.73558 D69 1.53206 -0.00098 0.00000 0.01529 0.01528 1.54734 D70 -0.56986 -0.00117 0.00000 0.01232 0.01229 -0.55757 D71 0.79566 0.00059 0.00000 0.02291 0.02293 0.81859 D72 -1.20562 0.00072 0.00000 0.02393 0.02394 -1.18168 D73 2.97564 0.00053 0.00000 0.02096 0.02096 2.99660 D74 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00017 D75 -2.17664 0.00068 0.00000 0.00600 0.00603 -2.17062 D76 2.09019 0.00050 0.00000 0.00428 0.00429 2.09448 D77 2.17718 -0.00068 0.00000 -0.00618 -0.00620 2.17098 D78 0.00028 0.00000 0.00000 -0.00008 -0.00008 0.00020 D79 -2.01607 -0.00017 0.00000 -0.00180 -0.00182 -2.01789 D80 -2.08963 -0.00050 0.00000 -0.00447 -0.00448 -2.09410 D81 2.01665 0.00017 0.00000 0.00163 0.00164 2.01829 D82 0.00030 0.00000 0.00000 -0.00010 -0.00010 0.00020 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217505 0.001800 NO RMS Displacement 0.035023 0.001200 NO Predicted change in Energy=-9.735245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486501 -0.000242 0.242140 2 6 0 0.701417 -0.690934 -0.956663 3 6 0 0.701533 0.691131 -0.956425 4 1 0 3.530012 -0.000274 -0.105128 5 1 0 0.339068 -1.346858 -1.734894 6 1 0 0.339234 1.347394 -1.734392 7 1 0 2.453518 -0.000416 1.338854 8 8 0 1.813501 1.149073 -0.261159 9 8 0 1.813306 -1.149280 -0.261527 10 6 0 -0.706108 -0.705903 1.509480 11 6 0 -1.065812 -1.365628 0.347845 12 6 0 -1.065410 1.365632 0.348549 13 6 0 -0.705871 0.705210 1.509831 14 1 0 -0.213598 -1.246881 2.314053 15 1 0 -0.923810 -2.443295 0.284820 16 1 0 -0.923048 2.443280 0.286046 17 1 0 -0.213153 1.245618 2.314661 18 6 0 -2.110322 0.779319 -0.578001 19 1 0 -1.982145 1.174001 -1.594872 20 1 0 -3.095394 1.138183 -0.249286 21 6 0 -2.110462 -0.778528 -0.578507 22 1 0 -1.982155 -1.172579 -1.595608 23 1 0 -3.095662 -1.137433 -0.250226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258475 0.000000 3 C 2.258465 1.382066 0.000000 4 H 1.099778 3.033656 3.033652 0.000000 5 H 3.214578 1.080360 2.211515 3.827734 0.000000 6 H 3.214585 2.211520 1.080358 3.827764 2.694252 7 H 1.097210 2.969187 2.969174 1.801090 3.966325 8 O 1.423785 2.259664 1.389093 2.071655 3.252003 9 O 1.423784 1.389097 2.259654 2.071655 2.093616 10 C 3.506688 2.839580 3.164466 4.587983 3.468311 11 C 3.807149 2.297837 3.009134 4.815701 2.512338 12 C 3.806968 3.009106 2.297824 4.815540 3.697418 13 C 3.506556 3.164375 2.839613 4.587865 3.978834 14 H 3.624564 3.441499 3.910164 4.628292 4.087715 15 H 4.195301 2.693216 3.742600 5.094795 2.622267 16 H 4.194967 3.742528 2.693144 5.094479 4.476862 17 H 3.624312 3.910017 3.441527 4.628057 4.839915 18 C 4.734039 3.195451 2.838575 5.713558 3.443623 19 H 4.972148 3.329685 2.800519 5.829420 3.429631 20 H 5.717959 4.273386 3.888001 6.724052 4.491992 21 C 4.734053 2.838546 3.195315 5.713556 2.767748 22 H 4.971980 2.800320 3.329287 5.829221 2.331920 23 H 5.718057 3.887959 4.273296 6.724117 3.747729 6 7 8 9 10 6 H 0.000000 7 H 3.966312 0.000000 8 O 2.093612 2.071470 0.000000 9 O 3.252015 2.071468 2.298353 0.000000 10 C 3.978879 3.241923 3.595071 3.111350 0.000000 11 C 3.697344 3.902767 3.871054 2.950841 1.383481 12 C 2.512370 3.902518 2.950724 3.870915 2.401690 13 C 3.468375 3.241739 3.111375 3.594870 1.411113 14 H 4.840020 3.101322 4.059735 3.278945 1.087457 15 H 4.476809 4.299417 4.549294 3.076488 2.136754 16 H 2.622307 4.298983 3.076216 4.549061 3.385441 17 H 4.087826 3.100956 3.278948 4.059411 2.167892 18 C 2.767720 5.011083 3.953921 4.383435 2.921520 19 H 2.332023 5.446201 4.023225 4.645524 3.846987 20 H 3.747796 5.882943 4.908921 5.415531 3.493222 21 C 3.443345 5.011152 4.383360 3.953972 2.517374 22 H 3.429048 5.446121 4.645194 4.023163 3.389344 23 H 4.491729 5.883144 5.415544 4.908996 2.998792 11 12 13 14 15 11 C 0.000000 12 C 2.731260 0.000000 13 C 2.401695 1.383475 0.000000 14 H 2.146240 3.378464 2.167894 0.000000 15 H 1.088808 3.812091 3.385444 2.460406 0.000000 16 H 3.812084 1.088807 2.136751 4.270061 4.886576 17 H 3.378461 2.146239 1.087457 2.492499 4.270055 18 C 2.559099 1.514628 2.517343 4.008370 3.540835 19 H 3.326189 2.157315 3.389369 4.926269 4.211668 20 H 3.277932 2.128373 2.998630 4.534753 4.222325 21 C 1.514632 2.559099 2.921559 3.490609 2.219218 22 H 2.157305 3.326061 3.846914 4.291709 2.504161 23 H 2.128393 3.278077 3.493456 3.859249 2.590076 16 17 18 19 20 16 H 0.000000 17 H 2.460411 0.000000 18 C 2.219226 3.490584 0.000000 19 H 2.504119 4.291726 1.098285 0.000000 20 H 2.590163 3.859104 1.098728 1.746770 0.000000 21 C 3.540827 4.008412 1.557847 2.204956 2.179967 22 H 4.211505 4.926180 2.204962 2.346580 2.896810 23 H 4.222482 4.535024 2.179970 2.896674 2.275616 21 22 23 21 C 0.000000 22 H 1.098287 0.000000 23 H 1.098727 1.746765 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473574 0.000005 0.346813 2 6 0 0.743348 -0.691032 -0.929704 3 6 0 0.743352 0.691034 -0.929698 4 1 0 3.531432 -0.000002 0.046070 5 1 0 0.415846 -1.347116 -1.723099 6 1 0 0.415793 1.347136 -1.723051 7 1 0 2.392083 0.000013 1.440992 8 8 0 1.823425 1.149182 -0.185977 9 8 0 1.823415 -1.149171 -0.185959 10 6 0 -0.771948 -0.705701 1.471728 11 6 0 -1.079837 -1.365650 0.295424 12 6 0 -1.079666 1.365611 0.295677 13 6 0 -0.771829 0.705412 1.471847 14 1 0 -0.315490 -1.246504 2.297404 15 1 0 -0.935106 -2.443315 0.238930 16 1 0 -0.934756 2.443260 0.239352 17 1 0 -0.315255 1.245995 2.297604 18 6 0 -2.082502 0.779058 -0.676112 19 1 0 -1.909474 1.173580 -1.686381 20 1 0 -3.081184 1.137898 -0.391380 21 6 0 -2.082506 -0.778789 -0.676357 22 1 0 -1.909280 -1.173001 -1.686715 23 1 0 -3.081245 -1.137718 -0.391941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281937 1.0116617 0.9432009 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1572137039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000070 0.008542 -0.000026 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149119 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000492543 0.000000859 0.000082807 2 6 -0.000665185 -0.001226821 0.000486014 3 6 -0.000670727 0.001225619 0.000492526 4 1 0.000063472 0.000000216 -0.000240950 5 1 0.000239536 0.000254979 -0.000523613 6 1 0.000239935 -0.000254795 -0.000524794 7 1 0.000191661 0.000000074 -0.000208438 8 8 0.000626382 -0.000157568 0.000094836 9 8 0.000620299 0.000156407 0.000094852 10 6 -0.000394503 0.000457919 0.000592301 11 6 0.000537012 0.000005345 -0.000932472 12 6 0.000537602 -0.000002091 -0.000937721 13 6 -0.000393034 -0.000460068 0.000596989 14 1 -0.000031070 0.000000550 0.000052933 15 1 -0.000219110 -0.000046105 0.000260376 16 1 -0.000220647 0.000046482 0.000260975 17 1 -0.000031465 -0.000000560 0.000052864 18 6 -0.000503535 0.000109238 0.000202940 19 1 0.000090866 -0.000019275 0.000022733 20 1 -0.000050094 0.000021743 -0.000075500 21 6 -0.000500044 -0.000109867 0.000202192 22 1 0.000090254 0.000019490 0.000022741 23 1 -0.000050147 -0.000021771 -0.000074591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226821 RMS 0.000400424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851331 RMS 0.000235555 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33969 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41539 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56211 -0.56210 0.17464 -0.17452 -0.15437 D29 R5 D42 D63 D53 1 0.15427 0.12449 -0.11765 0.11763 0.11194 RFO step: Lambda0=7.363576911D-06 Lambda=-1.89183860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394620 RMS(Int)= 0.00047434 Iteration 2 RMS(Cart)= 0.00056853 RMS(Int)= 0.00011871 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R2 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R3 2.69056 0.00007 0.00000 -0.00005 -0.00006 2.69050 R4 2.69056 0.00008 0.00000 0.00001 -0.00001 2.69055 R5 2.61173 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R7 2.62501 0.00072 0.00000 0.00069 0.00070 2.62571 R8 4.34228 0.00050 0.00000 0.02177 0.02177 4.36405 R9 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R10 2.62500 0.00072 0.00000 0.00080 0.00081 2.62581 R11 4.34226 0.00050 0.00000 0.02091 0.02090 4.36316 R12 2.61440 0.00051 0.00000 -0.00040 -0.00042 2.61398 R13 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R16 2.86224 0.00018 0.00000 0.00062 0.00065 2.86288 R17 2.61439 0.00051 0.00000 -0.00033 -0.00036 2.61403 R18 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R19 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R20 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R21 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R22 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A3 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A4 1.91692 0.00009 0.00000 -0.00177 -0.00161 1.91531 A5 1.91692 0.00009 0.00000 -0.00182 -0.00166 1.91526 A6 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22344 -0.00006 0.00000 -0.00591 -0.00585 2.21759 A8 1.90689 -0.00029 0.00000 0.00034 0.00013 1.90702 A9 1.86877 -0.00012 0.00000 -0.00127 -0.00127 1.86751 A10 2.01375 0.00004 0.00000 0.00362 0.00373 2.01748 A11 1.54352 -0.00001 0.00000 0.00349 0.00346 1.54698 A12 1.80763 0.00078 0.00000 0.00148 0.00160 1.80923 A13 2.22345 -0.00006 0.00000 -0.00608 -0.00602 2.21743 A14 1.90691 -0.00029 0.00000 0.00025 0.00004 1.90695 A15 1.86876 -0.00012 0.00000 -0.00104 -0.00103 1.86773 A16 2.01375 0.00004 0.00000 0.00354 0.00365 2.01740 A17 1.54357 -0.00001 0.00000 0.00375 0.00372 1.54729 A18 1.80753 0.00078 0.00000 0.00156 0.00168 1.80922 A19 1.86418 0.00037 0.00000 0.00225 0.00143 1.86561 A20 1.86419 0.00037 0.00000 0.00223 0.00141 1.86560 A21 2.06816 0.00000 0.00000 0.00068 0.00070 2.06886 A22 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A23 2.09118 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A24 1.70793 0.00034 0.00000 -0.00033 -0.00030 1.70762 A25 1.72891 -0.00001 0.00000 0.00566 0.00567 1.73457 A26 1.64027 -0.00002 0.00000 -0.00108 -0.00112 1.63914 A27 2.07907 -0.00001 0.00000 -0.00174 -0.00177 2.07730 A28 2.10367 -0.00013 0.00000 0.00026 0.00026 2.10393 A29 2.02439 0.00000 0.00000 -0.00021 -0.00018 2.02421 A30 1.70797 0.00034 0.00000 -0.00017 -0.00014 1.70783 A31 1.72884 -0.00001 0.00000 0.00569 0.00570 1.73454 A32 1.64030 -0.00002 0.00000 -0.00093 -0.00097 1.63933 A33 2.07908 -0.00001 0.00000 -0.00177 -0.00181 2.07727 A34 2.10364 -0.00013 0.00000 0.00019 0.00019 2.10383 A35 2.02441 0.00000 0.00000 -0.00026 -0.00022 2.02419 A36 2.06816 0.00000 0.00000 0.00062 0.00064 2.06881 A37 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A38 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A39 1.92492 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A40 1.88501 0.00007 0.00000 0.00082 0.00082 1.88583 A41 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A42 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A43 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A44 1.90354 -0.00002 0.00000 0.00128 0.00127 1.90481 A45 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A46 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A47 1.88503 0.00006 0.00000 0.00082 0.00082 1.88585 A48 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93703 A49 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A50 1.83822 0.00000 0.00000 -0.00004 -0.00004 1.83818 D1 2.16428 -0.00022 0.00000 -0.06450 -0.06459 2.09969 D2 -2.00406 -0.00016 0.00000 -0.06476 -0.06466 -2.06873 D3 0.08232 -0.00009 0.00000 -0.06705 -0.06704 0.01528 D4 -2.16427 0.00022 0.00000 0.06461 0.06470 -2.09957 D5 2.00408 0.00016 0.00000 0.06490 0.06480 2.06888 D6 -0.08231 0.00009 0.00000 0.06716 0.06715 -0.01515 D7 0.00008 0.00000 0.00000 -0.00046 -0.00046 -0.00038 D8 -2.56530 0.00058 0.00000 0.00227 0.00231 -2.56299 D9 1.77112 -0.00014 0.00000 0.00086 0.00085 1.77197 D10 2.56540 -0.00058 0.00000 -0.00254 -0.00258 2.56282 D11 0.00002 0.00000 0.00000 0.00019 0.00019 0.00021 D12 -1.94675 -0.00071 0.00000 -0.00123 -0.00127 -1.94802 D13 -1.77090 0.00014 0.00000 -0.00131 -0.00130 -1.77220 D14 1.94690 0.00071 0.00000 0.00142 0.00147 1.94837 D15 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D16 0.05143 -0.00006 0.00000 -0.04208 -0.04208 0.00935 D17 2.69332 -0.00058 0.00000 -0.04723 -0.04728 2.64604 D18 -1.93552 -0.00019 0.00000 -0.04149 -0.04147 -1.97699 D19 -0.99306 0.00011 0.00000 0.00018 0.00022 -0.99284 D20 -3.11012 0.00003 0.00000 0.00063 0.00068 -3.10943 D21 1.12888 0.00003 0.00000 0.00017 0.00020 1.12909 D22 3.04145 0.00020 0.00000 0.00546 0.00544 3.04689 D23 0.92440 0.00012 0.00000 0.00591 0.00591 0.93030 D24 -1.11979 0.00012 0.00000 0.00545 0.00543 -1.11436 D25 1.02117 0.00009 0.00000 0.00071 0.00056 1.02173 D26 -1.09588 0.00001 0.00000 0.00115 0.00103 -1.09486 D27 -3.14007 0.00001 0.00000 0.00070 0.00055 -3.13952 D28 -0.05146 0.00006 0.00000 0.04178 0.04178 -0.00967 D29 -2.69341 0.00058 0.00000 0.04753 0.04758 -2.64582 D30 1.93543 0.00018 0.00000 0.04147 0.04145 1.97688 D31 0.99283 -0.00011 0.00000 -0.00019 -0.00023 0.99260 D32 3.10989 -0.00003 0.00000 -0.00062 -0.00067 3.10921 D33 -1.12910 -0.00003 0.00000 -0.00017 -0.00020 -1.12930 D34 -3.04165 -0.00020 0.00000 -0.00550 -0.00549 -3.04714 D35 -0.92460 -0.00012 0.00000 -0.00593 -0.00593 -0.93053 D36 1.11960 -0.00012 0.00000 -0.00548 -0.00546 1.11415 D37 -1.02137 -0.00009 0.00000 -0.00076 -0.00062 -1.02199 D38 1.09568 -0.00001 0.00000 -0.00119 -0.00106 1.09462 D39 3.13989 -0.00001 0.00000 -0.00074 -0.00058 3.13930 D40 1.14596 -0.00008 0.00000 0.00129 0.00125 1.14721 D41 2.97856 0.00011 0.00000 0.00726 0.00724 2.98580 D42 -0.58830 -0.00023 0.00000 0.00271 0.00271 -0.58559 D43 -1.74579 -0.00005 0.00000 -0.00110 -0.00112 -1.74692 D44 0.08680 0.00014 0.00000 0.00487 0.00486 0.09167 D45 2.80313 -0.00020 0.00000 0.00033 0.00034 2.80346 D46 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D47 -2.89250 0.00002 0.00000 -0.00251 -0.00250 -2.89500 D48 2.89258 -0.00002 0.00000 0.00238 0.00237 2.89495 D49 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D50 -1.21497 -0.00014 0.00000 -0.00167 -0.00168 -1.21665 D51 0.96303 -0.00016 0.00000 -0.00377 -0.00378 0.95925 D52 2.96329 -0.00016 0.00000 -0.00407 -0.00408 2.95921 D53 0.55732 0.00022 0.00000 -0.00267 -0.00268 0.55464 D54 2.73531 0.00020 0.00000 -0.00478 -0.00477 2.73054 D55 -1.54761 0.00020 0.00000 -0.00508 -0.00508 -1.55269 D56 -2.99684 -0.00011 0.00000 -0.00744 -0.00745 -3.00429 D57 -0.81884 -0.00014 0.00000 -0.00954 -0.00955 -0.82839 D58 1.18142 -0.00013 0.00000 -0.00985 -0.00985 1.17157 D59 -1.14601 0.00008 0.00000 -0.00131 -0.00127 -1.14728 D60 1.74577 0.00005 0.00000 0.00098 0.00100 1.74677 D61 -2.97856 -0.00011 0.00000 -0.00741 -0.00739 -2.98595 D62 -0.08678 -0.00014 0.00000 -0.00512 -0.00512 -0.09189 D63 0.58831 0.00023 0.00000 -0.00247 -0.00247 0.58585 D64 -2.80309 0.00020 0.00000 -0.00018 -0.00019 -2.80329 D65 -0.96323 0.00016 0.00000 0.00378 0.00379 -0.95944 D66 -2.96350 0.00016 0.00000 0.00408 0.00408 -2.95941 D67 1.21478 0.00014 0.00000 0.00165 0.00167 1.21645 D68 -2.73558 -0.00020 0.00000 0.00452 0.00452 -2.73106 D69 1.54734 -0.00020 0.00000 0.00481 0.00481 1.55215 D70 -0.55757 -0.00022 0.00000 0.00239 0.00239 -0.55517 D71 0.81859 0.00014 0.00000 0.00967 0.00967 0.82826 D72 -1.18168 0.00013 0.00000 0.00996 0.00996 -1.17172 D73 2.99660 0.00011 0.00000 0.00754 0.00755 3.00415 D74 0.00017 0.00000 0.00000 0.00015 0.00015 0.00032 D75 -2.17062 0.00007 0.00000 0.00242 0.00242 -2.16820 D76 2.09448 0.00007 0.00000 0.00232 0.00232 2.09680 D77 2.17098 -0.00007 0.00000 -0.00216 -0.00216 2.16883 D78 0.00020 0.00000 0.00000 0.00011 0.00011 0.00031 D79 -2.01789 0.00000 0.00000 0.00002 0.00001 -2.01788 D80 -2.09410 -0.00007 0.00000 -0.00203 -0.00203 -2.09613 D81 2.01829 0.00000 0.00000 0.00024 0.00024 2.01854 D82 0.00020 0.00000 0.00000 0.00014 0.00014 0.00035 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178835 0.001800 NO RMS Displacement 0.023904 0.001200 NO Predicted change in Energy=-9.465550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517532 -0.000175 0.222960 2 6 0 0.708473 -0.691024 -0.942122 3 6 0 0.708451 0.691288 -0.941778 4 1 0 3.540089 -0.000184 -0.184813 5 1 0 0.351888 -1.342170 -1.727634 6 1 0 0.352096 1.342684 -1.727199 7 1 0 2.548153 -0.000391 1.319590 8 8 0 1.815649 1.149480 -0.238258 9 8 0 1.815472 -1.149602 -0.238646 10 6 0 -0.729229 -0.706119 1.517706 11 6 0 -1.079565 -1.366581 0.353894 12 6 0 -1.078941 1.366490 0.354477 13 6 0 -0.728934 0.705371 1.518048 14 1 0 -0.244997 -1.246655 2.327593 15 1 0 -0.942553 -2.445306 0.296978 16 1 0 -0.941611 2.445205 0.298115 17 1 0 -0.244469 1.245324 2.328181 18 6 0 -2.114407 0.779497 -0.582773 19 1 0 -1.973428 1.173111 -1.598395 20 1 0 -3.103090 1.139733 -0.266417 21 6 0 -2.114586 -0.778730 -0.583286 22 1 0 -1.973382 -1.171722 -1.599120 23 1 0 -3.103469 -1.138934 -0.267508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259952 0.000000 3 C 2.259980 1.382312 0.000000 4 H 1.100865 3.011449 3.011528 0.000000 5 H 3.208703 1.080820 2.208995 3.787591 0.000000 6 H 3.208661 2.208918 1.080830 3.787552 2.684854 7 H 1.097057 2.996121 2.996115 1.801989 3.988674 8 O 1.423752 2.260247 1.389520 2.073229 3.251023 9 O 1.423780 1.389467 2.260258 2.073250 2.096723 10 C 3.565975 2.849206 3.173126 4.650161 3.479312 11 C 3.850106 2.309354 3.018376 4.847520 2.526344 12 C 3.849635 3.018176 2.308884 4.847068 3.703957 13 C 3.565752 3.173089 2.849038 4.649958 3.986860 14 H 3.689818 3.450923 3.918350 4.710918 4.100032 15 H 4.237490 2.709015 3.754804 5.128823 2.644153 16 H 4.236886 3.754584 2.708554 5.128234 4.485645 17 H 3.689427 3.918218 3.450746 4.710553 4.847722 18 C 4.765705 3.203157 2.846962 5.721853 3.448882 19 H 4.986246 3.331409 2.802816 5.811515 3.427891 20 H 5.755890 4.282086 3.896801 6.740764 4.497985 21 C 4.765784 2.847125 3.202969 5.721911 2.776778 22 H 4.986061 2.802689 3.330936 5.811293 2.335048 23 H 5.756126 3.897003 4.281950 6.740954 3.756697 6 7 8 9 10 6 H 0.000000 7 H 3.988664 0.000000 8 O 2.096726 2.070183 0.000000 9 O 3.250962 2.070170 2.299082 0.000000 10 C 3.987012 3.358353 3.605976 3.123612 0.000000 11 C 3.704149 3.994920 3.881169 2.963009 1.383259 12 C 2.526224 3.994448 2.962614 3.880740 2.402313 13 C 3.479428 3.358093 3.123580 3.605676 1.411490 14 H 4.847941 3.220393 4.070788 3.292496 1.087463 15 H 4.485786 4.382736 4.562526 3.093936 2.135523 16 H 2.644074 4.382101 3.093394 4.562045 3.385757 17 H 4.100181 3.219907 3.292399 4.070335 2.167946 18 C 2.776783 5.095751 3.962438 4.391332 2.921949 19 H 2.335253 5.507852 4.025871 4.647545 3.845728 20 H 3.756778 5.979285 4.918829 5.425318 3.496495 21 C 3.448689 5.095870 4.391331 3.962535 2.517669 22 H 3.427315 5.507737 4.647222 4.025766 3.388113 23 H 4.497784 5.979632 5.425442 4.919038 3.001889 11 12 13 14 15 11 C 0.000000 12 C 2.733071 0.000000 13 C 2.402328 1.383286 0.000000 14 H 2.146247 3.378932 2.167940 0.000000 15 H 1.088880 3.814669 3.385766 2.459013 0.000000 16 H 3.814690 1.088881 2.135530 4.270115 4.890511 17 H 3.378941 2.146284 1.087461 2.491979 4.270112 18 C 2.560057 1.514988 2.517633 4.008767 3.542112 19 H 3.325727 2.156666 3.388179 4.925051 4.212848 20 H 3.280404 2.129344 3.001599 4.537889 4.223487 21 C 1.514973 2.560064 2.922018 3.491065 2.219460 22 H 2.156651 3.325520 3.845629 4.290921 2.505956 23 H 2.129355 3.280660 3.496868 3.862256 2.587434 16 17 18 19 20 16 H 0.000000 17 H 2.459043 0.000000 18 C 2.219459 3.491034 0.000000 19 H 2.505917 4.290981 1.098315 0.000000 20 H 2.587459 3.861969 1.098792 1.746830 0.000000 21 C 3.542103 4.008837 1.558227 2.204553 2.181294 22 H 4.212625 4.924931 2.204564 2.344833 2.897440 23 H 4.223697 4.538300 2.181287 2.897207 2.278667 21 22 23 21 C 0.000000 22 H 1.098317 0.000000 23 H 1.098796 1.746816 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507057 -0.000085 0.327162 2 6 0 0.753201 -0.691084 -0.919389 3 6 0 0.753130 0.691228 -0.919166 4 1 0 3.547197 -0.000101 -0.033411 5 1 0 0.432935 -1.342307 -1.720332 6 1 0 0.433059 1.342547 -1.720122 7 1 0 2.487485 -0.000206 1.424045 8 8 0 1.826979 1.149511 -0.165778 9 8 0 1.826874 -1.149571 -0.165973 10 6 0 -0.795512 -0.706007 1.472104 11 6 0 -1.092231 -1.366579 0.293543 12 6 0 -1.091699 1.366492 0.293916 13 6 0 -0.795266 0.705482 1.472336 14 1 0 -0.348818 -1.246461 2.303340 15 1 0 -0.952733 -2.445305 0.243048 16 1 0 -0.951961 2.445206 0.243801 17 1 0 -0.348378 1.245518 2.303735 18 6 0 -2.083196 0.779389 -0.689665 19 1 0 -1.895918 1.172921 -1.697810 20 1 0 -3.085323 1.139625 -0.418896 21 6 0 -2.083315 -0.778837 -0.690051 22 1 0 -1.895784 -1.171912 -1.698329 23 1 0 -3.085599 -1.139042 -0.419804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293995 1.0021323 0.9342862 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8479131651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000044 0.002195 0.000021 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276665 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012925 -0.000002352 0.000305528 2 6 0.000082850 0.000197679 -0.000082515 3 6 0.000101317 -0.000197846 -0.000092819 4 1 -0.000007568 -0.000000281 -0.000180784 5 1 -0.000046198 -0.000071940 0.000102771 6 1 -0.000050119 0.000072957 0.000106698 7 1 0.000162786 0.000000162 -0.000376503 8 8 -0.000059981 -0.000157934 0.000188361 9 8 -0.000050052 0.000159505 0.000188306 10 6 -0.000113555 -0.000064761 -0.000094124 11 6 -0.000049855 -0.000024415 0.000084782 12 6 -0.000056564 0.000021891 0.000095572 13 6 -0.000114338 0.000068043 -0.000103104 14 1 0.000005096 -0.000015894 -0.000026648 15 1 0.000001049 0.000012334 -0.000033604 16 1 0.000003989 -0.000013118 -0.000035535 17 1 0.000005703 0.000016073 -0.000026648 18 6 0.000072132 -0.000079816 -0.000036380 19 1 -0.000024919 -0.000015346 0.000009663 20 1 0.000041544 -0.000015307 0.000016756 21 6 0.000066154 0.000079844 -0.000035662 22 1 -0.000024599 0.000015125 0.000009708 23 1 0.000042202 0.000015396 0.000016181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376503 RMS 0.000099507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371413 RMS 0.000069760 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41537 0.41725 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56189 0.56183 -0.17441 0.17430 0.15277 D29 R5 D42 D63 D53 1 -0.15271 -0.12459 0.11762 -0.11761 -0.11190 RFO step: Lambda0=2.216052055D-07 Lambda=-1.56491547D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942530 RMS(Int)= 0.00175886 Iteration 2 RMS(Cart)= 0.00212094 RMS(Int)= 0.00049850 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R2 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R3 2.69050 -0.00011 0.00000 -0.00247 -0.00257 2.68793 R4 2.69055 -0.00012 0.00000 -0.00296 -0.00303 2.68752 R5 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R6 2.04245 -0.00002 0.00000 0.00063 0.00063 2.04308 R7 2.62571 0.00005 0.00000 0.00046 0.00051 2.62622 R8 4.36405 0.00002 0.00000 -0.00649 -0.00652 4.35752 R9 2.04247 -0.00002 0.00000 0.00048 0.00048 2.04295 R10 2.62581 0.00005 0.00000 -0.00040 -0.00038 2.62543 R11 4.36316 0.00002 0.00000 0.00049 0.00045 4.36361 R12 2.61398 -0.00014 0.00000 0.00020 0.00012 2.61410 R13 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R14 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R15 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R16 2.86288 -0.00005 0.00000 -0.00001 0.00011 2.86299 R17 2.61403 -0.00015 0.00000 -0.00021 -0.00029 2.61374 R18 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R19 2.86291 -0.00005 0.00000 -0.00027 -0.00016 2.86276 R20 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R21 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R22 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07627 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R25 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A3 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91822 A4 1.91531 0.00006 0.00000 -0.00222 -0.00152 1.91379 A5 1.91526 0.00006 0.00000 -0.00175 -0.00105 1.91421 A6 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A7 2.21759 0.00009 0.00000 0.00022 0.00046 2.21805 A8 1.90702 -0.00006 0.00000 -0.00101 -0.00189 1.90513 A9 1.86751 0.00000 0.00000 0.00098 0.00100 1.86851 A10 2.01748 -0.00004 0.00000 0.00371 0.00418 2.02166 A11 1.54698 -0.00014 0.00000 0.00022 0.00011 1.54709 A12 1.80923 0.00018 0.00000 -0.00674 -0.00621 1.80302 A13 2.21743 0.00009 0.00000 0.00149 0.00173 2.21916 A14 1.90695 -0.00005 0.00000 -0.00043 -0.00133 1.90563 A15 1.86773 0.00000 0.00000 -0.00079 -0.00076 1.86697 A16 2.01740 -0.00004 0.00000 0.00439 0.00486 2.02226 A17 1.54729 -0.00014 0.00000 -0.00221 -0.00232 1.54497 A18 1.80922 0.00017 0.00000 -0.00688 -0.00635 1.80287 A19 1.86561 0.00011 0.00000 0.00166 -0.00180 1.86381 A20 1.86560 0.00010 0.00000 0.00175 -0.00166 1.86395 A21 2.06886 0.00000 0.00000 -0.00038 -0.00030 2.06856 A22 2.09676 -0.00003 0.00000 0.00049 0.00045 2.09721 A23 2.09069 0.00002 0.00000 0.00053 0.00047 2.09116 A24 1.70762 0.00006 0.00000 -0.00215 -0.00203 1.70559 A25 1.73457 0.00000 0.00000 0.00165 0.00168 1.73625 A26 1.63914 -0.00007 0.00000 0.00292 0.00275 1.64189 A27 2.07730 0.00002 0.00000 -0.00020 -0.00030 2.07700 A28 2.10393 -0.00002 0.00000 0.00026 0.00023 2.10415 A29 2.02421 0.00000 0.00000 -0.00102 -0.00087 2.02334 A30 1.70783 0.00006 0.00000 -0.00378 -0.00366 1.70417 A31 1.73454 0.00000 0.00000 0.00172 0.00175 1.73629 A32 1.63933 -0.00007 0.00000 0.00143 0.00126 1.64059 A33 2.07727 0.00002 0.00000 0.00003 -0.00008 2.07720 A34 2.10383 -0.00002 0.00000 0.00111 0.00108 2.10491 A35 2.02419 0.00000 0.00000 -0.00081 -0.00066 2.02353 A36 2.06881 0.00001 0.00000 0.00006 0.00014 2.06895 A37 2.09070 0.00002 0.00000 0.00042 0.00036 2.09107 A38 2.09678 -0.00003 0.00000 0.00030 0.00025 2.09704 A39 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A40 1.88583 -0.00003 0.00000 0.00017 0.00019 1.88601 A41 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A42 1.83821 0.00001 0.00000 -0.00021 -0.00021 1.83800 A43 1.93702 -0.00001 0.00000 0.00000 0.00004 1.93706 A44 1.90481 0.00000 0.00000 0.00025 0.00024 1.90505 A45 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A46 1.92355 0.00002 0.00000 -0.00018 -0.00016 1.92338 A47 1.88585 -0.00002 0.00000 -0.00010 -0.00009 1.88577 A48 1.93703 -0.00001 0.00000 -0.00011 -0.00007 1.93696 A49 1.90480 0.00000 0.00000 0.00037 0.00035 1.90515 A50 1.83818 0.00001 0.00000 0.00003 0.00002 1.83821 D1 2.09969 -0.00019 0.00000 -0.13437 -0.13475 1.96494 D2 -2.06873 -0.00016 0.00000 -0.13530 -0.13488 -2.20361 D3 0.01528 -0.00011 0.00000 -0.13836 -0.13827 -0.12299 D4 -2.09957 0.00019 0.00000 0.13330 0.13368 -1.96589 D5 2.06888 0.00016 0.00000 0.13393 0.13350 2.20238 D6 -0.01515 0.00010 0.00000 0.13729 0.13719 0.12204 D7 -0.00038 0.00000 0.00000 0.00307 0.00307 0.00269 D8 -2.56299 0.00003 0.00000 -0.00840 -0.00820 -2.57119 D9 1.77197 -0.00014 0.00000 0.00015 0.00013 1.77210 D10 2.56282 -0.00003 0.00000 0.00965 0.00945 2.57227 D11 0.00021 0.00000 0.00000 -0.00182 -0.00182 -0.00161 D12 -1.94802 -0.00018 0.00000 0.00674 0.00651 -1.94151 D13 -1.77220 0.00015 0.00000 0.00186 0.00188 -1.77032 D14 1.94837 0.00018 0.00000 -0.00961 -0.00939 1.93898 D15 0.00014 0.00000 0.00000 -0.00106 -0.00106 -0.00091 D16 0.00935 -0.00006 0.00000 -0.08470 -0.08460 -0.07526 D17 2.64604 -0.00005 0.00000 -0.08002 -0.08011 2.56592 D18 -1.97699 -0.00013 0.00000 -0.08210 -0.08194 -2.05893 D19 -0.99284 0.00003 0.00000 -0.00059 -0.00043 -0.99327 D20 -3.10943 0.00000 0.00000 -0.00021 0.00001 -3.10942 D21 1.12909 0.00001 0.00000 -0.00008 0.00003 1.12911 D22 3.04689 -0.00001 0.00000 -0.00111 -0.00117 3.04572 D23 0.93030 -0.00004 0.00000 -0.00073 -0.00073 0.92957 D24 -1.11436 -0.00003 0.00000 -0.00060 -0.00072 -1.11508 D25 1.02173 0.00005 0.00000 -0.00438 -0.00495 1.01678 D26 -1.09486 0.00002 0.00000 -0.00400 -0.00451 -1.09936 D27 -3.13952 0.00003 0.00000 -0.00387 -0.00450 3.13917 D28 -0.00967 0.00007 0.00000 0.08758 0.08747 0.07780 D29 -2.64582 0.00005 0.00000 0.07841 0.07848 -2.56735 D30 1.97688 0.00013 0.00000 0.08313 0.08297 2.05985 D31 0.99260 -0.00003 0.00000 0.00240 0.00224 0.99484 D32 3.10921 0.00000 0.00000 0.00183 0.00160 3.11081 D33 -1.12930 -0.00001 0.00000 0.00160 0.00149 -1.12781 D34 -3.04714 0.00001 0.00000 0.00300 0.00306 -3.04408 D35 -0.93053 0.00004 0.00000 0.00243 0.00242 -0.92811 D36 1.11415 0.00003 0.00000 0.00219 0.00231 1.11645 D37 -1.02199 -0.00005 0.00000 0.00633 0.00691 -1.01508 D38 1.09462 -0.00002 0.00000 0.00576 0.00627 1.10089 D39 3.13930 -0.00003 0.00000 0.00552 0.00616 -3.13773 D40 1.14721 -0.00004 0.00000 0.00210 0.00196 1.14917 D41 2.98580 0.00000 0.00000 0.00267 0.00261 2.98841 D42 -0.58559 0.00000 0.00000 -0.00008 -0.00009 -0.58568 D43 -1.74692 -0.00003 0.00000 -0.00084 -0.00093 -1.74785 D44 0.09167 0.00001 0.00000 -0.00027 -0.00028 0.09139 D45 2.80346 0.00002 0.00000 -0.00302 -0.00298 2.80048 D46 -0.00006 0.00000 0.00000 0.00059 0.00059 0.00053 D47 -2.89500 0.00002 0.00000 -0.00295 -0.00290 -2.89790 D48 2.89495 -0.00002 0.00000 0.00352 0.00347 2.89842 D49 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D50 -1.21665 -0.00003 0.00000 0.00198 0.00192 -1.21473 D51 0.95925 -0.00002 0.00000 0.00170 0.00167 0.96092 D52 2.95921 -0.00001 0.00000 0.00159 0.00156 2.96077 D53 0.55464 0.00000 0.00000 0.00130 0.00127 0.55590 D54 2.73054 0.00001 0.00000 0.00102 0.00102 2.73155 D55 -1.55269 0.00001 0.00000 0.00090 0.00091 -1.55178 D56 -3.00429 0.00001 0.00000 -0.00120 -0.00123 -3.00552 D57 -0.82839 0.00002 0.00000 -0.00148 -0.00148 -0.82987 D58 1.17157 0.00002 0.00000 -0.00159 -0.00159 1.16998 D59 -1.14728 0.00004 0.00000 -0.00170 -0.00156 -1.14884 D60 1.74677 0.00003 0.00000 0.00187 0.00196 1.74873 D61 -2.98595 0.00000 0.00000 -0.00142 -0.00136 -2.98731 D62 -0.09189 -0.00001 0.00000 0.00215 0.00216 -0.08974 D63 0.58585 0.00000 0.00000 -0.00209 -0.00208 0.58376 D64 -2.80329 -0.00002 0.00000 0.00148 0.00143 -2.80185 D65 -0.95944 0.00002 0.00000 -0.00013 -0.00009 -0.95953 D66 -2.95941 0.00002 0.00000 0.00015 0.00017 -2.95924 D67 1.21645 0.00003 0.00000 -0.00029 -0.00023 1.21622 D68 -2.73106 -0.00001 0.00000 0.00323 0.00323 -2.72783 D69 1.55215 -0.00001 0.00000 0.00351 0.00350 1.55565 D70 -0.55517 0.00000 0.00000 0.00306 0.00309 -0.55208 D71 0.82826 -0.00002 0.00000 0.00240 0.00241 0.83067 D72 -1.17172 -0.00002 0.00000 0.00268 0.00268 -1.16904 D73 3.00415 -0.00001 0.00000 0.00223 0.00227 3.00642 D74 0.00032 0.00000 0.00000 -0.00256 -0.00255 -0.00224 D75 -2.16820 -0.00003 0.00000 -0.00224 -0.00225 -2.17045 D76 2.09680 -0.00002 0.00000 -0.00243 -0.00245 2.09435 D77 2.16883 0.00003 0.00000 -0.00285 -0.00284 2.16599 D78 0.00031 0.00000 0.00000 -0.00253 -0.00253 -0.00222 D79 -2.01788 0.00000 0.00000 -0.00272 -0.00273 -2.02061 D80 -2.09613 0.00002 0.00000 -0.00295 -0.00293 -2.09907 D81 2.01854 0.00000 0.00000 -0.00263 -0.00263 2.01591 D82 0.00035 0.00000 0.00000 -0.00283 -0.00283 -0.00248 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300868 0.001800 NO RMS Displacement 0.039311 0.001200 NO Predicted change in Energy=-9.007974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554144 -0.001272 0.197217 2 6 0 0.711805 -0.690847 -0.910251 3 6 0 0.713095 0.691452 -0.909879 4 1 0 3.526767 -0.001028 -0.322968 5 1 0 0.367560 -1.342242 -1.701497 6 1 0 0.368252 1.344833 -1.699129 7 1 0 2.707365 -0.002032 1.282172 8 8 0 1.803419 1.146779 -0.179073 9 8 0 1.802971 -1.148089 -0.181107 10 6 0 -0.757870 -0.705615 1.524489 11 6 0 -1.093155 -1.365908 0.356081 12 6 0 -1.095138 1.366737 0.357532 13 6 0 -0.758637 0.705684 1.524937 14 1 0 -0.285992 -1.246209 2.341346 15 1 0 -0.956910 -2.444911 0.301661 16 1 0 -0.959079 2.445776 0.303566 17 1 0 -0.287319 1.246188 2.342196 18 6 0 -2.116681 0.779212 -0.594415 19 1 0 -1.960533 1.172275 -1.608088 20 1 0 -3.109872 1.139829 -0.293242 21 6 0 -2.116814 -0.778700 -0.593984 22 1 0 -1.962980 -1.172242 -1.607805 23 1 0 -3.109254 -1.139078 -0.290168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257479 0.000000 3 C 2.257208 1.382300 0.000000 4 H 1.102991 2.957154 2.956474 0.000000 5 H 3.191311 1.081152 2.209517 3.698620 0.000000 6 H 3.191591 2.210056 1.081082 3.698835 2.687076 7 H 1.095721 3.043591 3.043538 1.802192 4.021583 8 O 1.422394 2.259006 1.389318 2.075595 3.251875 9 O 1.422174 1.389735 2.258948 2.075415 2.099925 10 C 3.636920 2.843963 3.168862 4.718862 3.475467 11 C 3.897468 2.305903 3.016277 4.864945 2.523465 12 C 3.900565 3.017609 2.309122 4.867840 3.703734 13 C 3.638288 3.169012 2.845088 4.720051 3.983992 14 H 3.770083 3.446290 3.914482 4.815203 4.096454 15 H 4.278993 2.707413 3.754134 5.144520 2.642488 16 H 4.282766 3.755477 2.710400 5.148029 4.486572 17 H 3.772400 3.915197 3.447398 4.817250 4.845646 18 C 4.801296 3.203305 2.848659 5.703593 3.449297 19 H 5.001864 3.331604 2.804813 5.756616 3.428051 20 H 5.798598 4.282206 3.898251 6.734049 4.498487 21 C 4.800858 2.847600 3.204610 5.703352 2.777819 22 H 5.003367 2.805851 3.334942 5.758461 2.338609 23 H 5.797088 3.896911 4.283135 6.732980 3.757840 6 7 8 9 10 6 H 0.000000 7 H 4.021648 0.000000 8 O 2.099880 2.066912 0.000000 9 O 3.252302 2.067018 2.294869 0.000000 10 C 3.982989 3.544235 3.590778 3.108496 0.000000 11 C 3.702394 4.142675 3.871708 2.953567 1.383322 12 C 2.524251 4.145783 2.956004 3.874728 2.402120 13 C 3.474621 3.545838 3.108431 3.592895 1.411299 14 H 4.844272 3.410280 4.055187 3.276609 1.087275 15 H 4.485686 4.511760 4.555300 3.087354 2.135433 16 H 2.642852 4.515777 3.090587 4.558474 3.385616 17 H 4.095340 3.413186 3.276868 4.058193 2.167855 18 C 2.777627 5.234821 3.959141 4.387367 2.922471 19 H 2.336943 5.614434 4.026173 4.645893 3.845244 20 H 3.757112 6.134006 4.914622 5.420624 3.498817 21 C 3.450549 5.234107 4.387236 3.958740 2.517935 22 H 3.432004 5.615468 4.648106 4.027212 3.388406 23 H 4.499782 6.131736 5.419580 4.913444 3.001646 11 12 13 14 15 11 C 0.000000 12 C 2.732646 0.000000 13 C 2.402003 1.383134 0.000000 14 H 2.146420 3.379013 2.167903 0.000000 15 H 1.088931 3.814563 3.385552 2.459133 0.000000 16 H 3.814403 1.088921 2.135379 4.270403 4.890687 17 H 3.378915 2.146158 1.087289 2.492397 4.270403 18 C 2.559803 1.514906 2.518202 4.009047 3.541609 19 H 3.324557 2.156475 3.387935 4.924549 4.211702 20 H 3.281385 2.129354 3.003758 4.539662 4.223685 21 C 1.515030 2.559707 2.921962 3.490937 2.218967 22 H 2.156606 3.325975 3.845922 4.291102 2.505578 23 H 2.129259 3.279526 3.496162 3.860978 2.586125 16 17 18 19 20 16 H 0.000000 17 H 2.458919 0.000000 18 C 2.218974 3.491177 0.000000 19 H 2.505821 4.290670 1.098368 0.000000 20 H 2.586038 3.863114 1.098716 1.746669 0.000000 21 C 3.541636 4.008537 1.557912 2.204344 2.181138 22 H 4.213218 4.925358 2.204259 2.344518 2.896396 23 H 4.222198 4.536755 2.181194 2.898073 2.278909 21 22 23 21 C 0.000000 22 H 1.098350 0.000000 23 H 1.098688 1.746772 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552049 0.000560 0.276437 2 6 0 0.755772 -0.691609 -0.902758 3 6 0 0.756291 0.690690 -0.904224 4 1 0 3.544665 0.000689 -0.204502 5 1 0 0.443747 -1.344274 -1.706225 6 1 0 0.442876 1.342802 -1.707505 7 1 0 2.661833 0.001350 1.366644 8 8 0 1.816319 1.147653 -0.131094 9 8 0 1.817206 -1.147216 -0.130007 10 6 0 -0.809930 -0.703987 1.471384 11 6 0 -1.097938 -1.366052 0.291426 12 6 0 -1.101470 1.366591 0.289060 13 6 0 -0.811485 0.707310 1.469871 14 1 0 -0.370745 -1.243199 2.307168 15 1 0 -0.959039 -2.445045 0.243963 16 1 0 -0.963955 2.445638 0.239094 17 1 0 -0.373467 1.249195 2.304556 18 6 0 -2.083872 0.777174 -0.702108 19 1 0 -1.887592 1.168967 -1.709275 20 1 0 -3.088492 1.137598 -0.441321 21 6 0 -2.083170 -0.780736 -0.699553 22 1 0 -1.888767 -1.175548 -1.705885 23 1 0 -3.086752 -1.141302 -0.435108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399337 0.9975040 0.9284136 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5639166988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000610 0.000519 -0.000233 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423923 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053791 0.000030071 0.000165700 2 6 -0.000036856 -0.000042242 -0.000629634 3 6 -0.000206314 0.000038758 -0.000551409 4 1 -0.000221237 0.000005790 -0.000313877 5 1 -0.000206987 0.000013558 0.000094898 6 1 -0.000181336 -0.000021216 0.000068735 7 1 -0.000088659 -0.000004651 -0.000217046 8 8 0.000240803 0.000456654 0.000786533 9 8 0.000120115 -0.000481462 0.000790358 10 6 -0.000102023 -0.000197288 -0.000169327 11 6 -0.000050133 -0.000038586 0.000177029 12 6 0.000010531 0.000062893 0.000107473 13 6 -0.000112579 0.000177344 -0.000106124 14 1 0.000137974 0.000004860 -0.000062727 15 1 0.000048205 0.000015580 -0.000020167 16 1 0.000023299 -0.000009764 -0.000004501 17 1 0.000130144 -0.000003872 -0.000060964 18 6 0.000181188 -0.000075533 -0.000064568 19 1 0.000008771 -0.000021548 0.000006684 20 1 0.000008749 0.000024191 0.000032184 21 6 0.000232335 0.000068661 -0.000068496 22 1 0.000007254 0.000021369 0.000004868 23 1 0.000002965 -0.000023567 0.000034377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790358 RMS 0.000214337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473320 RMS 0.000106886 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11873 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35269 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39098 Eigenvalues --- 0.41534 0.41664 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56177 0.56173 -0.17477 0.17474 0.15244 D29 R5 D63 D42 D70 1 -0.15225 -0.12435 -0.11768 0.11765 0.11196 RFO step: Lambda0=6.005671172D-09 Lambda=-4.54770412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05922488 RMS(Int)= 0.03299913 Iteration 2 RMS(Cart)= 0.04472851 RMS(Int)= 0.00462866 Iteration 3 RMS(Cart)= 0.00278017 RMS(Int)= 0.00391225 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00391225 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00391225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08435 -0.00005 0.00000 0.00950 0.00950 2.09385 R2 2.07061 -0.00023 0.00000 -0.00724 -0.00724 2.06338 R3 2.68793 0.00005 0.00000 -0.00705 -0.00748 2.68046 R4 2.68752 0.00009 0.00000 -0.00293 -0.00382 2.68370 R5 2.61217 0.00020 0.00000 0.00171 0.00120 2.61336 R6 2.04308 -0.00001 0.00000 0.00069 0.00069 2.04377 R7 2.62622 0.00040 0.00000 0.00352 0.00350 2.62971 R8 4.35752 -0.00028 0.00000 0.00686 0.00643 4.36395 R9 2.04295 -0.00001 0.00000 0.00190 0.00190 2.04485 R10 2.62543 0.00047 0.00000 0.01081 0.01135 2.63678 R11 4.36361 -0.00028 0.00000 -0.04782 -0.04818 4.31543 R12 2.61410 -0.00018 0.00000 -0.00285 -0.00331 2.61079 R13 2.66697 0.00019 0.00000 -0.00037 -0.00133 2.66564 R14 2.05465 0.00001 0.00000 -0.00072 -0.00072 2.05393 R15 2.05778 -0.00001 0.00000 0.00003 0.00003 2.05782 R16 2.86299 -0.00011 0.00000 -0.00190 -0.00102 2.86197 R17 2.61374 -0.00013 0.00000 0.00045 -0.00002 2.61373 R18 2.05776 -0.00001 0.00000 0.00023 0.00023 2.05800 R19 2.86276 -0.00009 0.00000 0.00028 0.00119 2.86395 R20 2.05468 0.00001 0.00000 -0.00097 -0.00097 2.05371 R21 2.07561 -0.00001 0.00000 0.00007 0.00007 2.07568 R22 2.07627 0.00001 0.00000 -0.00013 -0.00013 2.07614 R23 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94585 R24 2.07558 -0.00001 0.00000 0.00030 0.00030 2.07588 R25 2.07622 0.00001 0.00000 0.00038 0.00038 2.07660 A1 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 A2 1.91821 -0.00018 0.00000 0.00561 0.01015 1.92836 A3 1.91822 -0.00017 0.00000 0.00555 0.01012 1.92834 A4 1.91379 -0.00014 0.00000 -0.00398 0.00209 1.91588 A5 1.91421 -0.00014 0.00000 -0.00801 -0.00193 1.91228 A6 1.87728 0.00041 0.00000 -0.00752 -0.02917 1.84811 A7 2.21805 -0.00001 0.00000 0.00889 0.01013 2.22818 A8 1.90513 0.00006 0.00000 -0.00287 -0.01030 1.89483 A9 1.86851 0.00001 0.00000 -0.00605 -0.00571 1.86281 A10 2.02166 0.00005 0.00000 0.02115 0.02453 2.04620 A11 1.54709 -0.00002 0.00000 -0.01126 -0.01165 1.53544 A12 1.80302 -0.00020 0.00000 -0.03202 -0.02766 1.77536 A13 2.21916 -0.00002 0.00000 -0.00121 0.00020 2.21936 A14 1.90563 0.00005 0.00000 -0.00777 -0.01458 1.89105 A15 1.86697 0.00001 0.00000 0.00804 0.00823 1.87520 A16 2.02226 0.00006 0.00000 0.01568 0.01935 2.04161 A17 1.54497 -0.00001 0.00000 0.00731 0.00678 1.55174 A18 1.80287 -0.00018 0.00000 -0.02921 -0.02460 1.77827 A19 1.86381 -0.00027 0.00000 -0.01812 -0.04370 1.82011 A20 1.86395 -0.00027 0.00000 -0.01943 -0.04615 1.81779 A21 2.06856 0.00002 0.00000 0.00162 0.00227 2.07083 A22 2.09721 -0.00004 0.00000 -0.00075 -0.00105 2.09616 A23 2.09116 0.00000 0.00000 -0.00098 -0.00140 2.08976 A24 1.70559 -0.00004 0.00000 -0.01766 -0.01684 1.68876 A25 1.73625 -0.00001 0.00000 0.00050 0.00081 1.73706 A26 1.64189 -0.00005 0.00000 0.00087 -0.00038 1.64151 A27 2.07700 0.00001 0.00000 0.00018 -0.00061 2.07639 A28 2.10415 0.00000 0.00000 0.00618 0.00577 2.10992 A29 2.02334 0.00003 0.00000 0.00073 0.00183 2.02517 A30 1.70417 -0.00004 0.00000 -0.00520 -0.00438 1.69979 A31 1.73629 0.00000 0.00000 0.00094 0.00122 1.73751 A32 1.64059 -0.00005 0.00000 0.01147 0.01023 1.65082 A33 2.07720 0.00001 0.00000 -0.00173 -0.00243 2.07476 A34 2.10491 -0.00001 0.00000 0.00016 -0.00022 2.10469 A35 2.02353 0.00004 0.00000 -0.00128 -0.00018 2.02335 A36 2.06895 0.00001 0.00000 -0.00182 -0.00120 2.06775 A37 2.09107 0.00001 0.00000 -0.00007 -0.00049 2.09058 A38 2.09704 -0.00003 0.00000 0.00060 0.00031 2.09734 A39 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A40 1.88601 -0.00004 0.00000 -0.00012 -0.00003 1.88598 A41 1.96894 0.00003 0.00000 -0.00023 -0.00052 1.96842 A42 1.83800 0.00001 0.00000 0.00084 0.00079 1.83879 A43 1.93706 -0.00001 0.00000 -0.00061 -0.00035 1.93671 A44 1.90505 0.00000 0.00000 0.00133 0.00125 1.90630 A45 1.96894 0.00004 0.00000 -0.00008 -0.00042 1.96852 A46 1.92338 0.00000 0.00000 -0.00114 -0.00104 1.92234 A47 1.88577 -0.00004 0.00000 0.00157 0.00168 1.88745 A48 1.93696 -0.00001 0.00000 0.00024 0.00050 1.93746 A49 1.90515 -0.00001 0.00000 0.00028 0.00020 1.90536 A50 1.83821 0.00002 0.00000 -0.00086 -0.00091 1.83730 D1 1.96494 -0.00021 0.00000 -0.36983 -0.37265 1.59229 D2 -2.20361 -0.00013 0.00000 -0.35897 -0.35521 -2.55882 D3 -0.12299 -0.00014 0.00000 -0.37524 -0.37310 -0.49610 D4 -1.96589 0.00022 0.00000 0.37839 0.38116 -1.58473 D5 2.20238 0.00014 0.00000 0.37015 0.36640 2.56878 D6 0.12204 0.00015 0.00000 0.38384 0.38163 0.50367 D7 0.00269 -0.00002 0.00000 -0.02527 -0.02523 -0.02253 D8 -2.57119 -0.00021 0.00000 -0.04273 -0.04014 -2.61133 D9 1.77210 -0.00003 0.00000 -0.00935 -0.00913 1.76297 D10 2.57227 0.00021 0.00000 0.03198 0.02958 2.60185 D11 -0.00161 0.00002 0.00000 0.01452 0.01466 0.01305 D12 -1.94151 0.00020 0.00000 0.04790 0.04567 -1.89583 D13 -1.77032 0.00001 0.00000 -0.00933 -0.00950 -1.77982 D14 1.93898 -0.00018 0.00000 -0.02679 -0.02441 1.91457 D15 -0.00091 0.00000 0.00000 0.00659 0.00660 0.00568 D16 -0.07526 -0.00008 0.00000 -0.24802 -0.24418 -0.31943 D17 2.56592 0.00009 0.00000 -0.20132 -0.19962 2.36631 D18 -2.05893 -0.00002 0.00000 -0.22452 -0.22091 -2.27984 D19 -0.99327 0.00000 0.00000 -0.01059 -0.00939 -1.00266 D20 -3.10942 0.00001 0.00000 -0.00601 -0.00437 -3.11379 D21 1.12911 -0.00002 0.00000 -0.00704 -0.00630 1.12281 D22 3.04572 0.00002 0.00000 -0.01458 -0.01475 3.03098 D23 0.92957 0.00002 0.00000 -0.01000 -0.00973 0.91984 D24 -1.11508 0.00000 0.00000 -0.01103 -0.01166 -1.12674 D25 1.01678 -0.00002 0.00000 -0.03068 -0.03504 0.98174 D26 -1.09936 -0.00001 0.00000 -0.02610 -0.03003 -1.12939 D27 3.13917 -0.00003 0.00000 -0.02712 -0.03195 3.10721 D28 0.07780 0.00006 0.00000 0.22517 0.22163 0.29942 D29 -2.56735 -0.00009 0.00000 0.21495 0.21394 -2.35340 D30 2.05985 0.00000 0.00000 0.21702 0.21374 2.27358 D31 0.99484 -0.00001 0.00000 -0.00073 -0.00196 0.99289 D32 3.11081 0.00000 0.00000 -0.00374 -0.00540 3.10542 D33 -1.12781 0.00002 0.00000 -0.00234 -0.00305 -1.13086 D34 -3.04408 -0.00002 0.00000 0.00237 0.00264 -3.04144 D35 -0.92811 -0.00002 0.00000 -0.00064 -0.00080 -0.92891 D36 1.11645 0.00000 0.00000 0.00077 0.00154 1.11800 D37 -1.01508 0.00002 0.00000 0.01781 0.02200 -0.99307 D38 1.10089 0.00002 0.00000 0.01480 0.01856 1.11946 D39 -3.13773 0.00005 0.00000 0.01621 0.02091 -3.11682 D40 1.14917 0.00001 0.00000 0.00528 0.00411 1.15328 D41 2.98841 -0.00002 0.00000 -0.00488 -0.00535 2.98306 D42 -0.58568 0.00010 0.00000 0.01376 0.01374 -0.57194 D43 -1.74785 0.00005 0.00000 0.00590 0.00513 -1.74272 D44 0.09139 0.00002 0.00000 -0.00426 -0.00433 0.08706 D45 2.80048 0.00014 0.00000 0.01438 0.01476 2.81524 D46 0.00053 -0.00001 0.00000 -0.00569 -0.00569 -0.00516 D47 -2.89790 0.00004 0.00000 0.00013 0.00051 -2.89739 D48 2.89842 -0.00005 0.00000 -0.00628 -0.00666 2.89176 D49 -0.00001 0.00000 0.00000 -0.00045 -0.00046 -0.00047 D50 -1.21473 -0.00001 0.00000 -0.00044 -0.00077 -1.21550 D51 0.96092 0.00001 0.00000 -0.00106 -0.00121 0.95971 D52 2.96077 0.00000 0.00000 -0.00181 -0.00191 2.95886 D53 0.55590 -0.00008 0.00000 -0.01950 -0.01976 0.53614 D54 2.73155 -0.00007 0.00000 -0.02012 -0.02020 2.71135 D55 -1.55178 -0.00007 0.00000 -0.02087 -0.02090 -1.57268 D56 -3.00552 0.00002 0.00000 -0.00159 -0.00181 -3.00733 D57 -0.82987 0.00004 0.00000 -0.00221 -0.00226 -0.83213 D58 1.16998 0.00003 0.00000 -0.00296 -0.00295 1.16702 D59 -1.14884 0.00000 0.00000 -0.00740 -0.00630 -1.15513 D60 1.74873 -0.00005 0.00000 -0.01334 -0.01263 1.73610 D61 -2.98731 0.00001 0.00000 -0.00482 -0.00436 -2.99167 D62 -0.08974 -0.00003 0.00000 -0.01077 -0.01069 -0.10043 D63 0.58376 -0.00009 0.00000 0.00300 0.00305 0.58681 D64 -2.80185 -0.00013 0.00000 -0.00294 -0.00328 -2.80514 D65 -0.95953 -0.00001 0.00000 -0.00663 -0.00647 -0.96600 D66 -2.95924 -0.00001 0.00000 -0.00698 -0.00686 -2.96610 D67 1.21622 0.00000 0.00000 -0.00843 -0.00807 1.20814 D68 -2.72783 0.00007 0.00000 -0.00762 -0.00759 -2.73541 D69 1.55565 0.00007 0.00000 -0.00797 -0.00798 1.54767 D70 -0.55208 0.00008 0.00000 -0.00942 -0.00919 -0.56127 D71 0.83067 -0.00003 0.00000 0.00009 0.00015 0.83082 D72 -1.16904 -0.00002 0.00000 -0.00026 -0.00025 -1.16929 D73 3.00642 -0.00001 0.00000 -0.00171 -0.00146 3.00496 D74 -0.00224 0.00000 0.00000 0.01645 0.01644 0.01420 D75 -2.17045 -0.00002 0.00000 0.01783 0.01774 -2.15271 D76 2.09435 -0.00003 0.00000 0.01858 0.01843 2.11278 D77 2.16599 0.00002 0.00000 0.01438 0.01446 2.18045 D78 -0.00222 0.00000 0.00000 0.01575 0.01576 0.01354 D79 -2.02061 -0.00001 0.00000 0.01650 0.01645 -2.00416 D80 -2.09907 0.00003 0.00000 0.01583 0.01596 -2.08311 D81 2.01591 0.00001 0.00000 0.01721 0.01726 2.03317 D82 -0.00248 0.00000 0.00000 0.01796 0.01795 0.01547 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.688172 0.001800 NO RMS Displacement 0.101032 0.001200 NO Predicted change in Energy=-4.876597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609140 0.005942 0.130291 2 6 0 0.730443 -0.691152 -0.820633 3 6 0 0.721443 0.691751 -0.819365 4 1 0 3.384494 0.003337 -0.661239 5 1 0 0.417367 -1.353332 -1.616362 6 1 0 0.415625 1.344145 -1.626689 7 1 0 3.071530 0.007493 1.119442 8 8 0 1.764204 1.137058 -0.006169 9 8 0 1.764174 -1.128263 0.002071 10 6 0 -0.826153 -0.708094 1.539306 11 6 0 -1.131527 -1.369166 0.365223 12 6 0 -1.114866 1.363183 0.360507 13 6 0 -0.820253 0.702490 1.539371 14 1 0 -0.378488 -1.249088 2.368918 15 1 0 -0.993335 -2.448199 0.316221 16 1 0 -0.975355 2.442225 0.313363 17 1 0 -0.368723 1.240360 2.368767 18 6 0 -2.110251 0.780104 -0.622384 19 1 0 -1.923422 1.176151 -1.629724 20 1 0 -3.110923 1.141667 -0.348609 21 6 0 -2.111342 -0.778765 -0.627282 22 1 0 -1.911468 -1.169564 -1.634279 23 1 0 -3.117171 -1.139692 -0.371154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218040 0.000000 3 C 2.221616 1.382933 0.000000 4 H 1.108016 2.748037 2.755133 0.000000 5 H 3.114851 1.081519 2.215859 3.399508 0.000000 6 H 3.112759 2.211622 1.082088 3.397652 2.697497 7 H 1.091892 3.119725 3.122514 1.807979 4.047352 8 O 1.418436 2.252635 1.395326 2.083214 3.257105 9 O 1.420151 1.391585 2.252664 2.084690 2.117516 10 C 3.781060 2.827117 3.149278 4.803965 3.452668 11 C 3.992331 2.309305 3.013989 4.830304 2.515155 12 C 3.970305 3.003423 2.283627 4.810134 3.692587 13 C 3.772456 3.149050 2.817904 4.797020 3.964437 14 H 3.938587 3.422609 3.891253 4.991036 4.065305 15 H 4.362935 2.711284 3.753573 5.111833 2.631290 16 H 4.337925 3.743494 2.688188 5.089824 4.479929 17 H 3.924567 3.887309 3.413739 4.979738 4.819380 18 C 4.841332 3.205221 2.839912 5.549513 3.453750 19 H 5.001115 3.344315 2.808315 5.521542 3.446411 20 H 5.851353 4.282304 3.887296 6.601816 4.503448 21 C 4.844857 2.849703 3.197497 5.551311 2.775388 22 H 4.993137 2.805457 3.325778 5.510872 2.336142 23 H 5.861277 3.899661 4.276686 6.607747 3.753551 6 7 8 9 10 6 H 0.000000 7 H 4.047432 0.000000 8 O 2.118403 2.062043 0.000000 9 O 3.253344 2.060980 2.265335 0.000000 10 C 3.972056 3.985008 3.535962 3.041287 0.000000 11 C 3.704518 4.486616 3.847642 2.928310 1.381572 12 C 2.508329 4.465399 2.911122 3.824219 2.400647 13 C 3.458765 3.975593 3.042526 3.520541 1.410596 14 H 4.829114 3.878506 3.990721 3.194927 1.086892 15 H 4.487977 4.816504 4.534536 3.073236 2.133507 16 H 2.627624 4.791134 3.051351 4.511131 3.383742 17 H 4.073038 3.862138 3.193801 3.969996 2.166499 18 C 2.776116 5.521027 3.939357 4.363826 2.921736 19 H 2.345074 5.820070 4.029397 4.644507 3.846703 20 H 3.756465 6.454785 4.887141 5.389075 3.493710 21 C 3.448352 5.525524 4.367610 3.941810 2.520081 22 H 3.425515 5.813666 4.634847 4.023641 3.385632 23 H 4.497385 6.468225 5.398576 4.895606 3.014117 11 12 13 14 15 11 C 0.000000 12 C 2.732404 0.000000 13 C 2.401515 1.383124 0.000000 14 H 2.143893 3.376377 2.166093 0.000000 15 H 1.088949 3.813576 3.384212 2.455497 0.000000 16 H 3.814942 1.089045 2.133971 4.267007 4.890458 17 H 3.377230 2.145908 1.086775 2.489467 4.267148 18 C 2.559811 1.515535 2.518592 4.008056 3.542657 19 H 3.329497 2.156330 3.388879 4.925214 4.217544 20 H 3.275950 2.129826 3.000752 4.535070 4.220582 21 C 1.514490 2.560592 2.924964 3.493022 2.219718 22 H 2.155495 3.320926 3.842836 4.287416 2.506457 23 H 2.130187 3.287695 3.509925 3.875610 2.587539 16 17 18 19 20 16 H 0.000000 17 H 2.457065 0.000000 18 C 2.219517 3.491667 0.000000 19 H 2.505466 4.290587 1.098404 0.000000 20 H 2.586563 3.861804 1.098647 1.747170 0.000000 21 C 3.542606 4.011221 1.558877 2.204972 2.182860 22 H 4.208876 4.920586 2.205596 2.345750 2.904037 23 H 4.229193 4.552558 2.182344 2.893469 2.281479 21 22 23 21 C 0.000000 22 H 1.098507 0.000000 23 H 1.098891 1.746453 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626312 -0.004551 0.127682 2 6 0 0.766083 -0.687711 -0.868581 3 6 0 0.761792 0.695167 -0.856968 4 1 0 3.418463 -0.003965 -0.647041 5 1 0 0.467894 -1.342741 -1.675861 6 1 0 0.475607 1.354726 -1.665667 7 1 0 3.067368 -0.012122 1.126502 8 8 0 1.788376 1.130583 -0.018236 9 8 0 1.780416 -1.134720 -0.027260 10 6 0 -0.840855 -0.716878 1.457250 11 6 0 -1.123220 -1.367974 0.271888 12 6 0 -1.097110 1.364256 0.288351 13 6 0 -0.830130 0.693635 1.468191 14 1 0 -0.412953 -1.265718 2.292121 15 1 0 -0.987701 -2.447094 0.217638 16 1 0 -0.952927 2.443116 0.252432 17 1 0 -0.394667 1.223609 2.311150 18 6 0 -2.073159 0.792182 -0.720067 19 1 0 -1.863398 1.195146 -1.720123 20 1 0 -3.078234 1.155255 -0.465058 21 6 0 -2.079481 -0.766591 -0.736866 22 1 0 -1.859377 -1.150495 -1.742296 23 1 0 -3.091805 -1.125832 -0.505117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698399 0.9967622 0.9245988 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6500908450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004354 0.000925 0.001733 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489920231 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001612464 -0.000308199 0.003302508 2 6 -0.003620178 -0.001547257 -0.000290594 3 6 -0.001669903 0.001602617 -0.000808363 4 1 -0.002275688 -0.000110295 0.000294528 5 1 0.000130763 0.000020046 -0.000152299 6 1 -0.000052029 0.000064715 0.000042076 7 1 -0.000711433 0.000148433 0.000679344 8 8 0.003986200 0.002025745 -0.001638507 9 8 0.005479407 -0.001847392 -0.001743161 10 6 -0.000301848 -0.000063151 0.000640607 11 6 0.000304597 -0.000330659 -0.000523141 12 6 -0.000190352 0.000130604 0.000021405 13 6 -0.000178565 0.000214771 0.000078883 14 1 0.000103603 0.000004043 -0.000031675 15 1 -0.000222330 -0.000005890 -0.000031270 16 1 -0.000013460 -0.000041435 -0.000145134 17 1 0.000174012 -0.000015694 -0.000049322 18 6 0.000420800 -0.000415177 -0.000008454 19 1 0.000014696 -0.000120709 0.000081499 20 1 0.000082652 -0.000019785 0.000098098 21 6 -0.000023979 0.000481330 0.000001627 22 1 0.000043212 0.000125509 0.000103696 23 1 0.000132287 0.000007830 0.000077650 ------------------------------------------------------------------- Cartesian Forces: Max 0.005479407 RMS 0.001219264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002813620 RMS 0.000565670 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00188 0.00289 0.00412 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09997 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18547 0.18959 Eigenvalues --- 0.22670 0.25194 0.25517 0.25888 0.28329 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35263 0.35270 Eigenvalues --- 0.35972 0.36062 0.36914 0.38789 0.39040 Eigenvalues --- 0.41433 0.41520 0.43836 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56260 0.56116 -0.17518 0.17459 -0.15583 D17 R5 D42 D63 D70 1 0.15480 -0.12353 0.11778 -0.11775 0.11204 RFO step: Lambda0=1.011064735D-05 Lambda=-1.73945153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05531989 RMS(Int)= 0.00369664 Iteration 2 RMS(Cart)= 0.00444620 RMS(Int)= 0.00122785 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00122784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09385 -0.00180 0.00000 -0.00760 -0.00760 2.08624 R2 2.06338 0.00031 0.00000 0.00360 0.00360 2.06697 R3 2.68046 -0.00020 0.00000 0.00467 0.00461 2.68506 R4 2.68370 -0.00066 0.00000 0.00104 0.00079 2.68448 R5 2.61336 0.00207 0.00000 0.00149 0.00130 2.61466 R6 2.04377 0.00006 0.00000 -0.00037 -0.00037 2.04340 R7 2.62971 0.00281 0.00000 0.00460 0.00454 2.63425 R8 4.36395 -0.00021 0.00000 -0.00619 -0.00632 4.35763 R9 2.04485 0.00002 0.00000 -0.00123 -0.00123 2.04362 R10 2.63678 0.00197 0.00000 -0.00252 -0.00233 2.63445 R11 4.31543 -0.00023 0.00000 0.03193 0.03183 4.34726 R12 2.61079 0.00063 0.00000 0.00224 0.00208 2.61287 R13 2.66564 0.00053 0.00000 0.00267 0.00232 2.66796 R14 2.05393 0.00002 0.00000 0.00036 0.00036 2.05429 R15 2.05782 -0.00002 0.00000 -0.00010 -0.00010 2.05772 R16 2.86197 -0.00012 0.00000 -0.00027 0.00000 2.86197 R17 2.61373 0.00025 0.00000 -0.00048 -0.00066 2.61307 R18 2.05800 -0.00004 0.00000 -0.00029 -0.00029 2.05770 R19 2.86395 -0.00027 0.00000 -0.00212 -0.00182 2.86212 R20 2.05371 0.00003 0.00000 0.00056 0.00056 2.05427 R21 2.07568 -0.00012 0.00000 -0.00031 -0.00031 2.07537 R22 2.07614 -0.00006 0.00000 0.00016 0.00016 2.07630 R23 2.94585 -0.00023 0.00000 -0.00343 -0.00269 2.94316 R24 2.07588 -0.00013 0.00000 -0.00035 -0.00035 2.07553 R25 2.07660 -0.00011 0.00000 -0.00032 -0.00032 2.07629 A1 1.92924 0.00121 0.00000 0.00296 0.00280 1.93204 A2 1.92836 -0.00160 0.00000 -0.01541 -0.01377 1.91459 A3 1.92834 -0.00171 0.00000 -0.01598 -0.01433 1.91402 A4 1.91588 -0.00020 0.00000 -0.00321 -0.00162 1.91426 A5 1.91228 -0.00005 0.00000 0.00103 0.00265 1.91493 A6 1.84811 0.00238 0.00000 0.03167 0.02498 1.87308 A7 2.22818 -0.00024 0.00000 -0.00667 -0.00626 2.22192 A8 1.89483 -0.00020 0.00000 0.00892 0.00655 1.90138 A9 1.86281 -0.00007 0.00000 0.00426 0.00438 1.86719 A10 2.04620 0.00014 0.00000 -0.01565 -0.01452 2.03168 A11 1.53544 0.00034 0.00000 0.00876 0.00860 1.54404 A12 1.77536 0.00038 0.00000 0.01207 0.01335 1.78871 A13 2.21936 -0.00020 0.00000 0.00033 0.00083 2.22019 A14 1.89105 0.00004 0.00000 0.01263 0.01049 1.90153 A15 1.87520 -0.00016 0.00000 -0.00600 -0.00596 1.86924 A16 2.04161 0.00004 0.00000 -0.01156 -0.01041 2.03120 A17 1.55174 0.00028 0.00000 -0.00379 -0.00402 1.54773 A18 1.77827 0.00012 0.00000 0.00647 0.00795 1.78622 A19 1.82011 -0.00052 0.00000 0.03600 0.02794 1.84805 A20 1.81779 -0.00058 0.00000 0.03908 0.03048 1.84827 A21 2.07083 -0.00006 0.00000 -0.00164 -0.00143 2.06940 A22 2.09616 0.00001 0.00000 0.00028 0.00018 2.09634 A23 2.08976 0.00004 0.00000 0.00048 0.00034 2.09010 A24 1.68876 0.00018 0.00000 0.00845 0.00873 1.69748 A25 1.73706 0.00000 0.00000 -0.00038 -0.00029 1.73677 A26 1.64151 -0.00013 0.00000 -0.00017 -0.00058 1.64093 A27 2.07639 0.00013 0.00000 0.00164 0.00137 2.07776 A28 2.10992 -0.00029 0.00000 -0.00281 -0.00292 2.10700 A29 2.02517 0.00013 0.00000 -0.00214 -0.00178 2.02339 A30 1.69979 0.00021 0.00000 0.00004 0.00033 1.70012 A31 1.73751 -0.00012 0.00000 -0.00214 -0.00207 1.73544 A32 1.65082 -0.00013 0.00000 -0.00534 -0.00575 1.64507 A33 2.07476 0.00012 0.00000 0.00296 0.00272 2.07748 A34 2.10469 -0.00022 0.00000 0.00026 0.00014 2.10482 A35 2.02335 0.00012 0.00000 -0.00014 0.00021 2.02356 A36 2.06775 0.00008 0.00000 0.00087 0.00107 2.06881 A37 2.09058 -0.00003 0.00000 -0.00037 -0.00050 2.09008 A38 2.09734 -0.00004 0.00000 -0.00044 -0.00053 2.09681 A39 1.92233 -0.00005 0.00000 0.00092 0.00095 1.92328 A40 1.88598 -0.00017 0.00000 -0.00107 -0.00104 1.88494 A41 1.96842 0.00031 0.00000 0.00127 0.00118 1.96960 A42 1.83879 0.00009 0.00000 -0.00020 -0.00022 1.83857 A43 1.93671 -0.00011 0.00000 -0.00030 -0.00022 1.93649 A44 1.90630 -0.00010 0.00000 -0.00077 -0.00080 1.90550 A45 1.96852 0.00021 0.00000 0.00108 0.00096 1.96948 A46 1.92234 -0.00004 0.00000 0.00008 0.00012 1.92246 A47 1.88745 -0.00013 0.00000 -0.00131 -0.00128 1.88617 A48 1.93746 -0.00008 0.00000 -0.00081 -0.00072 1.93674 A49 1.90536 -0.00005 0.00000 0.00022 0.00020 1.90556 A50 1.83730 0.00008 0.00000 0.00070 0.00068 1.83798 D1 1.59229 -0.00015 0.00000 0.19198 0.19093 1.78323 D2 -2.55882 0.00017 0.00000 0.18338 0.18440 -2.37441 D3 -0.49610 0.00135 0.00000 0.20068 0.20096 -0.29514 D4 -1.58473 -0.00011 0.00000 -0.19925 -0.19824 -1.78297 D5 2.56878 -0.00047 0.00000 -0.19320 -0.19418 2.37461 D6 0.50367 -0.00153 0.00000 -0.20758 -0.20791 0.29576 D7 -0.02253 0.00015 0.00000 0.01943 0.01947 -0.00306 D8 -2.61133 0.00037 0.00000 0.01974 0.02051 -2.59083 D9 1.76297 0.00029 0.00000 0.00942 0.00945 1.77242 D10 2.60185 -0.00045 0.00000 -0.01246 -0.01310 2.58874 D11 0.01305 -0.00023 0.00000 -0.01216 -0.01206 0.00098 D12 -1.89583 -0.00031 0.00000 -0.02247 -0.02312 -1.91895 D13 -1.77982 -0.00013 0.00000 0.00712 0.00712 -1.77270 D14 1.91457 0.00009 0.00000 0.00742 0.00816 1.92273 D15 0.00568 0.00001 0.00000 -0.00289 -0.00289 0.00279 D16 -0.31943 0.00151 0.00000 0.13418 0.13518 -0.18425 D17 2.36631 0.00087 0.00000 0.10812 0.10851 2.47482 D18 -2.27984 0.00150 0.00000 0.12080 0.12171 -2.15813 D19 -1.00266 0.00008 0.00000 0.00371 0.00410 -0.99856 D20 -3.11379 -0.00010 0.00000 -0.00016 0.00039 -3.11340 D21 1.12281 -0.00021 0.00000 0.00215 0.00240 1.12521 D22 3.03098 0.00023 0.00000 0.00683 0.00674 3.03772 D23 0.91984 0.00004 0.00000 0.00296 0.00303 0.92288 D24 -1.12674 -0.00006 0.00000 0.00527 0.00504 -1.12170 D25 0.98174 -0.00001 0.00000 0.02014 0.01870 1.00044 D26 -1.12939 -0.00020 0.00000 0.01628 0.01499 -1.11440 D27 3.10721 -0.00030 0.00000 0.01858 0.01700 3.12421 D28 0.29942 -0.00120 0.00000 -0.11595 -0.11678 0.18265 D29 -2.35340 -0.00092 0.00000 -0.11895 -0.11899 -2.47239 D30 2.27358 -0.00131 0.00000 -0.11506 -0.11585 2.15774 D31 0.99289 -0.00003 0.00000 0.00142 0.00103 0.99392 D32 3.10542 0.00012 0.00000 0.00398 0.00344 3.10886 D33 -1.13086 0.00019 0.00000 0.00223 0.00199 -1.12887 D34 -3.04144 -0.00017 0.00000 -0.00107 -0.00094 -3.04239 D35 -0.92891 -0.00002 0.00000 0.00149 0.00146 -0.92745 D36 1.11800 0.00005 0.00000 -0.00026 0.00001 1.11801 D37 -0.99307 -0.00006 0.00000 -0.01322 -0.01187 -1.00495 D38 1.11946 0.00009 0.00000 -0.01066 -0.00947 1.10999 D39 -3.11682 0.00016 0.00000 -0.01242 -0.01092 -3.12774 D40 1.15328 -0.00004 0.00000 -0.00163 -0.00201 1.15127 D41 2.98306 0.00011 0.00000 0.00346 0.00331 2.98637 D42 -0.57194 0.00006 0.00000 -0.00611 -0.00613 -0.57807 D43 -1.74272 -0.00001 0.00000 0.00228 0.00203 -1.74069 D44 0.08706 0.00014 0.00000 0.00737 0.00736 0.09441 D45 2.81524 0.00009 0.00000 -0.00220 -0.00209 2.81316 D46 -0.00516 0.00005 0.00000 0.00545 0.00545 0.00029 D47 -2.89739 0.00004 0.00000 0.00523 0.00535 -2.89204 D48 2.89176 0.00002 0.00000 0.00152 0.00140 2.89316 D49 -0.00047 0.00001 0.00000 0.00130 0.00130 0.00083 D50 -1.21550 -0.00009 0.00000 -0.00253 -0.00264 -1.21814 D51 0.95971 -0.00007 0.00000 -0.00273 -0.00279 0.95692 D52 2.95886 -0.00007 0.00000 -0.00259 -0.00263 2.95623 D53 0.53614 -0.00001 0.00000 0.00683 0.00675 0.54289 D54 2.71135 0.00001 0.00000 0.00662 0.00660 2.71796 D55 -1.57268 0.00001 0.00000 0.00677 0.00676 -1.56592 D56 -3.00733 -0.00005 0.00000 -0.00162 -0.00169 -3.00902 D57 -0.83213 -0.00003 0.00000 -0.00182 -0.00183 -0.83396 D58 1.16702 -0.00003 0.00000 -0.00168 -0.00167 1.16535 D59 -1.15513 -0.00007 0.00000 0.00150 0.00185 -1.15329 D60 1.73610 -0.00006 0.00000 0.00173 0.00195 1.73805 D61 -2.99167 -0.00008 0.00000 0.00316 0.00331 -2.98836 D62 -0.10043 -0.00007 0.00000 0.00339 0.00341 -0.09702 D63 0.58681 -0.00014 0.00000 -0.00474 -0.00473 0.58209 D64 -2.80514 -0.00013 0.00000 -0.00451 -0.00462 -2.80976 D65 -0.96600 0.00012 0.00000 0.00027 0.00033 -0.96566 D66 -2.96610 0.00012 0.00000 0.00061 0.00067 -2.96543 D67 1.20814 0.00017 0.00000 0.00151 0.00164 1.20979 D68 -2.73541 0.00000 0.00000 0.00347 0.00347 -2.73194 D69 1.54767 0.00000 0.00000 0.00382 0.00381 1.55148 D70 -0.56127 0.00005 0.00000 0.00471 0.00478 -0.55649 D71 0.83082 -0.00006 0.00000 -0.00494 -0.00493 0.82589 D72 -1.16929 -0.00006 0.00000 -0.00460 -0.00459 -1.17388 D73 3.00496 -0.00001 0.00000 -0.00370 -0.00362 3.00134 D74 0.01420 -0.00003 0.00000 -0.00566 -0.00566 0.00853 D75 -2.15271 -0.00007 0.00000 -0.00596 -0.00599 -2.15870 D76 2.11278 -0.00009 0.00000 -0.00647 -0.00652 2.10626 D77 2.18045 0.00006 0.00000 -0.00373 -0.00370 2.17675 D78 0.01354 0.00002 0.00000 -0.00402 -0.00402 0.00952 D79 -2.00416 0.00000 0.00000 -0.00454 -0.00455 -2.00871 D80 -2.08311 0.00005 0.00000 -0.00461 -0.00456 -2.08767 D81 2.03317 0.00001 0.00000 -0.00490 -0.00488 2.02828 D82 0.01547 -0.00001 0.00000 -0.00542 -0.00542 0.01006 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.360031 0.001800 NO RMS Displacement 0.055219 0.001200 NO Predicted change in Energy=-1.145608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581200 0.001757 0.174178 2 6 0 0.717877 -0.692911 -0.870607 3 6 0 0.716273 0.690708 -0.871826 4 1 0 3.467435 0.001186 -0.484145 5 1 0 0.389630 -1.349360 -1.664701 6 1 0 0.388481 1.343575 -1.669208 7 1 0 2.881010 0.003778 1.226080 8 8 0 1.783101 1.145346 -0.098084 9 8 0 1.784968 -1.143471 -0.095037 10 6 0 -0.788952 -0.706714 1.530268 11 6 0 -1.112228 -1.367448 0.359499 12 6 0 -1.106463 1.366095 0.358481 13 6 0 -0.785736 0.705107 1.529935 14 1 0 -0.323785 -1.247078 2.350866 15 1 0 -0.976639 -2.446580 0.306705 16 1 0 -0.967810 2.444817 0.305442 17 1 0 -0.317427 1.243704 2.349893 18 6 0 -2.116488 0.779710 -0.605846 19 1 0 -1.949675 1.175392 -1.616655 20 1 0 -3.112936 1.138912 -0.313828 21 6 0 -2.115068 -0.777737 -0.610157 22 1 0 -1.937920 -1.167794 -1.621485 23 1 0 -3.113707 -1.140403 -0.330178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246355 0.000000 3 C 2.246493 1.383620 0.000000 4 H 1.103993 2.862025 2.862626 0.000000 5 H 3.163854 1.081322 2.212967 3.562382 0.000000 6 H 3.163316 2.212135 1.081435 3.561788 2.692939 7 H 1.093794 3.092024 3.091790 1.807974 4.049021 8 O 1.420874 2.260682 1.394093 2.072468 3.258774 9 O 1.420567 1.393986 2.260469 2.071796 2.110261 10 C 3.701194 2.834594 3.160466 4.761912 3.465527 11 C 3.943409 2.305958 3.015888 4.853679 2.520573 12 C 3.936273 3.013035 2.300472 4.847013 3.702061 13 C 3.697166 3.158782 2.832788 4.758306 3.975930 14 H 3.838814 3.430750 3.901599 4.895793 4.079730 15 H 4.320895 2.707915 3.754658 5.134860 2.637617 16 H 4.310597 3.750995 2.701665 5.125053 4.485520 17 H 3.831215 3.897942 3.428383 4.888844 4.831240 18 C 4.825135 3.205049 2.846613 5.639247 3.454670 19 H 5.011320 3.341104 2.810154 5.657421 3.442242 20 H 5.827046 4.282605 3.895522 6.680173 4.503813 21 C 4.824700 2.846157 3.200202 5.637991 2.777108 22 H 5.001470 2.800462 3.325772 5.646053 2.335021 23 H 5.830170 3.895299 4.279614 6.681194 3.754729 6 7 8 9 10 6 H 0.000000 7 H 4.048512 0.000000 8 O 2.110140 2.064458 0.000000 9 O 3.257850 2.064665 2.288820 0.000000 10 C 3.978276 3.750459 3.563301 3.075295 0.000000 11 C 3.703704 4.310124 3.860886 2.941175 1.382670 12 C 2.519304 4.302159 2.933729 3.855383 2.402173 13 C 3.467123 3.745559 3.072975 3.558974 1.411825 14 H 4.835266 3.619460 4.019952 3.231101 1.087085 15 H 4.486988 4.661648 4.547741 3.079929 2.135291 16 H 2.636570 4.649694 3.069034 4.540263 3.385903 17 H 4.081845 3.609761 3.227148 4.012027 2.167545 18 C 2.779129 5.378941 3.949470 4.379602 2.921437 19 H 2.344786 5.726197 4.029960 4.651882 3.846131 20 H 3.760169 6.291839 4.900793 5.408014 3.493985 21 C 3.448088 5.379901 4.376779 3.950873 2.518939 22 H 3.423652 5.718679 4.638681 4.023746 3.386188 23 H 4.497607 6.298232 5.408997 4.904317 3.008959 11 12 13 14 15 11 C 0.000000 12 C 2.733549 0.000000 13 C 2.402499 1.382778 0.000000 14 H 2.145151 3.377995 2.167568 0.000000 15 H 1.088898 3.815236 3.386129 2.458377 0.000000 16 H 3.815382 1.088889 2.135211 4.269498 4.891405 17 H 3.378090 2.145525 1.087074 2.490790 4.269353 18 C 2.559437 1.514571 2.517544 4.007967 3.541321 19 H 3.327542 2.156046 3.387765 4.924743 4.214830 20 H 3.276895 2.128273 3.000585 4.535737 4.219547 21 C 1.514491 2.559601 2.923345 3.492368 2.218489 22 H 2.155441 3.321472 3.842751 4.288506 2.505448 23 H 2.129113 3.284176 3.505051 3.870794 2.584333 16 17 18 19 20 16 H 0.000000 17 H 2.458750 0.000000 18 C 2.218668 3.491175 0.000000 19 H 2.503988 4.289802 1.098237 0.000000 20 H 2.586591 3.862805 1.098731 1.746959 0.000000 21 C 3.541099 4.009942 1.557454 2.203430 2.181076 22 H 4.207745 4.920687 2.203674 2.343220 2.900262 23 H 4.226428 4.548179 2.181117 2.893596 2.279373 21 22 23 21 C 0.000000 22 H 1.098321 0.000000 23 H 1.098724 1.746625 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589392 -0.000276 0.210448 2 6 0 0.757048 -0.692279 -0.889443 3 6 0 0.756372 0.691341 -0.888841 4 1 0 3.494543 -0.000577 -0.421615 5 1 0 0.451797 -1.347446 -1.693704 6 1 0 0.452516 1.345493 -1.694607 7 1 0 2.858239 0.000140 1.270687 8 8 0 1.800354 1.144219 -0.083547 9 8 0 1.800656 -1.144601 -0.083537 10 6 0 -0.819519 -0.708246 1.466210 11 6 0 -1.108763 -1.367200 0.285577 12 6 0 -1.101209 1.366337 0.288420 13 6 0 -0.815384 0.703572 1.467878 14 1 0 -0.378955 -1.250019 2.299360 15 1 0 -0.972380 -2.446353 0.235323 16 1 0 -0.960365 2.445034 0.240924 17 1 0 -0.370966 1.240757 2.301937 18 6 0 -2.082910 0.781927 -0.705890 19 1 0 -1.886283 1.178839 -1.710840 20 1 0 -3.087258 1.141421 -0.442721 21 6 0 -2.082369 -0.775514 -0.712261 22 1 0 -1.875902 -1.164346 -1.718487 23 1 0 -3.089019 -1.137869 -0.462164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522959 0.9972871 0.9259545 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8375942941 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003103 -0.001354 -0.001207 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576446 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000286990 0.000155675 -0.001226950 2 6 0.000996318 0.000348086 0.000400050 3 6 0.000785620 -0.000335351 0.000271849 4 1 0.000604027 0.000040591 0.000272893 5 1 -0.000046699 -0.000002369 0.000038581 6 1 -0.000100181 0.000014081 0.000074061 7 1 -0.000230605 -0.000040747 -0.000129017 8 8 -0.000780923 -0.000232683 0.000137378 9 8 -0.001087327 0.000039371 0.000145854 10 6 0.000020257 0.000072827 -0.000149714 11 6 0.000094946 0.000110295 0.000097410 12 6 -0.000024154 -0.000068697 0.000123996 13 6 0.000094290 -0.000095318 -0.000081660 14 1 -0.000014526 0.000004961 0.000015052 15 1 0.000026299 -0.000006354 0.000057135 16 1 0.000036536 0.000007602 0.000034253 17 1 -0.000009491 -0.000006441 0.000008811 18 6 -0.000036119 0.000065789 -0.000005680 19 1 0.000018957 0.000020732 -0.000017969 20 1 -0.000009622 0.000006877 -0.000040972 21 6 -0.000029497 -0.000075119 -0.000001238 22 1 -0.000014042 -0.000017579 -0.000019113 23 1 -0.000007075 -0.000006227 -0.000005009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226950 RMS 0.000300644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987538 RMS 0.000151717 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00402 0.00448 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02528 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18981 Eigenvalues --- 0.23122 0.25513 0.25775 0.25890 0.28657 Eigenvalues --- 0.29149 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32746 0.33964 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37264 0.38791 0.39082 Eigenvalues --- 0.41528 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56268 -0.56110 -0.17446 0.17441 0.15668 D17 R5 D63 D42 D70 1 -0.15615 0.12390 0.11779 -0.11753 -0.11214 RFO step: Lambda0=5.991131808D-07 Lambda=-2.27771069D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00728419 RMS(Int)= 0.00003523 Iteration 2 RMS(Cart)= 0.00004090 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08624 0.00032 0.00000 0.00099 0.00099 2.08724 R2 2.06697 -0.00019 0.00000 -0.00046 -0.00046 2.06652 R3 2.68506 -0.00025 0.00000 0.00004 0.00004 2.68510 R4 2.68448 -0.00006 0.00000 -0.00068 -0.00067 2.68381 R5 2.61466 -0.00031 0.00000 -0.00043 -0.00044 2.61423 R6 2.04340 -0.00001 0.00000 0.00041 0.00041 2.04382 R7 2.63425 -0.00099 0.00000 -0.00091 -0.00091 2.63334 R8 4.35763 -0.00004 0.00000 -0.02109 -0.02109 4.33654 R9 2.04362 -0.00002 0.00000 -0.00037 -0.00037 2.04325 R10 2.63445 -0.00085 0.00000 -0.00467 -0.00467 2.62978 R11 4.34726 -0.00003 0.00000 0.01437 0.01437 4.36163 R12 2.61287 -0.00014 0.00000 0.00091 0.00092 2.61379 R13 2.66796 -0.00015 0.00000 -0.00076 -0.00075 2.66722 R14 2.05429 0.00000 0.00000 -0.00004 -0.00004 2.05425 R15 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R16 2.86197 0.00002 0.00000 0.00086 0.00085 2.86283 R17 2.61307 -0.00008 0.00000 -0.00072 -0.00071 2.61236 R18 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R19 2.86212 0.00002 0.00000 -0.00042 -0.00042 2.86170 R20 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R21 2.07537 0.00003 0.00000 0.00029 0.00029 2.07566 R22 2.07630 0.00000 0.00000 0.00009 0.00009 2.07639 R23 2.94316 0.00001 0.00000 0.00038 0.00037 2.94353 R24 2.07553 0.00002 0.00000 -0.00009 -0.00009 2.07543 R25 2.07629 0.00001 0.00000 -0.00010 -0.00010 2.07618 A1 1.93204 -0.00020 0.00000 -0.00235 -0.00234 1.92970 A2 1.91459 0.00033 0.00000 0.00358 0.00357 1.91815 A3 1.91402 0.00040 0.00000 0.00409 0.00409 1.91810 A4 1.91426 -0.00024 0.00000 -0.00314 -0.00315 1.91112 A5 1.91493 -0.00031 0.00000 -0.00206 -0.00206 1.91287 A6 1.87308 0.00002 0.00000 -0.00004 -0.00005 1.87304 A7 2.22192 0.00000 0.00000 -0.00355 -0.00358 2.21834 A8 1.90138 0.00017 0.00000 -0.00046 -0.00047 1.90091 A9 1.86719 0.00000 0.00000 0.00434 0.00433 1.87151 A10 2.03168 -0.00006 0.00000 -0.00065 -0.00067 2.03101 A11 1.54404 0.00001 0.00000 0.00593 0.00595 1.54999 A12 1.78871 -0.00026 0.00000 -0.00230 -0.00229 1.78642 A13 2.22019 0.00002 0.00000 0.00310 0.00306 2.22325 A14 1.90153 0.00010 0.00000 0.00114 0.00112 1.90265 A15 1.86924 0.00002 0.00000 -0.00411 -0.00413 1.86511 A16 2.03120 -0.00003 0.00000 0.00236 0.00234 2.03354 A17 1.54773 -0.00001 0.00000 -0.00700 -0.00698 1.54074 A18 1.78622 -0.00022 0.00000 -0.00054 -0.00052 1.78570 A19 1.84805 -0.00019 0.00000 -0.00101 -0.00101 1.84703 A20 1.84827 -0.00022 0.00000 -0.00059 -0.00059 1.84768 A21 2.06940 0.00002 0.00000 -0.00134 -0.00134 2.06805 A22 2.09634 0.00000 0.00000 0.00085 0.00085 2.09720 A23 2.09010 -0.00002 0.00000 0.00041 0.00041 2.09051 A24 1.69748 -0.00006 0.00000 0.00456 0.00457 1.70206 A25 1.73677 0.00001 0.00000 -0.00079 -0.00079 1.73598 A26 1.64093 0.00005 0.00000 0.00594 0.00594 1.64687 A27 2.07776 -0.00002 0.00000 -0.00104 -0.00105 2.07671 A28 2.10700 0.00005 0.00000 -0.00293 -0.00297 2.10403 A29 2.02339 -0.00002 0.00000 -0.00005 -0.00005 2.02333 A30 1.70012 -0.00007 0.00000 -0.00418 -0.00417 1.69594 A31 1.73544 0.00001 0.00000 0.00055 0.00055 1.73599 A32 1.64507 0.00004 0.00000 -0.00443 -0.00443 1.64064 A33 2.07748 -0.00002 0.00000 -0.00008 -0.00009 2.07739 A34 2.10482 0.00006 0.00000 0.00304 0.00300 2.10783 A35 2.02356 -0.00003 0.00000 0.00046 0.00046 2.02401 A36 2.06881 -0.00001 0.00000 0.00096 0.00096 2.06977 A37 2.09008 -0.00001 0.00000 -0.00001 0.00000 2.09008 A38 2.09681 0.00002 0.00000 -0.00046 -0.00046 2.09636 A39 1.92328 0.00001 0.00000 -0.00072 -0.00070 1.92258 A40 1.88494 0.00003 0.00000 0.00178 0.00180 1.88673 A41 1.96960 -0.00006 0.00000 -0.00048 -0.00053 1.96907 A42 1.83857 -0.00002 0.00000 -0.00085 -0.00086 1.83771 A43 1.93649 0.00003 0.00000 0.00046 0.00047 1.93697 A44 1.90550 0.00002 0.00000 -0.00017 -0.00015 1.90534 A45 1.96948 -0.00004 0.00000 -0.00022 -0.00027 1.96921 A46 1.92246 0.00001 0.00000 0.00057 0.00059 1.92304 A47 1.88617 0.00002 0.00000 -0.00103 -0.00101 1.88515 A48 1.93674 0.00002 0.00000 -0.00027 -0.00025 1.93649 A49 1.90556 0.00001 0.00000 0.00020 0.00022 1.90578 A50 1.83798 -0.00001 0.00000 0.00079 0.00078 1.83876 D1 1.78323 0.00037 0.00000 0.00163 0.00163 1.78486 D2 -2.37441 0.00019 0.00000 -0.00101 -0.00101 -2.37543 D3 -0.29514 -0.00030 0.00000 -0.00525 -0.00525 -0.30038 D4 -1.78297 -0.00032 0.00000 -0.00647 -0.00648 -1.78945 D5 2.37461 -0.00014 0.00000 -0.00487 -0.00487 2.36974 D6 0.29576 0.00031 0.00000 0.00007 0.00007 0.29583 D7 -0.00306 0.00001 0.00000 0.01395 0.01395 0.01088 D8 -2.59083 -0.00018 0.00000 0.00050 0.00048 -2.59034 D9 1.77242 0.00002 0.00000 0.00257 0.00255 1.77497 D10 2.58874 0.00021 0.00000 0.00478 0.00480 2.59354 D11 0.00098 0.00003 0.00000 -0.00866 -0.00867 -0.00769 D12 -1.91895 0.00022 0.00000 -0.00660 -0.00660 -1.92556 D13 -1.77270 -0.00001 0.00000 0.00400 0.00402 -1.76868 D14 1.92273 -0.00019 0.00000 -0.00944 -0.00944 1.91328 D15 0.00279 0.00001 0.00000 -0.00737 -0.00738 -0.00459 D16 -0.18425 -0.00021 0.00000 0.00516 0.00516 -0.17910 D17 2.47482 -0.00002 0.00000 -0.00392 -0.00394 2.47088 D18 -2.15813 -0.00015 0.00000 0.00152 0.00153 -2.15660 D19 -0.99856 -0.00003 0.00000 0.00617 0.00618 -0.99237 D20 -3.11340 0.00001 0.00000 0.00622 0.00623 -3.10717 D21 1.12521 0.00002 0.00000 0.00507 0.00508 1.13029 D22 3.03772 -0.00003 0.00000 0.00685 0.00684 3.04455 D23 0.92288 0.00001 0.00000 0.00689 0.00688 0.92976 D24 -1.12170 0.00002 0.00000 0.00574 0.00573 -1.11597 D25 1.00044 0.00005 0.00000 0.00632 0.00632 1.00676 D26 -1.11440 0.00009 0.00000 0.00636 0.00636 -1.10804 D27 3.12421 0.00011 0.00000 0.00521 0.00521 3.12942 D28 0.18265 0.00018 0.00000 0.00845 0.00846 0.19110 D29 -2.47239 0.00001 0.00000 -0.00367 -0.00367 -2.47607 D30 2.15774 0.00014 0.00000 0.00401 0.00400 2.16174 D31 0.99392 0.00001 0.00000 0.00636 0.00635 1.00027 D32 3.10886 -0.00003 0.00000 0.00527 0.00526 3.11412 D33 -1.12887 -0.00005 0.00000 0.00484 0.00483 -1.12404 D34 -3.04239 0.00004 0.00000 0.00615 0.00616 -3.03623 D35 -0.92745 0.00000 0.00000 0.00506 0.00507 -0.92238 D36 1.11801 -0.00002 0.00000 0.00462 0.00463 1.12264 D37 -1.00495 -0.00002 0.00000 0.00690 0.00690 -0.99805 D38 1.10999 -0.00006 0.00000 0.00581 0.00581 1.11580 D39 -3.12774 -0.00007 0.00000 0.00537 0.00538 -3.12236 D40 1.15127 0.00003 0.00000 0.00157 0.00157 1.15284 D41 2.98637 -0.00001 0.00000 0.00313 0.00313 2.98950 D42 -0.57807 -0.00001 0.00000 -0.00764 -0.00763 -0.58569 D43 -1.74069 0.00002 0.00000 0.00188 0.00187 -1.73882 D44 0.09441 -0.00001 0.00000 0.00343 0.00343 0.09784 D45 2.81316 -0.00001 0.00000 -0.00734 -0.00733 2.80583 D46 0.00029 0.00001 0.00000 0.00165 0.00164 0.00193 D47 -2.89204 0.00000 0.00000 -0.00050 -0.00051 -2.89255 D48 2.89316 0.00002 0.00000 0.00141 0.00141 2.89457 D49 0.00083 0.00001 0.00000 -0.00074 -0.00074 0.00009 D50 -1.21814 0.00002 0.00000 0.00927 0.00928 -1.20886 D51 0.95692 0.00002 0.00000 0.00919 0.00919 0.96611 D52 2.95623 0.00002 0.00000 0.00985 0.00987 2.96610 D53 0.54289 -0.00001 0.00000 0.01777 0.01776 0.56066 D54 2.71796 -0.00001 0.00000 0.01769 0.01768 2.73563 D55 -1.56592 -0.00001 0.00000 0.01835 0.01835 -1.54757 D56 -3.00902 -0.00001 0.00000 0.00711 0.00712 -3.00191 D57 -0.83396 -0.00001 0.00000 0.00703 0.00703 -0.82693 D58 1.16535 -0.00001 0.00000 0.00770 0.00771 1.17306 D59 -1.15329 -0.00002 0.00000 0.00193 0.00193 -1.15136 D60 1.73805 -0.00001 0.00000 0.00415 0.00416 1.74221 D61 -2.98836 0.00002 0.00000 0.00386 0.00385 -2.98451 D62 -0.09702 0.00003 0.00000 0.00608 0.00608 -0.09094 D63 0.58209 -0.00001 0.00000 -0.00522 -0.00523 0.57686 D64 -2.80976 0.00000 0.00000 -0.00299 -0.00300 -2.81276 D65 -0.96566 -0.00002 0.00000 0.00882 0.00882 -0.95685 D66 -2.96543 -0.00002 0.00000 0.00922 0.00921 -2.95622 D67 1.20979 -0.00002 0.00000 0.00852 0.00851 1.21829 D68 -2.73194 0.00003 0.00000 0.01590 0.01591 -2.71603 D69 1.55148 0.00003 0.00000 0.01630 0.01630 1.56778 D70 -0.55649 0.00002 0.00000 0.01559 0.01559 -0.54089 D71 0.82589 0.00000 0.00000 0.00724 0.00724 0.83313 D72 -1.17388 0.00000 0.00000 0.00764 0.00763 -1.16624 D73 3.00134 0.00000 0.00000 0.00694 0.00693 3.00827 D74 0.00853 -0.00001 0.00000 -0.02033 -0.02033 -0.01179 D75 -2.15870 0.00000 0.00000 -0.02070 -0.02070 -2.17940 D76 2.10626 0.00000 0.00000 -0.02163 -0.02163 2.08463 D77 2.17675 -0.00002 0.00000 -0.02128 -0.02129 2.15546 D78 0.00952 -0.00001 0.00000 -0.02166 -0.02166 -0.01214 D79 -2.00871 -0.00001 0.00000 -0.02259 -0.02259 -2.03131 D80 -2.08767 -0.00002 0.00000 -0.02215 -0.02215 -2.10981 D81 2.02828 -0.00001 0.00000 -0.02253 -0.02252 2.00577 D82 0.01006 -0.00001 0.00000 -0.02345 -0.02345 -0.01340 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.035478 0.001800 NO RMS Displacement 0.007284 0.001200 NO Predicted change in Energy=-1.119829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579181 -0.004170 0.173027 2 6 0 0.714349 -0.690454 -0.872097 3 6 0 0.719354 0.692925 -0.870645 4 1 0 3.469607 -0.001821 -0.480497 5 1 0 0.386804 -1.340853 -1.671738 6 1 0 0.389206 1.351415 -1.662145 7 1 0 2.875340 -0.007365 1.225708 8 8 0 1.781765 1.141657 -0.091843 9 8 0 1.781520 -1.146838 -0.100918 10 6 0 -0.783654 -0.704879 1.529123 11 6 0 -1.102879 -1.364905 0.356270 12 6 0 -1.112742 1.367809 0.360280 13 6 0 -0.787826 0.706545 1.529978 14 1 0 -0.316250 -1.243871 2.349323 15 1 0 -0.964379 -2.443705 0.303340 16 1 0 -0.976049 2.446834 0.307893 17 1 0 -0.323403 1.246907 2.351032 18 6 0 -2.114922 0.778508 -0.610084 19 1 0 -1.937255 1.168863 -1.621280 20 1 0 -3.114025 1.140737 -0.330989 21 6 0 -2.115985 -0.779136 -0.605781 22 1 0 -1.951123 -1.174782 -1.616962 23 1 0 -3.111492 -1.138834 -0.311404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245187 0.000000 3 C 2.243691 1.383389 0.000000 4 H 1.104517 2.866882 2.863351 0.000000 5 H 3.161708 1.081541 2.211017 3.565913 0.000000 6 H 3.162508 2.213396 1.081239 3.566008 2.692286 7 H 1.093553 3.088248 3.087617 1.806743 4.045516 8 O 1.420896 2.259381 1.391621 2.075429 3.256507 9 O 1.420211 1.393505 2.259515 2.074797 2.109585 10 C 3.693054 2.830208 3.157812 4.756374 3.466979 11 C 3.929725 2.294796 3.010069 4.844152 2.516456 12 C 3.943055 3.015536 2.308077 4.855998 3.703321 13 C 3.699077 3.158814 2.834567 4.761253 3.977761 14 H 3.828399 3.427237 3.897672 4.887053 4.083213 15 H 4.304083 2.696974 3.748552 5.122248 2.634940 16 H 4.320332 3.753984 2.709158 5.136276 4.485854 17 H 3.838475 3.901135 3.431245 4.895284 4.835657 18 C 4.822908 3.198636 2.847514 5.640272 3.446365 19 H 4.999374 3.324055 2.801347 5.648544 3.420888 20 H 5.829017 4.278143 3.896993 6.683712 4.495743 21 C 4.822002 2.844219 3.205661 5.640812 2.777723 22 H 5.009795 2.809651 3.343167 5.661422 2.344458 23 H 5.822876 3.892619 4.282928 6.680738 3.758909 6 7 8 9 10 6 H 0.000000 7 H 4.045596 0.000000 8 O 2.109282 2.062062 0.000000 9 O 3.258410 2.062711 2.288513 0.000000 10 C 3.973428 3.737222 3.552267 3.071234 0.000000 11 C 3.698473 4.292443 3.847704 2.928538 1.383157 12 C 2.519190 4.306375 2.938321 3.861723 2.402192 13 C 3.462790 3.744468 3.069597 3.563200 1.411431 14 H 4.829602 3.602458 4.006458 3.227032 1.087064 15 H 4.483108 4.640039 4.533464 3.063535 2.135116 16 H 2.635321 4.658184 3.077144 4.548164 3.385515 17 H 4.077294 3.615455 3.226523 4.021539 2.167218 18 C 2.775916 5.374983 3.947736 4.375896 2.923852 19 H 2.333970 5.714012 4.021322 4.637161 3.842752 20 H 3.753530 6.293961 4.901628 5.408539 3.506700 21 C 3.454147 5.372459 4.375618 3.947232 2.517625 22 H 3.443958 5.721746 4.650412 4.028870 3.388456 23 H 4.503412 6.283717 5.403037 4.897544 2.999114 11 12 13 14 15 11 C 0.000000 12 C 2.732734 0.000000 13 C 2.401615 1.382401 0.000000 14 H 2.146089 3.378100 2.167448 0.000000 15 H 1.088942 3.814825 3.385246 2.458805 0.000000 16 H 3.814155 1.088910 2.134836 4.268966 4.890555 17 H 3.377606 2.144939 1.087110 2.490789 4.269017 18 C 2.559743 1.514347 2.519172 4.010402 3.541292 19 H 3.320673 2.155455 3.386053 4.920837 4.207292 20 H 3.285616 2.129448 3.010469 4.549503 4.227479 21 C 1.514942 2.559130 2.921083 3.491084 2.218893 22 H 2.156225 3.328233 3.846542 4.290571 2.504274 23 H 2.128714 3.275579 3.492210 3.860554 2.586638 16 17 18 19 20 16 H 0.000000 17 H 2.457679 0.000000 18 C 2.218789 3.492441 0.000000 19 H 2.505761 4.288342 1.098390 0.000000 20 H 2.585537 3.871960 1.098777 1.746548 0.000000 21 C 3.541347 4.007611 1.557650 2.204061 2.181171 22 H 4.215678 4.925345 2.203627 2.343690 2.892697 23 H 4.219082 4.533626 2.181412 2.901736 2.279657 21 22 23 21 C 0.000000 22 H 1.098272 0.000000 23 H 1.098669 1.747063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587590 0.002223 0.208821 2 6 0 0.755266 -0.693305 -0.886486 3 6 0 0.757547 0.690071 -0.892069 4 1 0 3.496634 0.003076 -0.418551 5 1 0 0.452369 -1.348481 -1.691923 6 1 0 0.449277 1.343800 -1.696238 7 1 0 2.853023 0.005047 1.269667 8 8 0 1.795995 1.145009 -0.085057 9 8 0 1.800445 -1.143498 -0.082258 10 6 0 -0.811889 -0.698533 1.470223 11 6 0 -1.095600 -1.365233 0.292028 12 6 0 -1.110866 1.367439 0.281568 13 6 0 -0.818817 0.712865 1.463632 14 1 0 -0.367487 -1.232332 2.306448 15 1 0 -0.953530 -2.443999 0.248746 16 1 0 -0.974798 2.446464 0.227577 17 1 0 -0.379509 1.258401 2.295021 18 6 0 -2.083266 0.771076 -0.714443 19 1 0 -1.877031 1.156608 -1.722060 20 1 0 -3.090761 1.132648 -0.466388 21 6 0 -2.081438 -0.786524 -0.702088 22 1 0 -1.886480 -1.187008 -1.705983 23 1 0 -3.084385 -1.146782 -0.434907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530551 0.9986054 0.9270894 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0873433373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002969 -0.000178 -0.001175 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582721 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000125178 0.000089309 0.000150008 2 6 0.000280036 -0.000012764 -0.000337804 3 6 -0.000536993 -0.000044402 0.000034100 4 1 -0.000034484 0.000031547 -0.000031244 5 1 -0.000058971 -0.000013844 0.000044394 6 1 0.000030005 -0.000031926 -0.000064165 7 1 0.000029968 -0.000042491 0.000032610 8 8 0.000366136 -0.000044948 0.000057806 9 8 -0.000272681 0.000033955 0.000111473 10 6 0.000047000 -0.000054574 -0.000115767 11 6 -0.000142160 0.000049334 0.000134337 12 6 0.000155402 0.000081496 -0.000115179 13 6 -0.000054133 -0.000017881 0.000120285 14 1 0.000046135 0.000008674 -0.000022942 15 1 0.000042775 0.000009125 -0.000019239 16 1 -0.000064572 0.000013379 0.000045461 17 1 -0.000004603 0.000003185 -0.000003239 18 6 -0.000104087 -0.000025069 -0.000012406 19 1 0.000000114 -0.000008752 0.000011019 20 1 0.000018224 0.000007927 0.000005426 21 6 0.000135942 -0.000032243 -0.000010692 22 1 0.000006519 0.000002125 -0.000007766 23 1 -0.000010752 -0.000001163 -0.000006476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536993 RMS 0.000116778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354843 RMS 0.000045035 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00001 0.00262 0.00396 0.00472 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02373 0.02528 0.02836 0.03216 0.03507 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09195 0.09443 Eigenvalues --- 0.09546 0.10141 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12634 0.14564 0.18600 0.18980 Eigenvalues --- 0.23119 0.25514 0.25787 0.25892 0.28657 Eigenvalues --- 0.29171 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31968 0.32750 0.33968 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37302 0.38792 0.39089 Eigenvalues --- 0.41532 0.41593 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56284 -0.56094 -0.17477 0.17419 0.15634 D17 R5 D63 D42 D70 1 -0.15625 0.12382 0.11812 -0.11712 -0.11223 RFO step: Lambda0=1.252667241D-10 Lambda=-1.15011642D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02797453 RMS(Int)= 0.00049044 Iteration 2 RMS(Cart)= 0.00061371 RMS(Int)= 0.00013088 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08724 -0.00001 0.00000 -0.00009 -0.00009 2.08714 R2 2.06652 0.00004 0.00000 0.00035 0.00035 2.06687 R3 2.68510 -0.00003 0.00000 -0.00186 -0.00183 2.68327 R4 2.68381 0.00011 0.00000 0.00218 0.00222 2.68603 R5 2.61423 -0.00006 0.00000 -0.00025 -0.00034 2.61389 R6 2.04382 -0.00001 0.00000 -0.00070 -0.00070 2.04312 R7 2.63334 -0.00004 0.00000 -0.00189 -0.00190 2.63145 R8 4.33654 -0.00004 0.00000 0.02189 0.02187 4.35841 R9 2.04325 0.00002 0.00000 0.00070 0.00070 2.04395 R10 2.62978 0.00035 0.00000 0.00577 0.00576 2.63554 R11 4.36163 -0.00001 0.00000 -0.02450 -0.02452 4.33712 R12 2.61379 -0.00008 0.00000 -0.00262 -0.00265 2.61113 R13 2.66722 0.00001 0.00000 0.00015 0.00008 2.66729 R14 2.05425 0.00000 0.00000 0.00022 0.00022 2.05447 R15 2.05780 0.00000 0.00000 -0.00040 -0.00040 2.05740 R16 2.86283 -0.00005 0.00000 -0.00125 -0.00121 2.86162 R17 2.61236 0.00007 0.00000 0.00255 0.00251 2.61487 R18 2.05774 0.00000 0.00000 0.00039 0.00039 2.05813 R19 2.86170 0.00005 0.00000 0.00108 0.00112 2.86282 R20 2.05434 0.00000 0.00000 -0.00028 -0.00028 2.05406 R21 2.07566 -0.00001 0.00000 0.00068 0.00068 2.07634 R22 2.07639 -0.00001 0.00000 -0.00059 -0.00059 2.07580 R23 2.94353 0.00003 0.00000 0.00004 0.00015 2.94368 R24 2.07543 0.00001 0.00000 -0.00080 -0.00080 2.07464 R25 2.07618 0.00001 0.00000 0.00060 0.00060 2.07679 A1 1.92970 0.00001 0.00000 0.00069 0.00069 1.93038 A2 1.91815 -0.00002 0.00000 -0.00097 -0.00095 1.91720 A3 1.91810 0.00000 0.00000 -0.00063 -0.00062 1.91748 A4 1.91112 0.00006 0.00000 0.00321 0.00319 1.91431 A5 1.91287 0.00003 0.00000 -0.00133 -0.00134 1.91152 A6 1.87304 -0.00009 0.00000 -0.00100 -0.00100 1.87204 A7 2.21834 0.00002 0.00000 0.00618 0.00599 2.22433 A8 1.90091 0.00001 0.00000 0.00379 0.00381 1.90472 A9 1.87151 0.00000 0.00000 -0.00656 -0.00679 1.86472 A10 2.03101 0.00002 0.00000 0.00279 0.00266 2.03367 A11 1.54999 -0.00001 0.00000 -0.00267 -0.00252 1.54747 A12 1.78642 -0.00009 0.00000 -0.01535 -0.01523 1.77119 A13 2.22325 -0.00003 0.00000 -0.00485 -0.00505 2.21820 A14 1.90265 -0.00007 0.00000 -0.00473 -0.00467 1.89798 A15 1.86511 0.00003 0.00000 0.00672 0.00649 1.87160 A16 2.03354 0.00005 0.00000 -0.00206 -0.00218 2.03135 A17 1.54074 0.00003 0.00000 0.00491 0.00505 1.54579 A18 1.78570 0.00003 0.00000 0.01119 0.01131 1.79701 A19 1.84703 0.00004 0.00000 0.00273 0.00268 1.84971 A20 1.84768 0.00011 0.00000 -0.00046 -0.00049 1.84719 A21 2.06805 0.00003 0.00000 0.00060 0.00044 2.06849 A22 2.09720 -0.00001 0.00000 0.00121 0.00128 2.09848 A23 2.09051 -0.00002 0.00000 -0.00046 -0.00039 2.09013 A24 1.70206 -0.00001 0.00000 -0.00274 -0.00262 1.69944 A25 1.73598 -0.00002 0.00000 -0.00721 -0.00716 1.72881 A26 1.64687 -0.00001 0.00000 0.00736 0.00717 1.65404 A27 2.07671 -0.00001 0.00000 0.00232 0.00229 2.07899 A28 2.10403 0.00003 0.00000 -0.00539 -0.00556 2.09847 A29 2.02333 0.00000 0.00000 0.00411 0.00433 2.02766 A30 1.69594 -0.00002 0.00000 0.00105 0.00116 1.69711 A31 1.73599 0.00005 0.00000 0.00833 0.00838 1.74437 A32 1.64064 -0.00001 0.00000 -0.00707 -0.00726 1.63338 A33 2.07739 -0.00001 0.00000 -0.00276 -0.00279 2.07460 A34 2.10783 -0.00002 0.00000 0.00575 0.00557 2.11339 A35 2.02401 0.00002 0.00000 -0.00383 -0.00360 2.02041 A36 2.06977 -0.00003 0.00000 -0.00060 -0.00077 2.06900 A37 2.09008 0.00002 0.00000 0.00027 0.00034 2.09042 A38 2.09636 0.00000 0.00000 -0.00180 -0.00174 2.09462 A39 1.92258 0.00000 0.00000 -0.00401 -0.00380 1.91878 A40 1.88673 0.00000 0.00000 0.00512 0.00532 1.89206 A41 1.96907 -0.00002 0.00000 -0.00146 -0.00213 1.96694 A42 1.83771 0.00000 0.00000 -0.00128 -0.00137 1.83634 A43 1.93697 0.00000 0.00000 0.00026 0.00043 1.93739 A44 1.90534 0.00002 0.00000 0.00161 0.00182 1.90717 A45 1.96921 0.00002 0.00000 0.00111 0.00043 1.96964 A46 1.92304 0.00000 0.00000 0.00403 0.00425 1.92729 A47 1.88515 -0.00001 0.00000 -0.00493 -0.00474 1.88041 A48 1.93649 0.00000 0.00000 -0.00036 -0.00017 1.93631 A49 1.90578 -0.00001 0.00000 -0.00133 -0.00113 1.90465 A50 1.83876 0.00000 0.00000 0.00129 0.00119 1.83995 D1 1.78486 0.00000 0.00000 -0.00023 -0.00024 1.78462 D2 -2.37543 0.00005 0.00000 0.00206 0.00206 -2.37337 D3 -0.30038 0.00006 0.00000 0.00167 0.00163 -0.29875 D4 -1.78945 0.00009 0.00000 0.00197 0.00198 -1.78747 D5 2.36974 0.00006 0.00000 0.00239 0.00239 2.37214 D6 0.29583 0.00002 0.00000 -0.00014 -0.00010 0.29572 D7 0.01088 -0.00007 0.00000 -0.04576 -0.04576 -0.03488 D8 -2.59034 0.00000 0.00000 -0.02184 -0.02193 -2.61228 D9 1.77497 -0.00002 0.00000 -0.03578 -0.03592 1.73905 D10 2.59354 0.00004 0.00000 -0.02056 -0.02047 2.57307 D11 -0.00769 0.00010 0.00000 0.00337 0.00336 -0.00432 D12 -1.92556 0.00009 0.00000 -0.01057 -0.01063 -1.93618 D13 -1.76868 -0.00006 0.00000 -0.03963 -0.03949 -1.80816 D14 1.91328 0.00000 0.00000 -0.01570 -0.01565 1.89763 D15 -0.00459 -0.00001 0.00000 -0.02965 -0.02964 -0.03423 D16 -0.17910 -0.00007 0.00000 -0.00196 -0.00199 -0.18108 D17 2.47088 0.00002 0.00000 0.02139 0.02135 2.49223 D18 -2.15660 -0.00003 0.00000 0.01114 0.01127 -2.14533 D19 -0.99237 0.00000 0.00000 0.02506 0.02490 -0.96747 D20 -3.10717 0.00002 0.00000 0.02522 0.02502 -3.08215 D21 1.13029 0.00002 0.00000 0.02057 0.02021 1.15050 D22 3.04455 -0.00002 0.00000 0.02091 0.02094 3.06549 D23 0.92976 0.00000 0.00000 0.02107 0.02106 0.95082 D24 -1.11597 0.00000 0.00000 0.01642 0.01624 -1.09972 D25 1.00676 -0.00003 0.00000 0.02001 0.02003 1.02678 D26 -1.10804 -0.00001 0.00000 0.02017 0.02015 -1.08789 D27 3.12942 0.00000 0.00000 0.01552 0.01533 -3.13843 D28 0.19110 -0.00008 0.00000 -0.00290 -0.00287 0.18824 D29 -2.47607 0.00000 0.00000 0.01896 0.01898 -2.45708 D30 2.16174 -0.00007 0.00000 0.00808 0.00792 2.16966 D31 1.00027 -0.00001 0.00000 0.02560 0.02574 1.02601 D32 3.11412 -0.00001 0.00000 0.02507 0.02524 3.13936 D33 -1.12404 0.00002 0.00000 0.02092 0.02126 -1.10279 D34 -3.03623 -0.00002 0.00000 0.02361 0.02359 -3.01265 D35 -0.92238 -0.00002 0.00000 0.02307 0.02309 -0.89930 D36 1.12264 0.00000 0.00000 0.01892 0.01910 1.14175 D37 -0.99805 0.00005 0.00000 0.02347 0.02347 -0.97458 D38 1.11580 0.00005 0.00000 0.02293 0.02297 1.13877 D39 -3.12236 0.00007 0.00000 0.01879 0.01899 -3.10337 D40 1.15284 0.00003 0.00000 0.00848 0.00840 1.16123 D41 2.98950 -0.00001 0.00000 -0.00102 -0.00100 2.98850 D42 -0.58569 0.00004 0.00000 0.00272 0.00283 -0.58286 D43 -1.73882 0.00003 0.00000 0.00249 0.00240 -1.73643 D44 0.09784 -0.00001 0.00000 -0.00701 -0.00700 0.09085 D45 2.80583 0.00003 0.00000 -0.00327 -0.00316 2.80267 D46 0.00193 -0.00004 0.00000 -0.02560 -0.02560 -0.02367 D47 -2.89255 -0.00001 0.00000 -0.01580 -0.01580 -2.90836 D48 2.89457 -0.00003 0.00000 -0.01939 -0.01938 2.87519 D49 0.00009 -0.00001 0.00000 -0.00959 -0.00959 -0.00950 D50 -1.20886 -0.00002 0.00000 0.04575 0.04580 -1.16306 D51 0.96611 -0.00001 0.00000 0.04918 0.04917 1.01528 D52 2.96610 -0.00001 0.00000 0.05010 0.05018 3.01628 D53 0.56066 -0.00003 0.00000 0.04602 0.04602 0.60667 D54 2.73563 -0.00002 0.00000 0.04944 0.04938 2.78501 D55 -1.54757 -0.00002 0.00000 0.05036 0.05039 -1.49717 D56 -3.00191 0.00001 0.00000 0.04932 0.04935 -2.95256 D57 -0.82693 0.00002 0.00000 0.05274 0.05271 -0.77422 D58 1.17306 0.00002 0.00000 0.05367 0.05372 1.22678 D59 -1.15136 0.00004 0.00000 0.00778 0.00786 -1.14349 D60 1.74221 0.00002 0.00000 -0.00175 -0.00165 1.74056 D61 -2.98451 0.00000 0.00000 -0.00189 -0.00192 -2.98643 D62 -0.09094 -0.00003 0.00000 -0.01142 -0.01144 -0.10238 D63 0.57686 0.00001 0.00000 0.00133 0.00120 0.57806 D64 -2.81276 -0.00001 0.00000 -0.00821 -0.00831 -2.82107 D65 -0.95685 -0.00002 0.00000 0.04897 0.04898 -0.90786 D66 -2.95622 -0.00002 0.00000 0.04977 0.04969 -2.90653 D67 1.21829 -0.00003 0.00000 0.04516 0.04510 1.26339 D68 -2.71603 0.00001 0.00000 0.05106 0.05112 -2.66491 D69 1.56778 0.00001 0.00000 0.05186 0.05183 1.61961 D70 -0.54089 0.00000 0.00000 0.04725 0.04724 -0.49366 D71 0.83313 0.00003 0.00000 0.05402 0.05406 0.88719 D72 -1.16624 0.00003 0.00000 0.05482 0.05476 -1.11148 D73 3.00827 0.00002 0.00000 0.05022 0.05017 3.05844 D74 -0.01179 0.00002 0.00000 -0.06521 -0.06520 -0.07699 D75 -2.17940 0.00000 0.00000 -0.07108 -0.07100 -2.25040 D76 2.08463 0.00001 0.00000 -0.07165 -0.07168 2.01295 D77 2.15546 0.00001 0.00000 -0.07140 -0.07146 2.08400 D78 -0.01214 -0.00001 0.00000 -0.07726 -0.07726 -0.08941 D79 -2.03131 0.00000 0.00000 -0.07783 -0.07794 -2.10925 D80 -2.10981 0.00002 0.00000 -0.07185 -0.07180 -2.18161 D81 2.00577 0.00000 0.00000 -0.07771 -0.07761 1.92816 D82 -0.01340 0.00001 0.00000 -0.07828 -0.07828 -0.09168 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.131153 0.001800 NO RMS Displacement 0.027970 0.001200 NO Predicted change in Energy=-6.401738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577136 -0.014122 0.176172 2 6 0 0.714163 -0.670228 -0.890836 3 6 0 0.716862 0.712512 -0.854884 4 1 0 3.468110 0.003399 -0.476290 5 1 0 0.372068 -1.306208 -1.695467 6 1 0 0.403412 1.386120 -1.640941 7 1 0 2.871670 -0.047218 1.228988 8 8 0 1.782394 1.138186 -0.062080 9 8 0 1.777177 -1.148661 -0.129150 10 6 0 -0.770521 -0.705532 1.525917 11 6 0 -1.095500 -1.367562 0.357438 12 6 0 -1.119517 1.364825 0.357430 13 6 0 -0.797047 0.705683 1.530569 14 1 0 -0.287915 -1.238814 2.341184 15 1 0 -0.940576 -2.443544 0.297496 16 1 0 -1.000248 2.446446 0.312203 17 1 0 -0.342676 1.251340 2.353545 18 6 0 -2.101609 0.768837 -0.630160 19 1 0 -1.879073 1.129546 -1.643875 20 1 0 -3.103370 1.156172 -0.399789 21 6 0 -2.129405 -0.787991 -0.585035 22 1 0 -2.011338 -1.211888 -1.590841 23 1 0 -3.119054 -1.120706 -0.242001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244916 0.000000 3 C 2.247597 1.383210 0.000000 4 H 1.104467 2.865282 2.866277 0.000000 5 H 3.167782 1.081170 2.213751 3.575883 0.000000 6 H 3.160325 2.210835 1.081612 3.558188 2.693063 7 H 1.093740 3.088144 3.092396 1.807284 4.047901 8 O 1.419927 2.257945 1.394667 2.073873 3.260680 9 O 1.421385 1.392502 2.261619 2.075332 2.110094 10 C 3.675142 2.836588 3.145054 4.741035 3.470394 11 C 3.918280 2.306371 3.013484 4.837476 2.524270 12 C 3.949632 3.010315 2.295104 4.857457 3.684240 13 C 3.706430 3.168611 2.825305 4.765737 3.977668 14 H 3.794162 3.431240 3.877124 4.856848 4.090803 15 H 4.276810 2.700916 3.746434 5.101253 2.643571 16 H 4.344028 3.755019 2.705011 5.153292 4.471734 17 H 3.855860 3.916037 3.421545 4.907893 4.842149 18 C 4.811845 3.172923 2.827977 5.624175 3.399967 19 H 4.947560 3.245171 2.745051 5.587829 3.317107 20 H 5.828333 4.260331 3.872740 6.672262 4.452052 21 C 4.830097 2.862388 3.228864 5.654228 2.785494 22 H 5.060738 2.865617 3.418775 5.722193 2.387565 23 H 5.817729 3.913754 4.295411 6.686496 3.786147 6 7 8 9 10 6 H 0.000000 7 H 4.047622 0.000000 8 O 2.110892 2.063628 0.000000 9 O 3.255435 2.062918 2.287836 0.000000 10 C 3.972671 3.713099 3.526812 3.070241 0.000000 11 C 3.717932 4.270989 3.838885 2.921808 1.381752 12 C 2.512619 4.322389 2.940823 3.865903 2.402818 13 C 3.458696 3.757299 3.062206 3.580487 1.411472 14 H 4.819287 3.555257 3.963834 3.221069 1.087179 15 H 4.497796 4.598182 4.513607 3.040548 2.135093 16 H 2.628559 4.695807 3.097536 4.564392 3.385387 17 H 4.065800 3.644572 3.219312 4.051859 2.167341 18 C 2.770894 5.371767 3.942666 4.355777 2.931591 19 H 2.296863 5.675181 3.988545 4.566485 3.826745 20 H 3.727044 6.308896 4.897454 5.404187 3.551967 21 C 3.500980 5.371236 4.391561 3.949595 2.511869 22 H 3.547277 5.757748 4.717241 4.061205 3.392669 23 H 4.544115 6.261386 5.399921 4.897611 2.968755 11 12 13 14 15 11 C 0.000000 12 C 2.732492 0.000000 13 C 2.400761 1.383730 0.000000 14 H 2.145698 3.377243 2.167344 0.000000 15 H 1.088730 3.813041 3.385070 2.460488 0.000000 16 H 3.815465 1.089117 2.134470 4.266769 4.890376 17 H 3.377844 2.144956 1.086961 2.490786 4.270479 18 C 2.559649 1.514939 2.524801 4.018586 3.539483 19 H 3.294660 2.153486 3.380464 4.901184 4.173329 20 H 3.312727 2.133680 3.041110 4.601704 4.256975 21 C 1.514304 2.557876 2.912391 3.486701 2.221043 22 H 2.158421 3.351201 3.859376 4.293219 2.495862 23 H 2.124860 3.245817 3.445202 3.834337 2.605134 16 17 18 19 20 16 H 0.000000 17 H 2.455149 0.000000 18 C 2.217074 3.497020 0.000000 19 H 2.516505 4.284240 1.098750 0.000000 20 H 2.568046 3.900171 1.098463 1.745669 0.000000 21 C 3.541414 3.998315 1.557730 2.204712 2.182359 22 H 4.245855 4.940658 2.203254 2.345766 2.866852 23 H 4.185816 4.480148 2.180879 2.926848 2.282392 21 22 23 21 C 0.000000 22 H 1.097850 0.000000 23 H 1.098988 1.747775 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585998 -0.008944 0.209645 2 6 0 0.754252 -0.680969 -0.900642 3 6 0 0.754896 0.702124 -0.882665 4 1 0 3.494948 0.001081 -0.417696 5 1 0 0.435391 -1.327751 -1.706203 6 1 0 0.463160 1.365092 -1.685938 7 1 0 2.850844 -0.028004 1.270664 8 8 0 1.797399 1.139274 -0.065852 9 8 0 1.795794 -1.148256 -0.103211 10 6 0 -0.797757 -0.686476 1.473694 11 6 0 -1.089262 -1.364022 0.305278 12 6 0 -1.115328 1.368104 0.268959 13 6 0 -0.825467 0.724649 1.459193 14 1 0 -0.337858 -1.208560 2.309086 15 1 0 -0.931902 -2.440519 0.263752 16 1 0 -0.995649 2.449178 0.212998 17 1 0 -0.394822 1.281481 2.287424 18 6 0 -2.068820 0.758213 -0.737980 19 1 0 -1.818147 1.105946 -1.749660 20 1 0 -3.076952 1.147391 -0.540920 21 6 0 -2.096700 -0.797926 -0.673353 22 1 0 -1.950085 -1.234746 -1.669830 23 1 0 -3.095349 -1.127256 -0.353952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535411 0.9996032 0.9281122 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2123580309 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002143 -0.000452 0.000212 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490514807 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000384902 -0.000348379 -0.000525343 2 6 -0.000673099 -0.000163340 0.000761688 3 6 0.001763915 0.000099979 0.000014742 4 1 0.000089540 -0.000140345 0.000085598 5 1 0.000305148 0.000055985 -0.000148414 6 1 -0.000225128 0.000078963 0.000201793 7 1 -0.000087617 0.000163964 -0.000079871 8 8 -0.000978523 0.000207387 -0.000141403 9 8 0.000412813 0.000067488 -0.000137374 10 6 0.000157841 0.000190728 0.000557915 11 6 0.000062350 -0.000190724 -0.000518310 12 6 -0.000207435 0.000013147 0.000501698 13 6 -0.000026604 0.000105771 -0.000572013 14 1 -0.000035494 0.000029840 -0.000005687 15 1 -0.000188117 -0.000053476 0.000094200 16 1 0.000239226 -0.000050916 -0.000129212 17 1 -0.000051744 0.000034927 0.000064320 18 6 0.000211256 -0.000238567 -0.000038643 19 1 -0.000187017 -0.000010816 -0.000026460 20 1 -0.000049186 -0.000104599 0.000234278 21 6 -0.000303054 0.000180630 0.000035702 22 1 0.000186061 0.000047628 -0.000045693 23 1 -0.000030230 0.000024727 -0.000183511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763915 RMS 0.000342404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004066 RMS 0.000135625 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00030 0.00301 0.00406 0.00482 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02375 0.02529 0.02836 0.03217 0.03514 Eigenvalues --- 0.03610 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09192 0.09449 Eigenvalues --- 0.09549 0.10141 0.10659 0.10961 0.11802 Eigenvalues --- 0.11866 0.12635 0.14561 0.18585 0.18979 Eigenvalues --- 0.23120 0.25512 0.25789 0.25876 0.28651 Eigenvalues --- 0.29186 0.29885 0.30411 0.31509 0.31910 Eigenvalues --- 0.31969 0.32751 0.33969 0.35268 0.35271 Eigenvalues --- 0.35973 0.36064 0.37325 0.38792 0.39094 Eigenvalues --- 0.41537 0.41591 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56268 -0.56099 0.17478 -0.17427 0.15654 D17 R5 D63 D42 D70 1 -0.15612 0.12381 0.11863 -0.11665 -0.11255 RFO step: Lambda0=8.063940101D-08 Lambda=-1.30574704D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03027642 RMS(Int)= 0.00056376 Iteration 2 RMS(Cart)= 0.00070696 RMS(Int)= 0.00015029 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08714 0.00002 0.00000 0.00003 0.00003 2.08717 R2 2.06687 -0.00011 0.00000 -0.00026 -0.00026 2.06661 R3 2.68327 0.00012 0.00000 0.00043 0.00050 2.68378 R4 2.68603 -0.00036 0.00000 -0.00086 -0.00078 2.68525 R5 2.61389 0.00019 0.00000 0.00041 0.00028 2.61417 R6 2.04312 -0.00002 0.00000 0.00027 0.00027 2.04339 R7 2.63145 -0.00015 0.00000 -0.00045 -0.00047 2.63097 R8 4.35841 0.00007 0.00000 -0.00279 -0.00280 4.35561 R9 2.04395 -0.00003 0.00000 -0.00029 -0.00029 2.04367 R10 2.63554 -0.00100 0.00000 -0.00256 -0.00259 2.63295 R11 4.33712 0.00010 0.00000 0.00526 0.00524 4.34236 R12 2.61113 0.00048 0.00000 0.00142 0.00142 2.61255 R13 2.66729 0.00000 0.00000 -0.00003 -0.00005 2.66725 R14 2.05447 -0.00003 0.00000 -0.00013 -0.00013 2.05434 R15 2.05740 0.00002 0.00000 0.00032 0.00032 2.05772 R16 2.86162 0.00010 0.00000 0.00038 0.00040 2.86202 R17 2.61487 -0.00039 0.00000 -0.00131 -0.00132 2.61355 R18 2.05813 -0.00002 0.00000 -0.00031 -0.00031 2.05782 R19 2.86282 0.00006 0.00000 -0.00039 -0.00037 2.86245 R20 2.05406 0.00005 0.00000 0.00018 0.00018 2.05424 R21 2.07634 -0.00002 0.00000 -0.00075 -0.00075 2.07559 R22 2.07580 0.00006 0.00000 0.00040 0.00040 2.07619 R23 2.94368 -0.00027 0.00000 -0.00015 -0.00010 2.94358 R24 2.07464 0.00004 0.00000 0.00084 0.00084 2.07547 R25 2.07679 -0.00004 0.00000 -0.00041 -0.00041 2.07638 A1 1.93038 -0.00003 0.00000 -0.00053 -0.00053 1.92985 A2 1.91720 0.00011 0.00000 0.00060 0.00061 1.91782 A3 1.91748 -0.00007 0.00000 0.00041 0.00043 1.91790 A4 1.91431 -0.00026 0.00000 -0.00137 -0.00140 1.91291 A5 1.91152 -0.00005 0.00000 0.00005 0.00003 1.91155 A6 1.87204 0.00031 0.00000 0.00088 0.00090 1.87294 A7 2.22433 -0.00005 0.00000 -0.00218 -0.00227 2.22205 A8 1.90472 -0.00003 0.00000 -0.00224 -0.00219 1.90253 A9 1.86472 0.00003 0.00000 0.00212 0.00183 1.86655 A10 2.03367 -0.00003 0.00000 -0.00082 -0.00082 2.03285 A11 1.54747 0.00005 0.00000 -0.00387 -0.00374 1.54373 A12 1.77119 0.00014 0.00000 0.01337 0.01353 1.78471 A13 2.21820 0.00001 0.00000 0.00165 0.00156 2.21976 A14 1.89798 0.00023 0.00000 0.00290 0.00296 1.90094 A15 1.87160 -0.00009 0.00000 -0.00119 -0.00148 1.87013 A16 2.03135 -0.00012 0.00000 0.00028 0.00028 2.03163 A17 1.54579 -0.00005 0.00000 0.00147 0.00159 1.54738 A18 1.79701 -0.00011 0.00000 -0.01026 -0.01011 1.78690 A19 1.84971 -0.00023 0.00000 -0.00150 -0.00160 1.84811 A20 1.84719 -0.00030 0.00000 0.00024 0.00016 1.84735 A21 2.06849 -0.00015 0.00000 0.00095 0.00076 2.06925 A22 2.09848 0.00009 0.00000 -0.00184 -0.00175 2.09672 A23 2.09013 0.00005 0.00000 -0.00005 0.00004 2.09017 A24 1.69944 -0.00007 0.00000 -0.00189 -0.00176 1.69767 A25 1.72881 0.00006 0.00000 0.00682 0.00687 1.73569 A26 1.65404 0.00008 0.00000 -0.01031 -0.01048 1.64356 A27 2.07899 0.00004 0.00000 -0.00161 -0.00161 2.07739 A28 2.09847 -0.00005 0.00000 0.00770 0.00746 2.10592 A29 2.02766 -0.00002 0.00000 -0.00378 -0.00354 2.02412 A30 1.69711 0.00002 0.00000 0.00291 0.00304 1.70015 A31 1.74437 -0.00011 0.00000 -0.00798 -0.00792 1.73646 A32 1.63338 0.00005 0.00000 0.01069 0.01050 1.64388 A33 2.07460 0.00001 0.00000 0.00206 0.00206 2.07666 A34 2.11339 -0.00003 0.00000 -0.00709 -0.00733 2.10606 A35 2.02041 0.00004 0.00000 0.00257 0.00281 2.02322 A36 2.06900 0.00013 0.00000 -0.00023 -0.00042 2.06858 A37 2.09042 -0.00005 0.00000 -0.00014 -0.00005 2.09037 A38 2.09462 -0.00006 0.00000 0.00200 0.00208 2.09670 A39 1.91878 0.00001 0.00000 0.00338 0.00364 1.92242 A40 1.89206 -0.00006 0.00000 -0.00597 -0.00572 1.88634 A41 1.96694 0.00016 0.00000 0.00289 0.00204 1.96898 A42 1.83634 0.00005 0.00000 0.00201 0.00189 1.83823 A43 1.93739 -0.00010 0.00000 -0.00094 -0.00071 1.93668 A44 1.90717 -0.00008 0.00000 -0.00164 -0.00137 1.90580 A45 1.96964 -0.00008 0.00000 0.00053 -0.00031 1.96933 A46 1.92729 0.00001 0.00000 -0.00443 -0.00415 1.92315 A47 1.88041 0.00008 0.00000 0.00488 0.00512 1.88554 A48 1.93631 0.00002 0.00000 0.00020 0.00043 1.93674 A49 1.90465 -0.00003 0.00000 0.00050 0.00077 1.90541 A50 1.83995 0.00000 0.00000 -0.00161 -0.00173 1.83822 D1 1.78462 -0.00001 0.00000 0.00426 0.00425 1.78887 D2 -2.37337 -0.00014 0.00000 0.00310 0.00309 -2.37028 D3 -0.29875 -0.00017 0.00000 0.00291 0.00287 -0.29588 D4 -1.78747 -0.00024 0.00000 0.00018 0.00019 -1.78728 D5 2.37214 -0.00013 0.00000 0.00054 0.00056 2.37269 D6 0.29572 0.00003 0.00000 0.00165 0.00170 0.29742 D7 -0.03488 0.00026 0.00000 0.02726 0.02726 -0.00762 D8 -2.61228 0.00005 0.00000 0.01796 0.01791 -2.59436 D9 1.73905 0.00012 0.00000 0.02902 0.02890 1.76795 D10 2.57307 0.00002 0.00000 0.01634 0.01639 2.58946 D11 -0.00432 -0.00018 0.00000 0.00704 0.00704 0.00272 D12 -1.93618 -0.00011 0.00000 0.01810 0.01803 -1.91816 D13 -1.80816 0.00019 0.00000 0.03168 0.03180 -1.77636 D14 1.89763 -0.00002 0.00000 0.02238 0.02245 1.92008 D15 -0.03423 0.00005 0.00000 0.03344 0.03344 -0.00079 D16 -0.18108 0.00010 0.00000 -0.00519 -0.00521 -0.18630 D17 2.49223 -0.00011 0.00000 -0.01518 -0.01520 2.47703 D18 -2.14533 0.00001 0.00000 -0.01290 -0.01271 -2.15803 D19 -0.96747 0.00000 0.00000 -0.02814 -0.02823 -0.99570 D20 -3.08215 -0.00003 0.00000 -0.02765 -0.02779 -3.10993 D21 1.15050 -0.00004 0.00000 -0.02268 -0.02298 1.12752 D22 3.06549 0.00003 0.00000 -0.02484 -0.02481 3.04069 D23 0.95082 -0.00001 0.00000 -0.02435 -0.02437 0.92645 D24 -1.09972 -0.00002 0.00000 -0.01938 -0.01956 -1.11929 D25 1.02678 0.00004 0.00000 -0.02419 -0.02419 1.00260 D26 -1.08789 0.00000 0.00000 -0.02370 -0.02375 -1.11164 D27 -3.13843 -0.00001 0.00000 -0.01872 -0.01894 3.12581 D28 0.18824 0.00016 0.00000 -0.00612 -0.00609 0.18215 D29 -2.45708 -0.00005 0.00000 -0.01468 -0.01465 -2.47174 D30 2.16966 0.00010 0.00000 -0.01113 -0.01133 2.15833 D31 1.02601 0.00006 0.00000 -0.02908 -0.02899 0.99702 D32 3.13936 0.00005 0.00000 -0.02813 -0.02800 3.11136 D33 -1.10279 0.00008 0.00000 -0.02432 -0.02403 -1.12681 D34 -3.01265 0.00003 0.00000 -0.02702 -0.02704 -3.03969 D35 -0.89930 0.00002 0.00000 -0.02606 -0.02605 -0.92535 D36 1.14175 0.00005 0.00000 -0.02226 -0.02208 1.11967 D37 -0.97458 -0.00011 0.00000 -0.02727 -0.02725 -1.00183 D38 1.13877 -0.00012 0.00000 -0.02632 -0.02626 1.11251 D39 -3.10337 -0.00009 0.00000 -0.02251 -0.02229 -3.12566 D40 1.16123 0.00001 0.00000 -0.00870 -0.00879 1.15244 D41 2.98850 0.00004 0.00000 -0.00226 -0.00222 2.98628 D42 -0.58286 -0.00003 0.00000 0.00283 0.00297 -0.57988 D43 -1.73643 0.00000 0.00000 -0.00436 -0.00447 -1.74090 D44 0.09085 0.00004 0.00000 0.00208 0.00210 0.09295 D45 2.80267 -0.00004 0.00000 0.00718 0.00730 2.80997 D46 -0.02367 0.00003 0.00000 0.02099 0.02098 -0.00268 D47 -2.90836 -0.00003 0.00000 0.01362 0.01361 -2.89475 D48 2.87519 0.00005 0.00000 0.01641 0.01642 2.89160 D49 -0.00950 -0.00002 0.00000 0.00904 0.00904 -0.00046 D50 -1.16306 0.00001 0.00000 -0.04744 -0.04733 -1.21039 D51 1.01528 -0.00001 0.00000 -0.05019 -0.05019 0.96509 D52 3.01628 0.00004 0.00000 -0.05171 -0.05159 2.96470 D53 0.60667 -0.00003 0.00000 -0.05440 -0.05439 0.55229 D54 2.78501 -0.00006 0.00000 -0.05715 -0.05725 2.72776 D55 -1.49717 -0.00001 0.00000 -0.05867 -0.05864 -1.55581 D56 -2.95256 -0.00009 0.00000 -0.04904 -0.04899 -3.00154 D57 -0.77422 -0.00012 0.00000 -0.05180 -0.05185 -0.82607 D58 1.22678 -0.00007 0.00000 -0.05331 -0.05324 1.17354 D59 -1.14349 -0.00010 0.00000 -0.00844 -0.00833 -1.15182 D60 1.74056 -0.00003 0.00000 -0.00138 -0.00125 1.73931 D61 -2.98643 0.00002 0.00000 -0.00141 -0.00145 -2.98788 D62 -0.10238 0.00009 0.00000 0.00565 0.00563 -0.09675 D63 0.57806 -0.00003 0.00000 0.00454 0.00439 0.58245 D64 -2.82107 0.00004 0.00000 0.01160 0.01147 -2.80961 D65 -0.90786 0.00000 0.00000 -0.04995 -0.04995 -0.95781 D66 -2.90653 -0.00003 0.00000 -0.05085 -0.05097 -2.95750 D67 1.26339 0.00000 0.00000 -0.04652 -0.04662 1.21676 D68 -2.66491 -0.00005 0.00000 -0.05882 -0.05872 -2.72363 D69 1.61961 -0.00008 0.00000 -0.05972 -0.05974 1.55987 D70 -0.49366 -0.00005 0.00000 -0.05539 -0.05539 -0.54905 D71 0.88719 -0.00009 0.00000 -0.05302 -0.05298 0.83421 D72 -1.11148 -0.00012 0.00000 -0.05393 -0.05400 -1.16548 D73 3.05844 -0.00009 0.00000 -0.04960 -0.04965 3.00879 D74 -0.07699 0.00003 0.00000 0.07419 0.07420 -0.00278 D75 -2.25040 0.00005 0.00000 0.07949 0.07958 -2.17081 D76 2.01295 0.00006 0.00000 0.08103 0.08099 2.09394 D77 2.08400 0.00009 0.00000 0.08006 0.07997 2.16398 D78 -0.08941 0.00012 0.00000 0.08535 0.08535 -0.00405 D79 -2.10925 0.00012 0.00000 0.08690 0.08676 -2.02248 D80 -2.18161 0.00005 0.00000 0.08100 0.08105 -2.10057 D81 1.92816 0.00007 0.00000 0.08629 0.08643 2.01459 D82 -0.09168 0.00008 0.00000 0.08784 0.08784 -0.00384 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.142741 0.001800 NO RMS Displacement 0.030265 0.001200 NO Predicted change in Energy=-7.382992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578739 0.000673 0.173883 2 6 0 0.717626 -0.690071 -0.873492 3 6 0 0.715557 0.693281 -0.870403 4 1 0 3.469775 0.001751 -0.478753 5 1 0 0.387095 -1.344270 -1.668485 6 1 0 0.388512 1.348163 -1.666474 7 1 0 2.873718 -0.001560 1.226949 8 8 0 1.781578 1.144828 -0.095177 9 8 0 1.781515 -1.143643 -0.098396 10 6 0 -0.785069 -0.706914 1.528979 11 6 0 -1.108925 -1.367337 0.358395 12 6 0 -1.106425 1.365417 0.357955 13 6 0 -0.785277 0.704533 1.529652 14 1 0 -0.318219 -1.246809 2.348965 15 1 0 -0.970645 -2.446088 0.304772 16 1 0 -0.969659 2.444510 0.306281 17 1 0 -0.319038 1.243945 2.350233 18 6 0 -2.114161 0.778632 -0.608791 19 1 0 -1.940350 1.169977 -1.620237 20 1 0 -3.111201 1.141994 -0.324254 21 6 0 -2.116948 -0.779041 -0.606778 22 1 0 -1.948656 -1.173654 -1.617821 23 1 0 -3.114400 -1.137726 -0.317413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244519 0.000000 3 C 2.245370 1.383357 0.000000 4 H 1.104481 2.865094 2.866586 0.000000 5 H 3.163305 1.081314 2.212790 3.567934 0.000000 6 H 3.162236 2.211682 1.081461 3.566186 2.692435 7 H 1.093602 3.087821 3.088583 1.806852 4.045949 8 O 1.420193 2.259341 1.393295 2.074551 3.258142 9 O 1.420972 1.392251 2.259768 2.075288 2.109465 10 C 3.694884 2.833768 3.157444 4.757824 3.464674 11 C 3.937558 2.304890 3.014104 4.851773 2.519295 12 C 3.934062 3.011421 2.297879 4.847811 3.698576 13 C 3.694609 3.158914 2.830705 4.757421 3.974938 14 H 3.831392 3.430330 3.898329 4.889150 4.080058 15 H 4.312992 2.705949 3.752326 5.130609 2.636513 16 H 4.310568 3.750252 2.700248 5.127564 4.482782 17 H 3.831363 3.899678 3.427260 4.888896 4.831933 18 C 4.820903 3.200964 2.843066 5.639219 3.447600 19 H 5.000831 3.329000 2.800595 5.651300 3.426481 20 H 5.824618 4.279958 3.891491 6.680813 4.497393 21 C 4.823574 2.848483 3.203172 5.642472 2.777937 22 H 5.008648 2.810149 3.337980 5.660252 2.342522 23 H 5.826591 3.897953 4.280999 6.683996 3.758793 6 7 8 9 10 6 H 0.000000 7 H 4.045973 0.000000 8 O 2.109728 2.062763 0.000000 9 O 3.257058 2.062474 2.288473 0.000000 10 C 3.976375 3.738378 3.557317 3.070250 0.000000 11 C 3.703560 4.298974 3.856385 2.934849 1.382501 12 C 2.516634 4.297129 2.931647 3.852770 2.401900 13 C 3.465150 3.738775 3.069638 3.557347 1.411447 14 H 4.832919 3.605278 4.012843 3.226314 1.087112 15 H 4.486587 4.648145 4.541956 3.071367 2.134911 16 H 2.634078 4.647842 3.069144 4.539555 3.385341 17 H 4.079880 3.606486 3.225282 4.013562 2.167370 18 C 2.776046 5.371925 3.946477 4.374007 2.922908 19 H 2.336127 5.714387 4.022337 4.639087 3.843820 20 H 3.753939 6.287544 4.898140 5.404982 3.501974 21 C 3.453301 5.373433 4.377386 3.948342 2.518047 22 H 3.438646 5.720298 4.648489 4.027870 3.387348 23 H 4.502223 6.287566 5.406482 4.900815 3.003422 11 12 13 14 15 11 C 0.000000 12 C 2.732756 0.000000 13 C 2.401924 1.383033 0.000000 14 H 2.145253 3.377738 2.167291 0.000000 15 H 1.088898 3.814294 3.385425 2.458181 0.000000 16 H 3.814746 1.088952 2.134984 4.268813 4.890598 17 H 3.377889 2.145671 1.087059 2.490755 4.269056 18 C 2.559518 1.514743 2.518802 4.009506 3.541334 19 H 3.323284 2.155660 3.387128 4.922065 4.209741 20 H 3.282052 2.129426 3.006371 4.544582 4.225162 21 C 1.514517 2.559407 2.922101 3.491511 2.219004 22 H 2.155943 3.325647 3.845468 4.289413 2.504388 23 H 2.128701 3.279300 3.497196 3.865242 2.587395 16 17 18 19 20 16 H 0.000000 17 H 2.458130 0.000000 18 C 2.218646 3.492106 0.000000 19 H 2.505623 4.289377 1.098355 0.000000 20 H 2.584633 3.867744 1.098673 1.746782 0.000000 21 C 3.541360 4.008599 1.557677 2.203851 2.181453 22 H 4.213278 4.924011 2.203850 2.343647 2.896041 23 H 4.221531 4.539024 2.181241 2.898489 2.279733 21 22 23 21 C 0.000000 22 H 1.098294 0.000000 23 H 1.098771 1.746800 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587148 -0.001737 0.209415 2 6 0 0.756551 -0.689780 -0.892120 3 6 0 0.755530 0.693569 -0.887586 4 1 0 3.496694 -0.000724 -0.417166 5 1 0 0.448624 -1.342851 -1.697054 6 1 0 0.452194 1.349577 -1.692073 7 1 0 2.851533 -0.005341 1.270571 8 8 0 1.799046 1.143382 -0.081351 9 8 0 1.797197 -1.145083 -0.087061 10 6 0 -0.815039 -0.707898 1.465849 11 6 0 -1.105432 -1.366800 0.285667 12 6 0 -1.100677 1.365951 0.288273 13 6 0 -0.814107 0.703546 1.468052 14 1 0 -0.372554 -1.249063 2.298411 15 1 0 -0.966545 -2.445610 0.234894 16 1 0 -0.961587 2.444981 0.241752 17 1 0 -0.371364 1.241688 2.302365 18 6 0 -2.080501 0.781054 -0.707863 19 1 0 -1.877177 1.173326 -1.713430 20 1 0 -3.085058 1.144962 -0.451896 21 6 0 -2.084624 -0.776618 -0.707626 22 1 0 -1.887474 -1.170298 -1.713805 23 1 0 -3.090325 -1.134760 -0.447631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529639 0.9987383 0.9272202 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0930561318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005210 0.000363 0.000998 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585013 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026332 -0.000180490 -0.000019353 2 6 -0.000287941 0.000001165 0.000018177 3 6 0.000329179 -0.000013906 -0.000098384 4 1 0.000010081 -0.000046505 -0.000001424 5 1 0.000032824 0.000019125 -0.000033836 6 1 -0.000042152 0.000004897 0.000025578 7 1 0.000004711 0.000045631 0.000007347 8 8 -0.000278510 0.000068761 0.000055815 9 8 0.000172192 0.000111417 0.000044878 10 6 0.000024010 0.000019035 0.000115781 11 6 0.000037135 -0.000035774 -0.000095754 12 6 -0.000042986 -0.000007350 0.000117382 13 6 -0.000007337 0.000040398 -0.000125963 14 1 0.000007493 0.000006479 -0.000010342 15 1 -0.000038729 -0.000011097 0.000026149 16 1 0.000029898 -0.000008314 -0.000010916 17 1 0.000007090 0.000003479 0.000001980 18 6 0.000065130 -0.000010521 -0.000012850 19 1 -0.000018411 -0.000005575 0.000000632 20 1 -0.000005029 -0.000001968 0.000023174 21 6 -0.000053678 0.000000346 0.000000844 22 1 0.000023439 0.000002049 -0.000004126 23 1 0.000005260 -0.000001282 -0.000024789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329179 RMS 0.000080460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122492 RMS 0.000027651 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00064 0.00311 0.00457 0.00520 Eigenvalues --- 0.01346 0.01447 0.01499 0.01604 0.02306 Eigenvalues --- 0.02395 0.02529 0.02839 0.03214 0.03546 Eigenvalues --- 0.03627 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07203 0.07504 Eigenvalues --- 0.07547 0.07949 0.08525 0.09194 0.09499 Eigenvalues --- 0.09576 0.10170 0.10659 0.10972 0.11804 Eigenvalues --- 0.11868 0.12649 0.14569 0.18601 0.18980 Eigenvalues --- 0.23128 0.25521 0.25806 0.25893 0.28660 Eigenvalues --- 0.29241 0.29885 0.30413 0.31511 0.31912 Eigenvalues --- 0.31981 0.32757 0.33975 0.35269 0.35271 Eigenvalues --- 0.35974 0.36064 0.37420 0.38792 0.39114 Eigenvalues --- 0.41566 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56276 0.56133 -0.17479 0.17388 0.15670 D29 R5 D42 D63 D70 1 -0.15625 -0.12368 0.11755 -0.11749 0.11213 RFO step: Lambda0=4.435844587D-09 Lambda=-2.78560809D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165647 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08717 0.00001 0.00000 0.00005 0.00005 2.08721 R2 2.06661 0.00001 0.00000 -0.00002 -0.00002 2.06659 R3 2.68378 0.00012 0.00000 0.00075 0.00075 2.68452 R4 2.68525 -0.00011 0.00000 -0.00084 -0.00084 2.68441 R5 2.61417 -0.00003 0.00000 0.00002 0.00002 2.61419 R6 2.04339 0.00000 0.00000 0.00014 0.00014 2.04353 R7 2.63097 0.00011 0.00000 0.00107 0.00107 2.63204 R8 4.35561 -0.00002 0.00000 -0.00606 -0.00606 4.34955 R9 2.04367 0.00000 0.00000 -0.00011 -0.00011 2.04355 R10 2.63295 -0.00012 0.00000 -0.00088 -0.00088 2.63207 R11 4.34236 0.00000 0.00000 0.00551 0.00551 4.34787 R12 2.61255 0.00008 0.00000 0.00049 0.00048 2.61303 R13 2.66725 0.00001 0.00000 0.00000 0.00000 2.66725 R14 2.05434 -0.00001 0.00000 -0.00005 -0.00005 2.05429 R15 2.05772 0.00000 0.00000 0.00005 0.00005 2.05777 R16 2.86202 0.00001 0.00000 0.00020 0.00020 2.86223 R17 2.61355 -0.00009 0.00000 -0.00048 -0.00048 2.61307 R18 2.05782 0.00000 0.00000 -0.00005 -0.00005 2.05777 R19 2.86245 0.00000 0.00000 -0.00021 -0.00021 2.86224 R20 2.05424 0.00001 0.00000 0.00004 0.00004 2.05429 R21 2.07559 -0.00001 0.00000 -0.00006 -0.00006 2.07553 R22 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R23 2.94358 0.00000 0.00000 0.00000 0.00000 2.94358 R24 2.07547 0.00001 0.00000 0.00005 0.00005 2.07553 R25 2.07638 -0.00001 0.00000 -0.00009 -0.00009 2.07629 A1 1.92985 0.00000 0.00000 0.00007 0.00007 1.92993 A2 1.91782 0.00004 0.00000 0.00014 0.00014 1.91795 A3 1.91790 -0.00002 0.00000 -0.00005 -0.00005 1.91785 A4 1.91291 -0.00003 0.00000 -0.00073 -0.00073 1.91218 A5 1.91155 0.00003 0.00000 0.00074 0.00074 1.91229 A6 1.87294 -0.00002 0.00000 -0.00017 -0.00018 1.87276 A7 2.22205 -0.00001 0.00000 -0.00101 -0.00101 2.22104 A8 1.90253 -0.00004 0.00000 -0.00087 -0.00087 1.90166 A9 1.86655 0.00002 0.00000 0.00164 0.00164 1.86819 A10 2.03285 0.00003 0.00000 -0.00044 -0.00044 2.03241 A11 1.54373 0.00002 0.00000 0.00188 0.00188 1.54560 A12 1.78471 0.00000 0.00000 0.00077 0.00077 1.78548 A13 2.21976 0.00000 0.00000 0.00106 0.00106 2.22082 A14 1.90094 0.00004 0.00000 0.00069 0.00069 1.90164 A15 1.87013 -0.00001 0.00000 -0.00160 -0.00160 1.86852 A16 2.03163 0.00000 0.00000 0.00076 0.00076 2.03239 A17 1.54738 0.00000 0.00000 -0.00151 -0.00151 1.54587 A18 1.78690 -0.00007 0.00000 -0.00154 -0.00154 1.78536 A19 1.84811 0.00000 0.00000 -0.00059 -0.00059 1.84752 A20 1.84735 0.00002 0.00000 0.00020 0.00020 1.84755 A21 2.06925 -0.00003 0.00000 -0.00031 -0.00031 2.06894 A22 2.09672 0.00001 0.00000 -0.00003 -0.00003 2.09669 A23 2.09017 0.00001 0.00000 0.00009 0.00009 2.09026 A24 1.69767 -0.00002 0.00000 0.00091 0.00091 1.69858 A25 1.73569 0.00002 0.00000 0.00055 0.00055 1.73624 A26 1.64356 0.00000 0.00000 0.00014 0.00014 1.64370 A27 2.07739 0.00000 0.00000 -0.00036 -0.00036 2.07703 A28 2.10592 0.00000 0.00000 0.00012 0.00012 2.10604 A29 2.02412 0.00000 0.00000 -0.00043 -0.00042 2.02370 A30 1.70015 -0.00001 0.00000 -0.00124 -0.00124 1.69891 A31 1.73646 -0.00001 0.00000 -0.00041 -0.00041 1.73605 A32 1.64388 0.00000 0.00000 0.00000 0.00000 1.64388 A33 2.07666 -0.00001 0.00000 0.00031 0.00031 2.07697 A34 2.10606 0.00001 0.00000 -0.00004 -0.00004 2.10602 A35 2.02322 0.00001 0.00000 0.00043 0.00043 2.02365 A36 2.06858 0.00003 0.00000 0.00032 0.00032 2.06891 A37 2.09037 -0.00001 0.00000 -0.00012 -0.00012 2.09025 A38 2.09670 -0.00002 0.00000 -0.00001 -0.00001 2.09669 A39 1.92242 0.00000 0.00000 0.00034 0.00034 1.92275 A40 1.88634 -0.00001 0.00000 -0.00038 -0.00037 1.88597 A41 1.96898 0.00003 0.00000 0.00017 0.00017 1.96915 A42 1.83823 0.00001 0.00000 0.00000 0.00000 1.83823 A43 1.93668 -0.00001 0.00000 0.00001 0.00001 1.93668 A44 1.90580 -0.00001 0.00000 -0.00017 -0.00017 1.90563 A45 1.96933 -0.00002 0.00000 -0.00016 -0.00016 1.96917 A46 1.92315 0.00000 0.00000 -0.00037 -0.00037 1.92277 A47 1.88554 0.00001 0.00000 0.00040 0.00040 1.88594 A48 1.93674 0.00001 0.00000 -0.00004 -0.00004 1.93671 A49 1.90541 0.00000 0.00000 0.00019 0.00019 1.90560 A50 1.83822 0.00000 0.00000 0.00001 0.00001 1.83822 D1 1.78887 -0.00004 0.00000 -0.00292 -0.00292 1.78595 D2 -2.37028 -0.00004 0.00000 -0.00322 -0.00322 -2.37350 D3 -0.29588 -0.00003 0.00000 -0.00284 -0.00284 -0.29872 D4 -1.78728 -0.00003 0.00000 0.00126 0.00126 -1.78602 D5 2.37269 -0.00004 0.00000 0.00072 0.00072 2.37341 D6 0.29742 0.00000 0.00000 0.00129 0.00129 0.29871 D7 -0.00762 0.00005 0.00000 0.00707 0.00707 -0.00056 D8 -2.59436 -0.00002 0.00000 0.00197 0.00196 -2.59240 D9 1.76795 0.00004 0.00000 0.00419 0.00419 1.77214 D10 2.58946 0.00002 0.00000 0.00236 0.00236 2.59182 D11 0.00272 -0.00005 0.00000 -0.00274 -0.00274 -0.00002 D12 -1.91816 0.00001 0.00000 -0.00051 -0.00051 -1.91867 D13 -1.77636 0.00001 0.00000 0.00364 0.00364 -1.77272 D14 1.92008 -0.00006 0.00000 -0.00146 -0.00146 1.91862 D15 -0.00079 0.00000 0.00000 0.00077 0.00077 -0.00002 D16 -0.18630 0.00002 0.00000 0.00082 0.00081 -0.18548 D17 2.47703 -0.00001 0.00000 -0.00350 -0.00350 2.47353 D18 -2.15803 0.00001 0.00000 -0.00106 -0.00106 -2.15910 D19 -0.99570 0.00001 0.00000 -0.00068 -0.00068 -0.99638 D20 -3.10993 0.00001 0.00000 -0.00070 -0.00070 -3.11063 D21 1.12752 0.00001 0.00000 -0.00038 -0.00039 1.12713 D22 3.04069 0.00001 0.00000 -0.00065 -0.00065 3.04004 D23 0.92645 0.00001 0.00000 -0.00066 -0.00066 0.92579 D24 -1.11929 0.00000 0.00000 -0.00035 -0.00035 -1.11964 D25 1.00260 -0.00003 0.00000 -0.00069 -0.00069 1.00190 D26 -1.11164 -0.00002 0.00000 -0.00071 -0.00070 -1.11234 D27 3.12581 -0.00003 0.00000 -0.00039 -0.00039 3.12542 D28 0.18215 0.00005 0.00000 0.00336 0.00336 0.18551 D29 -2.47174 -0.00001 0.00000 -0.00123 -0.00123 -2.47297 D30 2.15833 0.00002 0.00000 0.00110 0.00110 2.15943 D31 0.99702 0.00002 0.00000 -0.00057 -0.00057 0.99645 D32 3.11136 0.00001 0.00000 -0.00069 -0.00069 3.11067 D33 -1.12681 0.00001 0.00000 -0.00032 -0.00032 -1.12713 D34 -3.03969 0.00001 0.00000 -0.00035 -0.00035 -3.04004 D35 -0.92535 0.00000 0.00000 -0.00047 -0.00047 -0.92582 D36 1.11967 0.00000 0.00000 -0.00010 -0.00010 1.11957 D37 -1.00183 0.00000 0.00000 -0.00005 -0.00005 -1.00188 D38 1.11251 -0.00001 0.00000 -0.00017 -0.00017 1.11234 D39 -3.12566 0.00000 0.00000 0.00020 0.00020 -3.12546 D40 1.15244 -0.00001 0.00000 -0.00029 -0.00029 1.15214 D41 2.98628 0.00001 0.00000 0.00081 0.00081 2.98709 D42 -0.57988 0.00000 0.00000 -0.00105 -0.00105 -0.58094 D43 -1.74090 0.00000 0.00000 0.00083 0.00083 -1.74007 D44 0.09295 0.00001 0.00000 0.00194 0.00194 0.09489 D45 2.80997 0.00001 0.00000 0.00007 0.00007 2.81004 D46 -0.00268 0.00000 0.00000 0.00248 0.00248 -0.00020 D47 -2.89475 0.00000 0.00000 0.00161 0.00161 -2.89313 D48 2.89160 0.00000 0.00000 0.00135 0.00135 2.89295 D49 -0.00046 0.00000 0.00000 0.00048 0.00048 0.00002 D50 -1.21039 0.00001 0.00000 -0.00289 -0.00289 -1.21328 D51 0.96509 0.00001 0.00000 -0.00334 -0.00334 0.96175 D52 2.96470 0.00001 0.00000 -0.00330 -0.00330 2.96139 D53 0.55229 -0.00001 0.00000 -0.00171 -0.00171 0.55058 D54 2.72776 -0.00001 0.00000 -0.00216 -0.00216 2.72561 D55 -1.55581 -0.00001 0.00000 -0.00212 -0.00212 -1.55793 D56 -3.00154 -0.00002 0.00000 -0.00351 -0.00351 -3.00505 D57 -0.82607 -0.00002 0.00000 -0.00396 -0.00396 -0.83003 D58 1.17354 -0.00002 0.00000 -0.00392 -0.00392 1.16962 D59 -1.15182 -0.00001 0.00000 -0.00045 -0.00045 -1.15228 D60 1.73931 -0.00001 0.00000 0.00040 0.00040 1.73971 D61 -2.98788 0.00001 0.00000 0.00069 0.00069 -2.98718 D62 -0.09675 0.00001 0.00000 0.00155 0.00155 -0.09520 D63 0.58245 -0.00002 0.00000 -0.00124 -0.00124 0.58121 D64 -2.80961 -0.00001 0.00000 -0.00038 -0.00038 -2.80998 D65 -0.95781 0.00000 0.00000 -0.00339 -0.00339 -0.96121 D66 -2.95750 0.00000 0.00000 -0.00336 -0.00336 -2.96087 D67 1.21676 0.00000 0.00000 -0.00300 -0.00300 1.21376 D68 -2.72363 0.00000 0.00000 -0.00193 -0.00193 -2.72555 D69 1.55987 0.00000 0.00000 -0.00190 -0.00190 1.55797 D70 -0.54905 0.00001 0.00000 -0.00153 -0.00153 -0.55058 D71 0.83421 -0.00001 0.00000 -0.00377 -0.00377 0.83044 D72 -1.16548 -0.00001 0.00000 -0.00374 -0.00374 -1.16922 D73 3.00879 -0.00001 0.00000 -0.00338 -0.00338 3.00541 D74 -0.00278 0.00000 0.00000 0.00273 0.00273 -0.00006 D75 -2.17081 0.00001 0.00000 0.00337 0.00337 -2.16745 D76 2.09394 0.00000 0.00000 0.00326 0.00326 2.09720 D77 2.16398 0.00001 0.00000 0.00330 0.00330 2.16728 D78 -0.00405 0.00002 0.00000 0.00394 0.00394 -0.00011 D79 -2.02248 0.00001 0.00000 0.00384 0.00384 -2.01865 D80 -2.10057 0.00000 0.00000 0.00321 0.00321 -2.09736 D81 2.01459 0.00001 0.00000 0.00384 0.00385 2.01843 D82 -0.00384 0.00001 0.00000 0.00374 0.00374 -0.00010 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007352 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.390607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578780 -0.000107 0.173825 2 6 0 0.716630 -0.691379 -0.871923 3 6 0 0.716533 0.691990 -0.871279 4 1 0 3.468878 0.000195 -0.480131 5 1 0 0.388048 -1.345683 -1.667737 6 1 0 0.388240 1.346804 -1.666812 7 1 0 2.875221 -0.000531 1.226471 8 8 0 1.781031 1.144149 -0.095151 9 8 0 1.781189 -1.144135 -0.096254 10 6 0 -0.785362 -0.706232 1.529071 11 6 0 -1.108102 -1.366547 0.357815 12 6 0 -1.107435 1.366222 0.358442 13 6 0 -0.785132 0.705213 1.529450 14 1 0 -0.318787 -1.246169 2.349149 15 1 0 -0.970767 -2.445479 0.304889 16 1 0 -0.969808 2.445152 0.306174 17 1 0 -0.318367 1.244551 2.349810 18 6 0 -2.115368 0.779147 -0.607748 19 1 0 -1.944043 1.172265 -1.618895 20 1 0 -3.112562 1.140396 -0.320881 21 6 0 -2.115772 -0.778530 -0.608066 22 1 0 -1.944766 -1.171347 -1.619384 23 1 0 -3.113136 -1.139354 -0.321242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244783 0.000000 3 C 2.244818 1.383370 0.000000 4 H 1.104506 2.864724 2.864783 0.000000 5 H 3.162472 1.081387 2.212320 3.565572 0.000000 6 H 3.162369 2.212211 1.081401 3.565375 2.692487 7 H 1.093591 3.088696 3.088702 1.806909 4.046220 8 O 1.420588 2.259533 1.392832 2.075010 3.257712 9 O 1.420527 1.392816 2.259539 2.074885 2.109744 10 C 3.694963 2.832132 3.157910 4.757572 3.464877 11 C 3.936255 2.301685 3.012895 4.849627 2.518285 12 C 3.935622 3.012431 2.300796 4.848905 3.700852 13 C 3.694739 3.157904 2.831726 4.757318 3.975491 14 H 3.831526 3.428583 3.898654 4.889238 4.079815 15 H 4.312343 2.703527 3.751542 5.129135 2.635751 16 H 4.311528 3.750975 2.702539 5.128160 4.484476 17 H 3.831127 3.898539 3.428083 4.888784 4.832082 18 C 4.822148 3.201944 2.845471 5.639757 3.450445 19 H 5.004421 3.333214 2.805041 5.654224 3.432360 20 H 5.825534 4.280393 3.894351 6.681375 4.499876 21 C 4.822459 2.846000 3.202134 5.640132 2.777352 22 H 5.004984 2.805725 3.333796 5.654904 2.339819 23 H 5.825880 3.895002 4.280505 6.681820 3.756848 6 7 8 9 10 6 H 0.000000 7 H 4.046167 0.000000 8 O 2.109752 2.062578 0.000000 9 O 3.257566 2.062605 2.288284 0.000000 10 C 3.975672 3.740247 3.556456 3.069303 0.000000 11 C 3.701408 4.299700 3.854330 2.933197 1.382757 12 C 2.517752 4.299190 2.932286 3.853932 2.401910 13 C 3.464756 3.740061 3.068744 3.556544 1.411446 14 H 4.832321 3.607451 4.012163 3.224950 1.087083 15 H 4.485076 4.649592 4.540688 3.070451 2.134942 16 H 2.635021 4.648931 3.069330 4.540144 3.385368 17 H 4.079583 3.607093 3.224187 4.012129 2.167314 18 C 2.777031 5.373847 3.946886 4.375362 2.922544 19 H 2.339296 5.718117 4.024769 4.643436 3.844605 20 H 3.756295 6.288844 4.898798 5.405399 3.499746 21 C 3.450806 5.374088 4.375483 3.947394 2.518446 22 H 3.433111 5.718564 4.643961 4.025345 3.387229 23 H 4.500130 6.289098 5.405402 4.899495 3.004960 11 12 13 14 15 11 C 0.000000 12 C 2.732769 0.000000 13 C 2.401922 1.382777 0.000000 14 H 2.145442 3.377790 2.167319 0.000000 15 H 1.088925 3.814526 3.385391 2.458134 0.000000 16 H 3.814556 1.088927 2.134923 4.268889 4.890631 17 H 3.377803 2.145455 1.087081 2.490719 4.268916 18 C 2.559472 1.514632 2.518454 4.009095 3.541360 19 H 3.324416 2.155782 3.387225 4.922972 4.211446 20 H 3.280739 2.129087 3.005002 4.542018 4.223431 21 C 1.514624 2.559462 2.922511 3.491841 2.218838 22 H 2.155788 3.324481 3.844656 4.289365 2.504977 23 H 2.129060 3.280658 3.499584 3.866624 2.586068 16 17 18 19 20 16 H 0.000000 17 H 2.458102 0.000000 18 C 2.218814 3.491842 0.000000 19 H 2.505049 4.289367 1.098323 0.000000 20 H 2.585920 3.866648 1.098722 1.746795 0.000000 21 C 3.541355 4.009058 1.557677 2.203830 2.181363 22 H 4.211577 4.923031 2.203846 2.343612 2.897242 23 H 4.223291 4.541834 2.181346 2.897285 2.279750 21 22 23 21 C 0.000000 22 H 1.098322 0.000000 23 H 1.098725 1.746792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587338 -0.000191 0.208603 2 6 0 0.755951 -0.691572 -0.890063 3 6 0 0.755904 0.691798 -0.889672 4 1 0 3.495848 -0.000048 -0.419524 5 1 0 0.450326 -1.346006 -1.694866 6 1 0 0.450623 1.346481 -1.694421 7 1 0 2.853429 -0.000437 1.269327 8 8 0 1.797698 1.144050 -0.083377 9 8 0 1.797775 -1.144234 -0.084062 10 6 0 -0.814368 -0.705922 1.466813 11 6 0 -1.103374 -1.366435 0.286891 12 6 0 -1.102591 1.366334 0.287044 13 6 0 -0.814080 0.705523 1.466944 14 1 0 -0.371562 -1.245730 2.300048 15 1 0 -0.964629 -2.445383 0.238126 16 1 0 -0.963467 2.445247 0.238555 17 1 0 -0.371038 1.244989 2.300271 18 6 0 -2.082392 0.779127 -0.707585 19 1 0 -1.882083 1.172053 -1.713467 20 1 0 -3.087395 1.140472 -0.449537 21 6 0 -2.082864 -0.778550 -0.707633 22 1 0 -1.882907 -1.171559 -1.713552 23 1 0 -3.088070 -1.139278 -0.449503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531575 0.9988611 0.9273020 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1137952167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000734 -0.000052 -0.000314 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586463 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003789 0.000027209 -0.000020741 2 6 0.000029958 0.000003040 -0.000013471 3 6 0.000017806 -0.000003442 -0.000021513 4 1 0.000003425 0.000007002 0.000001642 5 1 0.000000600 0.000006302 -0.000003948 6 1 -0.000004833 -0.000004150 -0.000000952 7 1 -0.000000325 -0.000005138 0.000003951 8 8 -0.000010380 -0.000024238 0.000025129 9 8 -0.000057681 -0.000010958 0.000031789 10 6 0.000006223 -0.000005762 -0.000010283 11 6 0.000002678 -0.000004547 0.000008437 12 6 -0.000008281 0.000012783 0.000006189 13 6 0.000008391 0.000003567 0.000000308 14 1 0.000003006 0.000000968 -0.000001835 15 1 -0.000002166 -0.000000781 0.000004839 16 1 -0.000002521 0.000000916 0.000004284 17 1 0.000001207 -0.000000658 -0.000001364 18 6 -0.000000785 -0.000006329 -0.000003733 19 1 0.000001414 -0.000001786 -0.000002085 20 1 0.000000603 -0.000001810 -0.000000453 21 6 0.000005234 0.000004491 -0.000003421 22 1 0.000002648 0.000003595 -0.000001267 23 1 -0.000000010 -0.000000273 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057681 RMS 0.000011981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025785 RMS 0.000006163 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00075 0.00294 0.00410 0.00507 Eigenvalues --- 0.01345 0.01449 0.01498 0.01605 0.02309 Eigenvalues --- 0.02401 0.02530 0.02833 0.03208 0.03552 Eigenvalues --- 0.03632 0.04080 0.04362 0.04646 0.05180 Eigenvalues --- 0.05189 0.05474 0.07097 0.07200 0.07504 Eigenvalues --- 0.07512 0.07951 0.08525 0.09170 0.09507 Eigenvalues --- 0.09586 0.10181 0.10658 0.10976 0.11804 Eigenvalues --- 0.11868 0.12651 0.14569 0.18601 0.18972 Eigenvalues --- 0.23124 0.25515 0.25804 0.25893 0.28661 Eigenvalues --- 0.29238 0.29885 0.30413 0.31511 0.31912 Eigenvalues --- 0.31960 0.32762 0.33980 0.35269 0.35271 Eigenvalues --- 0.35974 0.36064 0.37478 0.38792 0.39128 Eigenvalues --- 0.41567 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56304 0.56175 0.17473 -0.17349 -0.15665 D17 R5 D63 D42 D13 1 0.15537 -0.12335 -0.11748 0.11710 0.11272 RFO step: Lambda0=2.027600643D-09 Lambda=-1.69278974D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061888 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08721 0.00000 0.00000 0.00002 0.00002 2.08724 R2 2.06659 0.00000 0.00000 -0.00002 -0.00002 2.06657 R3 2.68452 -0.00002 0.00000 -0.00019 -0.00019 2.68433 R4 2.68441 0.00002 0.00000 0.00011 0.00011 2.68452 R5 2.61419 -0.00001 0.00000 0.00003 0.00003 2.61422 R6 2.04353 0.00000 0.00000 0.00003 0.00003 2.04355 R7 2.63204 -0.00002 0.00000 0.00004 0.00004 2.63208 R8 4.34955 -0.00001 0.00000 -0.00096 -0.00096 4.34860 R9 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04355 R10 2.63207 -0.00001 0.00000 0.00008 0.00008 2.63215 R11 4.34787 0.00000 0.00000 0.00041 0.00041 4.34829 R12 2.61303 -0.00001 0.00000 0.00003 0.00003 2.61306 R13 2.66725 0.00000 0.00000 0.00000 0.00000 2.66724 R14 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R16 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R17 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R22 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R23 2.94358 0.00000 0.00000 -0.00002 -0.00002 2.94356 R24 2.07553 0.00000 0.00000 0.00001 0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.92993 0.00000 0.00000 0.00009 0.00009 1.93002 A2 1.91795 0.00000 0.00000 -0.00004 -0.00004 1.91791 A3 1.91785 0.00001 0.00000 0.00010 0.00010 1.91795 A4 1.91218 0.00000 0.00000 0.00010 0.00010 1.91228 A5 1.91229 -0.00001 0.00000 -0.00014 -0.00014 1.91215 A6 1.87276 0.00000 0.00000 -0.00012 -0.00012 1.87264 A7 2.22104 -0.00001 0.00000 -0.00017 -0.00017 2.22087 A8 1.90166 0.00001 0.00000 -0.00007 -0.00007 1.90159 A9 1.86819 0.00000 0.00000 0.00015 0.00015 1.86834 A10 2.03241 0.00000 0.00000 0.00017 0.00017 2.03258 A11 1.54560 0.00001 0.00000 0.00030 0.00030 1.54590 A12 1.78548 -0.00003 0.00000 -0.00035 -0.00035 1.78514 A13 2.22082 0.00000 0.00000 0.00011 0.00011 2.22093 A14 1.90164 0.00000 0.00000 -0.00005 -0.00005 1.90158 A15 1.86852 0.00000 0.00000 -0.00011 -0.00011 1.86841 A16 2.03239 0.00001 0.00000 0.00016 0.00016 2.03255 A17 1.54587 0.00001 0.00000 0.00015 0.00015 1.54602 A18 1.78536 -0.00002 0.00000 -0.00049 -0.00049 1.78487 A19 1.84752 0.00000 0.00000 -0.00014 -0.00014 1.84738 A20 1.84755 -0.00001 0.00000 -0.00023 -0.00023 1.84733 A21 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A22 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09665 A23 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09023 A24 1.69858 -0.00001 0.00000 -0.00011 -0.00011 1.69848 A25 1.73624 0.00000 0.00000 0.00012 0.00012 1.73636 A26 1.64370 0.00000 0.00000 0.00005 0.00005 1.64375 A27 2.07703 0.00000 0.00000 -0.00009 -0.00009 2.07694 A28 2.10604 0.00000 0.00000 0.00012 0.00012 2.10616 A29 2.02370 0.00000 0.00000 -0.00005 -0.00005 2.02365 A30 1.69891 -0.00001 0.00000 -0.00026 -0.00026 1.69865 A31 1.73605 0.00000 0.00000 0.00003 0.00003 1.73608 A32 1.64388 0.00000 0.00000 0.00014 0.00014 1.64403 A33 2.07697 0.00000 0.00000 0.00003 0.00003 2.07699 A34 2.10602 0.00000 0.00000 -0.00007 -0.00007 2.10595 A35 2.02365 0.00000 0.00000 0.00008 0.00008 2.02373 A36 2.06891 0.00000 0.00000 0.00001 0.00001 2.06891 A37 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A38 2.09669 0.00000 0.00000 0.00002 0.00002 2.09671 A39 1.92275 0.00000 0.00000 0.00003 0.00003 1.92279 A40 1.88597 0.00000 0.00000 -0.00006 -0.00006 1.88591 A41 1.96915 0.00000 0.00000 0.00003 0.00003 1.96919 A42 1.83823 0.00000 0.00000 0.00004 0.00004 1.83827 A43 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A44 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A45 1.96917 0.00000 0.00000 -0.00001 -0.00001 1.96916 A46 1.92277 0.00000 0.00000 -0.00006 -0.00006 1.92271 A47 1.88594 0.00000 0.00000 0.00008 0.00008 1.88602 A48 1.93671 0.00000 0.00000 -0.00002 -0.00002 1.93668 A49 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A50 1.83822 0.00000 0.00000 0.00000 0.00000 1.83822 D1 1.78595 0.00000 0.00000 -0.00156 -0.00156 1.78438 D2 -2.37350 0.00000 0.00000 -0.00141 -0.00141 -2.37491 D3 -0.29872 -0.00001 0.00000 -0.00159 -0.00159 -0.30031 D4 -1.78602 0.00001 0.00000 0.00185 0.00185 -1.78417 D5 2.37341 0.00001 0.00000 0.00176 0.00176 2.37518 D6 0.29871 0.00001 0.00000 0.00178 0.00178 0.30049 D7 -0.00056 0.00000 0.00000 0.00090 0.00090 0.00034 D8 -2.59240 -0.00001 0.00000 0.00042 0.00042 -2.59198 D9 1.77214 0.00001 0.00000 0.00106 0.00106 1.77320 D10 2.59182 0.00002 0.00000 0.00082 0.00082 2.59264 D11 -0.00002 0.00000 0.00000 0.00034 0.00034 0.00032 D12 -1.91867 0.00002 0.00000 0.00098 0.00098 -1.91769 D13 -1.77272 -0.00001 0.00000 0.00045 0.00045 -1.77227 D14 1.91862 -0.00002 0.00000 -0.00003 -0.00003 1.91860 D15 -0.00002 0.00000 0.00000 0.00062 0.00062 0.00059 D16 -0.18548 -0.00001 0.00000 -0.00129 -0.00129 -0.18677 D17 2.47353 0.00000 0.00000 -0.00147 -0.00147 2.47206 D18 -2.15910 0.00000 0.00000 -0.00127 -0.00127 -2.16036 D19 -0.99638 0.00000 0.00000 -0.00061 -0.00061 -0.99699 D20 -3.11063 0.00000 0.00000 -0.00052 -0.00052 -3.11115 D21 1.12713 0.00000 0.00000 -0.00050 -0.00050 1.12663 D22 3.04004 0.00000 0.00000 -0.00057 -0.00057 3.03946 D23 0.92579 0.00000 0.00000 -0.00048 -0.00048 0.92531 D24 -1.11964 0.00000 0.00000 -0.00046 -0.00046 -1.12010 D25 1.00190 0.00000 0.00000 -0.00079 -0.00079 1.00112 D26 -1.11234 0.00000 0.00000 -0.00070 -0.00070 -1.11304 D27 3.12542 0.00000 0.00000 -0.00068 -0.00068 3.12474 D28 0.18551 0.00000 0.00000 0.00078 0.00078 0.18629 D29 -2.47297 0.00000 0.00000 0.00037 0.00037 -2.47259 D30 2.15943 0.00000 0.00000 0.00041 0.00041 2.15984 D31 0.99645 0.00000 0.00000 -0.00048 -0.00048 0.99597 D32 3.11067 0.00000 0.00000 -0.00051 -0.00051 3.11016 D33 -1.12713 0.00000 0.00000 -0.00039 -0.00039 -1.12752 D34 -3.04004 0.00000 0.00000 -0.00033 -0.00033 -3.04037 D35 -0.92582 0.00000 0.00000 -0.00036 -0.00036 -0.92618 D36 1.11957 0.00000 0.00000 -0.00024 -0.00024 1.11933 D37 -1.00188 0.00001 0.00000 -0.00016 -0.00016 -1.00205 D38 1.11234 0.00000 0.00000 -0.00019 -0.00019 1.11214 D39 -3.12546 0.00001 0.00000 -0.00008 -0.00008 -3.12554 D40 1.15214 0.00000 0.00000 0.00002 0.00002 1.15217 D41 2.98709 0.00000 0.00000 0.00007 0.00007 2.98717 D42 -0.58094 0.00001 0.00000 0.00001 0.00001 -0.58093 D43 -1.74007 0.00000 0.00000 0.00027 0.00027 -1.73979 D44 0.09489 0.00000 0.00000 0.00032 0.00032 0.09521 D45 2.81004 0.00000 0.00000 0.00026 0.00026 2.81030 D46 -0.00020 0.00000 0.00000 0.00048 0.00048 0.00028 D47 -2.89313 0.00000 0.00000 0.00035 0.00035 -2.89279 D48 2.89295 0.00000 0.00000 0.00023 0.00023 2.89318 D49 0.00002 0.00000 0.00000 0.00009 0.00009 0.00011 D50 -1.21328 0.00000 0.00000 -0.00077 -0.00077 -1.21404 D51 0.96175 0.00000 0.00000 -0.00085 -0.00085 0.96090 D52 2.96139 0.00000 0.00000 -0.00084 -0.00084 2.96055 D53 0.55058 0.00000 0.00000 -0.00084 -0.00084 0.54974 D54 2.72561 -0.00001 0.00000 -0.00093 -0.00093 2.72468 D55 -1.55793 0.00000 0.00000 -0.00092 -0.00092 -1.55885 D56 -3.00505 0.00000 0.00000 -0.00092 -0.00092 -3.00597 D57 -0.83003 0.00000 0.00000 -0.00100 -0.00100 -0.83103 D58 1.16962 0.00000 0.00000 -0.00099 -0.00099 1.16862 D59 -1.15228 0.00000 0.00000 -0.00016 -0.00016 -1.15244 D60 1.73971 0.00000 0.00000 -0.00003 -0.00003 1.73968 D61 -2.98718 0.00000 0.00000 -0.00005 -0.00005 -2.98724 D62 -0.09520 0.00000 0.00000 0.00008 0.00008 -0.09511 D63 0.58121 0.00000 0.00000 -0.00017 -0.00017 0.58105 D64 -2.80998 0.00000 0.00000 -0.00003 -0.00003 -2.81002 D65 -0.96121 -0.00001 0.00000 -0.00093 -0.00093 -0.96214 D66 -2.96087 -0.00001 0.00000 -0.00095 -0.00095 -2.96182 D67 1.21376 -0.00001 0.00000 -0.00091 -0.00091 1.21285 D68 -2.72555 0.00001 0.00000 -0.00070 -0.00070 -2.72625 D69 1.55797 0.00000 0.00000 -0.00073 -0.00073 1.55724 D70 -0.55058 0.00001 0.00000 -0.00068 -0.00068 -0.55126 D71 0.83044 0.00000 0.00000 -0.00080 -0.00080 0.82964 D72 -1.16922 0.00000 0.00000 -0.00083 -0.00083 -1.17005 D73 3.00541 0.00000 0.00000 -0.00078 -0.00078 3.00463 D74 -0.00006 0.00000 0.00000 0.00109 0.00109 0.00103 D75 -2.16745 0.00000 0.00000 0.00119 0.00119 -2.16625 D76 2.09720 0.00000 0.00000 0.00120 0.00120 2.09841 D77 2.16728 0.00000 0.00000 0.00114 0.00114 2.16842 D78 -0.00011 0.00000 0.00000 0.00125 0.00125 0.00113 D79 -2.01865 0.00000 0.00000 0.00125 0.00125 -2.01739 D80 -2.09736 0.00000 0.00000 0.00116 0.00116 -2.09621 D81 2.01843 0.00000 0.00000 0.00126 0.00126 2.01970 D82 -0.00010 0.00000 0.00000 0.00127 0.00127 0.00117 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003193 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-8.362255D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578686 0.000082 0.173890 2 6 0 0.716615 -0.691770 -0.871343 3 6 0 0.716539 0.691617 -0.871409 4 1 0 3.468073 -0.000057 -0.481055 5 1 0 0.388673 -1.346341 -1.667220 6 1 0 0.388268 1.346122 -1.667200 7 1 0 2.876192 0.000194 1.226224 8 8 0 1.780741 1.144099 -0.094990 9 8 0 1.780595 -1.144053 -0.094564 10 6 0 -0.785457 -0.706214 1.528949 11 6 0 -1.108173 -1.366455 0.357629 12 6 0 -1.107426 1.366334 0.358461 13 6 0 -0.784897 0.705229 1.529343 14 1 0 -0.318924 -1.246246 2.348981 15 1 0 -0.971113 -2.445432 0.304832 16 1 0 -0.969616 2.445236 0.306157 17 1 0 -0.317847 1.244448 2.349617 18 6 0 -2.115668 0.779330 -0.607447 19 1 0 -1.945084 1.172970 -1.618510 20 1 0 -3.112820 1.140075 -0.319787 21 6 0 -2.115532 -0.778335 -0.608517 22 1 0 -1.943733 -1.170581 -1.619925 23 1 0 -3.112949 -1.139664 -0.322523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244655 0.000000 3 C 2.244652 1.383387 0.000000 4 H 1.104519 2.863793 2.863867 0.000000 5 H 3.162071 1.081401 2.212258 3.564011 0.000000 6 H 3.162178 2.212284 1.081398 3.564315 2.692463 7 H 1.093580 3.089074 3.089051 1.806965 4.046347 8 O 1.420488 2.259536 1.392872 2.074904 3.257614 9 O 1.420585 1.392838 2.259511 2.075015 2.109884 10 C 3.694928 2.831578 3.157790 4.757236 3.464655 11 C 3.936256 2.301179 3.012602 4.848965 2.518127 12 C 3.935496 3.012530 2.301015 4.848402 3.701392 13 C 3.694344 3.157442 2.831626 4.756772 3.975452 14 H 3.831514 3.427867 3.898513 4.889114 4.079286 15 H 4.312628 2.703174 3.751372 5.128729 2.635528 16 H 4.311232 3.751092 2.702769 5.127597 4.485000 17 H 3.830423 3.897902 3.427913 4.888220 4.831805 18 C 4.822310 3.202437 2.845832 5.639289 3.451567 19 H 5.005283 3.334690 2.806082 5.654385 3.434491 20 H 5.825507 4.280706 3.894789 6.680873 4.500921 21 C 4.822216 2.845633 3.201639 5.639026 2.777503 22 H 5.004048 2.804833 3.332432 5.652857 2.339497 23 H 5.825818 3.894531 4.280168 6.680845 3.756632 6 7 8 9 10 6 H 0.000000 7 H 4.046381 0.000000 8 O 2.109891 2.062556 0.000000 9 O 3.257718 2.062551 2.288152 0.000000 10 C 3.975560 3.741434 3.556151 3.067918 0.000000 11 C 3.700992 4.300855 3.854033 2.932392 1.382771 12 C 2.518097 4.299833 2.931982 3.853303 2.401908 13 C 3.464816 3.740659 3.068153 3.555091 1.411443 14 H 4.832204 3.608734 4.011899 3.223249 1.087079 15 H 4.484719 4.651001 4.540627 3.070017 2.134903 16 H 2.635534 4.649193 3.068932 4.539520 3.385376 17 H 4.079676 3.607225 3.223391 4.010290 2.167311 18 C 2.777413 5.374762 3.946856 4.375308 2.922412 19 H 2.340274 5.719495 4.025385 4.644534 3.844810 20 H 3.757072 6.289495 4.898723 5.404949 3.499032 21 C 3.450093 5.374913 4.374975 3.946860 2.518543 22 H 3.431363 5.718650 4.642723 4.024679 3.387129 23 H 4.499534 6.290287 5.405141 4.898852 3.005502 11 12 13 14 15 11 C 0.000000 12 C 2.732790 0.000000 13 C 2.401937 1.382769 0.000000 14 H 2.145424 3.377792 2.167301 0.000000 15 H 1.088928 3.814580 3.385376 2.458036 0.000000 16 H 3.814556 1.088925 2.134931 4.268907 4.890669 17 H 3.377788 2.145459 1.087080 2.490694 4.268855 18 C 2.559456 1.514630 2.518395 4.008954 3.541377 19 H 3.324790 2.155800 3.387299 4.923208 4.211971 20 H 3.280274 2.129041 3.004596 4.541223 4.222904 21 C 1.514627 2.559478 2.922669 3.491923 2.218809 22 H 2.155747 3.324058 3.844406 4.289282 2.505179 23 H 2.129124 3.281141 3.500409 3.867152 2.585742 16 17 18 19 20 16 H 0.000000 17 H 2.458135 0.000000 18 C 2.218862 3.491808 0.000000 19 H 2.504903 4.289410 1.098316 0.000000 20 H 2.586227 3.866327 1.098725 1.746816 0.000000 21 C 3.541350 4.009224 1.557665 2.203799 2.181340 22 H 4.211037 4.922716 2.203821 2.343552 2.897630 23 H 4.223816 4.542787 2.181351 2.896855 2.279741 21 22 23 21 C 0.000000 22 H 1.098326 0.000000 23 H 1.098723 1.746790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587373 0.000044 0.207944 2 6 0 0.755838 -0.691705 -0.889983 3 6 0 0.755775 0.691682 -0.889940 4 1 0 3.495063 -0.000052 -0.421389 5 1 0 0.450704 -1.346209 -1.694934 6 1 0 0.450321 1.346254 -1.694711 7 1 0 2.854770 0.000069 1.268329 8 8 0 1.797424 1.144090 -0.083474 9 8 0 1.797247 -1.144062 -0.083236 10 6 0 -0.814025 -0.706324 1.466529 11 6 0 -1.103236 -1.366469 0.286435 12 6 0 -1.102491 1.366320 0.287507 13 6 0 -0.813465 0.705119 1.467052 14 1 0 -0.371054 -1.246427 2.299479 15 1 0 -0.964737 -2.445443 0.237479 16 1 0 -0.963237 2.445225 0.239238 17 1 0 -0.369975 1.244267 2.300346 18 6 0 -2.082802 0.779404 -0.706788 19 1 0 -1.883473 1.173123 -1.712547 20 1 0 -3.087744 1.140137 -0.447631 21 6 0 -2.082649 -0.778261 -0.707977 22 1 0 -1.882101 -1.170429 -1.714111 23 1 0 -3.087814 -1.139602 -0.450552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533321 0.9990173 0.9274117 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1379300294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000063 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586525 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000008341 -0.000031075 -0.000013339 2 6 0.000011020 -0.000000496 -0.000007768 3 6 0.000020301 -0.000003606 0.000008567 4 1 0.000002294 -0.000005200 0.000003038 5 1 -0.000004909 -0.000001172 0.000003233 6 1 0.000006906 -0.000002681 -0.000003718 7 1 -0.000000773 0.000003060 0.000000677 8 8 -0.000030055 0.000021779 0.000009827 9 8 0.000003024 0.000019317 0.000005915 10 6 0.000004741 0.000001521 -0.000003207 11 6 -0.000004338 -0.000002092 0.000005995 12 6 0.000001620 -0.000000431 -0.000001386 13 6 -0.000000272 -0.000000809 -0.000000281 14 1 -0.000001248 -0.000000048 0.000000134 15 1 0.000002022 0.000000013 -0.000000957 16 1 -0.000003953 0.000000706 0.000003219 17 1 -0.000000621 -0.000000748 -0.000000420 18 6 -0.000001403 -0.000000252 -0.000001042 19 1 0.000002506 -0.000001022 -0.000001316 20 1 0.000000148 0.000000781 -0.000003083 21 6 0.000001035 0.000002071 -0.000002158 22 1 -0.000000149 -0.000000277 -0.000001324 23 1 0.000000445 0.000000662 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031075 RMS 0.000007719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021800 RMS 0.000003531 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00065 0.00305 0.00344 0.00492 Eigenvalues --- 0.01345 0.01451 0.01499 0.01606 0.02312 Eigenvalues --- 0.02408 0.02532 0.02813 0.03203 0.03549 Eigenvalues --- 0.03633 0.04080 0.04362 0.04642 0.05160 Eigenvalues --- 0.05190 0.05471 0.06829 0.07201 0.07477 Eigenvalues --- 0.07505 0.07953 0.08525 0.09127 0.09519 Eigenvalues --- 0.09575 0.10200 0.10657 0.10980 0.11804 Eigenvalues --- 0.11868 0.12653 0.14570 0.18601 0.18953 Eigenvalues --- 0.23121 0.25507 0.25798 0.25893 0.28661 Eigenvalues --- 0.29235 0.29885 0.30413 0.31511 0.31911 Eigenvalues --- 0.31926 0.32765 0.33982 0.35269 0.35271 Eigenvalues --- 0.35974 0.36064 0.37489 0.38792 0.39130 Eigenvalues --- 0.41567 0.41583 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56518 -0.56008 -0.17661 0.17181 0.15660 D17 R5 D63 D42 D13 1 -0.15209 0.12288 0.11769 -0.11616 -0.11537 RFO step: Lambda0=3.001961492D-10 Lambda=-3.80499998D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022131 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R2 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R3 2.68433 0.00002 0.00000 0.00013 0.00013 2.68446 R4 2.68452 -0.00002 0.00000 -0.00018 -0.00018 2.68434 R5 2.61422 0.00000 0.00000 0.00002 0.00002 2.61424 R6 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R7 2.63208 -0.00001 0.00000 0.00001 0.00001 2.63209 R8 4.34860 0.00000 0.00000 0.00028 0.00028 4.34888 R9 2.04355 0.00000 0.00000 0.00002 0.00002 2.04356 R10 2.63215 -0.00002 0.00000 0.00000 0.00000 2.63215 R11 4.34829 0.00000 0.00000 -0.00044 -0.00044 4.34785 R12 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61304 R13 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R16 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R17 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07551 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07553 0.00000 0.00000 0.00000 0.00000 2.07554 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93002 0.00000 0.00000 0.00003 0.00003 1.93004 A2 1.91791 0.00001 0.00000 0.00005 0.00005 1.91796 A3 1.91795 0.00000 0.00000 -0.00002 -0.00002 1.91793 A4 1.91228 -0.00001 0.00000 -0.00010 -0.00010 1.91218 A5 1.91215 0.00000 0.00000 0.00007 0.00007 1.91223 A6 1.87264 0.00001 0.00000 -0.00004 -0.00004 1.87261 A7 2.22087 0.00000 0.00000 0.00012 0.00012 2.22100 A8 1.90159 0.00000 0.00000 -0.00004 -0.00004 1.90154 A9 1.86834 0.00000 0.00000 -0.00008 -0.00008 1.86826 A10 2.03258 0.00000 0.00000 0.00008 0.00008 2.03267 A11 1.54590 0.00000 0.00000 -0.00011 -0.00011 1.54579 A12 1.78514 -0.00001 0.00000 -0.00012 -0.00012 1.78502 A13 2.22093 0.00000 0.00000 -0.00014 -0.00014 2.22079 A14 1.90158 0.00001 0.00000 -0.00001 -0.00001 1.90157 A15 1.86841 0.00000 0.00000 0.00009 0.00009 1.86850 A16 2.03255 0.00000 0.00000 0.00005 0.00005 2.03260 A17 1.54602 0.00000 0.00000 0.00025 0.00025 1.54628 A18 1.78487 -0.00001 0.00000 -0.00019 -0.00019 1.78468 A19 1.84738 -0.00001 0.00000 -0.00018 -0.00018 1.84720 A20 1.84733 0.00000 0.00000 -0.00007 -0.00007 1.84725 A21 2.06895 0.00000 0.00000 0.00002 0.00002 2.06897 A22 2.09665 0.00000 0.00000 -0.00001 -0.00001 2.09665 A23 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A24 1.69848 0.00000 0.00000 -0.00013 -0.00013 1.69835 A25 1.73636 0.00000 0.00000 -0.00001 -0.00001 1.73635 A26 1.64375 0.00000 0.00000 -0.00007 -0.00007 1.64368 A27 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A28 2.10616 0.00000 0.00000 0.00005 0.00005 2.10621 A29 2.02365 0.00000 0.00000 0.00002 0.00002 2.02366 A30 1.69865 0.00000 0.00000 -0.00001 -0.00001 1.69864 A31 1.73608 0.00000 0.00000 0.00008 0.00008 1.73616 A32 1.64403 0.00000 0.00000 0.00015 0.00015 1.64418 A33 2.07699 0.00000 0.00000 -0.00005 -0.00005 2.07695 A34 2.10595 0.00000 0.00000 -0.00002 -0.00002 2.10593 A35 2.02373 0.00000 0.00000 -0.00002 -0.00002 2.02371 A36 2.06891 0.00000 0.00000 -0.00002 -0.00002 2.06890 A37 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A38 2.09671 0.00000 0.00000 0.00001 0.00001 2.09672 A39 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A40 1.88591 0.00000 0.00000 -0.00001 -0.00001 1.88589 A41 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A42 1.83827 0.00000 0.00000 0.00002 0.00002 1.83829 A43 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A44 1.90561 0.00000 0.00000 0.00001 0.00001 1.90561 A45 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A46 1.92271 0.00000 0.00000 -0.00002 -0.00002 1.92269 A47 1.88602 0.00000 0.00000 0.00002 0.00002 1.88604 A48 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A49 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A50 1.83822 0.00000 0.00000 -0.00001 -0.00001 1.83821 D1 1.78438 0.00000 0.00000 -0.00097 -0.00097 1.78342 D2 -2.37491 0.00000 0.00000 -0.00097 -0.00097 -2.37588 D3 -0.30031 0.00000 0.00000 -0.00095 -0.00095 -0.30126 D4 -1.78417 0.00000 0.00000 0.00088 0.00088 -1.78330 D5 2.37518 0.00000 0.00000 0.00080 0.00080 2.37598 D6 0.30049 0.00000 0.00000 0.00090 0.00090 0.30140 D7 0.00034 0.00000 0.00000 -0.00061 -0.00061 -0.00027 D8 -2.59198 -0.00001 0.00000 -0.00045 -0.00045 -2.59242 D9 1.77320 0.00000 0.00000 -0.00027 -0.00027 1.77293 D10 2.59264 0.00000 0.00000 -0.00027 -0.00027 2.59237 D11 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D12 -1.91769 0.00000 0.00000 0.00008 0.00008 -1.91761 D13 -1.77227 0.00000 0.00000 -0.00046 -0.00046 -1.77273 D14 1.91860 -0.00001 0.00000 -0.00029 -0.00029 1.91831 D15 0.00059 0.00000 0.00000 -0.00011 -0.00011 0.00048 D16 -0.18677 0.00000 0.00000 -0.00050 -0.00050 -0.18728 D17 2.47206 0.00000 0.00000 -0.00018 -0.00018 2.47188 D18 -2.16036 0.00000 0.00000 -0.00034 -0.00034 -2.16071 D19 -0.99699 0.00000 0.00000 0.00007 0.00007 -0.99692 D20 -3.11115 0.00000 0.00000 0.00009 0.00009 -3.11106 D21 1.12663 0.00000 0.00000 0.00009 0.00009 1.12672 D22 3.03946 0.00000 0.00000 0.00000 0.00000 3.03947 D23 0.92531 0.00000 0.00000 0.00002 0.00002 0.92532 D24 -1.12010 0.00000 0.00000 0.00002 0.00002 -1.12008 D25 1.00112 0.00000 0.00000 -0.00005 -0.00005 1.00106 D26 -1.11304 0.00000 0.00000 -0.00004 -0.00004 -1.11308 D27 3.12474 0.00000 0.00000 -0.00003 -0.00003 3.12470 D28 0.18629 0.00000 0.00000 0.00063 0.00063 0.18692 D29 -2.47259 0.00000 0.00000 0.00085 0.00085 -2.47175 D30 2.15984 0.00000 0.00000 0.00064 0.00064 2.16048 D31 0.99597 0.00000 0.00000 0.00013 0.00013 0.99610 D32 3.11016 0.00000 0.00000 0.00010 0.00010 3.11026 D33 -1.12752 0.00000 0.00000 0.00013 0.00013 -1.12740 D34 -3.04037 0.00000 0.00000 0.00009 0.00009 -3.04027 D35 -0.92618 0.00000 0.00000 0.00006 0.00006 -0.92611 D36 1.11933 0.00000 0.00000 0.00009 0.00009 1.11942 D37 -1.00205 0.00000 0.00000 0.00019 0.00019 -1.00186 D38 1.11214 0.00000 0.00000 0.00016 0.00016 1.11230 D39 -3.12554 0.00000 0.00000 0.00019 0.00019 -3.12535 D40 1.15217 0.00000 0.00000 0.00004 0.00004 1.15221 D41 2.98717 0.00000 0.00000 -0.00004 -0.00004 2.98713 D42 -0.58093 0.00000 0.00000 0.00019 0.00019 -0.58074 D43 -1.73979 0.00000 0.00000 -0.00006 -0.00006 -1.73985 D44 0.09521 0.00000 0.00000 -0.00014 -0.00014 0.09507 D45 2.81030 0.00000 0.00000 0.00009 0.00009 2.81039 D46 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D47 -2.89279 0.00000 0.00000 -0.00005 -0.00005 -2.89284 D48 2.89318 0.00000 0.00000 -0.00005 -0.00005 2.89313 D49 0.00011 0.00000 0.00000 0.00004 0.00004 0.00016 D50 -1.21404 0.00000 0.00000 -0.00003 -0.00003 -1.21408 D51 0.96090 0.00000 0.00000 -0.00005 -0.00005 0.96085 D52 2.96055 0.00000 0.00000 -0.00006 -0.00006 2.96049 D53 0.54974 0.00000 0.00000 -0.00022 -0.00022 0.54952 D54 2.72468 0.00000 0.00000 -0.00023 -0.00023 2.72445 D55 -1.55885 0.00000 0.00000 -0.00024 -0.00024 -1.55910 D56 -3.00597 0.00000 0.00000 0.00001 0.00001 -3.00596 D57 -0.83103 0.00000 0.00000 0.00000 0.00000 -0.83103 D58 1.16862 0.00000 0.00000 -0.00002 -0.00002 1.16861 D59 -1.15244 0.00000 0.00000 -0.00004 -0.00004 -1.15248 D60 1.73968 0.00000 0.00000 -0.00014 -0.00014 1.73955 D61 -2.98724 0.00000 0.00000 -0.00011 -0.00011 -2.98735 D62 -0.09511 0.00000 0.00000 -0.00021 -0.00021 -0.09532 D63 0.58105 0.00000 0.00000 0.00013 0.00013 0.58118 D64 -2.81002 0.00000 0.00000 0.00003 0.00003 -2.80998 D65 -0.96214 0.00000 0.00000 -0.00007 -0.00007 -0.96220 D66 -2.96182 0.00000 0.00000 -0.00008 -0.00008 -2.96191 D67 1.21285 0.00000 0.00000 -0.00008 -0.00008 1.21277 D68 -2.72625 0.00000 0.00000 -0.00015 -0.00015 -2.72640 D69 1.55724 0.00000 0.00000 -0.00016 -0.00016 1.55708 D70 -0.55126 0.00000 0.00000 -0.00016 -0.00016 -0.55142 D71 0.82964 0.00000 0.00000 0.00009 0.00009 0.82973 D72 -1.17005 0.00000 0.00000 0.00008 0.00008 -1.16997 D73 3.00463 0.00000 0.00000 0.00008 0.00008 3.00471 D74 0.00103 0.00000 0.00000 0.00019 0.00019 0.00122 D75 -2.16625 0.00000 0.00000 0.00021 0.00021 -2.16604 D76 2.09841 0.00000 0.00000 0.00023 0.00023 2.09863 D77 2.16842 0.00000 0.00000 0.00019 0.00019 2.16860 D78 0.00113 0.00000 0.00000 0.00021 0.00021 0.00134 D79 -2.01739 0.00000 0.00000 0.00022 0.00022 -2.01717 D80 -2.09621 0.00000 0.00000 0.00021 0.00021 -2.09600 D81 2.01970 0.00000 0.00000 0.00023 0.00023 2.01993 D82 0.00117 0.00000 0.00000 0.00024 0.00024 0.00142 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.887536D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3928 -DE/DX = 0.0 ! ! R8 R(2,11) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.301 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4114 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,21) 1.5146 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R19 R(12,18) 1.5146 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5817 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8883 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8904 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5656 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.5584 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2945 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2467 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9528 -DE/DX = 0.0 ! ! A9 A(3,2,11) 107.048 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4584 -DE/DX = 0.0 ! ! A11 A(5,2,11) 88.5736 -DE/DX = 0.0 ! ! A12 A(9,2,11) 102.2808 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2498 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9526 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0523 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4566 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5805 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2654 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8472 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.844 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5422 -DE/DX = 0.0 ! ! A22 A(11,10,14) 120.1293 -DE/DX = 0.0 ! ! A23 A(13,10,14) 119.7616 -DE/DX = 0.0 ! ! A24 A(2,11,10) 97.3155 -DE/DX = 0.0 ! ! A25 A(2,11,15) 99.4861 -DE/DX = 0.0 ! ! A26 A(2,11,21) 94.18 -DE/DX = 0.0 ! ! A27 A(10,11,15) 119.0 -DE/DX = 0.0 ! ! A28 A(10,11,21) 120.674 -DE/DX = 0.0 ! ! A29 A(15,11,21) 115.9464 -DE/DX = 0.0 ! ! A30 A(3,12,13) 97.3255 -DE/DX = 0.0 ! ! A31 A(3,12,16) 99.4703 -DE/DX = 0.0 ! ! A32 A(3,12,18) 94.1958 -DE/DX = 0.0 ! ! A33 A(13,12,16) 119.003 -DE/DX = 0.0 ! ! A34 A(13,12,18) 120.6621 -DE/DX = 0.0 ! ! A35 A(16,12,18) 115.951 -DE/DX = 0.0 ! ! A36 A(10,13,12) 118.5401 -DE/DX = 0.0 ! ! A37 A(10,13,17) 119.7625 -DE/DX = 0.0 ! ! A38 A(12,13,17) 120.1326 -DE/DX = 0.0 ! ! A39 A(12,18,19) 110.1676 -DE/DX = 0.0 ! ! A40 A(12,18,20) 108.0544 -DE/DX = 0.0 ! ! A41 A(12,18,21) 112.8261 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.325 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9626 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1832 -DE/DX = 0.0 ! ! A45 A(11,21,18) 112.8248 -DE/DX = 0.0 ! ! A46 A(11,21,22) 110.1631 -DE/DX = 0.0 ! ! A47 A(11,21,23) 108.0611 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9637 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1841 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3222 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.2377 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -136.0724 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -17.2063 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.2257 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 136.0877 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 17.2169 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0195 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -148.5094 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) 101.5968 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 148.5471 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0181 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) -109.8757 -DE/DX = 0.0 ! ! D13 D(11,2,3,6) -101.5434 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 109.9277 -DE/DX = 0.0 ! ! D15 D(11,2,3,12) 0.0339 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -10.7013 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 141.6386 -DE/DX = 0.0 ! ! D18 D(11,2,9,1) -123.7797 -DE/DX = 0.0 ! ! D19 D(3,2,11,10) -57.1234 -DE/DX = 0.0 ! ! D20 D(3,2,11,15) -178.2557 -DE/DX = 0.0 ! ! D21 D(3,2,11,21) 64.5512 -DE/DX = 0.0 ! ! D22 D(5,2,11,10) 174.1485 -DE/DX = 0.0 ! ! D23 D(5,2,11,15) 53.0162 -DE/DX = 0.0 ! ! D24 D(5,2,11,21) -64.1769 -DE/DX = 0.0 ! ! D25 D(9,2,11,10) 57.3597 -DE/DX = 0.0 ! ! D26 D(9,2,11,15) -63.7726 -DE/DX = 0.0 ! ! D27 D(9,2,11,21) 179.0343 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 10.6736 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -141.6692 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) 123.7496 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) 57.0648 -DE/DX = 0.0 ! ! D32 D(2,3,12,16) 178.199 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -64.6023 -DE/DX = 0.0 ! ! D34 D(6,3,12,13) -174.2003 -DE/DX = 0.0 ! ! D35 D(6,3,12,16) -53.0661 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 64.1326 -DE/DX = 0.0 ! ! D37 D(8,3,12,13) -57.413 -DE/DX = 0.0 ! ! D38 D(8,3,12,16) 63.7212 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -179.0801 -DE/DX = 0.0 ! ! D40 D(13,10,11,2) 66.0143 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) 171.1521 -DE/DX = 0.0 ! ! D42 D(13,10,11,21) -33.285 -DE/DX = 0.0 ! ! D43 D(14,10,11,2) -99.6827 -DE/DX = 0.0 ! ! D44 D(14,10,11,15) 5.4551 -DE/DX = 0.0 ! ! D45 D(14,10,11,21) 161.0181 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) 0.0162 -DE/DX = 0.0 ! ! D47 D(11,10,13,17) -165.7444 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) 165.7671 -DE/DX = 0.0 ! ! D49 D(14,10,13,17) 0.0065 -DE/DX = 0.0 ! ! D50 D(2,11,21,18) -69.5596 -DE/DX = 0.0 ! ! D51 D(2,11,21,22) 55.0553 -DE/DX = 0.0 ! ! D52 D(2,11,21,23) 169.6269 -DE/DX = 0.0 ! ! D53 D(10,11,21,18) 31.4978 -DE/DX = 0.0 ! ! D54 D(10,11,21,22) 156.1127 -DE/DX = 0.0 ! ! D55 D(10,11,21,23) -89.3157 -DE/DX = 0.0 ! ! D56 D(15,11,21,18) -172.2294 -DE/DX = 0.0 ! ! D57 D(15,11,21,22) -47.6146 -DE/DX = 0.0 ! ! D58 D(15,11,21,23) 66.9571 -DE/DX = 0.0 ! ! D59 D(3,12,13,10) -66.0299 -DE/DX = 0.0 ! ! D60 D(3,12,13,17) 99.6765 -DE/DX = 0.0 ! ! D61 D(16,12,13,10) -171.156 -DE/DX = 0.0 ! ! D62 D(16,12,13,17) -5.4496 -DE/DX = 0.0 ! ! D63 D(18,12,13,10) 33.2914 -DE/DX = 0.0 ! ! D64 D(18,12,13,17) -161.0022 -DE/DX = 0.0 ! ! D65 D(3,12,18,19) -55.1263 -DE/DX = 0.0 ! ! D66 D(3,12,18,20) -169.7 -DE/DX = 0.0 ! ! D67 D(3,12,18,21) 69.4914 -DE/DX = 0.0 ! ! D68 D(13,12,18,19) -156.2029 -DE/DX = 0.0 ! ! D69 D(13,12,18,20) 89.2235 -DE/DX = 0.0 ! ! D70 D(13,12,18,21) -31.5851 -DE/DX = 0.0 ! ! D71 D(16,12,18,19) 47.5346 -DE/DX = 0.0 ! ! D72 D(16,12,18,20) -67.039 -DE/DX = 0.0 ! ! D73 D(16,12,18,21) 172.1524 -DE/DX = 0.0 ! ! D74 D(12,18,21,11) 0.0589 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -124.1172 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 120.2298 -DE/DX = 0.0 ! ! D77 D(19,18,21,11) 124.2411 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.065 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.5881 -DE/DX = 0.0 ! ! D80 D(20,18,21,11) -120.1037 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.7202 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578686 0.000082 0.173890 2 6 0 0.716615 -0.691770 -0.871343 3 6 0 0.716539 0.691617 -0.871409 4 1 0 3.468073 -0.000057 -0.481055 5 1 0 0.388673 -1.346341 -1.667220 6 1 0 0.388268 1.346122 -1.667200 7 1 0 2.876192 0.000194 1.226224 8 8 0 1.780741 1.144099 -0.094990 9 8 0 1.780595 -1.144053 -0.094564 10 6 0 -0.785457 -0.706214 1.528949 11 6 0 -1.108173 -1.366455 0.357629 12 6 0 -1.107426 1.366334 0.358461 13 6 0 -0.784897 0.705229 1.529343 14 1 0 -0.318924 -1.246246 2.348981 15 1 0 -0.971113 -2.445432 0.304832 16 1 0 -0.969616 2.445236 0.306157 17 1 0 -0.317847 1.244448 2.349617 18 6 0 -2.115668 0.779330 -0.607447 19 1 0 -1.945084 1.172970 -1.618510 20 1 0 -3.112820 1.140075 -0.319787 21 6 0 -2.115532 -0.778335 -0.608517 22 1 0 -1.943733 -1.170581 -1.619925 23 1 0 -3.112949 -1.139664 -0.322523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244655 0.000000 3 C 2.244652 1.383387 0.000000 4 H 1.104519 2.863793 2.863867 0.000000 5 H 3.162071 1.081401 2.212258 3.564011 0.000000 6 H 3.162178 2.212284 1.081398 3.564315 2.692463 7 H 1.093580 3.089074 3.089051 1.806965 4.046347 8 O 1.420488 2.259536 1.392872 2.074904 3.257614 9 O 1.420585 1.392838 2.259511 2.075015 2.109884 10 C 3.694928 2.831578 3.157790 4.757236 3.464655 11 C 3.936256 2.301179 3.012602 4.848965 2.518127 12 C 3.935496 3.012530 2.301015 4.848402 3.701392 13 C 3.694344 3.157442 2.831626 4.756772 3.975452 14 H 3.831514 3.427867 3.898513 4.889114 4.079286 15 H 4.312628 2.703174 3.751372 5.128729 2.635528 16 H 4.311232 3.751092 2.702769 5.127597 4.485000 17 H 3.830423 3.897902 3.427913 4.888220 4.831805 18 C 4.822310 3.202437 2.845832 5.639289 3.451567 19 H 5.005283 3.334690 2.806082 5.654385 3.434491 20 H 5.825507 4.280706 3.894789 6.680873 4.500921 21 C 4.822216 2.845633 3.201639 5.639026 2.777503 22 H 5.004048 2.804833 3.332432 5.652857 2.339497 23 H 5.825818 3.894531 4.280168 6.680845 3.756632 6 7 8 9 10 6 H 0.000000 7 H 4.046381 0.000000 8 O 2.109891 2.062556 0.000000 9 O 3.257718 2.062551 2.288152 0.000000 10 C 3.975560 3.741434 3.556151 3.067918 0.000000 11 C 3.700992 4.300855 3.854033 2.932392 1.382771 12 C 2.518097 4.299833 2.931982 3.853303 2.401908 13 C 3.464816 3.740659 3.068153 3.555091 1.411443 14 H 4.832204 3.608734 4.011899 3.223249 1.087079 15 H 4.484719 4.651001 4.540627 3.070017 2.134903 16 H 2.635534 4.649193 3.068932 4.539520 3.385376 17 H 4.079676 3.607225 3.223391 4.010290 2.167311 18 C 2.777413 5.374762 3.946856 4.375308 2.922412 19 H 2.340274 5.719495 4.025385 4.644534 3.844810 20 H 3.757072 6.289495 4.898723 5.404949 3.499032 21 C 3.450093 5.374913 4.374975 3.946860 2.518543 22 H 3.431363 5.718650 4.642723 4.024679 3.387129 23 H 4.499534 6.290287 5.405141 4.898852 3.005502 11 12 13 14 15 11 C 0.000000 12 C 2.732790 0.000000 13 C 2.401937 1.382769 0.000000 14 H 2.145424 3.377792 2.167301 0.000000 15 H 1.088928 3.814580 3.385376 2.458036 0.000000 16 H 3.814556 1.088925 2.134931 4.268907 4.890669 17 H 3.377788 2.145459 1.087080 2.490694 4.268855 18 C 2.559456 1.514630 2.518395 4.008954 3.541377 19 H 3.324790 2.155800 3.387299 4.923208 4.211971 20 H 3.280274 2.129041 3.004596 4.541223 4.222904 21 C 1.514627 2.559478 2.922669 3.491923 2.218809 22 H 2.155747 3.324058 3.844406 4.289282 2.505179 23 H 2.129124 3.281141 3.500409 3.867152 2.585742 16 17 18 19 20 16 H 0.000000 17 H 2.458135 0.000000 18 C 2.218862 3.491808 0.000000 19 H 2.504903 4.289410 1.098316 0.000000 20 H 2.586227 3.866327 1.098725 1.746816 0.000000 21 C 3.541350 4.009224 1.557665 2.203799 2.181340 22 H 4.211037 4.922716 2.203821 2.343552 2.897630 23 H 4.223816 4.542787 2.181351 2.896855 2.279741 21 22 23 21 C 0.000000 22 H 1.098326 0.000000 23 H 1.098723 1.746790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587373 0.000044 0.207944 2 6 0 0.755838 -0.691705 -0.889983 3 6 0 0.755775 0.691682 -0.889940 4 1 0 3.495063 -0.000052 -0.421389 5 1 0 0.450704 -1.346209 -1.694934 6 1 0 0.450321 1.346254 -1.694711 7 1 0 2.854770 0.000069 1.268329 8 8 0 1.797424 1.144090 -0.083474 9 8 0 1.797247 -1.144062 -0.083236 10 6 0 -0.814025 -0.706324 1.466529 11 6 0 -1.103236 -1.366469 0.286435 12 6 0 -1.102491 1.366320 0.287507 13 6 0 -0.813465 0.705119 1.467052 14 1 0 -0.371054 -1.246427 2.299479 15 1 0 -0.964737 -2.445443 0.237479 16 1 0 -0.963237 2.445225 0.239238 17 1 0 -0.369975 1.244267 2.300346 18 6 0 -2.082802 0.779404 -0.706788 19 1 0 -1.883473 1.173123 -1.712547 20 1 0 -3.087744 1.140137 -0.447631 21 6 0 -2.082649 -0.778261 -0.707977 22 1 0 -1.882101 -1.170429 -1.714111 23 1 0 -3.087814 -1.139602 -0.450552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533321 0.9990173 0.9274117 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36266 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14563 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17518 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21248 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48732 0.50572 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69180 0.72548 0.73815 0.74715 Alpha virt. eigenvalues -- 0.76305 0.80487 0.81305 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91951 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01139 Alpha virt. eigenvalues -- 1.05340 1.07603 1.12048 1.12963 1.14031 Alpha virt. eigenvalues -- 1.14806 1.19961 1.20298 1.25150 1.28993 Alpha virt. eigenvalues -- 1.31438 1.32927 1.39996 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53315 1.56371 1.58421 Alpha virt. eigenvalues -- 1.62902 1.64396 1.67996 1.73240 1.74687 Alpha virt. eigenvalues -- 1.75982 1.79209 1.85799 1.87093 1.89377 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01307 2.01544 2.02324 2.05917 2.07779 Alpha virt. eigenvalues -- 2.09879 2.11357 2.18134 2.18384 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27808 2.27956 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37236 2.41458 2.44860 2.45987 2.46409 Alpha virt. eigenvalues -- 2.48232 2.51085 2.55050 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70148 2.75471 Alpha virt. eigenvalues -- 2.76770 2.80341 2.88864 2.89667 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01198 4.12423 4.12772 Alpha virt. eigenvalues -- 4.22314 4.28832 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60324 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 3 2PX -0.00012 -0.00024 -0.00093 -0.00014 0.00000 4 2PY -0.00039 0.00019 0.00000 0.00000 0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00121 -0.00249 -0.01346 0.00269 0.00002 7 3PX 0.00036 0.00073 0.00021 -0.00125 -0.00001 8 3PY 0.00106 -0.00052 0.00000 0.00000 0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 -0.00001 10 4XX 0.00006 0.00013 -0.00874 0.00017 0.00000 11 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00017 -0.00008 0.00000 0.00000 0.00004 14 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00006 16 2 C 1S 0.00001 0.00000 -0.00012 0.69698 0.70739 17 2S 0.00025 0.00016 -0.00037 0.03434 0.03587 18 2PX 0.00026 0.00003 0.00006 0.00042 0.00033 19 2PY -0.00013 -0.00007 -0.00013 -0.00028 0.00006 20 2PZ 0.00022 0.00005 0.00003 0.00052 0.00062 21 3S -0.00204 -0.00047 0.00099 -0.00713 -0.01895 22 3PX -0.00112 0.00013 0.00084 0.00005 0.00002 23 3PY 0.00063 0.00024 0.00051 0.00059 -0.00446 24 3PZ -0.00103 0.00009 0.00071 -0.00058 -0.00249 25 4XX 0.00010 0.00001 0.00012 -0.00634 -0.00616 26 4YY 0.00012 -0.00007 -0.00003 -0.00638 -0.00594 27 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00612 28 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 29 4XZ 0.00007 0.00001 0.00017 0.00019 0.00021 30 4YZ -0.00006 -0.00005 -0.00001 0.00008 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70705 -0.69732 32 2S -0.00003 0.00029 -0.00037 0.03485 -0.03537 33 2PX -0.00013 0.00022 0.00006 0.00042 -0.00032 34 2PY -0.00002 0.00015 0.00013 0.00028 0.00007 35 2PZ -0.00010 0.00020 0.00003 0.00053 -0.00061 36 3S 0.00089 -0.00189 0.00100 -0.00741 0.01885 37 3PX 0.00080 -0.00080 0.00084 0.00005 -0.00001 38 3PY 0.00021 -0.00065 -0.00051 -0.00052 -0.00447 39 3PZ 0.00071 -0.00075 0.00071 -0.00062 0.00248 40 4XX -0.00005 0.00008 0.00012 -0.00642 0.00606 41 4YY -0.00014 0.00005 -0.00003 -0.00647 0.00585 42 4ZZ -0.00006 0.00003 -0.00006 -0.00639 0.00603 43 4XY 0.00000 0.00008 -0.00004 0.00009 0.00004 44 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 45 4YZ 0.00001 0.00008 0.00001 -0.00008 0.00001 46 4 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 47 2S -0.00001 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112 4XZ 0.00783 113 4YZ 0.00693 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60231 117 2PY 0.72574 118 2PZ 0.69713 119 3S 0.58679 120 3PX 0.33962 121 3PY 0.24545 122 3PZ 0.24623 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00555 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99196 130 2S 0.70787 131 2PX 0.60698 132 2PY 0.74878 133 2PZ 0.72128 134 3S 0.49777 135 3PX 0.40283 136 3PY 0.20001 137 3PZ 0.21535 138 4XX -0.01974 139 4YY 0.00165 140 4ZZ 0.00313 141 4XY 0.00646 142 4XZ 0.00532 143 4YZ 0.01200 144 14 H 1S 0.53326 145 2S 0.34345 146 15 H 1S 0.53316 147 2S 0.34212 148 16 H 1S 0.53316 149 2S 0.34211 150 17 H 1S 0.53326 151 2S 0.34346 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70885 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58577 158 3PX 0.31162 159 3PY 0.27244 160 3PZ 0.30473 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00461 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00753 167 19 H 1S 0.53342 168 2S 0.33923 169 20 H 1S 0.52925 170 2S 0.32171 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70888 174 2PY 0.68424 175 2PZ 0.71023 176 3S 0.58576 177 3PX 0.31163 178 3PY 0.27240 179 3PZ 0.30476 180 4XX 0.00443 181 4YY -0.00230 182 4ZZ 0.00463 183 4XY 0.00714 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653343 -0.062501 -0.062502 0.344941 0.005511 0.005512 2 C -0.062501 4.925713 0.511417 0.005052 0.363416 -0.045537 3 C -0.062502 0.511417 4.925722 0.005055 -0.045551 0.363417 4 H 0.344941 0.005052 0.005055 0.685900 0.000719 0.000719 5 H 0.005511 0.363416 -0.045551 0.000719 0.566927 -0.000242 6 H 0.005512 -0.045537 0.363417 0.000719 -0.000242 0.566919 7 H 0.370042 0.005084 0.005079 -0.067676 -0.000316 -0.000316 8 O 0.265679 -0.040894 0.232681 -0.050461 0.002094 -0.034866 9 O 0.265653 0.232669 -0.040886 -0.050439 -0.034863 0.002096 10 C 0.002090 -0.014271 -0.027128 0.000173 -0.000243 0.001154 11 C 0.001060 0.108670 -0.005099 -0.000104 -0.025384 0.001566 12 C 0.001061 -0.005096 0.108667 -0.000104 0.001566 -0.025383 13 C 0.002093 -0.027142 -0.014269 0.000173 0.001156 -0.000241 14 H 0.000109 0.000047 0.000247 0.000002 -0.000105 0.000012 15 H -0.000073 -0.008921 0.000944 0.000000 0.000008 -0.000045 16 H -0.000074 0.000945 -0.008930 0.000000 -0.000045 0.000006 17 H 0.000109 0.000247 0.000048 0.000002 0.000012 -0.000105 18 C 0.000003 -0.008677 -0.016337 0.000003 0.000179 -0.002058 19 H -0.000011 0.000463 -0.005282 0.000001 -0.000509 0.007904 20 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 21 C 0.000003 -0.016320 -0.008677 0.000003 -0.002075 0.000176 22 H -0.000011 -0.005296 0.000464 0.000001 0.007922 -0.000512 23 H 0.000000 0.002106 0.000389 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.370042 0.265679 0.265653 0.002090 0.001060 0.001061 2 C 0.005084 -0.040894 0.232669 -0.014271 0.108670 -0.005096 3 C 0.005079 0.232681 -0.040886 -0.027128 -0.005099 0.108667 4 H -0.067676 -0.050461 -0.050439 0.000173 -0.000104 -0.000104 5 H -0.000316 0.002094 -0.034863 -0.000243 -0.025384 0.001566 6 H -0.000316 -0.034866 0.002096 0.001154 0.001566 -0.025383 7 H 0.603172 -0.034101 -0.034100 -0.000028 0.000223 0.000224 8 O -0.034101 8.198837 -0.045996 0.002488 -0.000062 -0.020443 9 O -0.034100 -0.045996 8.198832 0.001630 -0.020428 -0.000065 10 C -0.000028 0.002488 0.001630 4.863706 0.567595 -0.040458 11 C 0.000223 -0.000062 -0.020428 0.567595 4.996698 -0.023077 12 C 0.000224 -0.020443 -0.000065 -0.040458 -0.023077 4.996786 13 C -0.000027 0.001624 0.002498 0.513822 -0.040448 0.567546 14 H 0.000088 -0.000013 0.000454 0.366951 -0.049076 0.005864 15 H 0.000003 -0.000014 0.000693 -0.038389 0.361725 0.000197 16 H 0.000003 0.000696 -0.000014 0.007059 0.000197 0.361729 17 H 0.000088 0.000453 -0.000013 -0.050072 0.005862 -0.049081 18 C -0.000003 0.000368 0.000172 -0.030108 -0.035102 0.371218 19 H -0.000001 0.000142 -0.000004 0.000898 0.001634 -0.037693 20 H 0.000000 -0.000024 -0.000001 0.001831 0.002201 -0.034298 21 C -0.000003 0.000171 0.000366 -0.024796 0.371251 -0.035082 22 H -0.000001 -0.000004 0.000142 0.003487 -0.037725 0.001624 23 H 0.000000 -0.000001 -0.000024 -0.005798 -0.034280 0.002211 13 14 15 16 17 18 1 C 0.002093 0.000109 -0.000073 -0.000074 0.000109 0.000003 2 C -0.027142 0.000047 -0.008921 0.000945 0.000247 -0.008677 3 C -0.014269 0.000247 0.000944 -0.008930 0.000048 -0.016337 4 H 0.000173 0.000002 0.000000 0.000000 0.000002 0.000003 5 H 0.001156 -0.000105 0.000008 -0.000045 0.000012 0.000179 6 H -0.000241 0.000012 -0.000045 0.000006 -0.000105 -0.002058 7 H -0.000027 0.000088 0.000003 0.000003 0.000088 -0.000003 8 O 0.001624 -0.000013 -0.000014 0.000696 0.000453 0.000368 9 O 0.002498 0.000454 0.000693 -0.000014 -0.000013 0.000172 10 C 0.513822 0.366951 -0.038389 0.007059 -0.050072 -0.030108 11 C -0.040448 -0.049076 0.361725 0.000197 0.005862 -0.035102 12 C 0.567546 0.005864 0.000197 0.361729 -0.049081 0.371218 13 C 4.863834 -0.050073 0.007059 -0.038391 0.366957 -0.024799 14 H -0.050073 0.612047 -0.007912 -0.000146 -0.007056 -0.000116 15 H 0.007059 -0.007912 0.610168 -0.000003 -0.000146 0.005215 16 H -0.038391 -0.000146 -0.000003 0.610148 -0.007910 -0.053188 17 H 0.366957 -0.007056 -0.000146 -0.007910 0.612046 0.005621 18 C -0.024799 -0.000116 0.005215 -0.053188 0.005621 5.075091 19 H 0.003492 0.000016 -0.000165 -0.001217 -0.000185 0.356924 20 H -0.005815 -0.000002 -0.000109 -0.000538 -0.000064 0.368644 21 C -0.030130 0.005622 -0.053196 0.005215 -0.000116 0.329143 22 H 0.000900 -0.000185 -0.001206 -0.000165 0.000016 -0.028740 23 H 0.001824 -0.000064 -0.000546 -0.000109 -0.000002 -0.035151 19 20 21 22 23 1 C -0.000011 0.000000 0.000003 -0.000011 0.000000 2 C 0.000463 0.000388 -0.016320 -0.005296 0.002106 3 C -0.005282 0.002106 -0.008677 0.000464 0.000389 4 H 0.000001 0.000000 0.000003 0.000001 0.000000 5 H -0.000509 0.000014 -0.002075 0.007922 -0.000275 6 H 0.007904 -0.000275 0.000176 -0.000512 0.000014 7 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 8 O 0.000142 -0.000024 0.000171 -0.000004 -0.000001 9 O -0.000004 -0.000001 0.000366 0.000142 -0.000024 10 C 0.000898 0.001831 -0.024796 0.003487 -0.005798 11 C 0.001634 0.002201 0.371251 -0.037725 -0.034280 12 C -0.037693 -0.034298 -0.035082 0.001624 0.002211 13 C 0.003492 -0.005815 -0.030130 0.000900 0.001824 14 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 15 H -0.000165 -0.000109 -0.053196 -0.001206 -0.000546 16 H -0.001217 -0.000538 0.005215 -0.000165 -0.000109 17 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 18 C 0.356924 0.368644 0.329143 -0.028740 -0.035151 19 H 0.625210 -0.043443 -0.028746 -0.011487 0.004707 20 H -0.043443 0.601469 -0.035159 0.004715 -0.010679 21 C -0.028746 -0.035159 5.075114 0.356894 0.368636 22 H -0.011487 0.004715 0.356894 0.625288 -0.043457 23 H 0.004707 -0.010679 0.368636 -0.043457 0.601478 Mulliken charges: 1 1 C 0.207961 2 C 0.078437 3 C 0.078427 4 H 0.126042 5 H 0.160083 6 H 0.160084 7 H 0.152565 8 O -0.478354 9 O -0.478373 10 C -0.101594 11 C -0.147899 12 C -0.147912 13 C -0.101642 14 H 0.123291 15 H 0.124713 16 H 0.124733 17 H 0.123289 18 C -0.278302 19 H 0.127353 20 H 0.149039 21 C -0.278295 22 H 0.127335 23 H 0.149019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486568 2 C 0.238520 3 C 0.238511 8 O -0.478354 9 O -0.478373 10 C 0.021697 11 C -0.023186 12 C -0.023180 13 C 0.021647 18 C -0.001911 21 C -0.001941 Electronic spatial extent (au): = 1485.2020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= 0.0003 Z= -1.0834 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5599 YY= -66.3035 ZZ= -62.1435 XY= -0.0002 XZ= 2.8266 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4424 YY= -2.3012 ZZ= 1.8588 XY= -0.0002 XZ= 2.8266 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7657 YYY= -0.0013 ZZZ= -0.9068 XYY= -4.0795 XXY= -0.0009 XXZ= 0.4515 XZZ= 11.0208 YZZ= -0.0011 YYZ= -2.8071 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9183 YYYY= -453.5248 ZZZZ= -374.8456 XXXY= -0.0024 XXXZ= 18.8571 YYYX= 0.0069 YYYZ= -0.0028 ZZZX= 10.3914 ZZZY= -0.0091 XXYY= -281.2281 XXZZ= -255.2381 YYZZ= -134.5049 XXYZ= 0.0087 YYXZ= 1.1884 ZZXY= -0.0015 N-N= 6.491379300294D+02 E-N=-2.463383333716D+03 KE= 4.958691690139D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026243 2 O -19.168151 29.026376 3 O -10.286028 15.888300 4 O -10.237382 15.880865 5 O -10.236775 15.892188 6 O -10.185786 15.881679 7 O -10.185615 15.887773 8 O -10.184998 15.891144 9 O -10.184982 15.885265 10 O -10.169177 15.876565 11 O -10.168688 15.886138 12 O -1.102106 2.290504 13 O -1.006409 2.783791 14 O -0.830583 1.393771 15 O -0.761114 1.732919 16 O -0.735992 1.473514 17 O -0.729959 1.511905 18 O -0.641462 1.871432 19 O -0.607867 1.698236 20 O -0.606737 1.503670 21 O -0.585294 1.405903 22 O -0.528815 1.344145 23 O -0.500657 1.235492 24 O -0.494693 0.988618 25 O -0.470846 1.372427 26 O -0.453108 1.130004 27 O -0.451438 1.557971 28 O -0.439868 1.455788 29 O -0.408475 1.373778 30 O -0.397519 1.222840 31 O -0.388488 1.335679 32 O -0.379548 1.737423 33 O -0.362664 1.575684 34 O -0.351200 2.032746 35 O -0.345837 1.372212 36 O -0.328541 2.080526 37 O -0.322526 1.473588 38 O -0.317250 1.376129 39 O -0.274663 1.485439 40 O -0.196481 1.364406 41 O -0.190490 1.731507 42 V -0.004621 1.485944 43 V 0.015440 1.609565 44 V 0.080997 0.915239 45 V 0.109299 1.687725 46 V 0.112669 1.183861 47 V 0.119637 0.934047 48 V 0.130578 1.027740 49 V 0.133837 1.168797 50 V 0.145633 1.769795 51 V 0.154505 1.476243 52 V 0.169643 1.340261 53 V 0.171664 1.165525 54 V 0.175183 1.481136 55 V 0.180027 1.674309 56 V 0.197239 1.279874 57 V 0.202993 1.210182 58 V 0.212484 2.247224 59 V 0.242895 1.377429 60 V 0.243188 1.426260 61 V 0.247895 1.298354 62 V 0.305770 1.659862 63 V 0.317429 1.461564 64 V 0.328691 1.784183 65 V 0.375841 2.420578 66 V 0.435521 1.974814 67 V 0.470773 1.835971 68 V 0.482680 1.849658 69 V 0.487319 1.724155 70 V 0.505719 1.943149 71 V 0.530403 2.091825 72 V 0.534069 2.106198 73 V 0.546811 2.682703 74 V 0.570179 2.010608 75 V 0.573647 2.105162 76 V 0.582499 1.893192 77 V 0.582921 2.332868 78 V 0.605973 2.037425 79 V 0.626443 1.941512 80 V 0.646688 2.544738 81 V 0.651718 2.585737 82 V 0.680276 2.396455 83 V 0.691796 2.207629 84 V 0.725476 2.419950 85 V 0.738152 2.502932 86 V 0.747154 2.102377 87 V 0.763051 2.595201 88 V 0.804865 2.690006 89 V 0.813050 2.493398 90 V 0.824717 2.635904 91 V 0.835676 2.550274 92 V 0.847786 2.543638 93 V 0.849117 2.717409 94 V 0.859070 2.467833 95 V 0.866603 2.758904 96 V 0.882257 2.476985 97 V 0.888051 2.763381 98 V 0.891085 2.716571 99 V 0.897239 2.420983 100 V 0.904016 2.640580 101 V 0.919506 2.645778 102 V 0.950528 2.581745 103 V 0.962278 2.723086 104 V 0.973358 2.502900 105 V 0.985635 2.701095 106 V 1.011390 2.627472 107 V 1.053403 2.444255 108 V 1.076030 2.863664 109 V 1.120483 2.669840 110 V 1.129634 2.449176 111 V 1.140311 2.491445 112 V 1.148055 2.912685 113 V 1.199607 2.731373 114 V 1.202983 2.410456 115 V 1.251503 2.442994 116 V 1.289932 2.612013 117 V 1.314377 3.090107 118 V 1.329275 2.513595 119 V 1.399956 2.550963 120 V 1.415047 2.593836 121 V 1.441413 2.613696 122 V 1.462972 2.614733 123 V 1.486742 2.665462 124 V 1.533146 2.751263 125 V 1.563705 2.815698 126 V 1.584209 2.784722 127 V 1.629018 2.826504 128 V 1.643961 2.794581 129 V 1.679965 2.875363 130 V 1.732401 2.883708 131 V 1.746870 2.873395 132 V 1.759816 3.108665 133 V 1.792094 3.008196 134 V 1.857989 3.081156 135 V 1.870929 3.167552 136 V 1.893771 3.375275 137 V 1.898642 3.266224 138 V 1.944161 3.272899 139 V 1.961284 3.454083 140 V 1.963127 3.439393 141 V 1.988863 3.731678 142 V 2.013071 3.677913 143 V 2.015443 3.675884 144 V 2.023238 3.500373 145 V 2.059166 3.569042 146 V 2.077794 3.498321 147 V 2.098789 3.469791 148 V 2.113574 3.535381 149 V 2.181336 3.674246 150 V 2.183842 3.631830 151 V 2.237795 3.551426 152 V 2.261871 3.625947 153 V 2.278076 3.580471 154 V 2.279563 3.533883 155 V 2.316239 3.724280 156 V 2.318612 3.591543 157 V 2.372362 3.754068 158 V 2.414578 3.847195 159 V 2.448602 3.809283 160 V 2.459871 3.795015 161 V 2.464089 3.874521 162 V 2.482321 3.840218 163 V 2.510854 4.035300 164 V 2.550503 3.953283 165 V 2.590759 4.382966 166 V 2.633663 4.414776 167 V 2.648706 4.252923 168 V 2.674130 4.230528 169 V 2.691912 4.389574 170 V 2.701485 4.314926 171 V 2.754708 4.306670 172 V 2.767697 4.287828 173 V 2.803414 4.638369 174 V 2.888637 4.501875 175 V 2.896666 4.659933 176 V 2.943391 4.756897 177 V 3.132732 4.935548 178 V 3.137586 4.878570 179 V 4.011978 10.924017 180 V 4.124225 10.774006 181 V 4.127722 10.127542 182 V 4.223140 10.318058 183 V 4.288319 10.231722 184 V 4.360750 10.435512 185 V 4.379872 10.329311 186 V 4.448619 10.394573 187 V 4.509005 10.502757 188 V 4.603239 10.567449 189 V 4.870908 11.529464 Total kinetic energy from orbitals= 4.958691690139D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|AT3815|03-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.5786858086,0.0000821988,0.1738898801|C,0.7166152522,-0.691769569 5,-0.8713433137|C,0.7165385662,0.6916173265,-0.8714090964|H,3.46807328 2,-0.0000567264,-0.4810546673|H,0.3886731645,-1.3463409785,-1.66721956 36|H,0.3882676897,1.346121705,-1.6672003373|H,2.8761923147,0.000194076 3,1.2262241145|O,1.7807413005,1.1440987381,-0.0949898679|O,1.780595016 6,-1.1440531169,-0.0945644074|C,-0.7854570537,-0.7062136467,1.5289487| C,-1.1081729155,-1.3664552823,0.3576287628|C,-1.1074261487,1.366334196 4,0.3584611554|C,-0.7848970618,0.7052294067,1.5293430326|H,-0.31892423 97,-1.2462458278,2.3489806393|H,-0.9711133609,-2.4454321722,0.30483192 07|H,-0.969616469,2.4452361207,0.3061567923|H,-0.3178472641,1.24444821 96,2.3496172709|C,-2.1156677846,0.7793300948,-0.6074473989|H,-1.945084 3864,1.172970146,-1.6185096282|H,-3.112819592,1.1400754661,-0.31978737 92|C,-2.1155317657,-0.7783348929,-0.6085166014|H,-1.9437325204,-1.1705 814005,-1.6199251187|H,-3.1129488326,-1.1396640815,-0.3225228888||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.983e-009|RMSF=7. 719e-006|Dipole=-0.0624626,0.0000713,-0.4246256|Quadrupole=0.4494786,- 1.7108613,1.2613827,0.0000291,2.1280692,0.0004462|PG=C01 [X(C9H12O2)]| |@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 19 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:20:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5786858086,0.0000821988,0.1738898801 C,0,0.7166152522,-0.6917695695,-0.8713433137 C,0,0.7165385662,0.6916173265,-0.8714090964 H,0,3.468073282,-0.0000567264,-0.4810546673 H,0,0.3886731645,-1.3463409785,-1.6672195636 H,0,0.3882676897,1.346121705,-1.6672003373 H,0,2.8761923147,0.0001940763,1.2262241145 O,0,1.7807413005,1.1440987381,-0.0949898679 O,0,1.7805950166,-1.1440531169,-0.0945644074 C,0,-0.7854570537,-0.7062136467,1.5289487 C,0,-1.1081729155,-1.3664552823,0.3576287628 C,0,-1.1074261487,1.3663341964,0.3584611554 C,0,-0.7848970618,0.7052294067,1.5293430326 H,0,-0.3189242397,-1.2462458278,2.3489806393 H,0,-0.9711133609,-2.4454321722,0.3048319207 H,0,-0.969616469,2.4452361207,0.3061567923 H,0,-0.3178472641,1.2444482196,2.3496172709 C,0,-2.1156677846,0.7793300948,-0.6074473989 H,0,-1.9450843864,1.172970146,-1.6185096282 H,0,-3.112819592,1.1400754661,-0.3197873792 C,0,-2.1155317657,-0.7783348929,-0.6085166014 H,0,-1.9437325204,-1.1705814005,-1.6199251187 H,0,-3.1129488326,-1.1396640815,-0.3225228888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4206 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3928 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.301 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5817 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8883 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8904 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.5656 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.5584 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2945 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2467 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9528 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 107.048 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4584 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 88.5736 calculate D2E/DX2 analytically ! ! A12 A(9,2,11) 102.2808 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2498 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9526 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.0523 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4566 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.5805 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.2654 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8472 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.844 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.5422 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.1293 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 119.7616 calculate D2E/DX2 analytically ! ! A24 A(2,11,10) 97.3155 calculate D2E/DX2 analytically ! ! A25 A(2,11,15) 99.4861 calculate D2E/DX2 analytically ! ! A26 A(2,11,21) 94.18 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 119.0 calculate D2E/DX2 analytically ! ! A28 A(10,11,21) 120.674 calculate D2E/DX2 analytically ! ! A29 A(15,11,21) 115.9464 calculate D2E/DX2 analytically ! ! A30 A(3,12,13) 97.3255 calculate D2E/DX2 analytically ! ! A31 A(3,12,16) 99.4703 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 94.1958 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 119.003 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 120.6621 calculate D2E/DX2 analytically ! ! A35 A(16,12,18) 115.951 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.5401 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 119.7625 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 120.1326 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 110.1676 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 108.0544 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8261 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.325 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9626 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.1832 calculate D2E/DX2 analytically ! ! A45 A(11,21,18) 112.8248 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 110.1631 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 108.0611 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9637 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.1841 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3222 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.2377 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -136.0724 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -17.2063 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.2257 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 136.0877 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 17.2169 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0195 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -148.5094 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) 101.5968 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 148.5471 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0181 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) -109.8757 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,6) -101.5434 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 109.9277 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,12) 0.0339 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -10.7013 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 141.6386 calculate D2E/DX2 analytically ! ! D18 D(11,2,9,1) -123.7797 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,10) -57.1234 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,15) -178.2557 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,21) 64.5512 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,10) 174.1485 calculate D2E/DX2 analytically ! ! D23 D(5,2,11,15) 53.0162 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,21) -64.1769 calculate D2E/DX2 analytically ! ! D25 D(9,2,11,10) 57.3597 calculate D2E/DX2 analytically ! ! D26 D(9,2,11,15) -63.7726 calculate D2E/DX2 analytically ! ! D27 D(9,2,11,21) 179.0343 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 10.6736 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) -141.6692 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) 123.7496 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) 57.0648 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,16) 178.199 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -64.6023 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,13) -174.2003 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,16) -53.0661 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 64.1326 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,13) -57.413 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,16) 63.7212 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -179.0801 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,2) 66.0143 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) 171.1521 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,21) -33.285 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,2) -99.6827 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) 5.4551 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,21) 161.0181 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) 0.0162 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,17) -165.7444 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) 165.7671 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,17) 0.0065 calculate D2E/DX2 analytically ! ! D50 D(2,11,21,18) -69.5596 calculate D2E/DX2 analytically ! ! D51 D(2,11,21,22) 55.0553 calculate D2E/DX2 analytically ! ! D52 D(2,11,21,23) 169.6269 calculate D2E/DX2 analytically ! ! D53 D(10,11,21,18) 31.4978 calculate D2E/DX2 analytically ! ! D54 D(10,11,21,22) 156.1127 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,23) -89.3157 calculate D2E/DX2 analytically ! ! D56 D(15,11,21,18) -172.2294 calculate D2E/DX2 analytically ! ! D57 D(15,11,21,22) -47.6146 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,23) 66.9571 calculate D2E/DX2 analytically ! ! D59 D(3,12,13,10) -66.0299 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,17) 99.6765 calculate D2E/DX2 analytically ! ! D61 D(16,12,13,10) -171.156 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,17) -5.4496 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,10) 33.2914 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,17) -161.0022 calculate D2E/DX2 analytically ! ! D65 D(3,12,18,19) -55.1263 calculate D2E/DX2 analytically ! ! D66 D(3,12,18,20) -169.7 calculate D2E/DX2 analytically ! ! D67 D(3,12,18,21) 69.4914 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) -156.2029 calculate D2E/DX2 analytically ! ! D69 D(13,12,18,20) 89.2235 calculate D2E/DX2 analytically ! ! D70 D(13,12,18,21) -31.5851 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,19) 47.5346 calculate D2E/DX2 analytically ! ! D72 D(16,12,18,20) -67.039 calculate D2E/DX2 analytically ! ! D73 D(16,12,18,21) 172.1524 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,11) 0.0589 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -124.1172 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 120.2298 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,11) 124.2411 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.065 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.5881 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,11) -120.1037 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.7202 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0671 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 2.578686 0.000082 0.173890 2 6 0 0.716615 -0.691770 -0.871343 3 6 0 0.716539 0.691617 -0.871409 4 1 0 3.468073 -0.000057 -0.481055 5 1 0 0.388673 -1.346341 -1.667220 6 1 0 0.388268 1.346122 -1.667200 7 1 0 2.876192 0.000194 1.226224 8 8 0 1.780741 1.144099 -0.094990 9 8 0 1.780595 -1.144053 -0.094564 10 6 0 -0.785457 -0.706214 1.528949 11 6 0 -1.108173 -1.366455 0.357629 12 6 0 -1.107426 1.366334 0.358461 13 6 0 -0.784897 0.705229 1.529343 14 1 0 -0.318924 -1.246246 2.348981 15 1 0 -0.971113 -2.445432 0.304832 16 1 0 -0.969616 2.445236 0.306157 17 1 0 -0.317847 1.244448 2.349617 18 6 0 -2.115668 0.779330 -0.607447 19 1 0 -1.945084 1.172970 -1.618510 20 1 0 -3.112820 1.140075 -0.319787 21 6 0 -2.115532 -0.778335 -0.608517 22 1 0 -1.943733 -1.170581 -1.619925 23 1 0 -3.112949 -1.139664 -0.322523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244655 0.000000 3 C 2.244652 1.383387 0.000000 4 H 1.104519 2.863793 2.863867 0.000000 5 H 3.162071 1.081401 2.212258 3.564011 0.000000 6 H 3.162178 2.212284 1.081398 3.564315 2.692463 7 H 1.093580 3.089074 3.089051 1.806965 4.046347 8 O 1.420488 2.259536 1.392872 2.074904 3.257614 9 O 1.420585 1.392838 2.259511 2.075015 2.109884 10 C 3.694928 2.831578 3.157790 4.757236 3.464655 11 C 3.936256 2.301179 3.012602 4.848965 2.518127 12 C 3.935496 3.012530 2.301015 4.848402 3.701392 13 C 3.694344 3.157442 2.831626 4.756772 3.975452 14 H 3.831514 3.427867 3.898513 4.889114 4.079286 15 H 4.312628 2.703174 3.751372 5.128729 2.635528 16 H 4.311232 3.751092 2.702769 5.127597 4.485000 17 H 3.830423 3.897902 3.427913 4.888220 4.831805 18 C 4.822310 3.202437 2.845832 5.639289 3.451567 19 H 5.005283 3.334690 2.806082 5.654385 3.434491 20 H 5.825507 4.280706 3.894789 6.680873 4.500921 21 C 4.822216 2.845633 3.201639 5.639026 2.777503 22 H 5.004048 2.804833 3.332432 5.652857 2.339497 23 H 5.825818 3.894531 4.280168 6.680845 3.756632 6 7 8 9 10 6 H 0.000000 7 H 4.046381 0.000000 8 O 2.109891 2.062556 0.000000 9 O 3.257718 2.062551 2.288152 0.000000 10 C 3.975560 3.741434 3.556151 3.067918 0.000000 11 C 3.700992 4.300855 3.854033 2.932392 1.382771 12 C 2.518097 4.299833 2.931982 3.853303 2.401908 13 C 3.464816 3.740659 3.068153 3.555091 1.411443 14 H 4.832204 3.608734 4.011899 3.223249 1.087079 15 H 4.484719 4.651001 4.540627 3.070017 2.134903 16 H 2.635534 4.649193 3.068932 4.539520 3.385376 17 H 4.079676 3.607225 3.223391 4.010290 2.167311 18 C 2.777413 5.374762 3.946856 4.375308 2.922412 19 H 2.340274 5.719495 4.025385 4.644534 3.844810 20 H 3.757072 6.289495 4.898723 5.404949 3.499032 21 C 3.450093 5.374913 4.374975 3.946860 2.518543 22 H 3.431363 5.718650 4.642723 4.024679 3.387129 23 H 4.499534 6.290287 5.405141 4.898852 3.005502 11 12 13 14 15 11 C 0.000000 12 C 2.732790 0.000000 13 C 2.401937 1.382769 0.000000 14 H 2.145424 3.377792 2.167301 0.000000 15 H 1.088928 3.814580 3.385376 2.458036 0.000000 16 H 3.814556 1.088925 2.134931 4.268907 4.890669 17 H 3.377788 2.145459 1.087080 2.490694 4.268855 18 C 2.559456 1.514630 2.518395 4.008954 3.541377 19 H 3.324790 2.155800 3.387299 4.923208 4.211971 20 H 3.280274 2.129041 3.004596 4.541223 4.222904 21 C 1.514627 2.559478 2.922669 3.491923 2.218809 22 H 2.155747 3.324058 3.844406 4.289282 2.505179 23 H 2.129124 3.281141 3.500409 3.867152 2.585742 16 17 18 19 20 16 H 0.000000 17 H 2.458135 0.000000 18 C 2.218862 3.491808 0.000000 19 H 2.504903 4.289410 1.098316 0.000000 20 H 2.586227 3.866327 1.098725 1.746816 0.000000 21 C 3.541350 4.009224 1.557665 2.203799 2.181340 22 H 4.211037 4.922716 2.203821 2.343552 2.897630 23 H 4.223816 4.542787 2.181351 2.896855 2.279741 21 22 23 21 C 0.000000 22 H 1.098326 0.000000 23 H 1.098723 1.746790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587373 0.000044 0.207944 2 6 0 0.755838 -0.691705 -0.889983 3 6 0 0.755775 0.691682 -0.889940 4 1 0 3.495063 -0.000052 -0.421389 5 1 0 0.450704 -1.346209 -1.694934 6 1 0 0.450321 1.346254 -1.694711 7 1 0 2.854770 0.000069 1.268329 8 8 0 1.797424 1.144090 -0.083474 9 8 0 1.797247 -1.144062 -0.083236 10 6 0 -0.814025 -0.706324 1.466529 11 6 0 -1.103236 -1.366469 0.286435 12 6 0 -1.102491 1.366320 0.287507 13 6 0 -0.813465 0.705119 1.467052 14 1 0 -0.371054 -1.246427 2.299479 15 1 0 -0.964737 -2.445443 0.237479 16 1 0 -0.963237 2.445225 0.239238 17 1 0 -0.369975 1.244267 2.300346 18 6 0 -2.082802 0.779404 -0.706788 19 1 0 -1.883473 1.173123 -1.712547 20 1 0 -3.087744 1.140137 -0.447631 21 6 0 -2.082649 -0.778261 -0.707977 22 1 0 -1.882101 -1.170429 -1.714111 23 1 0 -3.087814 -1.139602 -0.450552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533321 0.9990173 0.9274117 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889425668130 0.000083004313 0.392957996293 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 4.889425668130 0.000083004313 0.392957996293 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 4.889425668130 0.000083004313 0.392957996293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889425668130 0.000083004313 0.392957996293 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428327678470 -1.307132500015 -1.681823980331 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 1.428327678470 -1.307132500015 -1.681823980331 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 1.428327678470 -1.307132500015 -1.681823980331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428327678470 -1.307132500015 -1.681823980331 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428208114363 1.307089872112 -1.681743122160 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 1.428208114363 1.307089872112 -1.681743122160 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 1.428208114363 1.307089872112 -1.681743122160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428208114363 1.307089872112 -1.681743122160 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.604711504505 -0.000098605359 -0.796310487201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.604711504505 -0.000098605359 -0.796310487201 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851707350031 -2.543966648705 -3.202960459679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851707350031 -2.543966648705 -3.202960459679 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.850982721343 2.544050434893 -3.202538720354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.850982721343 2.544050434893 -3.202538720354 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 5.394733540819 0.000129826249 2.396795019841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 5.394733540819 0.000129826249 2.396795019841 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396638990524 2.162017461357 -0.157742086567 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 O8 Shell 22 SP 3 bf 55 - 58 3.396638990524 2.162017461357 -0.157742086567 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 O8 Shell 23 SP 1 bf 59 - 62 3.396638990524 2.162017461357 -0.157742086567 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396638990524 2.162017461357 -0.157742086567 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396303779442 -2.161962942236 -0.157292388432 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 O9 Shell 26 SP 3 bf 70 - 73 3.396303779442 -2.161962942236 -0.157292388432 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 O9 Shell 27 SP 1 bf 74 - 77 3.396303779442 -2.161962942236 -0.157292388432 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396303779442 -2.161962942236 -0.157292388432 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.538284046664 -1.334759610035 2.771337621793 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 30 SP 3 bf 85 - 88 -1.538284046664 -1.334759610035 2.771337621793 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 31 SP 1 bf 89 - 92 -1.538284046664 -1.334759610035 2.771337621793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.538284046664 -1.334759610035 2.771337621793 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.084814187795 -2.582252441027 0.541284114913 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 34 SP 3 bf 100 - 103 -2.084814187795 -2.582252441027 0.541284114913 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 35 SP 1 bf 104 - 107 -2.084814187795 -2.582252441027 0.541284114913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.084814187795 -2.582252441027 0.541284114913 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.083405435760 2.581971095364 0.543310041298 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 38 SP 3 bf 115 - 118 -2.083405435760 2.581971095364 0.543310041298 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 39 SP 1 bf 119 - 122 -2.083405435760 2.581971095364 0.543310041298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.083405435760 2.581971095364 0.543310041298 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.537225289193 1.332481133753 2.772326148461 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 42 SP 3 bf 130 - 133 -1.537225289193 1.332481133753 2.772326148461 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 43 SP 1 bf 134 - 137 -1.537225289193 1.332481133753 2.772326148461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.537225289193 1.332481133753 2.772326148461 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.701191161567 -2.355405493772 4.345385804952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.701191161567 -2.355405493772 4.345385804952 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.823088135069 -4.621218045915 0.448770700844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.823088135069 -4.621218045915 0.448770700844 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.820255021543 4.620805374973 0.452093691661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.820255021543 4.620805374973 0.452093691661 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.699151923045 2.351324004009 4.347023110104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.699151923045 2.351324004009 4.347023110104 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935925967212 1.472859908872 -1.335635266345 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 C18 Shell 54 SP 3 bf 153 - 156 -3.935925967212 1.472859908872 -1.335635266345 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 C18 Shell 55 SP 1 bf 157 - 160 -3.935925967212 1.472859908872 -1.335635266345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935925967212 1.472859908872 -1.335635266345 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.559247715471 2.216880798444 -3.236244344221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.559247715471 2.216880798444 -3.236244344221 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.834989737825 2.154546467085 -0.845900787417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.834989737825 2.154546467085 -0.845900787417 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935635945248 -1.470700156574 -1.337883230352 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 C21 Shell 62 SP 3 bf 172 - 175 -3.935635945248 -1.470700156574 -1.337883230352 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 C21 Shell 63 SP 1 bf 176 - 179 -3.935635945248 -1.470700156574 -1.337883230352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935635945248 -1.470700156574 -1.337883230352 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.556654716481 -2.211789602240 -3.239199828884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.556654716481 -2.211789602240 -3.239199828884 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835122399969 -2.153536503212 -0.851419841074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835122399969 -2.153536503212 -0.851419841074 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1379300294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPendo4noeigenMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586524 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.95D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36266 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14563 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17518 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21248 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48732 0.50572 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69180 0.72548 0.73815 0.74715 Alpha virt. eigenvalues -- 0.76305 0.80487 0.81305 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91951 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01139 Alpha virt. eigenvalues -- 1.05340 1.07603 1.12048 1.12963 1.14031 Alpha virt. eigenvalues -- 1.14806 1.19961 1.20298 1.25150 1.28993 Alpha virt. eigenvalues -- 1.31438 1.32927 1.39996 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53315 1.56371 1.58421 Alpha virt. eigenvalues -- 1.62902 1.64396 1.67996 1.73240 1.74687 Alpha virt. eigenvalues -- 1.75982 1.79209 1.85799 1.87093 1.89377 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01307 2.01544 2.02324 2.05917 2.07779 Alpha virt. eigenvalues -- 2.09879 2.11357 2.18134 2.18384 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27808 2.27956 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37236 2.41458 2.44860 2.45987 2.46409 Alpha virt. eigenvalues -- 2.48232 2.51085 2.55050 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70148 2.75471 Alpha virt. eigenvalues -- 2.76770 2.80341 2.88864 2.89667 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01198 4.12423 4.12772 Alpha virt. eigenvalues -- 4.22314 4.28832 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60324 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 3 2PX -0.00012 -0.00024 -0.00093 -0.00014 0.00000 4 2PY -0.00039 0.00019 0.00000 0.00000 0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00122 -0.00248 -0.01346 0.00269 0.00002 7 3PX 0.00036 0.00073 0.00021 -0.00125 -0.00001 8 3PY 0.00106 -0.00052 0.00000 0.00000 0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 -0.00001 10 4XX 0.00007 0.00013 -0.00874 0.00017 0.00000 11 4YY 0.00017 0.00034 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00017 -0.00008 0.00000 0.00000 0.00004 14 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00006 16 2 C 1S 0.00001 0.00000 -0.00012 0.69714 0.70723 17 2S 0.00025 0.00015 -0.00037 0.03435 0.03586 18 2PX 0.00026 0.00003 0.00006 0.00042 0.00033 19 2PY -0.00013 -0.00007 -0.00013 -0.00028 0.00006 20 2PZ 0.00022 0.00005 0.00003 0.00052 0.00062 21 3S -0.00204 -0.00046 0.00099 -0.00713 -0.01895 22 3PX -0.00112 0.00014 0.00084 0.00005 0.00002 23 3PY 0.00064 0.00023 0.00051 0.00059 -0.00446 24 3PZ -0.00103 0.00010 0.00071 -0.00058 -0.00249 25 4XX 0.00010 0.00001 0.00012 -0.00634 -0.00615 26 4YY 0.00012 -0.00007 -0.00003 -0.00639 -0.00594 27 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00612 28 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 29 4XZ 0.00007 0.00001 0.00017 0.00019 0.00021 30 4YZ -0.00006 -0.00005 -0.00001 0.00008 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70689 -0.69748 32 2S -0.00003 0.00029 -0.00037 0.03485 -0.03538 33 2PX -0.00013 0.00022 0.00006 0.00042 -0.00032 34 2PY -0.00002 0.00015 0.00013 0.00028 0.00007 35 2PZ -0.00010 0.00020 0.00003 0.00053 -0.00061 36 3S 0.00088 -0.00190 0.00100 -0.00740 0.01885 37 3PX 0.00079 -0.00081 0.00084 0.00005 -0.00001 38 3PY 0.00020 -0.00065 -0.00051 -0.00052 -0.00447 39 3PZ 0.00071 -0.00076 0.00071 -0.00062 0.00248 40 4XX -0.00005 0.00009 0.00012 -0.00642 0.00607 41 4YY -0.00013 0.00005 -0.00003 -0.00647 0.00585 42 4ZZ -0.00006 0.00003 -0.00006 -0.00639 0.00603 43 4XY 0.00000 0.00008 -0.00004 0.00009 0.00004 44 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 45 4YZ 0.00001 0.00008 0.00001 -0.00008 0.00001 46 4 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 47 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 48 5 H 1S 0.00006 0.00009 0.00006 -0.00027 -0.00008 49 2S -0.00003 0.00009 0.00031 0.00162 0.00090 50 6 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 51 2S 0.00009 0.00004 0.00031 0.00163 -0.00088 52 7 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 53 2S 0.00006 0.00012 0.00248 0.00023 0.00000 54 8 O 1S -0.31940 0.93992 -0.00006 -0.00003 0.00013 55 2S -0.00821 0.02441 0.00005 0.00011 0.00031 56 2PX 0.00005 -0.00011 -0.00010 0.00010 -0.00007 57 2PY 0.00030 -0.00082 0.00000 -0.00004 -0.00003 58 2PZ 0.00010 -0.00029 -0.00005 0.00003 -0.00003 59 3S -0.00448 0.01237 0.00094 -0.00006 -0.00324 60 3PX 0.00016 -0.00027 0.00058 -0.00043 0.00052 61 3PY 0.00004 -0.00039 0.00045 0.00072 0.00023 62 3PZ 0.00014 -0.00016 0.00039 0.00015 0.00001 63 4XX 0.00265 -0.00778 -0.00014 -0.00015 0.00034 64 4YY 0.00263 -0.00786 -0.00049 -0.00001 0.00036 65 4ZZ 0.00269 -0.00775 0.00005 -0.00005 0.00033 66 4XY -0.00001 0.00003 0.00025 -0.00004 0.00016 67 4XZ 0.00000 -0.00003 -0.00017 -0.00031 0.00037 68 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 69 9 O 1S 0.93991 0.31942 -0.00006 -0.00003 -0.00013 70 2S 0.02436 0.00836 0.00005 0.00011 -0.00031 71 2PX -0.00012 -0.00003 -0.00010 0.00010 0.00007 72 2PY 0.00084 0.00026 0.00000 0.00004 -0.00003 73 2PZ -0.00030 -0.00010 -0.00005 0.00003 0.00003 74 3S 0.01254 0.00399 0.00094 -0.00011 0.00324 75 3PX -0.00031 -0.00004 0.00058 -0.00043 -0.00052 76 3PY 0.00033 0.00021 -0.00045 -0.00072 0.00022 77 3PZ -0.00022 0.00002 0.00039 0.00015 -0.00001 78 4XX -0.00778 -0.00264 -0.00014 -0.00014 -0.00034 79 4YY -0.00783 -0.00270 -0.00049 -0.00001 -0.00036 80 4ZZ -0.00778 -0.00259 0.00005 -0.00005 -0.00033 81 4XY -0.00003 0.00000 -0.00025 0.00003 0.00016 82 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00038 83 4YZ 0.00001 0.00001 -0.00004 0.00014 0.00014 84 10 C 1S 0.00003 0.00000 -0.00001 -0.00015 -0.00014 85 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00033 86 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 87 2PY -0.00001 0.00000 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-0.00029 -0.00005 0.00027 108 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 109 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00029 110 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 111 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 112 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 113 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 114 12 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00024 115 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 116 2PX -0.00001 0.00005 0.00004 -0.00007 0.00005 117 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 118 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 119 3S -0.00054 0.00089 -0.00054 0.00146 -0.00417 120 3PX -0.00003 -0.00015 -0.00018 0.00078 -0.00116 121 3PY 0.00024 -0.00035 0.00038 -0.00029 0.00133 122 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 123 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 127 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00009 128 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 129 13 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 130 2S -0.00006 0.00005 -0.00003 -0.00022 0.00032 131 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 132 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 133 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 134 3S 0.00082 -0.00051 0.00056 0.00021 -0.00041 135 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 136 3PY -0.00024 0.00015 0.00012 -0.00019 0.00110 137 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 138 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 139 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 140 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 141 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 142 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 143 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 144 14 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 145 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 146 15 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 147 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 148 16 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 149 2S -0.00004 0.00006 -0.00012 -0.00011 0.00006 150 17 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 151 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 152 18 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 153 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 154 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 156 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 157 3S 0.00053 -0.00080 0.00003 0.00020 0.00052 158 3PX 0.00030 -0.00037 0.00022 0.00031 -0.00031 159 3PY -0.00017 0.00001 -0.00017 0.00004 -0.00019 160 3PZ 0.00006 -0.00016 0.00006 -0.00029 0.00051 161 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00005 162 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00004 163 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 164 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 165 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 166 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 167 19 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 168 2S 0.00002 -0.00002 0.00007 -0.00037 0.00026 169 20 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 170 2S 0.00008 -0.00006 0.00011 0.00032 -0.00036 171 21 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 172 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 173 2PX 0.00001 -0.00001 -0.00004 -0.00012 -0.00014 174 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 175 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 176 3S -0.00096 -0.00007 0.00003 0.00022 -0.00051 177 3PX -0.00047 0.00001 0.00022 0.00031 0.00031 178 3PY -0.00011 0.00013 0.00017 -0.00003 -0.00019 179 3PZ -0.00017 -0.00005 0.00006 -0.00028 -0.00052 180 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 181 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 182 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 183 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 184 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 185 4YZ 0.00000 0.00000 0.00001 -0.00002 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-0.000316 0.002094 -0.034863 -0.000243 -0.025384 0.001566 6 H -0.000316 -0.034866 0.002096 0.001154 0.001566 -0.025383 7 H 0.603172 -0.034101 -0.034100 -0.000028 0.000223 0.000224 8 O -0.034101 8.198837 -0.045996 0.002488 -0.000062 -0.020443 9 O -0.034100 -0.045996 8.198833 0.001630 -0.020428 -0.000065 10 C -0.000028 0.002488 0.001630 4.863707 0.567595 -0.040458 11 C 0.000223 -0.000062 -0.020428 0.567595 4.996699 -0.023077 12 C 0.000224 -0.020443 -0.000065 -0.040458 -0.023077 4.996785 13 C -0.000027 0.001624 0.002498 0.513822 -0.040448 0.567546 14 H 0.000088 -0.000013 0.000454 0.366951 -0.049076 0.005864 15 H 0.000003 -0.000014 0.000693 -0.038389 0.361725 0.000197 16 H 0.000003 0.000696 -0.000014 0.007059 0.000197 0.361729 17 H 0.000088 0.000453 -0.000013 -0.050072 0.005862 -0.049081 18 C -0.000003 0.000368 0.000172 -0.030108 -0.035102 0.371218 19 H -0.000001 0.000142 -0.000004 0.000898 0.001634 -0.037693 20 H 0.000000 -0.000024 -0.000001 0.001831 0.002201 -0.034298 21 C -0.000003 0.000171 0.000366 -0.024796 0.371251 -0.035082 22 H -0.000001 -0.000004 0.000142 0.003487 -0.037725 0.001624 23 H 0.000000 -0.000001 -0.000024 -0.005798 -0.034280 0.002211 13 14 15 16 17 18 1 C 0.002093 0.000109 -0.000073 -0.000074 0.000109 0.000003 2 C -0.027142 0.000047 -0.008921 0.000945 0.000247 -0.008677 3 C -0.014269 0.000247 0.000944 -0.008930 0.000048 -0.016337 4 H 0.000173 0.000002 0.000000 0.000000 0.000002 0.000003 5 H 0.001156 -0.000105 0.000008 -0.000045 0.000012 0.000179 6 H -0.000241 0.000012 -0.000045 0.000006 -0.000105 -0.002058 7 H -0.000027 0.000088 0.000003 0.000003 0.000088 -0.000003 8 O 0.001624 -0.000013 -0.000014 0.000696 0.000453 0.000368 9 O 0.002498 0.000454 0.000693 -0.000014 -0.000013 0.000172 10 C 0.513822 0.366951 -0.038389 0.007059 -0.050072 -0.030108 11 C -0.040448 -0.049076 0.361725 0.000197 0.005862 -0.035102 12 C 0.567546 0.005864 0.000197 0.361729 -0.049081 0.371218 13 C 4.863834 -0.050073 0.007059 -0.038391 0.366957 -0.024799 14 H -0.050073 0.612047 -0.007912 -0.000146 -0.007056 -0.000116 15 H 0.007059 -0.007912 0.610168 -0.000003 -0.000146 0.005215 16 H -0.038391 -0.000146 -0.000003 0.610148 -0.007910 -0.053188 17 H 0.366957 -0.007056 -0.000146 -0.007910 0.612046 0.005621 18 C -0.024799 -0.000116 0.005215 -0.053188 0.005621 5.075090 19 H 0.003492 0.000016 -0.000165 -0.001217 -0.000185 0.356924 20 H -0.005815 -0.000002 -0.000109 -0.000538 -0.000064 0.368644 21 C -0.030130 0.005622 -0.053196 0.005215 -0.000116 0.329143 22 H 0.000900 -0.000185 -0.001206 -0.000165 0.000016 -0.028740 23 H 0.001824 -0.000064 -0.000546 -0.000109 -0.000002 -0.035151 19 20 21 22 23 1 C -0.000011 0.000000 0.000003 -0.000011 0.000000 2 C 0.000463 0.000388 -0.016320 -0.005296 0.002106 3 C -0.005282 0.002106 -0.008677 0.000464 0.000389 4 H 0.000001 0.000000 0.000003 0.000001 0.000000 5 H -0.000509 0.000014 -0.002075 0.007922 -0.000275 6 H 0.007904 -0.000275 0.000176 -0.000512 0.000014 7 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 8 O 0.000142 -0.000024 0.000171 -0.000004 -0.000001 9 O -0.000004 -0.000001 0.000366 0.000142 -0.000024 10 C 0.000898 0.001831 -0.024796 0.003487 -0.005798 11 C 0.001634 0.002201 0.371251 -0.037725 -0.034280 12 C -0.037693 -0.034298 -0.035082 0.001624 0.002211 13 C 0.003492 -0.005815 -0.030130 0.000900 0.001824 14 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 15 H -0.000165 -0.000109 -0.053196 -0.001206 -0.000546 16 H -0.001217 -0.000538 0.005215 -0.000165 -0.000109 17 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 18 C 0.356924 0.368644 0.329143 -0.028740 -0.035151 19 H 0.625210 -0.043443 -0.028746 -0.011487 0.004707 20 H -0.043443 0.601469 -0.035159 0.004715 -0.010679 21 C -0.028746 -0.035159 5.075114 0.356894 0.368636 22 H -0.011487 0.004715 0.356894 0.625288 -0.043457 23 H 0.004707 -0.010679 0.368636 -0.043457 0.601478 Mulliken charges: 1 1 C 0.207961 2 C 0.078436 3 C 0.078428 4 H 0.126042 5 H 0.160084 6 H 0.160084 7 H 0.152565 8 O -0.478354 9 O -0.478373 10 C -0.101594 11 C -0.147899 12 C -0.147912 13 C -0.101642 14 H 0.123291 15 H 0.124713 16 H 0.124732 17 H 0.123289 18 C -0.278302 19 H 0.127352 20 H 0.149038 21 C -0.278295 22 H 0.127335 23 H 0.149019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486569 2 C 0.238520 3 C 0.238511 8 O -0.478354 9 O -0.478373 10 C 0.021697 11 C -0.023186 12 C -0.023179 13 C 0.021647 18 C -0.001911 21 C -0.001941 APT charges: 1 1 C 0.812930 2 C 0.311599 3 C 0.311631 4 H -0.128380 5 H 0.010284 6 H 0.010336 7 H -0.052807 8 O -0.647213 9 O -0.647162 10 C -0.068005 11 C 0.096375 12 C 0.096412 13 C -0.068154 14 H 0.007981 15 H -0.023367 16 H -0.023330 17 H 0.007976 18 C 0.094280 19 H -0.045905 20 H -0.051927 21 C 0.094281 22 H -0.045924 23 H -0.051911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631742 2 C 0.321883 3 C 0.321967 8 O -0.647213 9 O -0.647162 10 C -0.060024 11 C 0.073009 12 C 0.073082 13 C -0.060178 18 C -0.003552 21 C -0.003554 Electronic spatial extent (au): = 1485.2020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= 0.0003 Z= -1.0834 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5599 YY= -66.3035 ZZ= -62.1435 XY= -0.0002 XZ= 2.8266 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4424 YY= -2.3012 ZZ= 1.8588 XY= -0.0002 XZ= 2.8266 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7657 YYY= -0.0012 ZZZ= -0.9068 XYY= -4.0795 XXY= -0.0009 XXZ= 0.4515 XZZ= 11.0208 YZZ= -0.0011 YYZ= -2.8071 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9182 YYYY= -453.5248 ZZZZ= -374.8456 XXXY= -0.0024 XXXZ= 18.8571 YYYX= 0.0069 YYYZ= -0.0028 ZZZX= 10.3914 ZZZY= -0.0091 XXYY= -281.2281 XXZZ= -255.2381 YYZZ= -134.5049 XXYZ= 0.0087 YYXZ= 1.1884 ZZXY= -0.0015 N-N= 6.491379300294D+02 E-N=-2.463383335951D+03 KE= 4.958691702331D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026244 2 O -19.168151 29.026375 3 O -10.286028 15.888300 4 O -10.237382 15.880865 5 O -10.236775 15.892188 6 O -10.185785 15.881679 7 O -10.185615 15.887773 8 O -10.184998 15.891131 9 O -10.184981 15.885278 10 O -10.169177 15.876565 11 O -10.168688 15.886138 12 O -1.102106 2.290504 13 O -1.006409 2.783791 14 O -0.830583 1.393771 15 O -0.761114 1.732919 16 O -0.735992 1.473514 17 O -0.729959 1.511905 18 O -0.641462 1.871432 19 O -0.607867 1.698240 20 O -0.606737 1.503666 21 O -0.585294 1.405903 22 O -0.528815 1.344145 23 O -0.500657 1.235492 24 O -0.494693 0.988618 25 O -0.470846 1.372427 26 O -0.453108 1.130005 27 O -0.451438 1.557971 28 O -0.439868 1.455787 29 O -0.408475 1.373778 30 O -0.397519 1.222840 31 O -0.388488 1.335680 32 O -0.379548 1.737422 33 O -0.362664 1.575689 34 O -0.351200 2.032743 35 O -0.345837 1.372212 36 O -0.328541 2.080527 37 O -0.322526 1.473586 38 O -0.317250 1.376129 39 O -0.274663 1.485439 40 O -0.196481 1.364406 41 O -0.190490 1.731507 42 V -0.004621 1.485944 43 V 0.015440 1.609565 44 V 0.080997 0.915239 45 V 0.109299 1.687725 46 V 0.112669 1.183862 47 V 0.119637 0.934047 48 V 0.130578 1.027740 49 V 0.133837 1.168797 50 V 0.145633 1.769795 51 V 0.154505 1.476243 52 V 0.169643 1.340260 53 V 0.171664 1.165525 54 V 0.175183 1.481136 55 V 0.180027 1.674308 56 V 0.197239 1.279874 57 V 0.202993 1.210182 58 V 0.212484 2.247224 59 V 0.242895 1.377429 60 V 0.243188 1.426260 61 V 0.247895 1.298354 62 V 0.305770 1.659862 63 V 0.317429 1.461564 64 V 0.328691 1.784183 65 V 0.375841 2.420578 66 V 0.435521 1.974814 67 V 0.470773 1.835971 68 V 0.482680 1.849658 69 V 0.487319 1.724155 70 V 0.505719 1.943149 71 V 0.530403 2.091825 72 V 0.534069 2.106196 73 V 0.546811 2.682703 74 V 0.570179 2.010608 75 V 0.573647 2.105162 76 V 0.582499 1.893193 77 V 0.582921 2.332867 78 V 0.605973 2.037425 79 V 0.626443 1.941512 80 V 0.646688 2.544738 81 V 0.651718 2.585737 82 V 0.680276 2.396455 83 V 0.691796 2.207629 84 V 0.725476 2.419950 85 V 0.738152 2.502932 86 V 0.747154 2.102377 87 V 0.763051 2.595201 88 V 0.804865 2.690006 89 V 0.813050 2.493397 90 V 0.824717 2.635905 91 V 0.835676 2.550274 92 V 0.847786 2.543638 93 V 0.849117 2.717409 94 V 0.859070 2.467833 95 V 0.866603 2.758904 96 V 0.882257 2.476985 97 V 0.888051 2.763381 98 V 0.891085 2.716571 99 V 0.897239 2.420983 100 V 0.904016 2.640580 101 V 0.919506 2.645778 102 V 0.950528 2.581745 103 V 0.962278 2.723086 104 V 0.973358 2.502901 105 V 0.985635 2.701096 106 V 1.011390 2.627472 107 V 1.053403 2.444255 108 V 1.076030 2.863664 109 V 1.120483 2.669840 110 V 1.129634 2.449175 111 V 1.140311 2.491445 112 V 1.148055 2.912685 113 V 1.199607 2.731373 114 V 1.202983 2.410456 115 V 1.251503 2.442994 116 V 1.289932 2.612013 117 V 1.314377 3.090107 118 V 1.329275 2.513595 119 V 1.399956 2.550963 120 V 1.415047 2.593836 121 V 1.441412 2.613696 122 V 1.462972 2.614732 123 V 1.486742 2.665462 124 V 1.533146 2.751263 125 V 1.563705 2.815698 126 V 1.584209 2.784722 127 V 1.629018 2.826504 128 V 1.643961 2.794581 129 V 1.679965 2.875363 130 V 1.732401 2.883708 131 V 1.746870 2.873395 132 V 1.759816 3.108665 133 V 1.792094 3.008196 134 V 1.857989 3.081156 135 V 1.870929 3.167552 136 V 1.893771 3.375275 137 V 1.898642 3.266223 138 V 1.944161 3.272899 139 V 1.961284 3.454083 140 V 1.963127 3.439393 141 V 1.988863 3.731678 142 V 2.013071 3.677913 143 V 2.015443 3.675884 144 V 2.023238 3.500373 145 V 2.059166 3.569042 146 V 2.077794 3.498321 147 V 2.098789 3.469791 148 V 2.113574 3.535381 149 V 2.181336 3.674246 150 V 2.183842 3.631830 151 V 2.237795 3.551426 152 V 2.261871 3.625947 153 V 2.278076 3.580471 154 V 2.279563 3.533883 155 V 2.316239 3.724280 156 V 2.318612 3.591543 157 V 2.372362 3.754068 158 V 2.414578 3.847195 159 V 2.448602 3.809283 160 V 2.459871 3.795015 161 V 2.464089 3.874521 162 V 2.482321 3.840218 163 V 2.510854 4.035300 164 V 2.550503 3.953283 165 V 2.590759 4.382966 166 V 2.633663 4.414776 167 V 2.648706 4.252923 168 V 2.674130 4.230528 169 V 2.691912 4.389574 170 V 2.701485 4.314926 171 V 2.754708 4.306670 172 V 2.767697 4.287828 173 V 2.803414 4.638369 174 V 2.888637 4.501875 175 V 2.896666 4.659933 176 V 2.943391 4.756897 177 V 3.132732 4.935549 178 V 3.137586 4.878570 179 V 4.011978 10.924017 180 V 4.124225 10.774006 181 V 4.127722 10.127542 182 V 4.223140 10.318058 183 V 4.288319 10.231722 184 V 4.360750 10.435512 185 V 4.379872 10.329311 186 V 4.448619 10.394573 187 V 4.509005 10.502757 188 V 4.603239 10.567450 189 V 4.870908 11.529464 Total kinetic energy from orbitals= 4.958691702331D+02 Exact polarizability: 113.356 0.005 96.188 -1.768 0.002 95.222 Approx polarizability: 162.478 0.016 176.006 -16.891 0.006 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8760 -6.3404 -4.5706 -4.3851 -0.0013 -0.0009 Low frequencies --- -0.0008 65.8725 110.7862 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1897081 6.7602749 5.4827897 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.8760 65.8617 110.7854 Red. masses -- 7.0577 3.4203 2.2852 Frc consts -- 1.1282 0.0087 0.0165 IR Inten -- 0.5124 0.3403 1.2956 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 2 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 5 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 8 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 10 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 11 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 12 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 13 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 14 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.03 15 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 16 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 17 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 18 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 19 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 20 1 -0.06 -0.02 -0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 21 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 22 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 23 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8586 162.6283 167.4129 Red. masses -- 4.4026 2.6030 4.6686 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0362 1.0756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 2 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 5 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 6 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 7 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 8 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 9 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 10 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 11 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 12 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 13 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 14 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 15 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 16 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 17 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 18 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 19 1 0.22 -0.16 -0.11 -0.41 0.13 0.09 -0.18 0.00 0.01 20 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 21 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 22 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.19 0.00 0.01 23 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5686 264.5534 391.1158 Red. masses -- 4.1728 4.1078 3.2717 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0753 0.7804 3.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.10 0.00 0.17 3 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 4 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 5 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 6 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 7 1 0.00 -0.12 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 8 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 9 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 10 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 11 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 12 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 13 6 0.04 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 14 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 15 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 16 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 17 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 18 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 20 1 -0.02 -0.21 0.29 -0.18 0.01 0.28 -0.05 0.02 -0.30 21 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 22 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5063 549.2861 582.5625 Red. masses -- 3.2835 5.4812 3.8359 Frc consts -- 0.5383 0.9744 0.7670 IR Inten -- 3.0240 0.0084 1.1367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 3 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 4 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 5 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 6 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 7 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 8 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 9 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 10 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 11 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 12 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 13 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 14 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 15 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 16 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 17 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 18 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 19 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 20 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 21 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 22 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 23 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 13 14 15 A A A Frequencies -- 597.3753 700.9891 744.6445 Red. masses -- 5.4915 1.1695 6.5848 Frc consts -- 1.1546 0.3386 2.1512 IR Inten -- 2.4071 19.8420 1.5259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 2 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 3 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 0.11 0.03 0.07 4 1 0.00 0.00 -0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 5 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 -0.01 0.27 -0.12 6 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 -0.01 -0.27 -0.12 7 1 0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 8 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 9 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 10 6 0.08 0.03 0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 11 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 12 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 13 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 14 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 15 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 16 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 17 1 0.04 0.22 0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 18 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 19 1 0.09 0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 20 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 21 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 22 1 0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.02 0.06 16 17 18 A A A Frequencies -- 781.1967 817.5757 818.3440 Red. masses -- 1.1467 1.6000 1.5558 Frc consts -- 0.4123 0.6301 0.6139 IR Inten -- 15.4459 1.1169 26.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 3 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 4 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 5 1 0.38 0.18 -0.33 0.00 0.02 0.04 0.40 0.20 -0.48 6 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 -0.40 0.20 0.48 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 8 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 9 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 10 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 11 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 12 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 13 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 14 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 15 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.03 0.00 0.02 16 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.03 0.00 -0.02 17 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 18 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 19 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 20 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 21 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 22 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 23 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.10 19 20 21 A A A Frequencies -- 837.5937 849.3894 866.8619 Red. masses -- 1.9910 1.6200 3.8503 Frc consts -- 0.8230 0.6886 1.7047 IR Inten -- 0.6365 1.7950 11.9616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 3 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 4 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 6 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 10 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 11 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 12 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 13 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 14 1 0.09 0.02 0.05 -0.26 0.01 0.18 -0.14 -0.01 0.05 15 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 16 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 17 1 0.09 -0.02 0.04 -0.26 -0.01 0.19 0.14 -0.01 -0.05 18 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 19 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 20 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 21 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 22 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 23 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8658 961.4436 961.7306 Red. masses -- 2.1422 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1795 0.7945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 3 6 -0.02 0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 4 1 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 5 1 -0.05 -0.03 0.06 -0.09 -0.16 0.12 0.03 0.01 0.01 6 1 0.05 -0.03 -0.06 -0.09 0.16 0.12 -0.03 0.00 -0.01 7 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 10 6 0.02 0.04 0.05 -0.06 0.02 0.01 -0.12 0.04 -0.03 11 6 0.08 -0.13 0.03 0.08 0.00 -0.01 0.01 -0.10 0.00 12 6 -0.08 -0.13 -0.03 0.08 0.00 -0.01 -0.02 -0.10 0.00 13 6 -0.02 0.04 -0.05 -0.05 -0.02 0.01 0.12 0.04 0.03 14 1 -0.10 0.23 0.24 0.31 0.09 -0.14 0.53 0.12 -0.32 15 1 0.26 -0.11 0.08 -0.40 -0.08 0.35 -0.04 -0.11 0.11 16 1 -0.26 -0.11 -0.08 -0.40 0.08 0.35 0.05 -0.11 -0.11 17 1 0.10 0.23 -0.24 0.31 -0.09 -0.14 -0.53 0.12 0.32 18 6 0.10 0.04 0.11 -0.02 0.04 -0.01 -0.07 0.04 -0.01 19 1 0.21 0.25 0.21 0.01 -0.03 -0.03 0.09 0.06 0.03 20 1 0.16 0.21 0.12 0.02 0.15 -0.01 -0.08 0.07 -0.11 21 6 -0.10 0.04 -0.11 -0.02 -0.04 -0.01 0.07 0.04 0.01 22 1 -0.21 0.25 -0.21 0.01 0.03 -0.03 -0.09 0.06 -0.03 23 1 -0.16 0.21 -0.12 0.02 -0.15 -0.01 0.08 0.07 0.11 25 26 27 A A A Frequencies -- 972.0892 1008.1286 1016.8477 Red. masses -- 3.5434 1.7772 5.8237 Frc consts -- 1.9728 1.0642 3.5478 IR Inten -- 62.0031 6.3572 2.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 2 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 3 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 4 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 5 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 6 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 7 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 8 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 9 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 10 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 11 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 12 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 13 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 14 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 15 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 16 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.11 -0.05 0.04 17 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 18 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 19 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 20 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 21 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 22 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 23 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9396 1051.8541 1072.3605 Red. masses -- 2.8535 2.0158 1.8901 Frc consts -- 1.7661 1.3140 1.2806 IR Inten -- 4.6149 5.3965 82.5632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 2 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 3 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 4 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.12 5 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 6 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 7 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 8 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 9 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 10 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 11 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 12 6 -0.04 -0.13 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 13 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 14 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 15 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 16 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 17 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 18 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 19 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 20 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 21 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 22 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 23 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 31 32 33 A A A Frequencies -- 1080.2319 1111.3658 1163.9440 Red. masses -- 3.0202 1.7462 1.5055 Frc consts -- 2.0765 1.2708 1.2017 IR Inten -- 1.4109 4.7927 9.3963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 4 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 5 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 6 1 -0.60 0.07 0.08 0.05 0.08 0.02 -0.07 -0.13 -0.07 7 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 8 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 9 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 10 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 12 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 14 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 15 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 16 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 17 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 18 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 19 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 20 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 21 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 22 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6574 1191.3235 1198.8880 Red. masses -- 1.1782 1.1627 1.9803 Frc consts -- 0.9791 0.9723 1.6770 IR Inten -- 65.0051 0.0079 236.1279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 3 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 4 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 5 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 6 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 7 1 -0.11 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 10 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 12 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 13 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 14 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 15 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 16 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 17 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 18 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 20 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 21 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.4849 1233.9256 1290.5919 Red. masses -- 1.0768 1.1030 1.0922 Frc consts -- 0.9327 0.9895 1.0718 IR Inten -- 0.3198 4.8037 3.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 5 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 6 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.07 0.04 7 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 9 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.03 0.01 0.01 16 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 17 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.43 0.14 20 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 21 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.01 0.03 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0099 1324.0130 1370.2892 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4645 IR Inten -- 0.5262 9.8668 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.36 -0.46 0.22 0.14 -0.07 0.02 0.01 0.00 0.00 6 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 -0.01 0.00 0.00 7 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 11 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 12 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 13 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 14 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 15 1 0.00 0.00 0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 16 1 0.00 0.00 -0.01 0.06 0.02 0.03 0.16 0.01 0.28 17 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 18 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 19 1 0.01 0.07 0.02 0.23 0.42 0.23 0.18 0.35 0.17 20 1 -0.02 -0.06 -0.03 0.13 0.27 0.14 0.13 0.29 0.13 21 6 0.00 0.00 0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 22 1 0.00 0.07 -0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 23 1 0.02 -0.07 0.03 0.13 -0.27 0.13 -0.13 0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1373 1459.6696 1461.2852 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5778 IR Inten -- 2.7881 5.4407 58.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 2 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 4 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 5 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 6 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 7 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 8 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 9 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 10 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 11 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 12 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 13 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 14 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 15 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 16 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 17 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 18 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 19 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 20 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 21 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 22 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5594 1518.1619 1539.0104 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7072 0.8047 9.8900 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 0.01 0.00 0.01 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 5 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 6 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 7 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 11 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 12 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 13 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 14 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 15 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 16 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 17 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 20 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 21 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9868 1573.5160 1613.1473 Red. masses -- 2.7135 1.2305 3.8026 Frc consts -- 3.9357 1.7951 5.8301 IR Inten -- 18.6164 1.2599 1.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 4 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 5 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 6 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 7 1 0.38 0.00 -0.12 0.67 0.00 -0.19 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 11 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 12 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 13 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 14 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 15 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 16 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 17 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 18 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 19 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 21 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 22 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 23 1 0.06 0.04 0.27 -0.01 0.00 -0.06 0.03 0.05 0.13 52 53 54 A A A Frequencies -- 2966.8013 3016.4995 3032.3243 Red. masses -- 1.0723 1.0614 1.0606 Frc consts -- 5.5611 5.6902 5.7456 IR Inten -- 203.7115 36.2144 76.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 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 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.14 -0.39 20 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.51 0.17 0.15 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.03 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.11 -0.16 -0.45 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.47 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4193 3058.2826 3111.3169 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9803 6.0807 6.2498 IR Inten -- 3.9235 54.7773 40.9917 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 -0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 -0.11 -0.21 0.56 0.10 0.19 -0.49 0.00 0.00 0.00 20 1 -0.33 0.12 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 21 6 -0.04 0.00 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 22 1 0.10 -0.20 -0.52 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.39 0.14 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3547 3163.3352 3182.7910 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9810 2.4104 29.7108 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 11 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 12 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 13 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 14 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 15 1 -0.09 0.63 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 16 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 17 1 -0.13 -0.16 -0.24 0.09 0.11 0.16 -0.26 -0.31 -0.49 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6212 3240.2775 3259.6590 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7382 6.9029 IR Inten -- 25.2857 0.3574 8.2203 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 6 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 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 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.929551806.516521945.99787 X 0.99964 -0.00001 0.02685 Y 0.00001 1.00000 0.00002 Z -0.02685 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95333 0.99902 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507882.1 (Joules/Mol) 121.38673 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.40 189.71 233.99 240.87 (Kelvin) 334.61 380.63 562.73 758.96 790.30 838.18 859.49 1008.57 1071.38 1123.97 1176.31 1177.41 1205.11 1222.08 1247.22 1332.11 1383.30 1383.71 1398.62 1450.47 1463.02 1474.66 1513.38 1542.89 1554.21 1599.01 1674.65 1708.77 1714.05 1724.93 1744.49 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.14 2102.46 2134.51 2184.29 2214.29 2257.42 2263.94 2320.96 4268.56 4340.06 4362.83 4364.41 4400.18 4476.49 4547.04 4551.33 4579.32 4602.10 4662.03 4689.92 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158433 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.710 25.110 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.941 3.255 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.883 2.464 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133737D-72 -72.873749 -167.798009 Total V=0 0.126833D+17 16.103233 37.079065 Vib (Bot) 0.281199D-86 -86.550987 -199.291011 Vib (Bot) 1 0.313316D+01 0.495983 1.142042 Vib (Bot) 2 0.184842D+01 0.266800 0.614329 Vib (Bot) 3 0.154537D+01 0.189031 0.435261 Vib (Bot) 4 0.124210D+01 0.094157 0.216806 Vib (Bot) 5 0.120478D+01 0.080906 0.186293 Vib (Bot) 6 0.845927D+00 -0.072667 -0.167322 Vib (Bot) 7 0.732531D+00 -0.135174 -0.311249 Vib (Bot) 8 0.458656D+00 -0.338513 -0.779454 Vib (Bot) 9 0.303883D+00 -0.517294 -1.191113 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260901D+00 -0.583525 -1.343616 Vib (Bot) 12 0.250634D+00 -0.600960 -1.383761 Vib (V=0) 0.266683D+03 2.425996 5.586062 Vib (V=0) 1 0.367281D+01 0.564998 1.300956 Vib (V=0) 2 0.241485D+01 0.382890 0.881636 Vib (V=0) 3 0.212424D+01 0.327204 0.753414 Vib (V=0) 4 0.183896D+01 0.264573 0.609201 Vib (V=0) 5 0.180441D+01 0.256335 0.590233 Vib (V=0) 6 0.148265D+01 0.171037 0.393828 Vib (V=0) 7 0.138691D+01 0.142047 0.327075 Vib (V=0) 8 0.117850D+01 0.071330 0.164244 Vib (V=0) 9 0.108510D+01 0.035471 0.081674 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106398D+01 0.026932 0.062013 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645146D+06 5.809658 13.377232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008308 -0.000031038 -0.000013324 2 6 0.000010937 -0.000000442 -0.000007793 3 6 0.000020292 -0.000003529 0.000008578 4 1 0.000002282 -0.000005209 0.000003035 5 1 -0.000004908 -0.000001201 0.000003209 6 1 0.000006920 -0.000002714 -0.000003690 7 1 -0.000000783 0.000003050 0.000000673 8 8 -0.000030084 0.000021743 0.000009800 9 8 0.000003103 0.000019286 0.000005961 10 6 0.000004740 0.000001524 -0.000003137 11 6 -0.000004370 -0.000002110 0.000005912 12 6 0.000001607 -0.000000436 -0.000001391 13 6 -0.000000271 -0.000000721 -0.000000360 14 1 -0.000001236 -0.000000065 0.000000154 15 1 0.000002031 -0.000000014 -0.000000950 16 1 -0.000003955 0.000000661 0.000003228 17 1 -0.000000618 -0.000000765 -0.000000414 18 6 -0.000001361 -0.000000222 -0.000001012 19 1 0.000002498 -0.000001034 -0.000001303 20 1 0.000000159 0.000000771 -0.000003089 21 6 0.000001016 0.000002102 -0.000002154 22 1 -0.000000143 -0.000000288 -0.000001327 23 1 0.000000453 0.000000653 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031038 RMS 0.000007712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021798 RMS 0.000003528 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00206 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08444 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11632 0.11815 Eigenvalues --- 0.11895 0.13268 0.14273 0.18200 0.19474 Eigenvalues --- 0.24538 0.25586 0.26775 0.27963 0.28375 Eigenvalues --- 0.31355 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33663 0.34737 0.35392 0.35397 Eigenvalues --- 0.35803 0.35974 0.37098 0.37100 0.40585 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56947 -0.56944 0.17311 -0.17301 -0.15254 D29 D63 D42 D53 D70 1 0.15247 0.12040 -0.12038 0.11463 -0.11462 Angle between quadratic step and forces= 78.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050458 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 R2 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R3 2.68433 0.00002 0.00000 0.00006 0.00006 2.68440 R4 2.68452 -0.00002 0.00000 -0.00012 -0.00012 2.68440 R5 2.61422 0.00000 0.00000 0.00003 0.00003 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63208 -0.00001 0.00000 0.00004 0.00004 2.63212 R8 4.34860 0.00000 0.00000 -0.00028 -0.00028 4.34832 R9 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R10 2.63215 -0.00002 0.00000 -0.00002 -0.00002 2.63212 R11 4.34829 0.00000 0.00000 0.00004 0.00004 4.34833 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R17 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 A2 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A3 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A4 1.91228 -0.00001 0.00000 -0.00008 -0.00008 1.91220 A5 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A6 1.87264 0.00001 0.00000 -0.00004 -0.00004 1.87260 A7 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A9 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A10 2.03258 0.00000 0.00000 0.00006 0.00006 2.03264 A11 1.54590 0.00000 0.00000 0.00015 0.00015 1.54605 A12 1.78514 -0.00001 0.00000 -0.00030 -0.00030 1.78483 A13 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A14 1.90158 0.00001 0.00000 -0.00003 -0.00003 1.90156 A15 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A16 2.03255 0.00000 0.00000 0.00009 0.00009 2.03264 A17 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A18 1.78487 -0.00001 0.00000 -0.00004 -0.00004 1.78483 A19 1.84738 -0.00001 0.00000 -0.00017 -0.00017 1.84721 A20 1.84733 0.00000 0.00000 -0.00011 -0.00011 1.84721 A21 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A22 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A23 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A24 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A25 1.73636 0.00000 0.00000 -0.00010 -0.00010 1.73626 A26 1.64375 0.00000 0.00000 0.00019 0.00019 1.64394 A27 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A28 2.10616 0.00000 0.00000 -0.00009 -0.00009 2.10607 A29 2.02365 0.00000 0.00000 0.00004 0.00004 2.02368 A30 1.69865 0.00000 0.00000 -0.00016 -0.00016 1.69849 A31 1.73608 0.00000 0.00000 0.00018 0.00018 1.73626 A32 1.64403 0.00000 0.00000 -0.00009 -0.00009 1.64393 A33 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A34 2.10595 0.00000 0.00000 0.00012 0.00012 2.10607 A35 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02368 A36 2.06891 0.00000 0.00000 0.00002 0.00002 2.06894 A37 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A38 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A39 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92274 A40 1.88591 0.00000 0.00000 0.00007 0.00007 1.88597 A41 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A43 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A45 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A46 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A47 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A48 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A49 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A50 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 D1 1.78438 0.00000 0.00000 -0.00115 -0.00115 1.78324 D2 -2.37491 0.00000 0.00000 -0.00113 -0.00113 -2.37604 D3 -0.30031 0.00000 0.00000 -0.00114 -0.00114 -0.30145 D4 -1.78417 0.00000 0.00000 0.00093 0.00093 -1.78324 D5 2.37518 0.00000 0.00000 0.00086 0.00086 2.37604 D6 0.30049 0.00000 0.00000 0.00095 0.00095 0.30145 D7 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D8 -2.59198 -0.00001 0.00000 -0.00042 -0.00042 -2.59240 D9 1.77320 0.00000 0.00000 -0.00035 -0.00035 1.77285 D10 2.59264 0.00000 0.00000 -0.00024 -0.00024 2.59240 D11 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D12 -1.91769 0.00000 0.00000 -0.00025 -0.00025 -1.91794 D13 -1.77227 0.00000 0.00000 -0.00058 -0.00058 -1.77285 D14 1.91860 -0.00001 0.00000 -0.00066 -0.00066 1.91794 D15 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D16 -0.18677 0.00000 0.00000 -0.00040 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0.00000210,0.00000215,0.00000014,0.00000029,0.00000133,-0.00000045,-0. 00000065,0.00000060|||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 8 minutes 49.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:28:50 2017.