Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. 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\at3815optB3LYPexoMO.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.03334 0.6925 -0.7116 C 1.16011 1.36499 0.09732 C 1.12135 -1.36548 0.13411 C 2.01564 -0.73987 -0.69116 H 2.6068 1.19733 -1.48285 H 0.99782 2.4376 -0.01202 H 0.93787 -2.43819 0.06107 H 2.5766 -1.28122 -1.44629 C 0.69017 -0.74568 1.43757 H 1.38421 -1.10939 2.2251 H -0.31227 -1.12223 1.72557 C 0.70284 0.79426 1.41325 H 1.39155 1.17149 2.19898 H -0.29742 1.19578 1.67469 C -2.38466 0.01524 0.346 C -0.64682 0.67205 -1.01614 C -0.6498 -0.70362 -0.99059 H -3.41667 0.01409 -0.02957 H -0.29396 1.41278 -1.70451 H -0.32069 -1.46741 -1.66664 H -2.27103 0.03417 1.43717 O -1.70789 -1.16165 -0.17299 O -1.6966 1.16775 -0.21366 Add virtual bond connecting atoms C16 and C2 Dist= 4.22D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and C3 Dist= 4.36D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4326 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5055 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2327 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.3159 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3683 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5063 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.3092 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,20) 2.3476 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.1089 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.5402 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1109 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1091 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4534 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4543 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3759 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.071 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4113 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0718 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4134 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3897 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9387 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.7899 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3083 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.6483 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 93.9668 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 87.1821 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 114.5437 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 97.7496 calculate D2E/DX2 analytically ! ! A10 A(6,2,19) 78.9432 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 94.154 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 119.8139 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 121.2797 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 121.39 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 94.6048 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 87.5923 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 114.4853 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 97.2505 calculate D2E/DX2 analytically ! ! A19 A(9,3,17) 95.0567 calculate D2E/DX2 analytically ! ! A20 A(9,3,20) 120.943 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.2826 calculate D2E/DX2 analytically ! ! A22 A(1,4,8) 118.8408 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 121.9646 calculate D2E/DX2 analytically ! ! A24 A(3,9,10) 107.4498 calculate D2E/DX2 analytically ! ! A25 A(3,9,11) 110.1073 calculate D2E/DX2 analytically ! ! A26 A(3,9,12) 113.2895 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 105.6333 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 109.4754 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 110.5521 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 113.2874 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 107.5301 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 110.0431 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 109.4793 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 110.5379 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 105.633 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 115.9397 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.3369 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.2907 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.714 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.6653 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.4981 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 107.626 calculate D2E/DX2 analytically ! ! A43 A(2,16,23) 102.0883 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 134.7612 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 109.8162 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 111.5685 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 107.9711 calculate D2E/DX2 analytically ! ! A48 A(3,17,22) 102.0907 calculate D2E/DX2 analytically ! ! A49 A(16,17,20) 134.4374 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 109.6553 calculate D2E/DX2 analytically ! ! A51 A(20,17,22) 111.3339 calculate D2E/DX2 analytically ! ! A52 A(7,20,17) 89.7194 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 107.0214 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 107.0022 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -168.3346 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 30.5809 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -66.7754 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,19) -93.0891 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.7819 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -160.3026 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) 102.3411 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,19) 76.0274 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.2381 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 169.5287 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.2274 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 0.0633 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -28.8851 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 92.2247 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -153.1895 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,9) 168.8418 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -70.0484 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 44.5374 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,9) 68.3675 calculate D2E/DX2 analytically ! ! D20 D(16,2,12,13) -170.5227 calculate D2E/DX2 analytically ! ! D21 D(16,2,12,14) -55.9369 calculate D2E/DX2 analytically ! ! D22 D(19,2,12,9) 77.7716 calculate D2E/DX2 analytically ! ! D23 D(19,2,12,13) -161.1186 calculate D2E/DX2 analytically ! ! D24 D(19,2,12,14) -46.5328 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,17) 58.245 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,23) 173.8278 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,17) -179.4023 calculate D2E/DX2 analytically ! ! D28 D(6,2,16,23) -63.8195 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) -63.9218 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,23) 51.6609 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 168.8476 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -0.0905 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -31.3041 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 159.7578 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,1) 67.4812 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,8) -101.4569 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,1) 93.9511 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) -74.987 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,10) -90.8969 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,11) 154.5277 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,12) 30.1537 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,10) 70.2268 calculate D2E/DX2 analytically ! ! D43 D(7,3,9,11) -44.3486 calculate D2E/DX2 analytically ! ! D44 D(7,3,9,12) -168.7226 calculate D2E/DX2 analytically ! ! D45 D(17,3,9,10) 170.5686 calculate D2E/DX2 analytically ! ! D46 D(17,3,9,11) 55.9932 calculate D2E/DX2 analytically ! ! D47 D(17,3,9,12) -68.3809 calculate D2E/DX2 analytically ! ! D48 D(20,3,9,10) 161.1391 calculate D2E/DX2 analytically ! ! D49 D(20,3,9,11) 46.5637 calculate D2E/DX2 analytically ! ! D50 D(20,3,9,12) -77.8103 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,16) -58.562 calculate D2E/DX2 analytically ! ! D52 D(4,3,17,22) -174.1004 calculate D2E/DX2 analytically ! ! D53 D(7,3,17,16) 179.0709 calculate D2E/DX2 analytically ! ! D54 D(7,3,17,22) 63.5324 calculate D2E/DX2 analytically ! ! D55 D(9,3,17,16) 63.5595 calculate D2E/DX2 analytically ! ! D56 D(9,3,17,22) -51.9789 calculate D2E/DX2 analytically ! ! D57 D(17,7,20,3) 44.0362 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,2) -0.7237 calculate D2E/DX2 analytically ! ! D59 D(3,9,12,13) -120.7284 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,14) 123.3112 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,2) 119.1776 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) -0.8271 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) -116.7875 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,2) -124.8556 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) 115.1396 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) -0.8208 calculate D2E/DX2 analytically ! ! D67 D(18,15,22,17) 117.1297 calculate D2E/DX2 analytically ! ! D68 D(21,15,22,17) -116.0848 calculate D2E/DX2 analytically ! ! D69 D(23,15,22,17) 0.8352 calculate D2E/DX2 analytically ! ! D70 D(18,15,23,16) -117.014 calculate D2E/DX2 analytically ! ! D71 D(21,15,23,16) 116.2638 calculate D2E/DX2 analytically ! ! D72 D(22,15,23,16) -0.6885 calculate D2E/DX2 analytically ! ! D73 D(2,16,17,3) 0.1526 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,20) -96.3469 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,22) 110.6203 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,3) 94.5993 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,20) -1.9001 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,22) -154.9329 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,3) -110.2156 calculate D2E/DX2 analytically ! ! D80 D(23,16,17,20) 153.285 calculate D2E/DX2 analytically ! ! D81 D(23,16,17,22) 0.2521 calculate D2E/DX2 analytically ! ! D82 D(2,16,23,15) -113.6902 calculate D2E/DX2 analytically ! ! D83 D(17,16,23,15) 0.2845 calculate D2E/DX2 analytically ! ! D84 D(19,16,23,15) 161.5952 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,7) 126.9673 calculate D2E/DX2 analytically ! ! D86 D(22,17,20,7) -80.3213 calculate D2E/DX2 analytically ! ! D87 D(3,17,22,15) 113.6198 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) -0.6837 calculate D2E/DX2 analytically ! ! D89 D(20,17,22,15) -160.3424 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 2.033340 0.692504 -0.711602 2 6 0 1.160113 1.364994 0.097318 3 6 0 1.121353 -1.365480 0.134112 4 6 0 2.015638 -0.739872 -0.691159 5 1 0 2.606803 1.197326 -1.482846 6 1 0 0.997817 2.437603 -0.012018 7 1 0 0.937871 -2.438193 0.061066 8 1 0 2.576601 -1.281217 -1.446288 9 6 0 0.690172 -0.745676 1.437573 10 1 0 1.384210 -1.109393 2.225099 11 1 0 -0.312265 -1.122225 1.725566 12 6 0 0.702839 0.794257 1.413250 13 1 0 1.391548 1.171494 2.198979 14 1 0 -0.297423 1.195777 1.674686 15 6 0 -2.384663 0.015244 0.345995 16 6 0 -0.646816 0.672054 -1.016139 17 6 0 -0.649802 -0.703623 -0.990591 18 1 0 -3.416665 0.014087 -0.029565 19 1 0 -0.293964 1.412782 -1.704506 20 1 0 -0.320692 -1.467411 -1.666635 21 1 0 -2.271025 0.034169 1.437167 22 8 0 -1.707886 -1.161650 -0.172992 23 8 0 -1.696597 1.167750 -0.213664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367158 0.000000 3 C 2.404631 2.730997 0.000000 4 C 1.432631 2.405011 1.368285 0.000000 5 H 1.085598 2.148940 3.374773 2.174622 0.000000 6 H 2.146415 1.090314 3.807894 3.404929 2.508079 7 H 3.405632 3.809847 1.090740 2.147491 4.287890 8 H 2.174965 3.375143 2.150003 1.085336 2.478997 9 C 2.914003 2.544024 1.506348 2.507667 3.997196 10 H 3.506054 3.271126 2.122946 3.006627 4.534814 11 H 3.838605 3.317431 2.155727 3.377260 4.918860 12 C 2.509100 1.505496 2.544762 2.916424 3.489257 13 H 3.018743 2.123201 3.282212 3.520754 3.877286 14 H 3.373442 2.154329 3.308524 3.833303 4.290051 15 C 4.593032 3.801197 3.774048 4.583507 5.445797 16 C 2.697480 2.232699 2.932754 3.031140 3.328628 17 C 3.037475 2.956098 2.200000 2.682451 3.802815 18 H 5.534255 4.773672 4.745904 5.524136 6.308268 19 H 2.630780 2.315857 3.619721 3.315879 2.917191 20 H 3.334485 3.650593 2.309237 2.634256 3.962932 21 H 4.855736 3.916503 3.894252 4.848133 5.802811 22 O 4.210078 3.831764 2.853148 3.782992 5.088912 23 O 3.792919 2.880348 3.805134 4.200918 4.486753 6 7 8 9 10 6 H 0.000000 7 H 4.876712 0.000000 8 H 4.287110 2.509212 0.000000 9 C 3.511300 2.195618 3.487416 0.000000 10 H 4.211315 2.578365 3.863988 1.110935 0.000000 11 H 4.172276 2.462757 4.293190 1.108877 1.768538 12 C 2.195219 3.511748 3.999442 1.540177 2.178818 13 H 2.578093 4.219755 4.550617 2.178809 2.281048 14 H 2.462671 4.163587 4.912839 2.191074 2.905968 15 C 4.175783 4.140021 5.432056 3.350396 4.358927 16 C 2.613473 3.653114 3.793509 3.133400 4.219508 17 C 3.679613 2.575931 3.309222 2.773676 3.826554 18 H 5.036009 4.998387 6.293183 4.426719 5.421634 19 H 2.362937 4.411878 3.945181 3.937020 4.961797 20 H 4.441324 2.347626 2.911619 3.343479 4.263855 21 H 4.308359 4.278229 5.791721 3.062164 3.910155 22 O 4.505703 2.946926 4.471287 2.918499 3.913391 23 O 2.985474 4.474229 5.077108 3.476269 4.541400 11 12 13 14 15 11 H 0.000000 12 C 2.191091 0.000000 13 H 2.896247 1.110855 0.000000 14 H 2.318608 1.109095 1.768642 0.000000 15 C 2.737131 3.358357 4.362366 2.741468 0.000000 16 C 3.293677 2.781804 3.839447 2.763494 2.303675 17 C 2.768875 3.138747 4.225699 3.291746 2.304989 18 H 3.742858 4.434038 5.424473 3.745735 1.098214 19 H 4.265207 3.331155 4.258681 3.386154 3.244794 20 H 3.409729 3.955812 4.983830 4.272884 3.241747 21 H 2.292850 3.069556 3.910026 2.302358 1.097237 22 O 2.356658 3.486163 4.547120 3.310707 1.453428 23 O 3.304690 2.922950 3.918865 2.350391 1.454278 16 17 18 19 20 16 C 0.000000 17 C 1.375917 0.000000 18 H 3.013024 3.015661 0.000000 19 H 1.070996 2.261739 3.809598 0.000000 20 H 2.259826 1.071784 3.802615 2.880566 0.000000 21 H 3.010592 3.011098 1.861235 3.959729 3.961329 22 O 2.280183 1.413435 2.079148 3.312463 2.061254 23 O 1.411283 2.280665 2.079294 2.061560 3.308823 21 22 23 21 H 0.000000 22 O 2.083200 0.000000 23 O 2.083319 2.329782 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 -2.033340 -0.692504 -0.711602 2 6 0 -1.160113 -1.364994 0.097318 3 6 0 -1.121353 1.365480 0.134112 4 6 0 -2.015638 0.739872 -0.691159 5 1 0 -2.606803 -1.197326 -1.482846 6 1 0 -0.997817 -2.437603 -0.012018 7 1 0 -0.937871 2.438193 0.061066 8 1 0 -2.576601 1.281217 -1.446288 9 6 0 -0.690172 0.745676 1.437573 10 1 0 -1.384210 1.109393 2.225099 11 1 0 0.312265 1.122225 1.725566 12 6 0 -0.702839 -0.794257 1.413250 13 1 0 -1.391548 -1.171494 2.198979 14 1 0 0.297423 -1.195777 1.674686 15 6 0 2.384663 -0.015244 0.345995 16 6 0 0.646816 -0.672054 -1.016139 17 6 0 0.649802 0.703623 -0.990591 18 1 0 3.416665 -0.014087 -0.029565 19 1 0 0.293964 -1.412782 -1.704506 20 1 0 0.320692 1.467411 -1.666635 21 1 0 2.271025 -0.034169 1.437167 22 8 0 1.707886 1.161650 -0.172992 23 8 0 1.696597 -1.167750 -0.213664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995241 1.0883446 1.0115482 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.842455839667 -1.308642615892 -1.344732872568 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.842455839667 -1.308642615892 -1.344732872568 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.842455839667 -1.308642615892 -1.344732872568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.842455839667 -1.308642615892 -1.344732872568 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.192295969909 -2.579464558687 0.183904390846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.192295969909 -2.579464558687 0.183904390846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.192295969909 -2.579464558687 0.183904390846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.192295969909 -2.579464558687 0.183904390846 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.119050135936 2.580383513581 0.253434974179 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.119050135936 2.580383513581 0.253434974179 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.119050135936 2.580383513581 0.253434974179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.119050135936 2.580383513581 0.253434974179 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.809003881925 1.398155743108 -1.306101201234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.809003881925 1.398155743108 -1.306101201234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.809003881925 1.398155743108 -1.306101201234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.809003881925 1.398155743108 -1.306101201234 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.926143866080 -2.262617931444 -2.802172814200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.926143866080 -2.262617931444 -2.802172814200 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.885600996719 -4.606401819272 -0.022710705620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.885600996719 -4.606401819272 -0.022710705620 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.772319386347 4.607517299471 0.115398039076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.772319386347 4.607517299471 0.115398039076 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.869070312880 2.421149546594 -2.733088206233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.869070312880 2.421149546594 -2.733088206233 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.304236143369 1.409123689767 2.716619289076 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 C9 Shell 26 SP 3 bf 70 - 73 -1.304236143369 1.409123689767 2.716619289076 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 C9 Shell 27 SP 1 bf 74 - 77 -1.304236143369 1.409123689767 2.716619289076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.304236143369 1.409123689767 2.716619289076 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.615777882650 2.096449222112 4.204827751603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.615777882650 2.096449222112 4.204827751603 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.590095258868 2.120698157367 3.260847187264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.590095258868 2.120698157367 3.260847187264 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.328173331964 -1.500927942999 2.670655480346 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 34 SP 3 bf 89 - 92 -1.328173331964 -1.500927942999 2.670655480346 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 35 SP 1 bf 93 - 96 -1.328173331964 -1.500927942999 2.670655480346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.328173331964 -1.500927942999 2.670655480346 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.629644733996 -2.213802547815 4.155468105012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.629644733996 -2.213802547815 4.155468105012 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.562047901953 -2.259690797848 3.164697921623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.562047901953 -2.259690797848 3.164697921623 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.506359896770 -0.028806774518 0.653835816393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.506359896770 -0.028806774518 0.653835816393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.506359896770 -0.028806774518 0.653835816393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.506359896770 -0.028806774518 0.653835816393 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.222304994111 -1.269997764633 -1.920224399899 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.222304994111 -1.269997764633 -1.920224399899 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.222304994111 -1.269997764633 -1.920224399899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.222304994111 -1.269997764633 -1.920224399899 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.227947741062 1.329655012623 -1.871945676656 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 C17 Shell 50 SP 3 bf 138 - 141 1.227947741062 1.329655012623 -1.871945676656 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 C17 Shell 51 SP 1 bf 142 - 145 1.227947741062 1.329655012623 -1.871945676656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.227947741062 1.329655012623 -1.871945676656 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.456561045381 -0.026620379926 -0.055869730073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.456561045381 -0.026620379926 -0.055869730073 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.555511335361 -2.669770817253 -3.221049508815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.555511335361 -2.669770817253 -3.221049508815 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.606019987192 2.773005162121 -3.149483690436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.606019987192 2.773005162121 -3.149483690436 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.291615198141 -0.064569839541 2.715852060266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.291615198141 -0.064569839541 2.715852060266 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.227436734881 2.195200585079 -0.326907480135 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.227436734881 2.195200585079 -0.326907480135 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.227436734881 2.195200585079 -0.326907480135 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.227436734881 2.195200585079 -0.326907480135 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.206103574711 -2.206727468662 -0.403766421411 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 O23 Shell 66 SP 3 bf 176 - 179 3.206103574711 -2.206727468662 -0.403766421411 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 O23 Shell 67 SP 1 bf 180 - 183 3.206103574711 -2.206727468662 -0.403766421411 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.206103574711 -2.206727468662 -0.403766421411 0.8000000000D+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 659.3911434066 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.19D-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) = -500.474194559 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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= 1.22D-01 1.33D-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= 1.76D-02 4.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-07 6.48D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-10 1.82D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-13 5.66D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 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 -- -19.17150 -19.17078 -10.29397 -10.23662 -10.23583 Alpha occ. eigenvalues -- -10.18632 -10.18569 -10.18061 -10.18041 -10.16703 Alpha occ. eigenvalues -- -10.16632 -1.08861 -0.99923 -0.83473 -0.76159 Alpha occ. eigenvalues -- -0.73526 -0.73364 -0.64285 -0.61266 -0.60238 Alpha occ. eigenvalues -- -0.58601 -0.52909 -0.51161 -0.49469 -0.47000 Alpha occ. eigenvalues -- -0.44295 -0.44250 -0.43564 -0.41017 -0.40351 Alpha occ. eigenvalues -- -0.38862 -0.38266 -0.37182 -0.35601 -0.34768 Alpha occ. eigenvalues -- -0.32559 -0.31693 -0.31418 -0.28166 -0.20004 Alpha occ. eigenvalues -- -0.18170 Alpha virt. eigenvalues -- -0.00535 0.02231 0.07996 0.10668 0.11272 Alpha virt. eigenvalues -- 0.12151 0.12351 0.13084 0.13954 0.14695 Alpha virt. eigenvalues -- 0.16354 0.16729 0.17492 0.19215 0.19284 Alpha virt. eigenvalues -- 0.20294 0.22733 0.23609 0.24688 0.25187 Alpha virt. eigenvalues -- 0.30183 0.32679 0.33196 0.37005 0.44032 Alpha virt. eigenvalues -- 0.46817 0.48996 0.49067 0.51183 0.52912 Alpha virt. eigenvalues -- 0.54290 0.54517 0.55342 0.55890 0.57830 Alpha virt. eigenvalues -- 0.60343 0.61848 0.64969 0.65248 0.67486 Alpha virt. eigenvalues -- 0.69499 0.71370 0.71786 0.75147 0.76333 Alpha virt. eigenvalues -- 0.77595 0.80223 0.80624 0.81566 0.83434 Alpha virt. eigenvalues -- 0.84978 0.85520 0.85890 0.88110 0.88443 Alpha virt. eigenvalues -- 0.89221 0.89328 0.89790 0.91182 0.92865 Alpha virt. eigenvalues -- 0.94518 0.95351 0.99671 1.02685 1.02788 Alpha virt. eigenvalues -- 1.04211 1.08934 1.10156 1.13273 1.17532 Alpha virt. eigenvalues -- 1.17807 1.22086 1.24072 1.27517 1.29754 Alpha virt. eigenvalues -- 1.37701 1.38595 1.41516 1.42207 1.44316 Alpha virt. eigenvalues -- 1.48176 1.48511 1.52232 1.52941 1.60119 Alpha virt. eigenvalues -- 1.64818 1.67316 1.70274 1.73163 1.77845 Alpha virt. eigenvalues -- 1.78543 1.78878 1.86531 1.86903 1.89581 Alpha virt. eigenvalues -- 1.91952 1.92927 1.95953 1.98198 1.98650 Alpha virt. eigenvalues -- 2.00745 2.02763 2.03510 2.04368 2.10976 Alpha virt. eigenvalues -- 2.13168 2.14406 2.17465 2.20366 2.23981 Alpha virt. eigenvalues -- 2.25345 2.26397 2.29250 2.31309 2.33265 Alpha virt. eigenvalues -- 2.37855 2.41015 2.42313 2.44062 2.46684 Alpha virt. eigenvalues -- 2.47414 2.52663 2.54493 2.60144 2.65155 Alpha virt. eigenvalues -- 2.66741 2.69058 2.69899 2.71069 2.73364 Alpha virt. eigenvalues -- 2.76092 2.84619 2.85793 2.88056 2.95615 Alpha virt. eigenvalues -- 3.12870 3.16384 4.01844 4.14413 4.15132 Alpha virt. eigenvalues -- 4.24260 4.27588 4.37301 4.41342 4.46152 Alpha virt. eigenvalues -- 4.49670 4.67373 4.91304 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17150 -19.17078 -10.29397 -10.23662 -10.23583 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00008 -0.00007 2 2S 0.00012 -0.00003 -0.00007 -0.00012 -0.00015 3 2PX -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00003 -0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00002 -0.00001 6 3S -0.00138 0.00049 0.00029 0.00080 -0.00108 7 3PX -0.00054 0.00024 0.00028 0.00024 -0.00063 8 3PY -0.00005 0.00023 0.00021 0.00001 -0.00027 9 3PZ -0.00036 0.00021 0.00021 0.00017 -0.00080 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00001 0.00000 -0.00003 -0.00004 -0.00007 12 4ZZ 0.00003 -0.00001 -0.00003 -0.00008 -0.00008 13 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00001 14 4XZ -0.00003 0.00000 0.00001 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00009 16 2 C 1S -0.00002 0.00000 0.00005 -0.00001 -0.00027 17 2S -0.00017 0.00003 0.00015 -0.00009 -0.00110 18 2PX 0.00004 0.00001 0.00004 -0.00004 -0.00005 19 2PY -0.00001 -0.00001 0.00006 -0.00003 -0.00015 20 2PZ 0.00001 0.00001 0.00002 0.00000 -0.00015 21 3S 0.00146 -0.00052 -0.00098 0.00005 0.00492 22 3PX -0.00018 -0.00008 -0.00021 0.00055 0.00109 23 3PY 0.00067 -0.00025 -0.00075 -0.00019 0.00169 24 3PZ -0.00026 -0.00014 -0.00031 -0.00003 -0.00010 25 4XX 0.00003 0.00000 0.00005 0.00001 -0.00012 26 4YY -0.00001 0.00000 0.00004 -0.00009 -0.00033 27 4ZZ 0.00000 0.00001 0.00005 -0.00004 -0.00024 28 4XY -0.00002 0.00000 -0.00003 0.00003 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00005 -0.00016 30 4YZ -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 31 3 C 1S 0.00001 -0.00002 0.00005 -0.00016 0.00020 32 2S 0.00003 -0.00017 0.00017 -0.00076 0.00083 33 2PX 0.00001 0.00005 0.00004 -0.00005 -0.00001 34 2PY 0.00001 0.00000 -0.00006 0.00012 -0.00010 35 2PZ 0.00001 0.00001 0.00001 -0.00009 0.00012 36 3S -0.00052 0.00144 -0.00112 0.00316 -0.00395 37 3PX -0.00009 -0.00022 -0.00022 0.00117 -0.00057 38 3PY 0.00026 -0.00064 0.00082 -0.00094 0.00145 39 3PZ -0.00015 -0.00031 -0.00032 -0.00010 0.00010 40 4XX -0.00001 0.00004 0.00005 -0.00006 0.00008 41 4YY -0.00001 -0.00001 0.00004 -0.00027 0.00021 42 4ZZ 0.00001 0.00000 0.00006 -0.00018 0.00016 43 4XY 0.00000 0.00002 0.00003 -0.00011 0.00010 44 4XZ -0.00001 0.00002 -0.00004 -0.00014 0.00010 45 4YZ 0.00001 0.00001 0.00002 0.00006 -0.00006 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00011 0.00001 47 2S -0.00003 0.00012 -0.00008 -0.00019 0.00005 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00002 49 2PY -0.00001 -0.00001 0.00005 0.00003 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00002 51 3S 0.00048 -0.00140 0.00036 0.00002 0.00129 52 3PX 0.00023 -0.00054 0.00030 -0.00018 0.00064 53 3PY -0.00024 0.00006 -0.00026 0.00020 -0.00026 54 3PZ 0.00019 -0.00036 0.00022 -0.00033 0.00071 55 4XX -0.00001 0.00000 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00001 -0.00003 -0.00009 0.00004 57 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00001 58 4XY 0.00000 -0.00001 -0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00000 60 4YZ 0.00000 -0.00001 -0.00001 0.00009 -0.00005 61 5 H 1S 0.00002 0.00002 0.00003 0.00003 -0.00002 62 2S -0.00009 0.00009 0.00012 -0.00008 -0.00040 63 6 H 1S 0.00002 0.00000 -0.00001 -0.00004 -0.00011 64 2S 0.00013 -0.00005 -0.00027 -0.00011 -0.00003 65 7 H 1S 0.00000 0.00002 -0.00001 -0.00010 0.00007 66 2S -0.00005 0.00013 -0.00028 -0.00008 -0.00002 67 8 H 1S 0.00002 0.00002 0.00003 0.00001 0.00004 68 2S 0.00009 -0.00009 0.00013 -0.00031 0.00027 69 9 C 1S -0.00002 0.00001 -0.00003 -0.00017 0.00012 70 2S -0.00008 0.00003 -0.00008 -0.00029 0.00031 71 2PX -0.00003 0.00004 -0.00008 -0.00018 0.00009 72 2PY 0.00000 0.00000 0.00007 0.00005 0.00004 73 2PZ 0.00001 -0.00006 0.00002 0.00030 -0.00021 74 3S 0.00073 -0.00026 0.00067 0.00005 -0.00055 75 3PX 0.00009 0.00009 0.00007 0.00117 -0.00138 76 3PY -0.00019 0.00035 -0.00005 -0.00052 0.00089 77 3PZ -0.00036 0.00056 -0.00055 -0.00052 0.00049 78 4XX -0.00003 0.00004 -0.00005 -0.00011 0.00009 79 4YY -0.00001 0.00001 -0.00004 -0.00015 0.00008 80 4ZZ -0.00002 0.00000 -0.00001 -0.00016 0.00012 81 4XY -0.00001 0.00000 0.00002 0.00000 0.00006 82 4XZ 0.00001 -0.00003 0.00004 -0.00002 0.00000 83 4YZ 0.00001 0.00000 -0.00002 -0.00003 -0.00006 84 10 H 1S 0.00000 -0.00004 0.00002 0.00009 -0.00011 85 2S 0.00010 -0.00017 0.00017 0.00081 -0.00069 86 11 H 1S -0.00005 0.00010 -0.00008 -0.00010 0.00016 87 2S 0.00001 -0.00053 0.00013 -0.00054 0.00029 88 12 C 1S 0.00001 -0.00002 -0.00003 -0.00007 -0.00019 89 2S 0.00003 -0.00008 -0.00006 -0.00005 -0.00042 90 2PX 0.00004 -0.00003 -0.00008 -0.00009 -0.00018 91 2PY 0.00001 -0.00001 -0.00007 -0.00006 0.00000 92 2PZ -0.00006 0.00001 0.00002 0.00012 0.00035 93 3S -0.00030 0.00071 0.00052 -0.00021 0.00054 94 3PX 0.00009 0.00009 0.00003 0.00011 0.00184 95 3PY -0.00037 0.00020 0.00005 -0.00010 0.00102 96 3PZ 0.00057 -0.00033 -0.00048 -0.00018 -0.00072 97 4XX 0.00004 -0.00002 -0.00005 -0.00004 -0.00014 98 4YY 0.00001 -0.00001 -0.00004 -0.00008 -0.00016 99 4ZZ 0.00000 -0.00002 0.00000 -0.00005 -0.00020 100 4XY 0.00000 0.00001 -0.00002 -0.00004 0.00005 101 4XZ -0.00003 0.00001 0.00003 -0.00001 -0.00001 102 4YZ 0.00000 -0.00001 0.00002 0.00006 -0.00003 103 13 H 1S -0.00005 0.00000 0.00002 0.00001 0.00014 104 2S -0.00017 0.00009 0.00016 0.00024 0.00104 105 14 H 1S 0.00010 -0.00005 -0.00007 0.00001 -0.00019 106 2S -0.00054 0.00000 0.00015 -0.00024 -0.00056 107 15 C 1S 0.00002 0.00002 0.99307 0.00000 0.00000 108 2S 0.00018 0.00018 0.04853 -0.00055 -0.00018 109 2PX -0.00012 -0.00012 -0.00078 -0.00007 -0.00002 110 2PY -0.00027 0.00028 0.00001 -0.00004 0.00012 111 2PZ -0.00012 -0.00011 -0.00051 -0.00004 -0.00001 112 3S -0.00194 -0.00195 -0.01402 0.00234 0.00077 113 3PX 0.00036 0.00035 0.00086 -0.00104 -0.00033 114 3PY 0.00072 -0.00074 -0.00001 -0.00001 0.00012 115 3PZ 0.00032 0.00030 0.00031 -0.00088 -0.00030 116 4XX 0.00010 0.00010 -0.00870 0.00009 0.00003 117 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00007 -0.00871 -0.00004 -0.00001 119 4XY 0.00013 -0.00013 0.00000 0.00000 0.00000 120 4XZ 0.00009 0.00008 -0.00003 0.00021 0.00007 121 4YZ 0.00013 -0.00012 0.00000 -0.00001 0.00002 122 16 C 1S 0.00001 0.00000 -0.00012 0.45007 0.88526 123 2S 0.00026 0.00008 -0.00040 0.02186 0.04494 124 2PX 0.00024 -0.00004 0.00001 0.00021 0.00036 125 2PY -0.00016 -0.00002 -0.00014 -0.00027 0.00008 126 2PZ 0.00019 -0.00002 0.00000 0.00037 0.00092 127 3S -0.00212 0.00008 0.00088 -0.00032 -0.02303 128 3PX -0.00094 0.00039 0.00070 0.00032 -0.00065 129 3PY 0.00081 0.00000 0.00056 0.00246 -0.00544 130 3PZ -0.00084 0.00037 0.00074 0.00033 -0.00445 131 4XX 0.00013 -0.00003 0.00006 -0.00420 -0.00780 132 4YY 0.00010 -0.00010 -0.00003 -0.00429 -0.00747 133 4ZZ 0.00007 -0.00003 -0.00004 -0.00421 -0.00774 134 4XY -0.00010 -0.00002 0.00004 -0.00009 0.00006 135 4XZ 0.00009 -0.00002 0.00016 0.00011 0.00017 136 4YZ -0.00008 -0.00003 0.00000 0.00009 0.00005 137 17 C 1S 0.00000 0.00001 -0.00012 0.88502 -0.45058 138 2S 0.00008 0.00025 -0.00041 0.04417 -0.02347 139 2PX -0.00004 0.00025 0.00001 0.00038 -0.00016 140 2PY 0.00002 0.00015 0.00013 0.00014 0.00025 141 2PZ -0.00002 0.00019 0.00001 0.00083 -0.00051 142 3S 0.00008 -0.00214 0.00087 -0.01422 0.01851 143 3PX 0.00039 -0.00096 0.00066 -0.00010 0.00066 144 3PY 0.00000 -0.00075 -0.00054 0.00132 -0.00593 145 3PZ 0.00037 -0.00086 0.00072 -0.00241 0.00359 146 4XX -0.00003 0.00014 0.00006 -0.00798 0.00382 147 4YY -0.00010 0.00010 -0.00003 -0.00784 0.00350 148 4ZZ -0.00003 0.00007 -0.00004 -0.00794 0.00377 149 4XY 0.00002 0.00009 -0.00004 0.00003 0.00010 150 4XZ -0.00002 0.00009 0.00015 0.00019 -0.00007 151 4YZ 0.00003 0.00008 0.00000 -0.00010 -0.00002 152 18 H 1S 0.00012 0.00012 -0.00018 -0.00011 -0.00004 153 2S 0.00008 0.00008 0.00249 -0.00001 -0.00001 154 19 H 1S 0.00012 0.00006 0.00006 -0.00016 -0.00024 155 2S 0.00009 0.00011 0.00040 0.00131 0.00043 156 20 H 1S 0.00006 0.00012 0.00006 -0.00027 0.00010 157 2S 0.00010 0.00009 0.00037 0.00134 0.00039 158 21 H 1S 0.00008 0.00008 -0.00009 -0.00009 -0.00003 159 2S 0.00016 0.00016 0.00268 0.00004 0.00003 160 22 O 1S -0.00246 0.99271 -0.00008 -0.00009 0.00013 161 2S 0.00001 0.02571 -0.00007 -0.00016 0.00044 162 2PX 0.00000 -0.00018 -0.00008 0.00009 -0.00001 163 2PY 0.00001 -0.00086 0.00000 -0.00002 -0.00004 164 2PZ 0.00002 -0.00017 -0.00005 0.00005 -0.00001 165 3S -0.00022 0.01305 0.00165 0.00204 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0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00080 187 4XY 0.00000 0.00153 188 4XZ 0.00000 0.00000 0.00046 189 4YZ 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70166 3 2PX 0.65993 4 2PY 0.73874 5 2PZ 0.68622 6 3S 0.50194 7 3PX 0.31437 8 3PY 0.20282 9 3PZ 0.30261 10 4XX -0.01094 11 4YY 0.00087 12 4ZZ -0.00508 13 4XY 0.00844 14 4XZ 0.00572 15 4YZ 0.00963 16 2 C 1S 1.99274 17 2S 0.70415 18 2PX 0.62434 19 2PY 0.72454 20 2PZ 0.68640 21 3S 0.59207 22 3PX 0.31424 23 3PY 0.25067 24 3PZ 0.25967 25 4XX -0.01485 26 4YY 0.01112 27 4ZZ -0.00514 28 4XY 0.00448 29 4XZ 0.00707 30 4YZ 0.00675 31 3 C 1S 1.99276 32 2S 0.70394 33 2PX 0.62672 34 2PY 0.72264 35 2PZ 0.68534 36 3S 0.59452 37 3PX 0.30979 38 3PY 0.25343 39 3PZ 0.25974 40 4XX -0.01437 41 4YY 0.01087 42 4ZZ -0.00514 43 4XY 0.00457 44 4XZ 0.00728 45 4YZ 0.00667 46 4 C 1S 1.99196 47 2S 0.70117 48 2PX 0.66125 49 2PY 0.73739 50 2PZ 0.68701 51 3S 0.50191 52 3PX 0.31106 53 3PY 0.20515 54 3PZ 0.30283 55 4XX -0.01087 56 4YY 0.00120 57 4ZZ -0.00546 58 4XY 0.00840 59 4XZ 0.00562 60 4YZ 0.00972 61 5 H 1S 0.53350 62 2S 0.35152 63 6 H 1S 0.53333 64 2S 0.33933 65 7 H 1S 0.53328 66 2S 0.33855 67 8 H 1S 0.53350 68 2S 0.35180 69 9 C 1S 1.99222 70 2S 0.68091 71 2PX 0.71986 72 2PY 0.69006 73 2PZ 0.69591 74 3S 0.58744 75 3PX 0.33886 76 3PY 0.26181 77 3PZ 0.28747 78 4XX 0.00493 79 4YY -0.00234 80 4ZZ -0.00047 81 4XY 0.00693 82 4XZ 0.00940 83 4YZ 0.00780 84 10 H 1S 0.52559 85 2S 0.32967 86 11 H 1S 0.52713 87 2S 0.32593 88 12 C 1S 1.99222 89 2S 0.68082 90 2PX 0.71957 91 2PY 0.69041 92 2PZ 0.69603 93 3S 0.58777 94 3PX 0.33871 95 3PY 0.26407 96 3PZ 0.28636 97 4XX 0.00477 98 4YY -0.00221 99 4ZZ -0.00043 100 4XY 0.00727 101 4XZ 0.00922 102 4YZ 0.00768 103 13 H 1S 0.52560 104 2S 0.32987 105 14 H 1S 0.52695 106 2S 0.32562 107 15 C 1S 1.99200 108 2S 0.71308 109 2PX 0.70427 110 2PY 0.51740 111 2PZ 0.73653 112 3S 0.47493 113 3PX 0.23286 114 3PY 0.10731 115 3PZ 0.25328 116 4XX 0.01153 117 4YY 0.00103 118 4ZZ 0.01386 119 4XY 0.01837 120 4XZ 0.00813 121 4YZ 0.01558 122 16 C 1S 1.99231 123 2S 0.70587 124 2PX 0.59756 125 2PY 0.75809 126 2PZ 0.65138 127 3S 0.49091 128 3PX 0.23770 129 3PY 0.16028 130 3PZ 0.28985 131 4XX -0.00762 132 4YY 0.00956 133 4ZZ -0.00633 134 4XY 0.01207 135 4XZ 0.01059 136 4YZ 0.01472 137 17 C 1S 1.99234 138 2S 0.70546 139 2PX 0.59563 140 2PY 0.76213 141 2PZ 0.64841 142 3S 0.49337 143 3PX 0.23683 144 3PY 0.16371 145 3PZ 0.28803 146 4XX -0.00751 147 4YY 0.01035 148 4ZZ -0.00655 149 4XY 0.01166 150 4XZ 0.01077 151 4YZ 0.01463 152 18 H 1S 0.53861 153 2S 0.30639 154 19 H 1S 0.53081 155 2S 0.29474 156 20 H 1S 0.53114 157 2S 0.29459 158 21 H 1S 0.53890 159 2S 0.31031 160 22 O 1S 1.99238 161 2S 0.89935 162 2PX 0.93208 163 2PY 0.94720 164 2PZ 1.01684 165 3S 1.02491 166 3PX 0.52166 167 3PY 0.56421 168 3PZ 0.58662 169 4XX 0.00073 170 4YY -0.00137 171 4ZZ -0.00671 172 4XY 0.00754 173 4XZ 0.00393 174 4YZ 0.00614 175 23 O 1S 1.99238 176 2S 0.89959 177 2PX 0.93186 178 2PY 0.95103 179 2PZ 1.01316 180 3S 1.02435 181 3PX 0.52103 182 3PY 0.56725 183 3PZ 0.58305 184 4XX 0.00073 185 4YY -0.00179 186 4ZZ -0.00644 187 4XY 0.00774 188 4XZ 0.00380 189 4YZ 0.00638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916201 0.559320 -0.041439 0.510800 0.368597 -0.043217 2 C 0.559320 5.019537 -0.025551 -0.042479 -0.054282 0.363465 3 C -0.041439 -0.025551 5.024317 0.554538 0.006260 0.000168 4 C 0.510800 -0.042479 0.554538 4.926892 -0.050684 0.006936 5 H 0.368597 -0.054282 0.006260 -0.050684 0.623536 -0.007723 6 H -0.043217 0.363465 0.000168 0.006936 -0.007723 0.610743 7 H 0.006956 0.000192 0.363367 -0.043110 -0.000142 0.000001 8 H -0.050346 0.006250 -0.054402 0.368829 -0.007165 -0.000144 9 C -0.031116 -0.034003 0.375520 -0.021459 -0.000152 0.005344 10 H 0.001922 0.002133 -0.038911 -0.006024 0.000005 -0.000125 11 H 0.001070 0.001696 -0.033105 0.003497 0.000016 -0.000173 12 C -0.021991 0.376386 -0.033595 -0.031138 0.005693 -0.051679 13 H -0.005804 -0.039060 0.002294 0.001820 -0.000080 -0.000595 14 H 0.003372 -0.033112 0.001562 0.001126 -0.000191 -0.000809 15 C -0.000116 -0.000012 -0.000019 -0.000112 -0.000001 -0.000062 16 C -0.031358 0.105978 -0.011945 -0.032159 0.000571 -0.010692 17 C -0.030590 -0.011531 0.109373 -0.035657 0.000019 0.001582 18 H 0.000011 -0.000091 -0.000096 0.000013 0.000000 0.000000 19 H -0.006980 -0.023808 0.001262 0.002107 0.000777 -0.001348 20 H 0.001915 0.001319 -0.026040 -0.007312 -0.000014 -0.000035 21 H -0.000053 0.000624 0.000670 -0.000062 0.000000 0.000009 22 O 0.000856 -0.000432 -0.014965 0.001061 0.000002 -0.000018 23 O 0.000881 -0.014293 -0.000500 0.000914 -0.000025 0.001031 7 8 9 10 11 12 1 C 0.006956 -0.050346 -0.031116 0.001922 0.001070 -0.021991 2 C 0.000192 0.006250 -0.034003 0.002133 0.001696 0.376386 3 C 0.363367 -0.054402 0.375520 -0.038911 -0.033105 -0.033595 4 C -0.043110 0.368829 -0.021459 -0.006024 0.003497 -0.031138 5 H -0.000142 -0.007165 -0.000152 0.000005 0.000016 0.005693 6 H 0.000001 -0.000144 0.005344 -0.000125 -0.000173 -0.051679 7 H 0.610589 -0.007719 -0.051459 -0.000605 -0.000828 0.005328 8 H -0.007719 0.623374 0.005674 -0.000079 -0.000189 -0.000140 9 C -0.051459 0.005674 5.063470 0.372868 0.351805 0.338330 10 H -0.000605 -0.000079 0.372868 0.603122 -0.040430 -0.032516 11 H -0.000828 -0.000189 0.351805 -0.040430 0.605129 -0.030572 12 C 0.005328 -0.000140 0.338330 -0.032516 -0.030572 5.063220 13 H -0.000122 0.000006 -0.032759 -0.013451 0.004567 0.373034 14 H -0.000176 0.000016 -0.030391 0.004609 -0.013629 0.351419 15 C -0.000078 0.000000 -0.000182 -0.000040 -0.000496 -0.000277 16 C 0.001801 -0.000019 -0.017287 0.000368 0.000929 -0.006386 17 C -0.011511 0.000551 -0.007554 0.002348 -0.012442 -0.016373 18 H 0.000000 0.000000 0.000075 -0.000002 0.000350 0.000067 19 H -0.000039 -0.000017 0.000361 0.000004 -0.000062 0.000619 20 H -0.001730 0.000853 0.000909 -0.000090 0.000685 0.000316 21 H 0.000011 0.000000 0.000870 0.000032 -0.001998 0.000969 22 O 0.001126 -0.000026 -0.008894 0.000161 0.017053 0.000670 23 O -0.000020 0.000002 0.000827 -0.000036 0.000182 -0.009101 13 14 15 16 17 18 1 C -0.005804 0.003372 -0.000116 -0.031358 -0.030590 0.000011 2 C -0.039060 -0.033112 -0.000012 0.105978 -0.011531 -0.000091 3 C 0.002294 0.001562 -0.000019 -0.011945 0.109373 -0.000096 4 C 0.001820 0.001126 -0.000112 -0.032159 -0.035657 0.000013 5 H -0.000080 -0.000191 -0.000001 0.000571 0.000019 0.000000 6 H -0.000595 -0.000809 -0.000062 -0.010692 0.001582 0.000000 7 H -0.000122 -0.000176 -0.000078 0.001801 -0.011511 0.000000 8 H 0.000006 0.000016 0.000000 -0.000019 0.000551 0.000000 9 C -0.032759 -0.030391 -0.000182 -0.017287 -0.007554 0.000075 10 H -0.013451 0.004609 -0.000040 0.000368 0.002348 -0.000002 11 H 0.004567 -0.013629 -0.000496 0.000929 -0.012442 0.000350 12 C 0.373034 0.351419 -0.000277 -0.006386 -0.016373 0.000067 13 H 0.603664 -0.040683 -0.000042 0.002259 0.000357 -0.000002 14 H -0.040683 0.605445 -0.000472 -0.013085 0.000926 0.000354 15 C -0.000042 -0.000472 4.678869 -0.051532 -0.051906 0.364556 16 C 0.002259 -0.013085 -0.051532 4.950219 0.498685 0.003220 17 C 0.000357 0.000926 -0.051906 0.498685 4.954369 0.003329 18 H -0.000002 0.000354 0.364556 0.003220 0.003329 0.612339 19 H -0.000084 0.000674 0.005816 0.385621 -0.039302 0.000062 20 H 0.000005 -0.000063 0.005758 -0.039002 0.386031 0.000079 21 H 0.000029 -0.002066 0.358275 0.005538 0.005427 -0.062065 22 O -0.000035 0.000217 0.246497 -0.033079 0.206496 -0.038619 23 O 0.000160 0.017525 0.245746 0.208312 -0.033372 -0.038575 19 20 21 22 23 1 C -0.006980 0.001915 -0.000053 0.000856 0.000881 2 C -0.023808 0.001319 0.000624 -0.000432 -0.014293 3 C 0.001262 -0.026040 0.000670 -0.014965 -0.000500 4 C 0.002107 -0.007312 -0.000062 0.001061 0.000914 5 H 0.000777 -0.000014 0.000000 0.000002 -0.000025 6 H -0.001348 -0.000035 0.000009 -0.000018 0.001031 7 H -0.000039 -0.001730 0.000011 0.001126 -0.000020 8 H -0.000017 0.000853 0.000000 -0.000026 0.000002 9 C 0.000361 0.000909 0.000870 -0.008894 0.000827 10 H 0.000004 -0.000090 0.000032 0.000161 -0.000036 11 H -0.000062 0.000685 -0.001998 0.017053 0.000182 12 C 0.000619 0.000316 0.000969 0.000670 -0.009101 13 H -0.000084 0.000005 0.000029 -0.000035 0.000160 14 H 0.000674 -0.000063 -0.002066 0.000217 0.017525 15 C 0.005816 0.005758 0.358275 0.246497 0.245746 16 C 0.385621 -0.039002 0.005538 -0.033079 0.208312 17 C -0.039302 0.386031 0.005427 0.206496 -0.033372 18 H 0.000062 0.000079 -0.062065 -0.038619 -0.038575 19 H 0.535973 -0.000274 -0.000326 0.002486 -0.037977 20 H -0.000274 0.538477 -0.000338 -0.038186 0.002469 21 H -0.000326 -0.000338 0.636834 -0.046702 -0.046475 22 O 0.002486 -0.038186 -0.046702 8.240175 -0.040334 23 O -0.037977 0.002469 -0.046475 -0.040334 8.236790 Mulliken charges: 1 1 C -0.108889 2 C -0.158247 3 C -0.158761 4 C -0.108335 5 H 0.114983 6 H 0.127339 7 H 0.128167 8 H 0.114693 9 C -0.280796 10 H 0.144737 11 H 0.146945 12 C -0.282285 13 H 0.144523 14 H 0.147434 15 C 0.199831 16 C 0.083043 17 C 0.080746 18 H 0.154994 19 H 0.174454 20 H 0.174270 21 H 0.150796 22 O -0.495511 23 O -0.494133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006094 2 C -0.030908 3 C -0.030593 4 C 0.006359 9 C 0.010886 12 C 0.009671 15 C 0.505622 16 C 0.257497 17 C 0.255016 22 O -0.495511 23 O -0.494133 APT charges: 1 1 C -0.457242 2 C -0.615529 3 C -0.616075 4 C -0.460754 5 H 0.581894 6 H 0.457868 7 H 0.456087 8 H 0.580571 9 C -0.861038 10 H 0.547555 11 H 0.332257 12 C -0.861329 13 H 0.548450 14 H 0.330215 15 C -0.542864 16 C -0.349609 17 C -0.352497 18 H 0.627712 19 H 0.507676 20 H 0.511015 21 H 0.327476 22 O -0.347373 23 O -0.344465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124651 2 C -0.157661 3 C -0.159988 4 C 0.119816 9 C 0.018774 12 C 0.017336 15 C 0.412324 16 C 0.158067 17 C 0.158517 22 O -0.347373 23 O -0.344465 Electronic spatial extent (au): = 1399.0651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3410 Y= 0.0000 Z= -0.1760 Tot= 0.3837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0444 YY= -65.9565 ZZ= -61.7936 XY= -0.0285 XZ= 2.9440 YZ= -0.0976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4462 YY= -1.3584 ZZ= 2.8046 XY= -0.0285 XZ= 2.9440 YZ= -0.0976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.5209 YYY= 0.2851 ZZZ= -2.0803 XYY= -4.8551 XXY= -0.3266 XXZ= 1.3184 XZZ= 2.9916 YZZ= -0.0953 YYZ= -5.1807 XYZ= -0.1963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.7845 YYYY= -455.9368 ZZZZ= -405.0019 XXXY= -0.6328 XXXZ= 20.3246 YYYX= 0.2298 YYYZ= -0.1686 ZZZX= 1.7313 ZZZY= 0.4241 XXYY= -257.7590 XXZZ= -217.3652 YYZZ= -137.7387 XXYZ= -0.4286 YYXZ= 3.6483 ZZXY= 0.1014 N-N= 6.593911434066D+02 E-N=-2.483907254299D+03 KE= 4.959076705948D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171495 29.026910 2 O -19.170783 29.026926 3 O -10.293968 15.889687 4 O -10.236619 15.881750 5 O -10.235835 15.891852 6 O -10.186320 15.886990 7 O -10.185685 15.886570 8 O -10.180615 15.882863 9 O -10.180407 15.889289 10 O -10.167029 15.878520 11 O -10.166324 15.883812 12 O -1.088606 2.283195 13 O -0.999234 2.770344 14 O -0.834735 1.401940 15 O -0.761593 1.697086 16 O -0.735264 1.529907 17 O -0.733637 1.490280 18 O -0.642853 1.915927 19 O -0.612655 1.572417 20 O -0.602380 1.583217 21 O -0.586015 1.388233 22 O -0.529092 1.259794 23 O -0.511615 1.106810 24 O -0.494691 1.023419 25 O -0.470000 1.356880 26 O -0.442953 1.185701 27 O -0.442501 1.450627 28 O -0.435644 1.699360 29 O -0.410169 1.401129 30 O -0.403505 1.221402 31 O -0.388620 1.890204 32 O -0.382664 1.238411 33 O -0.371824 1.408213 34 O -0.356013 1.333176 35 O -0.347680 2.494476 36 O -0.325589 1.441471 37 O -0.316926 1.392952 38 O -0.314175 1.832576 39 O -0.281663 1.449394 40 O -0.200039 1.314251 41 O -0.181696 1.795878 42 V -0.005349 1.453865 43 V 0.022311 1.629386 44 V 0.079957 0.953440 45 V 0.106677 1.050329 46 V 0.112717 1.986585 47 V 0.121509 1.020399 48 V 0.123514 1.465482 49 V 0.130841 1.377934 50 V 0.139542 1.257375 51 V 0.146953 1.231477 52 V 0.163543 1.856638 53 V 0.167292 1.759827 54 V 0.174917 1.313123 55 V 0.192150 1.268286 56 V 0.192840 1.908654 57 V 0.202944 1.253088 58 V 0.227329 1.252670 59 V 0.236087 1.182502 60 V 0.246877 1.431968 61 V 0.251871 1.457075 62 V 0.301826 1.709159 63 V 0.326794 1.465807 64 V 0.331964 2.003713 65 V 0.370053 2.425194 66 V 0.440323 2.005874 67 V 0.468174 1.792589 68 V 0.489959 1.625439 69 V 0.490668 1.810667 70 V 0.511825 2.148272 71 V 0.529120 1.927699 72 V 0.542900 2.475438 73 V 0.545173 2.010974 74 V 0.553423 1.877857 75 V 0.558898 2.212131 76 V 0.578296 2.086541 77 V 0.603425 2.304192 78 V 0.618476 2.029523 79 V 0.649687 2.487236 80 V 0.652478 2.023506 81 V 0.674863 2.478060 82 V 0.694995 2.456438 83 V 0.713701 2.486289 84 V 0.717859 2.383678 85 V 0.751472 2.573910 86 V 0.763334 2.600151 87 V 0.775949 2.222798 88 V 0.802228 2.593088 89 V 0.806241 2.463205 90 V 0.815659 2.593903 91 V 0.834338 2.477572 92 V 0.849779 2.732905 93 V 0.855204 2.360200 94 V 0.858900 2.740991 95 V 0.881097 2.619581 96 V 0.884433 2.709693 97 V 0.892206 2.812407 98 V 0.893284 2.493770 99 V 0.897903 2.570603 100 V 0.911818 2.687244 101 V 0.928648 2.634503 102 V 0.945181 2.567271 103 V 0.953507 2.688344 104 V 0.996708 2.263104 105 V 1.026849 2.668213 106 V 1.027879 2.689716 107 V 1.042113 2.228066 108 V 1.089335 3.168058 109 V 1.101560 2.904162 110 V 1.132729 2.480924 111 V 1.175322 3.023684 112 V 1.178071 2.711492 113 V 1.220857 2.513674 114 V 1.240719 2.460682 115 V 1.275167 2.601453 116 V 1.297536 2.586242 117 V 1.377009 2.754563 118 V 1.385952 2.697996 119 V 1.415164 2.556131 120 V 1.422075 2.594917 121 V 1.443157 2.627605 122 V 1.481761 2.627850 123 V 1.485110 2.833480 124 V 1.522318 2.786203 125 V 1.529412 2.745980 126 V 1.601192 2.755864 127 V 1.648178 2.774916 128 V 1.673164 2.875121 129 V 1.702741 2.898294 130 V 1.731629 2.928295 131 V 1.778448 3.069353 132 V 1.785428 2.974758 133 V 1.788777 3.062293 134 V 1.865312 3.096986 135 V 1.869033 3.269956 136 V 1.895815 3.191599 137 V 1.919518 3.506935 138 V 1.929265 3.751875 139 V 1.959527 3.400207 140 V 1.981980 3.502015 141 V 1.986496 3.398401 142 V 2.007450 3.396425 143 V 2.027627 3.515411 144 V 2.035100 3.452867 145 V 2.043675 3.777428 146 V 2.109762 3.511580 147 V 2.131675 3.529086 148 V 2.144058 3.670288 149 V 2.174653 3.688456 150 V 2.203657 3.473543 151 V 2.239811 3.502255 152 V 2.253451 3.611436 153 V 2.263970 3.504668 154 V 2.292498 3.544052 155 V 2.313094 3.951045 156 V 2.332651 3.610428 157 V 2.378552 3.752192 158 V 2.410146 3.714287 159 V 2.423126 3.885411 160 V 2.440622 3.908399 161 V 2.466845 3.874198 162 V 2.474139 3.886376 163 V 2.526634 3.941626 164 V 2.544935 3.980921 165 V 2.601437 4.309202 166 V 2.651554 4.498015 167 V 2.667414 4.242698 168 V 2.690578 4.226648 169 V 2.698986 4.324367 170 V 2.710688 4.394352 171 V 2.733645 4.267792 172 V 2.760920 4.356642 173 V 2.846186 4.547331 174 V 2.857930 4.627881 175 V 2.880565 4.589524 176 V 2.956155 4.802579 177 V 3.128697 4.887409 178 V 3.163845 4.882587 179 V 4.018438 10.851474 180 V 4.144127 10.707584 181 V 4.151318 10.174538 182 V 4.242605 10.334327 183 V 4.275878 10.289765 184 V 4.373005 10.562175 185 V 4.413416 10.398691 186 V 4.461517 10.396960 187 V 4.496704 10.426305 188 V 4.673729 10.788517 189 V 4.913041 11.756172 Total kinetic energy from orbitals= 4.959076705948D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.241 -0.511 178.359 7.931 0.299 128.241 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 0.020532940 -0.026117492 -0.000865024 2 6 -0.009885328 0.006102863 0.003967923 3 6 -0.009650320 -0.005936921 0.004090345 4 6 0.021780717 0.025255576 -0.001307386 5 1 -0.001182681 0.001913324 -0.001773764 6 1 0.004339151 -0.000071081 -0.000480657 7 1 0.004491578 0.000243540 -0.000378175 8 1 -0.001174247 -0.001937748 -0.001845265 9 6 -0.000752671 -0.008703534 0.013276032 10 1 -0.004682377 0.001741302 -0.004894451 11 1 0.009071395 0.000107050 -0.003086199 12 6 -0.000968404 0.009086016 0.012801470 13 1 -0.004641026 -0.001802214 -0.004724895 14 1 0.009127843 -0.000322880 -0.002921652 15 6 0.022516747 -0.000466479 -0.021302923 16 6 -0.014395107 0.016583837 0.012177866 17 6 -0.014538530 -0.015964369 0.012776806 18 1 -0.001075758 0.000160310 0.007993175 19 1 -0.004167573 -0.005891570 -0.009786829 20 1 -0.004120514 0.005877751 -0.009780583 21 1 -0.007401244 0.000028058 -0.001933044 22 8 -0.006535037 0.016618724 -0.001355492 23 8 -0.006689556 -0.016504064 -0.000647277 ------------------------------------------------------------------- Cartesian Forces: Max 0.026117492 RMS 0.009801028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017698501 RMS 0.004154572 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 --- -0.02884 0.00113 0.00120 0.00417 0.00629 Eigenvalues --- 0.00786 0.01103 0.01172 0.01210 0.01318 Eigenvalues --- 0.01538 0.01992 0.02113 0.02599 0.03035 Eigenvalues --- 0.03231 0.03596 0.03853 0.03974 0.04197 Eigenvalues --- 0.05324 0.05654 0.06099 0.06419 0.07034 Eigenvalues --- 0.07434 0.07915 0.07975 0.09129 0.09335 Eigenvalues --- 0.09804 0.10093 0.10440 0.11133 0.11778 Eigenvalues --- 0.11807 0.12369 0.14998 0.17458 0.18732 Eigenvalues --- 0.23592 0.25052 0.25877 0.26283 0.28477 Eigenvalues --- 0.28900 0.29809 0.30354 0.30442 0.31352 Eigenvalues --- 0.31770 0.32390 0.32566 0.33598 0.34525 Eigenvalues --- 0.35065 0.35652 0.36155 0.36216 0.37566 Eigenvalues --- 0.43195 0.45861 0.47051 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.48128 -0.44373 0.25235 -0.23245 0.20818 D74 D84 D89 A52 D85 1 -0.18050 -0.17865 0.16460 -0.14749 0.14168 RFO step: Lambda0=3.967029928D-05 Lambda=-1.92358058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.03282113 RMS(Int)= 0.00059332 Iteration 2 RMS(Cart)= 0.00047350 RMS(Int)= 0.00032158 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58355 0.01743 0.00000 0.02320 0.02317 2.60673 R2 2.70728 -0.01770 0.00000 -0.03593 -0.03600 2.67129 R3 2.05148 0.00153 0.00000 0.00370 0.00370 2.05518 R4 2.06039 -0.00067 0.00000 -0.00173 -0.00173 2.05867 R5 2.84497 0.00309 0.00000 0.01032 0.01025 2.85522 R6 4.21919 0.00999 0.00000 0.09314 0.09337 4.31256 R7 4.37634 0.00875 0.00000 0.13589 0.13570 4.51204 R8 2.58568 0.01762 0.00000 0.02335 0.02332 2.60900 R9 2.06120 -0.00088 0.00000 -0.00310 -0.00312 2.05808 R10 2.84659 0.00284 0.00000 0.00998 0.00984 2.85643 R11 4.15740 0.00841 0.00000 0.08223 0.08241 4.23980 R12 4.36382 0.00514 0.00000 0.09522 0.09470 4.45853 R13 2.05099 0.00164 0.00000 0.00390 0.00390 2.05489 R14 4.43637 0.00386 0.00000 0.09912 0.09948 4.53585 R15 2.09936 -0.00696 0.00000 -0.01692 -0.01692 2.08244 R16 2.09547 -0.00904 0.00000 -0.01873 -0.01873 2.07675 R17 2.91051 0.00558 0.00000 0.02179 0.02151 2.93203 R18 2.09921 -0.00683 0.00000 -0.01659 -0.01659 2.08262 R19 2.09589 -0.00904 0.00000 -0.01856 -0.01856 2.07733 R20 2.07532 -0.00172 0.00000 0.00150 0.00150 2.07683 R21 2.07348 -0.00269 0.00000 -0.00056 -0.00056 2.07291 R22 2.74658 -0.01302 0.00000 -0.04063 -0.04054 2.70604 R23 2.74819 -0.01310 0.00000 -0.04050 -0.04041 2.70778 R24 2.60011 0.00359 0.00000 0.00999 0.01021 2.61032 R25 2.02389 -0.00053 0.00000 0.00279 0.00294 2.02683 R26 2.66694 -0.00790 0.00000 -0.02763 -0.02767 2.63927 R27 2.02538 0.00005 0.00000 0.00189 0.00208 2.02745 R28 2.67101 -0.00794 0.00000 -0.02716 -0.02720 2.64380 A1 2.06629 0.00025 0.00000 0.00207 0.00181 2.06810 A2 2.12823 -0.00184 0.00000 -0.01819 -0.01817 2.11006 A3 2.07328 0.00121 0.00000 0.01172 0.01158 2.08486 A4 2.11723 -0.00129 0.00000 -0.01743 -0.01795 2.09927 A5 2.12316 -0.00039 0.00000 -0.00845 -0.00850 2.11466 A6 1.64003 0.00440 0.00000 0.04278 0.04253 1.68256 A7 1.52161 0.00247 0.00000 0.02502 0.02531 1.54692 A8 1.99916 0.00048 0.00000 0.01300 0.01267 2.01183 A9 1.70605 -0.00079 0.00000 0.00663 0.00710 1.71315 A10 1.37782 0.00119 0.00000 0.02491 0.02531 1.40313 A11 1.64330 0.00000 0.00000 -0.01043 -0.01029 1.63300 A12 2.09115 -0.00046 0.00000 -0.01560 -0.01579 2.07536 A13 2.11673 -0.00192 0.00000 -0.01884 -0.01908 2.09765 A14 2.11866 -0.00026 0.00000 -0.00807 -0.00809 2.11057 A15 1.65117 0.00420 0.00000 0.04484 0.04461 1.69578 A16 1.52877 0.00231 0.00000 0.02990 0.03002 1.55879 A17 1.99814 0.00124 0.00000 0.01655 0.01633 2.01448 A18 1.69734 -0.00157 0.00000 -0.00541 -0.00496 1.69238 A19 1.65905 -0.00001 0.00000 -0.01080 -0.01064 1.64841 A20 2.11085 -0.00012 0.00000 -0.01482 -0.01476 2.09609 A21 2.06442 0.00013 0.00000 0.00092 0.00064 2.06506 A22 2.07416 0.00113 0.00000 0.01152 0.01137 2.08554 A23 2.12868 -0.00168 0.00000 -0.01722 -0.01723 2.11146 A24 1.87535 0.00061 0.00000 0.00465 0.00469 1.88004 A25 1.92173 -0.00142 0.00000 -0.00832 -0.00821 1.91352 A26 1.97727 -0.00164 0.00000 -0.00735 -0.00752 1.96975 A27 1.84365 -0.00057 0.00000 0.00060 0.00056 1.84421 A28 1.91071 0.00092 0.00000 0.00057 0.00061 1.91132 A29 1.92950 0.00214 0.00000 0.01029 0.01031 1.93981 A30 1.97724 -0.00147 0.00000 -0.00676 -0.00686 1.97038 A31 1.87675 0.00074 0.00000 0.00419 0.00425 1.88100 A32 1.92061 -0.00160 0.00000 -0.00772 -0.00768 1.91293 A33 1.91077 0.00068 0.00000 -0.00042 -0.00041 1.91036 A34 1.92925 0.00225 0.00000 0.01108 0.01112 1.94037 A35 1.84364 -0.00057 0.00000 -0.00008 -0.00011 1.84353 A36 2.02353 -0.00743 0.00000 -0.06501 -0.06496 1.95857 A37 1.89084 0.00071 0.00000 0.01598 0.01543 1.90627 A38 1.89003 0.00078 0.00000 0.01574 0.01522 1.90525 A39 1.89742 0.00079 0.00000 0.01273 0.01264 1.91006 A40 1.89657 0.00065 0.00000 0.01240 0.01228 1.90885 A41 1.85874 0.00560 0.00000 0.01419 0.01411 1.87286 A42 1.87843 -0.00203 0.00000 -0.01215 -0.01215 1.86628 A43 1.78178 0.00780 0.00000 0.04180 0.04165 1.82342 A44 2.35203 -0.00544 0.00000 -0.05642 -0.05677 2.29525 A45 1.91665 -0.00192 0.00000 -0.00649 -0.00671 1.90994 A46 1.94724 0.00586 0.00000 0.04386 0.04275 1.98999 A47 1.88445 -0.00033 0.00000 -0.00556 -0.00556 1.87889 A48 1.78182 0.00661 0.00000 0.04022 0.03985 1.82167 A49 2.34638 -0.00445 0.00000 -0.04887 -0.04901 2.29737 A50 1.91385 -0.00205 0.00000 -0.00671 -0.00686 1.90698 A51 1.94314 0.00506 0.00000 0.03980 0.03917 1.98231 A52 1.56590 0.00049 0.00000 -0.01483 -0.01447 1.55143 A53 1.86788 -0.00078 0.00000 -0.00058 -0.00039 1.86748 A54 1.86754 -0.00085 0.00000 -0.00053 -0.00033 1.86722 D1 -2.93799 -0.00041 0.00000 -0.01437 -0.01365 -2.95164 D2 0.53374 0.00391 0.00000 0.03061 0.03061 0.56435 D3 -1.16545 0.00119 0.00000 0.01726 0.01756 -1.14789 D4 -1.62471 0.00286 0.00000 0.03499 0.03511 -1.58960 D5 0.01365 -0.00256 0.00000 -0.03986 -0.03927 -0.02562 D6 -2.79781 0.00176 0.00000 0.00512 0.00499 -2.79282 D7 1.78619 -0.00096 0.00000 -0.00823 -0.00806 1.77813 D8 1.32693 0.00071 0.00000 0.00950 0.00949 1.33642 D9 0.00416 0.00004 0.00000 -0.00057 -0.00053 0.00363 D10 2.95883 -0.00262 0.00000 -0.03024 -0.03079 2.92804 D11 -2.95357 0.00246 0.00000 0.02739 0.02800 -2.92558 D12 0.00110 -0.00021 0.00000 -0.00228 -0.00227 -0.00116 D13 -0.50414 -0.00335 0.00000 -0.02562 -0.02557 -0.52971 D14 1.60962 -0.00291 0.00000 -0.02749 -0.02747 1.58215 D15 -2.67366 -0.00400 0.00000 -0.02927 -0.02925 -2.70291 D16 2.94685 0.00100 0.00000 0.02163 0.02180 2.96864 D17 -1.22258 0.00144 0.00000 0.01976 0.01989 -1.20268 D18 0.77732 0.00035 0.00000 0.01797 0.01811 0.79544 D19 1.19324 0.00180 0.00000 0.01719 0.01691 1.21015 D20 -2.97618 0.00225 0.00000 0.01532 0.01501 -2.96118 D21 -0.97628 0.00115 0.00000 0.01354 0.01322 -0.96306 D22 1.35737 -0.00055 0.00000 -0.00963 -0.00941 1.34795 D23 -2.81205 -0.00010 0.00000 -0.01150 -0.01132 -2.82337 D24 -0.81215 -0.00119 0.00000 -0.01328 -0.01310 -0.82525 D25 1.01657 -0.00191 0.00000 -0.01526 -0.01512 1.00145 D26 3.03387 -0.00130 0.00000 -0.00826 -0.00855 3.02532 D27 -3.13116 -0.00246 0.00000 -0.02321 -0.02276 3.12926 D28 -1.11386 -0.00185 0.00000 -0.01620 -0.01619 -1.13006 D29 -1.11565 -0.00208 0.00000 -0.01093 -0.01077 -1.12641 D30 0.90165 -0.00148 0.00000 -0.00392 -0.00420 0.89746 D31 2.94695 -0.00104 0.00000 0.00138 0.00062 2.94757 D32 -0.00158 0.00139 0.00000 0.02871 0.02810 0.02652 D33 -0.54636 -0.00404 0.00000 -0.03090 -0.03099 -0.57735 D34 2.78830 -0.00161 0.00000 -0.00357 -0.00352 2.78478 D35 1.17777 -0.00145 0.00000 -0.01686 -0.01717 1.16060 D36 -1.77076 0.00097 0.00000 0.01047 0.01030 -1.76046 D37 1.63976 -0.00263 0.00000 -0.03076 -0.03073 1.60903 D38 -1.30877 -0.00020 0.00000 -0.00343 -0.00326 -1.31203 D39 -1.58645 0.00273 0.00000 0.02880 0.02877 -1.55768 D40 2.69702 0.00379 0.00000 0.02981 0.02979 2.72680 D41 0.52628 0.00328 0.00000 0.02812 0.02805 0.55433 D42 1.22569 -0.00066 0.00000 -0.00777 -0.00784 1.21785 D43 -0.77403 0.00041 0.00000 -0.00675 -0.00683 -0.78086 D44 -2.94477 -0.00011 0.00000 -0.00844 -0.00856 -2.95333 D45 2.97698 -0.00219 0.00000 -0.01609 -0.01583 2.96116 D46 0.97726 -0.00113 0.00000 -0.01507 -0.01481 0.96245 D47 -1.19347 -0.00165 0.00000 -0.01676 -0.01655 -1.21002 D48 2.81241 -0.00027 0.00000 0.00497 0.00485 2.81726 D49 0.81269 0.00080 0.00000 0.00599 0.00587 0.81856 D50 -1.35805 0.00028 0.00000 0.00430 0.00413 -1.35391 D51 -1.02210 0.00147 0.00000 0.02001 0.01986 -1.00224 D52 -3.03863 0.00083 0.00000 0.01114 0.01118 -3.02744 D53 3.12538 0.00286 0.00000 0.03120 0.03101 -3.12680 D54 1.10885 0.00223 0.00000 0.02233 0.02233 1.13118 D55 1.10932 0.00185 0.00000 0.01714 0.01703 1.12635 D56 -0.90720 0.00122 0.00000 0.00827 0.00835 -0.89885 D57 0.76858 0.00296 0.00000 0.01484 0.01522 0.78379 D58 -0.01263 0.00009 0.00000 -0.00150 -0.00144 -0.01407 D59 -2.10711 -0.00037 0.00000 -0.00209 -0.00206 -2.10916 D60 2.15219 -0.00137 0.00000 -0.00813 -0.00813 2.14406 D61 2.08004 0.00043 0.00000 -0.00001 0.00001 2.08005 D62 -0.01444 -0.00003 0.00000 -0.00060 -0.00060 -0.01504 D63 -2.03833 -0.00103 0.00000 -0.00663 -0.00668 -2.04500 D64 -2.17914 0.00152 0.00000 0.00698 0.00705 -2.17209 D65 2.00957 0.00106 0.00000 0.00639 0.00644 2.01601 D66 -0.01433 0.00006 0.00000 0.00036 0.00037 -0.01396 D67 2.04430 0.00449 0.00000 0.04136 0.04167 2.08597 D68 -2.02606 -0.00378 0.00000 -0.02063 -0.02074 -2.04680 D69 0.01458 0.00035 0.00000 0.00783 0.00818 0.02276 D70 -2.04228 -0.00465 0.00000 -0.04266 -0.04302 -2.08530 D71 2.02919 0.00367 0.00000 0.01967 0.01973 2.04891 D72 -0.01202 -0.00055 0.00000 -0.00898 -0.00942 -0.02143 D73 0.00266 0.00022 0.00000 -0.00346 -0.00339 -0.00072 D74 -1.68157 0.00430 0.00000 0.00709 0.00736 -1.67421 D75 1.93069 0.00678 0.00000 0.03739 0.03695 1.96764 D76 1.65107 -0.00398 0.00000 0.00145 0.00102 1.65209 D77 -0.03316 0.00010 0.00000 0.01200 0.01177 -0.02139 D78 -2.70409 0.00258 0.00000 0.04231 0.04135 -2.66273 D79 -1.92363 -0.00693 0.00000 -0.04291 -0.04249 -1.96611 D80 2.67533 -0.00285 0.00000 -0.03236 -0.03174 2.64359 D81 0.00440 -0.00037 0.00000 -0.00206 -0.00215 0.00225 D82 -1.98427 -0.00022 0.00000 0.00274 0.00314 -1.98113 D83 0.00497 0.00054 0.00000 0.00687 0.00713 0.01210 D84 2.82037 -0.00422 0.00000 -0.05038 -0.05229 2.76808 D85 2.21600 -0.00201 0.00000 -0.00684 -0.00703 2.20897 D86 -1.40187 -0.00591 0.00000 -0.04683 -0.04748 -1.44935 D87 1.98304 0.00210 0.00000 0.00708 0.00682 1.98986 D88 -0.01193 0.00005 0.00000 -0.00362 -0.00373 -0.01566 D89 -2.79850 0.00420 0.00000 0.04199 0.04315 -2.75535 Item Value Threshold Converged? Maximum Force 0.017699 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.152141 0.001800 NO RMS Displacement 0.032775 0.001200 NO Predicted change in Energy=-1.026747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081672 0.683493 -0.695026 2 6 0 1.181096 1.363291 0.098471 3 6 0 1.141992 -1.362812 0.133005 4 6 0 2.064096 -0.729859 -0.676452 5 1 0 2.650125 1.201175 -1.464208 6 1 0 1.045393 2.437584 -0.021002 7 1 0 0.976042 -2.435112 0.039497 8 1 0 2.618066 -1.282098 -1.431826 9 6 0 0.713874 -0.752191 1.447792 10 1 0 1.405000 -1.113665 2.226283 11 1 0 -0.276595 -1.136786 1.728478 12 6 0 0.725725 0.799144 1.424084 13 1 0 1.411052 1.172926 2.202020 14 1 0 -0.262486 1.207720 1.678857 15 6 0 -2.424848 0.016208 0.322535 16 6 0 -0.696694 0.675485 -1.001002 17 6 0 -0.697194 -0.705514 -0.971135 18 1 0 -3.467755 0.011747 -0.024090 19 1 0 -0.344536 1.370392 -1.738197 20 1 0 -0.361603 -1.433942 -1.683770 21 1 0 -2.351535 0.040231 1.416758 22 8 0 -1.757949 -1.149535 -0.174292 23 8 0 -1.752431 1.157420 -0.223975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379420 0.000000 3 C 2.399166 2.726602 0.000000 4 C 1.413583 2.400307 1.380625 0.000000 5 H 1.087555 2.150882 3.376327 2.166306 0.000000 6 H 2.145931 1.089401 3.804742 3.391175 2.487311 7 H 3.389342 3.804391 1.089087 2.145771 4.276245 8 H 2.166597 3.377096 2.152674 1.087401 2.483691 9 C 2.919542 2.552298 1.511558 2.517143 4.005552 10 H 3.495955 3.273076 2.124396 3.001264 4.530843 11 H 3.840340 3.321471 2.146861 3.380549 4.921889 12 C 2.518451 1.510919 2.552296 2.922557 3.493877 13 H 3.013660 2.124626 3.283775 3.511788 3.870055 14 H 3.377160 2.146101 3.312076 3.835971 4.285114 15 C 4.667914 3.855862 3.828833 4.658885 5.509260 16 C 2.795175 2.282107 2.970083 3.114850 3.419373 17 C 3.118921 2.991986 2.243607 2.777077 3.883700 18 H 5.630056 4.842881 4.812885 5.619335 6.396650 19 H 2.728832 2.387667 3.630643 3.367472 3.011927 20 H 3.380938 3.657980 2.359350 2.719272 4.007812 21 H 4.952447 3.995979 3.977597 4.946955 5.887644 22 O 4.286472 3.876426 2.923966 3.877669 5.159538 23 O 3.891895 2.958367 3.854438 4.281640 4.574122 6 7 8 9 10 6 H 0.000000 7 H 4.873565 0.000000 8 H 4.277822 2.488067 0.000000 9 C 3.527311 2.210034 3.492699 0.000000 10 H 4.217935 2.590803 3.857675 1.101982 0.000000 11 H 4.193382 2.471316 4.288088 1.098967 1.753883 12 C 2.207928 3.527060 4.008584 1.551561 2.182607 13 H 2.583582 4.228909 4.548501 2.181969 2.286727 14 H 2.472374 4.182305 4.916617 2.201799 2.910156 15 C 4.245427 4.201801 5.494940 3.421727 4.423641 16 C 2.664632 3.681915 3.873678 3.166157 4.246591 17 C 3.717314 2.610097 3.396415 2.800804 3.848283 18 H 5.123787 5.073311 6.379104 4.498451 5.484019 19 H 2.453480 4.402952 3.988305 3.971916 4.994849 20 H 4.442201 2.400268 2.994155 3.380550 4.302555 21 H 4.399269 4.370003 5.878768 3.166327 4.012275 22 O 4.555178 3.028715 4.555049 2.983110 3.970930 23 O 3.083478 4.518879 5.148923 3.538938 4.596842 11 12 13 14 15 11 H 0.000000 12 C 2.201165 0.000000 13 H 2.899511 1.102075 0.000000 14 H 2.345074 1.099274 1.753750 0.000000 15 C 2.814438 3.428193 4.425448 2.816934 0.000000 16 C 3.303160 2.814180 3.866444 2.766487 2.274403 17 C 2.766010 3.166349 4.247605 3.297255 2.275797 18 H 3.817607 4.505826 5.486953 3.821535 1.099010 19 H 4.278831 3.387006 4.318147 3.421908 3.226163 20 H 3.426217 3.978406 5.003741 4.277319 3.222603 21 H 2.405808 3.169468 4.007080 2.407457 1.096939 22 O 2.411452 3.538473 4.591649 3.350704 1.431973 23 O 3.354631 2.997619 3.986642 2.417278 1.432893 16 17 18 19 20 16 C 0.000000 17 C 1.381321 0.000000 18 H 3.012254 3.014526 0.000000 19 H 1.072552 2.241012 3.812947 0.000000 20 H 2.242351 1.072883 3.806932 2.804913 0.000000 21 H 2.997933 2.999168 1.822855 3.968767 3.968159 22 O 2.267247 1.399041 2.072335 3.285356 2.075860 23 O 1.396644 2.267663 2.072403 2.078556 3.283377 21 22 23 21 H 0.000000 22 O 2.073481 0.000000 23 O 2.073412 2.307497 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 -2.077684 -0.688337 -0.722618 2 6 0 -1.187317 -1.363522 0.086191 3 6 0 -1.150878 1.362749 0.108089 4 6 0 -2.061498 0.725103 -0.710632 5 1 0 -2.635321 -1.210212 -1.496868 6 1 0 -1.049154 -2.438259 -0.026259 7 1 0 -0.984548 2.434730 0.011647 8 1 0 -2.605701 1.273215 -1.476044 9 6 0 -0.739995 0.758839 1.431447 10 1 0 -1.441821 1.123456 2.198818 11 1 0 0.246299 1.145644 1.723569 12 6 0 -0.750275 -0.792602 1.415070 13 1 0 -1.445705 -1.163229 2.185514 14 1 0 0.234747 -1.199086 1.685079 15 6 0 2.414200 -0.012237 0.352226 16 6 0 0.704540 -0.679384 -0.991235 17 6 0 0.703525 0.701742 -0.968031 18 1 0 3.461671 -0.008538 0.019641 19 1 0 0.362891 -1.378139 -1.729737 20 1 0 0.376965 1.426438 -1.688622 21 1 0 2.326192 -0.031054 1.445467 22 8 0 1.753106 1.150519 -0.159145 23 8 0 1.750116 -1.156653 -0.197762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9135826 1.0494248 0.9784767 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 655.4938582975 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= 9.15D-04 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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002253 0.006508 -0.000473 Ang= 0.79 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) = -500.484555744 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008185148 -0.006471931 0.001307805 2 6 -0.003024145 0.001692738 0.001069272 3 6 -0.002752938 -0.001324840 0.000880928 4 6 0.008618899 0.006249464 0.001374455 5 1 -0.000795272 0.000685711 -0.000753754 6 1 0.002586168 0.000174305 0.000234546 7 1 0.003042744 -0.000558260 0.000929911 8 1 -0.000851645 -0.000689515 -0.000810953 9 6 0.000260674 -0.002965410 0.004238071 10 1 -0.001115503 0.000586498 -0.001354461 11 1 0.002550885 -0.000204808 -0.000912344 12 6 0.000214757 0.002961662 0.004038845 13 1 -0.001156867 -0.000562618 -0.001279090 14 1 0.002566770 0.000113158 -0.000895265 15 6 0.006591873 -0.000154532 -0.007120061 16 6 -0.003648716 0.006047227 0.004621697 17 6 -0.004270482 -0.006373850 0.005321629 18 1 -0.000747659 0.000084760 0.003226992 19 1 -0.003755102 -0.002786621 -0.005547604 20 1 -0.004083230 0.003285466 -0.006266049 21 1 -0.002740753 0.000001634 -0.000406819 22 8 -0.002885254 0.004975473 -0.001130194 23 8 -0.002790352 -0.004765711 -0.000767558 ------------------------------------------------------------------- Cartesian Forces: Max 0.008618899 RMS 0.003403634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298118 RMS 0.001491044 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 --- -0.02905 0.00114 0.00119 0.00417 0.00629 Eigenvalues --- 0.00790 0.01103 0.01176 0.01212 0.01305 Eigenvalues --- 0.01523 0.01977 0.02113 0.02597 0.03034 Eigenvalues --- 0.03218 0.03595 0.03852 0.03973 0.04190 Eigenvalues --- 0.05250 0.05645 0.05960 0.06411 0.07034 Eigenvalues --- 0.07398 0.07920 0.08025 0.09090 0.09287 Eigenvalues --- 0.09804 0.10098 0.10438 0.11130 0.11770 Eigenvalues --- 0.11798 0.12361 0.14990 0.17453 0.18737 Eigenvalues --- 0.23590 0.25044 0.25876 0.26279 0.28474 Eigenvalues --- 0.28892 0.29809 0.30352 0.30442 0.31352 Eigenvalues --- 0.31779 0.32388 0.32566 0.33592 0.34516 Eigenvalues --- 0.35064 0.35630 0.36153 0.36213 0.37584 Eigenvalues --- 0.43192 0.45851 0.46955 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.49018 -0.45196 0.24092 -0.22360 0.20067 D84 D74 D89 A52 R7 1 -0.18285 -0.17474 0.16709 -0.14813 -0.14046 RFO step: Lambda0=6.411086182D-06 Lambda=-5.65606560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.02426578 RMS(Int)= 0.00058106 Iteration 2 RMS(Cart)= 0.00040535 RMS(Int)= 0.00033303 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00033303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60673 0.00524 0.00000 0.00859 0.00863 2.61536 R2 2.67129 -0.00443 0.00000 -0.00674 -0.00667 2.66462 R3 2.05518 0.00044 0.00000 0.00120 0.00120 2.05638 R4 2.05867 -0.00018 0.00000 -0.00050 -0.00050 2.05817 R5 2.85522 0.00105 0.00000 0.00506 0.00506 2.86029 R6 4.31256 0.00478 0.00000 0.05490 0.05446 4.36701 R7 4.51204 0.00498 0.00000 0.15225 0.15275 4.66478 R8 2.60900 0.00530 0.00000 0.00801 0.00805 2.61705 R9 2.05808 -0.00025 0.00000 -0.00050 -0.00043 2.05764 R10 2.85643 0.00096 0.00000 0.00473 0.00468 2.86111 R11 4.23980 0.00401 0.00000 0.06140 0.06087 4.30067 R12 4.45853 0.00317 0.00000 0.13335 0.13326 4.59178 R13 2.05489 0.00048 0.00000 0.00132 0.00132 2.05621 R14 4.53585 0.00292 0.00000 0.16902 0.16950 4.70535 R15 2.08244 -0.00185 0.00000 -0.00487 -0.00487 2.07757 R16 2.07675 -0.00246 0.00000 -0.00509 -0.00509 2.07165 R17 2.93203 0.00207 0.00000 0.01012 0.01006 2.94209 R18 2.08262 -0.00181 0.00000 -0.00482 -0.00482 2.07780 R19 2.07733 -0.00247 0.00000 -0.00526 -0.00526 2.07207 R20 2.07683 -0.00031 0.00000 0.00095 0.00095 2.07778 R21 2.07291 -0.00059 0.00000 0.00092 0.00092 2.07383 R22 2.70604 -0.00326 0.00000 -0.01079 -0.01099 2.69505 R23 2.70778 -0.00330 0.00000 -0.01129 -0.01147 2.69630 R24 2.61032 0.00161 0.00000 0.00561 0.00583 2.61615 R25 2.02683 -0.00009 0.00000 0.00373 0.00372 2.03055 R26 2.63927 -0.00163 0.00000 -0.00690 -0.00681 2.63246 R27 2.02745 0.00005 0.00000 0.00298 0.00297 2.03042 R28 2.64380 -0.00168 0.00000 -0.00860 -0.00853 2.63527 A1 2.06810 -0.00005 0.00000 -0.00002 -0.00009 2.06801 A2 2.11006 -0.00073 0.00000 -0.00820 -0.00824 2.10183 A3 2.08486 0.00056 0.00000 0.00434 0.00422 2.08908 A4 2.09927 -0.00073 0.00000 -0.01221 -0.01266 2.08662 A5 2.11466 -0.00031 0.00000 -0.00808 -0.00825 2.10641 A6 1.68256 0.00205 0.00000 0.02749 0.02730 1.70986 A7 1.54692 0.00127 0.00000 0.01938 0.01972 1.56665 A8 2.01183 0.00035 0.00000 0.00614 0.00589 2.01772 A9 1.71315 -0.00005 0.00000 0.01608 0.01623 1.72938 A10 1.40313 0.00080 0.00000 0.02963 0.02994 1.43306 A11 1.63300 -0.00014 0.00000 -0.00478 -0.00455 1.62845 A12 2.07536 -0.00042 0.00000 -0.01277 -0.01308 2.06228 A13 2.09765 -0.00091 0.00000 -0.01115 -0.01157 2.08609 A14 2.11057 -0.00027 0.00000 -0.00766 -0.00777 2.10279 A15 1.69578 0.00204 0.00000 0.02764 0.02738 1.72316 A16 1.55879 0.00127 0.00000 0.02136 0.02147 1.58026 A17 2.01448 0.00065 0.00000 0.00601 0.00592 2.02039 A18 1.69238 -0.00052 0.00000 0.01336 0.01344 1.70582 A19 1.64841 -0.00014 0.00000 -0.00685 -0.00663 1.64179 A20 2.09609 -0.00026 0.00000 -0.01490 -0.01488 2.08121 A21 2.06506 -0.00007 0.00000 0.00002 -0.00006 2.06501 A22 2.08554 0.00053 0.00000 0.00406 0.00395 2.08948 A23 2.11146 -0.00070 0.00000 -0.00814 -0.00818 2.10327 A24 1.88004 0.00021 0.00000 0.00047 0.00045 1.88050 A25 1.91352 -0.00052 0.00000 -0.00244 -0.00239 1.91113 A26 1.96975 -0.00052 0.00000 -0.00256 -0.00262 1.96714 A27 1.84421 -0.00014 0.00000 0.00127 0.00126 1.84547 A28 1.91132 0.00028 0.00000 -0.00168 -0.00165 1.90967 A29 1.93981 0.00070 0.00000 0.00506 0.00505 1.94486 A30 1.97038 -0.00045 0.00000 -0.00230 -0.00229 1.96809 A31 1.88100 0.00024 0.00000 0.00051 0.00053 1.88153 A32 1.91293 -0.00057 0.00000 -0.00262 -0.00264 1.91029 A33 1.91036 0.00020 0.00000 -0.00178 -0.00179 1.90857 A34 1.94037 0.00074 0.00000 0.00546 0.00546 1.94583 A35 1.84353 -0.00014 0.00000 0.00078 0.00079 1.84432 A36 1.95857 -0.00296 0.00000 -0.02920 -0.02919 1.92938 A37 1.90627 0.00044 0.00000 0.00768 0.00755 1.91382 A38 1.90525 0.00046 0.00000 0.00783 0.00771 1.91296 A39 1.91006 0.00044 0.00000 0.00553 0.00567 1.91573 A40 1.90885 0.00039 0.00000 0.00592 0.00606 1.91491 A41 1.87286 0.00142 0.00000 0.00366 0.00343 1.87628 A42 1.86628 -0.00079 0.00000 -0.00421 -0.00426 1.86202 A43 1.82342 0.00311 0.00000 0.02229 0.02225 1.84567 A44 2.29525 -0.00237 0.00000 -0.04192 -0.04278 2.25247 A45 1.90994 -0.00070 0.00000 -0.00329 -0.00356 1.90638 A46 1.98999 0.00209 0.00000 0.01295 0.01093 2.00092 A47 1.87889 -0.00017 0.00000 -0.00535 -0.00520 1.87369 A48 1.82167 0.00271 0.00000 0.02304 0.02283 1.84450 A49 2.29737 -0.00204 0.00000 -0.03994 -0.04033 2.25704 A50 1.90698 -0.00072 0.00000 -0.00168 -0.00182 1.90517 A51 1.98231 0.00192 0.00000 0.01459 0.01309 1.99540 A52 1.55143 -0.00004 0.00000 -0.04086 -0.04090 1.51053 A53 1.86748 0.00001 0.00000 0.00019 0.00033 1.86781 A54 1.86722 -0.00002 0.00000 0.00054 0.00074 1.86795 D1 -2.95164 -0.00034 0.00000 -0.02147 -0.02106 -2.97270 D2 0.56435 0.00175 0.00000 0.02168 0.02164 0.58599 D3 -1.14789 0.00070 0.00000 0.01173 0.01178 -1.13611 D4 -1.58960 0.00147 0.00000 0.02660 0.02682 -1.56278 D5 -0.02562 -0.00141 0.00000 -0.04139 -0.04107 -0.06669 D6 -2.79282 0.00068 0.00000 0.00176 0.00163 -2.79119 D7 1.77813 -0.00037 0.00000 -0.00819 -0.00823 1.76990 D8 1.33642 0.00040 0.00000 0.00668 0.00681 1.34323 D9 0.00363 0.00001 0.00000 -0.00150 -0.00147 0.00216 D10 2.92804 -0.00131 0.00000 -0.02309 -0.02332 2.90473 D11 -2.92558 0.00122 0.00000 0.01970 0.01996 -2.90561 D12 -0.00116 -0.00010 0.00000 -0.00188 -0.00189 -0.00305 D13 -0.52971 -0.00156 0.00000 -0.01869 -0.01868 -0.54839 D14 1.58215 -0.00143 0.00000 -0.02201 -0.02199 1.56016 D15 -2.70291 -0.00177 0.00000 -0.02216 -0.02214 -2.72506 D16 2.96864 0.00065 0.00000 0.02598 0.02604 2.99468 D17 -1.20268 0.00077 0.00000 0.02265 0.02273 -1.17995 D18 0.79544 0.00044 0.00000 0.02250 0.02258 0.81801 D19 1.21015 0.00072 0.00000 0.00944 0.00924 1.21939 D20 -2.96118 0.00085 0.00000 0.00611 0.00593 -2.95525 D21 -0.96306 0.00051 0.00000 0.00596 0.00578 -0.95728 D22 1.34795 -0.00035 0.00000 -0.00813 -0.00803 1.33993 D23 -2.82337 -0.00022 0.00000 -0.01145 -0.01134 -2.83471 D24 -0.82525 -0.00056 0.00000 -0.01160 -0.01149 -0.83674 D25 1.00145 -0.00070 0.00000 -0.00763 -0.00759 0.99385 D26 3.02532 -0.00038 0.00000 -0.00284 -0.00313 3.02219 D27 3.12926 -0.00098 0.00000 -0.01014 -0.00981 3.11945 D28 -1.13006 -0.00066 0.00000 -0.00534 -0.00535 -1.13540 D29 -1.12641 -0.00065 0.00000 -0.00254 -0.00240 -1.12881 D30 0.89746 -0.00034 0.00000 0.00225 0.00207 0.89952 D31 2.94757 -0.00032 0.00000 0.01784 0.01727 2.96484 D32 0.02652 0.00086 0.00000 0.03815 0.03771 0.06423 D33 -0.57735 -0.00180 0.00000 -0.01985 -0.01988 -0.59723 D34 2.78478 -0.00062 0.00000 0.00046 0.00056 2.78535 D35 1.16060 -0.00074 0.00000 -0.01236 -0.01250 1.14810 D36 -1.76046 0.00044 0.00000 0.00796 0.00795 -1.75251 D37 1.60903 -0.00131 0.00000 -0.02590 -0.02593 1.58309 D38 -1.31203 -0.00013 0.00000 -0.00559 -0.00549 -1.31752 D39 -1.55768 0.00140 0.00000 0.02242 0.02236 -1.53531 D40 2.72680 0.00172 0.00000 0.02192 0.02186 2.74867 D41 0.55433 0.00157 0.00000 0.01902 0.01898 0.57331 D42 1.21785 -0.00033 0.00000 -0.01699 -0.01697 1.20088 D43 -0.78086 -0.00001 0.00000 -0.01748 -0.01747 -0.79832 D44 -2.95333 -0.00016 0.00000 -0.02038 -0.02035 -2.97368 D45 2.96116 -0.00088 0.00000 -0.00447 -0.00427 2.95689 D46 0.96245 -0.00056 0.00000 -0.00496 -0.00477 0.95769 D47 -1.21002 -0.00071 0.00000 -0.00786 -0.00765 -1.21767 D48 2.81726 0.00002 0.00000 0.01073 0.01061 2.82787 D49 0.81856 0.00034 0.00000 0.01023 0.01011 0.82867 D50 -1.35391 0.00019 0.00000 0.00733 0.00723 -1.34669 D51 -1.00224 0.00067 0.00000 0.01372 0.01370 -0.98853 D52 -3.02744 0.00026 0.00000 0.00694 0.00710 -3.02034 D53 -3.12680 0.00127 0.00000 0.01612 0.01592 -3.11087 D54 1.13118 0.00086 0.00000 0.00935 0.00932 1.14050 D55 1.12635 0.00071 0.00000 0.00924 0.00911 1.13547 D56 -0.89885 0.00031 0.00000 0.00246 0.00251 -0.89634 D57 0.78379 0.00114 0.00000 -0.00319 -0.00273 0.78106 D58 -0.01407 0.00001 0.00000 -0.00057 -0.00052 -0.01459 D59 -2.10916 -0.00014 0.00000 0.00151 0.00154 -2.10763 D60 2.14406 -0.00051 0.00000 -0.00156 -0.00154 2.14252 D61 2.08005 0.00013 0.00000 -0.00281 -0.00278 2.07728 D62 -0.01504 -0.00002 0.00000 -0.00072 -0.00072 -0.01576 D63 -2.04500 -0.00039 0.00000 -0.00380 -0.00380 -2.04880 D64 -2.17209 0.00054 0.00000 0.00069 0.00073 -2.17135 D65 2.01601 0.00040 0.00000 0.00278 0.00279 2.01879 D66 -0.01396 0.00002 0.00000 -0.00030 -0.00029 -0.01424 D67 2.08597 0.00185 0.00000 0.03684 0.03692 2.12289 D68 -2.04680 -0.00126 0.00000 0.00913 0.00921 -2.03760 D69 0.02276 0.00027 0.00000 0.02132 0.02160 0.04436 D70 -2.08530 -0.00193 0.00000 -0.03822 -0.03830 -2.12361 D71 2.04891 0.00119 0.00000 -0.01089 -0.01096 2.03795 D72 -0.02143 -0.00036 0.00000 -0.02281 -0.02309 -0.04452 D73 -0.00072 0.00000 0.00000 -0.00368 -0.00361 -0.00433 D74 -1.67421 0.00132 0.00000 -0.03907 -0.03836 -1.71257 D75 1.96764 0.00272 0.00000 0.01967 0.01949 1.98712 D76 1.65209 -0.00109 0.00000 0.05029 0.04932 1.70141 D77 -0.02139 0.00022 0.00000 0.01490 0.01457 -0.00682 D78 -2.66273 0.00163 0.00000 0.07364 0.07242 -2.59032 D79 -1.96611 -0.00288 0.00000 -0.02588 -0.02560 -1.99172 D80 2.64359 -0.00157 0.00000 -0.06127 -0.06036 2.58323 D81 0.00225 -0.00016 0.00000 -0.00253 -0.00251 -0.00026 D82 -1.98113 -0.00004 0.00000 0.01089 0.01117 -1.96996 D83 0.01210 0.00031 0.00000 0.01581 0.01593 0.02802 D84 2.76808 -0.00233 0.00000 -0.06148 -0.06263 2.70545 D85 2.20897 -0.00065 0.00000 0.01435 0.01342 2.22239 D86 -1.44935 -0.00273 0.00000 -0.05065 -0.05101 -1.50036 D87 1.98986 0.00080 0.00000 -0.00708 -0.00715 1.98271 D88 -0.01566 -0.00005 0.00000 -0.01181 -0.01196 -0.02762 D89 -2.75535 0.00217 0.00000 0.05165 0.05248 -2.70287 Item Value Threshold Converged? Maximum Force 0.005298 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.107423 0.001800 NO RMS Displacement 0.024242 0.001200 NO Predicted change in Energy=-3.112915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113722 0.682347 -0.676883 2 6 0 1.192489 1.363079 0.099877 3 6 0 1.156742 -1.363567 0.133746 4 6 0 2.097211 -0.727502 -0.659252 5 1 0 2.680925 1.205265 -1.444341 6 1 0 1.081920 2.440158 -0.017999 7 1 0 1.013970 -2.438858 0.039001 8 1 0 2.649292 -1.282908 -1.414694 9 6 0 0.727172 -0.756423 1.452514 10 1 0 1.419762 -1.114466 2.227636 11 1 0 -0.258590 -1.146793 1.731255 12 6 0 0.736724 0.800255 1.428969 13 1 0 1.421912 1.172196 2.204292 14 1 0 -0.247726 1.211817 1.681499 15 6 0 -2.448748 0.019065 0.314463 16 6 0 -0.721586 0.677352 -0.998516 17 6 0 -0.723966 -0.706687 -0.966613 18 1 0 -3.500909 0.014396 -0.004699 19 1 0 -0.401382 1.335903 -1.784881 20 1 0 -0.412549 -1.405601 -1.720925 21 1 0 -2.378503 0.045236 1.409324 22 8 0 -1.791356 -1.144563 -0.183258 23 8 0 -1.786017 1.155600 -0.237710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383988 0.000000 3 C 2.399728 2.727091 0.000000 4 C 1.410056 2.401110 1.384885 0.000000 5 H 1.088188 2.150571 3.378222 2.166258 0.000000 6 H 2.142112 1.089137 3.807486 3.387638 2.473101 7 H 3.385833 3.806613 1.088858 2.142360 4.273017 8 H 2.166433 3.378972 2.152180 1.088101 2.488551 9 C 2.920088 2.557037 1.514035 2.517419 4.007136 10 H 3.485161 3.273720 2.124995 2.990451 4.522730 11 H 3.843533 3.326633 2.145272 3.382326 4.925174 12 C 2.518856 1.513598 2.556589 2.923291 3.492829 13 H 3.003285 2.125473 3.284444 3.502108 3.859887 14 H 3.379162 2.144441 3.316726 3.839114 4.283446 15 C 4.715808 3.887291 3.865733 4.708633 5.551037 16 C 2.853496 2.310924 2.995912 3.167701 3.471963 17 C 3.172669 3.015648 2.275818 2.837947 3.934090 18 H 5.694038 4.884452 4.859184 5.684875 6.458003 19 H 2.824985 2.468497 3.660058 3.430401 3.103812 20 H 3.439709 3.681991 2.429866 2.808178 4.057425 21 H 4.993821 4.025338 4.013700 4.990806 5.923418 22 O 4.339459 3.907911 2.973170 3.939729 5.207045 23 O 3.952822 3.004748 3.891532 4.336269 4.627309 6 7 8 9 10 6 H 0.000000 7 H 4.879823 0.000000 8 H 4.274183 2.474617 0.000000 9 C 3.536437 2.216046 3.491792 0.000000 10 H 4.218099 2.590136 3.847945 1.099404 0.000000 11 H 4.209878 2.480437 4.286176 1.096272 1.750516 12 C 2.214081 3.535638 4.010475 1.556886 2.184163 13 H 2.581065 4.230203 4.542142 2.183439 2.286782 14 H 2.482957 4.197273 4.919632 2.208354 2.913824 15 C 4.293930 4.255313 5.538514 3.461649 4.462118 16 C 2.705833 3.714750 3.921562 3.187814 4.266619 17 C 3.750163 2.651811 3.451330 2.821427 3.868472 18 H 5.185250 5.138532 6.441744 4.538095 5.520023 19 H 2.557623 4.424771 4.037552 4.016490 5.041941 20 H 4.463548 2.489963 3.079562 3.433819 4.362712 21 H 4.443808 4.422373 5.917581 3.207762 4.054794 22 O 4.597092 3.097492 4.610307 3.028100 4.015544 23 O 3.150146 4.564716 5.196497 3.581733 4.637688 11 12 13 14 15 11 H 0.000000 12 C 2.207493 0.000000 13 H 2.902682 1.099522 0.000000 14 H 2.359160 1.096493 1.750021 0.000000 15 C 2.857152 3.464046 4.459056 2.852357 0.000000 16 C 3.315648 2.834511 3.885541 2.773567 2.267233 17 C 2.772861 3.184855 4.264931 3.304536 2.267762 18 H 3.856752 4.542083 5.518543 3.854904 1.099513 19 H 4.306668 3.451237 4.389158 3.472003 3.214502 20 H 3.465290 4.013535 5.041589 4.295874 3.212256 21 H 2.453284 3.205476 4.042916 2.444422 1.097424 22 O 2.452496 3.573904 4.625242 3.378260 1.426157 23 O 3.392768 3.044390 4.031682 2.460257 1.426822 16 17 18 19 20 16 C 0.000000 17 C 1.384409 0.000000 18 H 3.025198 3.025996 0.000000 19 H 1.074519 2.223915 3.810840 0.000000 20 H 2.226224 1.074453 3.807859 2.742273 0.000000 21 H 2.990424 2.991314 1.805605 3.972125 3.970940 22 O 2.264604 1.394526 2.073076 3.263425 2.081746 23 O 1.393040 2.264369 2.073041 2.084097 3.262835 21 22 23 21 H 0.000000 22 O 2.072844 0.000000 23 O 2.072841 2.300815 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 -2.104866 -0.693414 -0.724177 2 6 0 -1.200906 -1.364313 0.080914 3 6 0 -1.171870 1.362612 0.088826 4 6 0 -2.091827 0.716576 -0.720014 5 1 0 -2.652517 -1.225163 -1.499724 6 1 0 -1.085235 -2.442225 -0.023709 7 1 0 -1.029209 2.437265 -0.013062 8 1 0 -2.626978 1.263249 -1.493788 9 6 0 -0.772487 0.769416 1.423335 10 1 0 -1.484096 1.133357 2.178218 11 1 0 0.205518 1.164852 1.721579 12 6 0 -0.778111 -0.787437 1.414869 13 1 0 -1.480746 -1.153422 2.177303 14 1 0 0.200940 -1.194151 1.694761 15 6 0 2.431281 -0.009549 0.368775 16 6 0 0.737274 -0.684772 -0.978356 17 6 0 0.735902 0.699515 -0.960009 18 1 0 3.490725 -0.005480 0.074682 19 1 0 0.437295 -1.351742 -1.765601 20 1 0 0.441010 1.390276 -1.728342 21 1 0 2.335062 -0.025187 1.461861 22 8 0 1.783403 1.147582 -0.155844 23 8 0 1.784333 -1.153011 -0.187800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9174180 1.0252802 0.9573610 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 652.4274236453 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= 9.92D-04 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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002454 0.004281 -0.000633 Ang= 0.57 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) = -500.487787440 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002387064 -0.001768598 0.000720060 2 6 -0.000211135 0.000305076 0.000483700 3 6 -0.000165808 -0.000233969 0.000408233 4 6 0.002512864 0.001752502 0.000758630 5 1 -0.000264260 0.000117810 -0.000232827 6 1 0.000935649 0.000111085 0.000344430 7 1 0.001526290 -0.000441586 0.001033593 8 1 -0.000292172 -0.000123489 -0.000255648 9 6 0.000073882 -0.000715546 0.001017001 10 1 -0.000184356 0.000169223 -0.000295612 11 1 0.000597909 -0.000039352 -0.000198327 12 6 0.000090080 0.000711007 0.000955576 13 1 -0.000208986 -0.000128797 -0.000284933 14 1 0.000566170 -0.000000252 -0.000191444 15 6 0.001381528 -0.000000643 -0.001894184 16 6 -0.000890337 0.001803301 0.001424652 17 6 -0.000923690 -0.002291331 0.001963882 18 1 -0.000207247 0.000023170 0.000878560 19 1 -0.001773345 -0.000780106 -0.002429335 20 1 -0.002370359 0.001342960 -0.003283076 21 1 -0.000449816 -0.000005071 -0.000018356 22 8 -0.001123922 0.001281513 -0.000549154 23 8 -0.001006005 -0.001088907 -0.000355422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283076 RMS 0.001108537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190533 RMS 0.000482248 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 --- -0.02904 0.00113 0.00119 0.00415 0.00632 Eigenvalues --- 0.00794 0.01100 0.01183 0.01217 0.01293 Eigenvalues --- 0.01512 0.01959 0.02112 0.02594 0.03032 Eigenvalues --- 0.03190 0.03595 0.03850 0.03971 0.04173 Eigenvalues --- 0.05204 0.05630 0.05890 0.06382 0.07033 Eigenvalues --- 0.07378 0.07918 0.08020 0.09052 0.09274 Eigenvalues --- 0.09792 0.10090 0.10436 0.11127 0.11754 Eigenvalues --- 0.11784 0.12341 0.14974 0.17441 0.18684 Eigenvalues --- 0.23584 0.25038 0.25873 0.26268 0.28431 Eigenvalues --- 0.28863 0.29808 0.30346 0.30440 0.31352 Eigenvalues --- 0.31770 0.32374 0.32566 0.33586 0.34484 Eigenvalues --- 0.35063 0.35590 0.36150 0.36209 0.37570 Eigenvalues --- 0.43181 0.45835 0.46925 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.49529 -0.45812 0.23186 -0.21624 0.19333 D84 D74 D89 R12 R7 1 -0.18365 -0.16902 0.16783 -0.14795 -0.14656 RFO step: Lambda0=7.943194004D-06 Lambda=-1.38398609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02010819 RMS(Int)= 0.00044107 Iteration 2 RMS(Cart)= 0.00041424 RMS(Int)= 0.00021795 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61536 0.00130 0.00000 0.00353 0.00355 2.61891 R2 2.66462 -0.00137 0.00000 -0.00343 -0.00338 2.66124 R3 2.05638 0.00008 0.00000 0.00028 0.00028 2.05666 R4 2.05817 -0.00002 0.00000 -0.00010 -0.00010 2.05808 R5 2.86029 0.00022 0.00000 0.00204 0.00203 2.86231 R6 4.36701 0.00173 0.00000 0.03255 0.03239 4.39941 R7 4.66478 0.00219 0.00000 0.11063 0.11083 4.77561 R8 2.61705 0.00132 0.00000 0.00344 0.00348 2.62053 R9 2.05764 -0.00009 0.00000 0.00023 0.00021 2.05786 R10 2.86111 0.00022 0.00000 0.00228 0.00227 2.86338 R11 4.30067 0.00147 0.00000 0.03869 0.03824 4.33891 R12 4.59178 0.00162 0.00000 0.12925 0.12923 4.72101 R13 2.05621 0.00009 0.00000 0.00032 0.00032 2.05653 R14 4.70535 0.00164 0.00000 0.17950 0.17983 4.88518 R15 2.07757 -0.00038 0.00000 -0.00102 -0.00102 2.07655 R16 2.07165 -0.00057 0.00000 -0.00137 -0.00137 2.07029 R17 2.94209 0.00038 0.00000 0.00309 0.00306 2.94515 R18 2.07780 -0.00037 0.00000 -0.00102 -0.00102 2.07678 R19 2.07207 -0.00055 0.00000 -0.00147 -0.00147 2.07061 R20 2.07778 -0.00006 0.00000 -0.00091 -0.00091 2.07687 R21 2.07383 -0.00005 0.00000 0.00126 0.00126 2.07509 R22 2.69505 -0.00067 0.00000 -0.00244 -0.00262 2.69243 R23 2.69630 -0.00073 0.00000 -0.00279 -0.00298 2.69332 R24 2.61615 0.00071 0.00000 0.00581 0.00601 2.62216 R25 2.03055 0.00021 0.00000 0.00408 0.00408 2.03463 R26 2.63246 -0.00024 0.00000 -0.00150 -0.00144 2.63102 R27 2.03042 0.00018 0.00000 0.00398 0.00403 2.03445 R28 2.63527 -0.00026 0.00000 -0.00187 -0.00178 2.63349 A1 2.06801 0.00001 0.00000 0.00041 0.00039 2.06840 A2 2.10183 -0.00017 0.00000 -0.00281 -0.00281 2.09902 A3 2.08908 0.00009 0.00000 0.00120 0.00119 2.09027 A4 2.08662 -0.00016 0.00000 -0.00469 -0.00482 2.08180 A5 2.10641 -0.00016 0.00000 -0.00427 -0.00433 2.10208 A6 1.70986 0.00069 0.00000 0.01271 0.01258 1.72244 A7 1.56665 0.00047 0.00000 0.01106 0.01112 1.57777 A8 2.01772 0.00005 0.00000 -0.00016 -0.00026 2.01746 A9 1.72938 0.00003 0.00000 0.01153 0.01153 1.74091 A10 1.43306 0.00032 0.00000 0.01990 0.02003 1.45310 A11 1.62845 -0.00006 0.00000 -0.00179 -0.00162 1.62683 A12 2.06228 -0.00015 0.00000 -0.00891 -0.00900 2.05328 A13 2.08609 -0.00021 0.00000 -0.00467 -0.00497 2.08112 A14 2.10279 -0.00017 0.00000 -0.00484 -0.00490 2.09789 A15 1.72316 0.00070 0.00000 0.01113 0.01094 1.73409 A16 1.58026 0.00048 0.00000 0.00859 0.00873 1.58899 A17 2.02039 0.00016 0.00000 -0.00227 -0.00234 2.01805 A18 1.70582 -0.00012 0.00000 0.02076 0.02073 1.72655 A19 1.64179 -0.00006 0.00000 -0.00292 -0.00275 1.63904 A20 2.08121 -0.00011 0.00000 -0.01115 -0.01133 2.06988 A21 2.06501 0.00001 0.00000 0.00080 0.00081 2.06581 A22 2.08948 0.00008 0.00000 0.00112 0.00109 2.09057 A23 2.10327 -0.00017 0.00000 -0.00302 -0.00302 2.10026 A24 1.88050 0.00005 0.00000 -0.00114 -0.00114 1.87935 A25 1.91113 -0.00011 0.00000 -0.00010 -0.00012 1.91101 A26 1.96714 -0.00012 0.00000 -0.00003 -0.00001 1.96713 A27 1.84547 -0.00002 0.00000 -0.00030 -0.00029 1.84517 A28 1.90967 0.00002 0.00000 -0.00172 -0.00170 1.90797 A29 1.94486 0.00018 0.00000 0.00312 0.00308 1.94794 A30 1.96809 -0.00011 0.00000 -0.00076 -0.00074 1.96735 A31 1.88153 0.00004 0.00000 -0.00078 -0.00079 1.88074 A32 1.91029 -0.00010 0.00000 -0.00002 -0.00003 1.91026 A33 1.90857 0.00002 0.00000 -0.00109 -0.00107 1.90750 A34 1.94583 0.00018 0.00000 0.00279 0.00276 1.94859 A35 1.84432 -0.00002 0.00000 -0.00023 -0.00022 1.84409 A36 1.92938 -0.00066 0.00000 -0.00809 -0.00810 1.92129 A37 1.91382 0.00010 0.00000 0.00224 0.00235 1.91617 A38 1.91296 0.00010 0.00000 0.00250 0.00259 1.91555 A39 1.91573 0.00003 0.00000 0.00199 0.00216 1.91788 A40 1.91491 0.00003 0.00000 0.00209 0.00228 1.91720 A41 1.87628 0.00043 0.00000 -0.00049 -0.00105 1.87523 A42 1.86202 -0.00029 0.00000 -0.00310 -0.00322 1.85880 A43 1.84567 0.00091 0.00000 0.01409 0.01417 1.85985 A44 2.25247 -0.00079 0.00000 -0.02554 -0.02602 2.22644 A45 1.90638 -0.00018 0.00000 -0.00148 -0.00167 1.90472 A46 2.00092 0.00055 0.00000 -0.00171 -0.00275 1.99817 A47 1.87369 -0.00012 0.00000 -0.00267 -0.00250 1.87119 A48 1.84450 0.00084 0.00000 0.01554 0.01558 1.86008 A49 2.25704 -0.00073 0.00000 -0.03087 -0.03143 2.22561 A50 1.90517 -0.00022 0.00000 -0.00242 -0.00281 1.90235 A51 1.99540 0.00058 0.00000 -0.00047 -0.00197 1.99343 A52 1.51053 -0.00025 0.00000 -0.04927 -0.04927 1.46126 A53 1.86781 -0.00001 0.00000 0.00100 0.00065 1.86846 A54 1.86795 -0.00003 0.00000 0.00040 -0.00002 1.86794 D1 -2.97270 -0.00020 0.00000 -0.01665 -0.01655 -2.98925 D2 0.58599 0.00054 0.00000 0.00838 0.00840 0.59439 D3 -1.13611 0.00022 0.00000 0.00359 0.00356 -1.13255 D4 -1.56278 0.00045 0.00000 0.01311 0.01324 -1.54954 D5 -0.06669 -0.00052 0.00000 -0.02222 -0.02217 -0.08885 D6 -2.79119 0.00022 0.00000 0.00281 0.00278 -2.78840 D7 1.76990 -0.00010 0.00000 -0.00198 -0.00206 1.76784 D8 1.34323 0.00013 0.00000 0.00754 0.00762 1.35085 D9 0.00216 0.00000 0.00000 0.00009 0.00008 0.00224 D10 2.90473 -0.00038 0.00000 -0.00539 -0.00547 2.89926 D11 -2.90561 0.00035 0.00000 0.00617 0.00622 -2.89939 D12 -0.00305 -0.00003 0.00000 0.00069 0.00067 -0.00237 D13 -0.54839 -0.00046 0.00000 -0.00771 -0.00772 -0.55611 D14 1.56016 -0.00048 0.00000 -0.01008 -0.01006 1.55010 D15 -2.72506 -0.00054 0.00000 -0.01078 -0.01076 -2.73581 D16 2.99468 0.00029 0.00000 0.01737 0.01735 3.01203 D17 -1.17995 0.00027 0.00000 0.01500 0.01501 -1.16494 D18 0.81801 0.00022 0.00000 0.01430 0.01431 0.83232 D19 1.21939 0.00028 0.00000 0.00538 0.00529 1.22468 D20 -2.95525 0.00027 0.00000 0.00301 0.00295 -2.95230 D21 -0.95728 0.00021 0.00000 0.00231 0.00225 -0.95503 D22 1.33993 -0.00005 0.00000 -0.00273 -0.00276 1.33717 D23 -2.83471 -0.00007 0.00000 -0.00510 -0.00510 -2.83981 D24 -0.83674 -0.00013 0.00000 -0.00580 -0.00580 -0.84254 D25 0.99385 -0.00025 0.00000 -0.00550 -0.00547 0.98838 D26 3.02219 -0.00015 0.00000 -0.00196 -0.00215 3.02004 D27 3.11945 -0.00022 0.00000 -0.00388 -0.00376 3.11569 D28 -1.13540 -0.00012 0.00000 -0.00034 -0.00044 -1.13584 D29 -1.12881 -0.00018 0.00000 -0.00275 -0.00268 -1.13149 D30 0.89952 -0.00008 0.00000 0.00080 0.00064 0.90017 D31 2.96484 0.00001 0.00000 0.02448 0.02426 2.98910 D32 0.06423 0.00036 0.00000 0.02941 0.02925 0.09348 D33 -0.59723 -0.00054 0.00000 -0.00793 -0.00793 -0.60516 D34 2.78535 -0.00019 0.00000 -0.00300 -0.00294 2.78241 D35 1.14810 -0.00022 0.00000 -0.00571 -0.00568 1.14242 D36 -1.75251 0.00013 0.00000 -0.00077 -0.00069 -1.75320 D37 1.58309 -0.00040 0.00000 -0.01752 -0.01766 1.56543 D38 -1.31752 -0.00005 0.00000 -0.01259 -0.01267 -1.33019 D39 -1.53531 0.00049 0.00000 0.00987 0.00983 -1.52549 D40 2.74867 0.00054 0.00000 0.01088 0.01084 2.75951 D41 0.57331 0.00047 0.00000 0.00692 0.00693 0.58024 D42 1.20088 -0.00013 0.00000 -0.02190 -0.02183 1.17905 D43 -0.79832 -0.00008 0.00000 -0.02089 -0.02081 -0.81914 D44 -2.97368 -0.00015 0.00000 -0.02485 -0.02473 -2.99841 D45 2.95689 -0.00027 0.00000 -0.00045 -0.00034 2.95655 D46 0.95769 -0.00022 0.00000 0.00057 0.00068 0.95836 D47 -1.21767 -0.00029 0.00000 -0.00339 -0.00324 -1.22091 D48 2.82787 0.00004 0.00000 0.01089 0.01079 2.83866 D49 0.82867 0.00009 0.00000 0.01191 0.01180 0.84047 D50 -1.34669 0.00002 0.00000 0.00794 0.00789 -1.33880 D51 -0.98853 0.00027 0.00000 0.00469 0.00462 -0.98391 D52 -3.02034 0.00018 0.00000 0.00113 0.00139 -3.01895 D53 -3.11087 0.00035 0.00000 0.00126 0.00112 -3.10976 D54 1.14050 0.00025 0.00000 -0.00230 -0.00211 1.13839 D55 1.13547 0.00021 0.00000 0.00105 0.00091 1.13638 D56 -0.89634 0.00011 0.00000 -0.00251 -0.00232 -0.89866 D57 0.78106 0.00037 0.00000 -0.00640 -0.00609 0.77497 D58 -0.01459 -0.00001 0.00000 0.00031 0.00030 -0.01429 D59 -2.10763 0.00000 0.00000 0.00254 0.00252 -2.10511 D60 2.14252 -0.00009 0.00000 0.00185 0.00183 2.14435 D61 2.07728 -0.00001 0.00000 -0.00232 -0.00230 2.07497 D62 -0.01576 0.00000 0.00000 -0.00009 -0.00009 -0.01585 D63 -2.04880 -0.00009 0.00000 -0.00079 -0.00078 -2.04958 D64 -2.17135 0.00008 0.00000 -0.00191 -0.00189 -2.17325 D65 2.01879 0.00010 0.00000 0.00032 0.00032 2.01911 D66 -0.01424 0.00001 0.00000 -0.00037 -0.00037 -0.01461 D67 2.12289 0.00060 0.00000 0.06090 0.06086 2.18375 D68 -2.03760 -0.00014 0.00000 0.05358 0.05370 -1.98390 D69 0.04436 0.00017 0.00000 0.05693 0.05704 0.10140 D70 -2.12361 -0.00061 0.00000 -0.05946 -0.05938 -2.18299 D71 2.03795 0.00012 0.00000 -0.05237 -0.05246 1.98550 D72 -0.04452 -0.00018 0.00000 -0.05566 -0.05572 -0.10024 D73 -0.00433 -0.00001 0.00000 0.00064 0.00067 -0.00366 D74 -1.71257 0.00024 0.00000 -0.05072 -0.05022 -1.76279 D75 1.98712 0.00080 0.00000 0.01622 0.01619 2.00332 D76 1.70141 -0.00019 0.00000 0.04441 0.04396 1.74537 D77 -0.00682 0.00007 0.00000 -0.00695 -0.00694 -0.01376 D78 -2.59032 0.00062 0.00000 0.06000 0.05948 -2.53084 D79 -1.99172 -0.00083 0.00000 -0.01346 -0.01336 -2.00508 D80 2.58323 -0.00058 0.00000 -0.06481 -0.06426 2.51898 D81 -0.00026 -0.00002 0.00000 0.00213 0.00216 0.00190 D82 -1.96996 0.00007 0.00000 0.03059 0.03075 -1.93921 D83 0.02802 0.00012 0.00000 0.03352 0.03351 0.06153 D84 2.70545 -0.00085 0.00000 -0.02355 -0.02379 2.68167 D85 2.22239 -0.00019 0.00000 0.02362 0.02296 2.24536 D86 -1.50036 -0.00100 0.00000 -0.04723 -0.04715 -1.54751 D87 1.98271 0.00011 0.00000 -0.03313 -0.03313 1.94958 D88 -0.02762 -0.00008 0.00000 -0.03691 -0.03696 -0.06457 D89 -2.70287 0.00080 0.00000 0.02969 0.03015 -2.67272 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.097867 0.001800 NO RMS Displacement 0.020085 0.001200 NO Predicted change in Energy=-7.695895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129611 0.680912 -0.663412 2 6 0 1.196546 1.362845 0.101434 3 6 0 1.162678 -1.365260 0.136509 4 6 0 2.114007 -0.727151 -0.645025 5 1 0 2.701606 1.204959 -1.426740 6 1 0 1.101599 2.441903 -0.011389 7 1 0 1.042330 -2.444318 0.052800 8 1 0 2.672100 -1.283741 -1.395407 9 6 0 0.726471 -0.757483 1.454187 10 1 0 1.417910 -1.112921 2.230765 11 1 0 -0.257859 -1.151256 1.730345 12 6 0 0.735136 0.800812 1.430134 13 1 0 1.418492 1.172123 2.206610 14 1 0 -0.248444 1.214358 1.679423 15 6 0 -2.449450 0.019773 0.317195 16 6 0 -0.733527 0.679381 -1.006534 17 6 0 -0.735683 -0.707851 -0.975202 18 1 0 -3.514770 0.017277 0.047090 19 1 0 -0.440663 1.317075 -1.823123 20 1 0 -0.455765 -1.381981 -1.766549 21 1 0 -2.337428 0.044126 1.409285 22 8 0 -1.815644 -1.142620 -0.209213 23 8 0 -1.808746 1.154337 -0.260375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385868 0.000000 3 C 2.400344 2.728540 0.000000 4 C 1.408270 2.401462 1.386725 0.000000 5 H 1.088336 2.150686 3.379064 2.165502 0.000000 6 H 2.140801 1.089086 3.810524 3.386645 2.468455 7 H 3.385588 3.810596 1.088971 2.141055 4.273109 8 H 2.165635 3.379676 2.152155 1.088270 2.489072 9 C 2.919247 2.558652 1.515237 2.516519 4.006504 10 H 3.478594 3.272991 2.124789 2.983880 4.516391 11 H 3.845377 3.330067 2.145701 3.383489 4.927207 12 C 2.518307 1.514670 2.558930 2.922711 3.491715 13 H 2.997332 2.125418 3.284672 3.496113 3.853400 14 H 3.380619 2.144783 3.320584 3.841054 4.283822 15 C 4.729323 3.891489 3.872781 4.723231 5.565910 16 C 2.883625 2.328066 3.013751 3.196478 3.500420 17 C 3.199341 3.029923 2.296053 2.868819 3.959506 18 H 5.727500 4.900000 4.878311 5.719819 6.498161 19 H 2.890665 2.527146 3.688601 3.477515 3.169156 20 H 3.486633 3.708579 2.498253 2.879296 4.095940 21 H 4.965481 3.992301 3.982093 4.962896 5.897664 22 O 4.369965 3.930285 3.006574 3.975513 5.234410 23 O 3.987132 3.034165 3.916023 4.367601 4.658996 6 7 8 9 10 6 H 0.000000 7 H 4.887002 0.000000 8 H 4.273453 2.469897 0.000000 9 C 3.539025 2.215641 3.490359 0.000000 10 H 4.214746 2.580158 3.840741 1.098863 0.000000 11 H 4.218122 2.485288 4.286319 1.095548 1.749312 12 C 2.214828 3.538684 4.010096 1.558504 2.183933 13 H 2.575321 4.225996 4.536223 2.183670 2.285172 14 H 2.487635 4.206889 4.921855 2.211187 2.914952 15 C 4.310990 4.281843 5.555397 3.461698 4.461079 16 C 2.732121 3.746112 3.950109 3.201768 4.280319 17 C 3.771669 2.689505 3.481552 2.835893 3.883333 18 H 5.214700 5.179444 6.484659 4.535229 5.511545 19 H 2.631766 4.457178 4.078784 4.050525 5.078699 20 H 4.486431 2.585127 3.151340 3.487237 4.422847 21 H 4.426574 4.410801 5.892784 3.167344 4.014493 22 O 4.625823 3.151362 4.644009 3.062282 4.050956 23 O 3.192167 4.601851 5.225945 3.608615 4.664499 11 12 13 14 15 11 H 0.000000 12 C 2.210596 0.000000 13 H 2.904320 1.098982 0.000000 14 H 2.366181 1.095717 1.748825 0.000000 15 C 2.858562 3.462694 4.456319 2.850812 0.000000 16 C 3.326860 2.847642 3.898496 2.781343 2.265333 17 C 2.782968 3.197658 4.277698 3.313506 2.266435 18 H 3.847894 4.537449 5.507656 3.842707 1.099031 19 H 4.330498 3.497530 4.440295 3.509320 3.209233 20 H 3.510081 4.049891 5.081563 4.319570 3.206506 21 H 2.420047 3.164437 4.001880 2.409621 1.098091 22 O 2.487700 3.601508 4.653372 3.402705 1.424771 23 O 3.418183 3.074758 4.062191 2.490172 1.425246 16 17 18 19 20 16 C 0.000000 17 C 1.387588 0.000000 18 H 3.046936 3.048642 0.000000 19 H 1.076680 2.215024 3.825873 0.000000 20 H 2.214495 1.076585 3.821612 2.699691 0.000000 21 H 2.968540 2.969316 1.800675 3.958103 3.957317 22 O 2.264152 1.393585 2.073182 3.247364 2.081312 23 O 1.392276 2.264991 2.073152 2.083342 3.245308 21 22 23 21 H 0.000000 22 O 2.073682 0.000000 23 O 2.073606 2.297537 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 -2.117114 -0.694151 -0.727026 2 6 0 -1.207640 -1.365118 0.075028 3 6 0 -1.182957 1.363299 0.082852 4 6 0 -2.106260 0.714071 -0.722767 5 1 0 -2.662221 -1.227894 -1.503203 6 1 0 -1.105873 -2.444962 -0.023407 7 1 0 -1.063100 2.441829 -0.008074 8 1 0 -2.641072 1.261080 -1.496775 9 6 0 -0.788424 0.770542 1.420359 10 1 0 -1.506006 1.131682 2.170128 11 1 0 0.185156 1.170360 1.724519 12 6 0 -0.791716 -0.787937 1.412225 13 1 0 -1.499080 -1.153480 2.169705 14 1 0 0.184369 -1.195672 1.697894 15 6 0 2.425355 -0.007955 0.396188 16 6 0 0.755721 -0.686765 -0.976137 17 6 0 0.752772 0.700715 -0.959164 18 1 0 3.498949 -0.004746 0.161127 19 1 0 0.491676 -1.333781 -1.795216 20 1 0 0.496983 1.365749 -1.766219 21 1 0 2.277642 -0.021439 1.484215 22 8 0 1.805743 1.146878 -0.162754 23 8 0 1.807277 -1.150494 -0.190250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9150348 1.0130543 0.9475751 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 650.6648128756 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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000329 0.002912 -0.000362 Ang= 0.34 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) = -500.488604085 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000069443 -0.000179806 0.000098972 2 6 0.000100880 0.000006561 0.000178193 3 6 0.000179442 0.000012936 0.000260752 4 6 0.000164879 0.000187366 0.000109574 5 1 -0.000029021 -0.000008237 -0.000026540 6 1 0.000126462 0.000011601 0.000069675 7 1 0.000388643 -0.000153600 0.000385927 8 1 -0.000027572 0.000007657 -0.000020881 9 6 0.000029441 0.000031222 0.000119764 10 1 -0.000007837 0.000031703 -0.000042974 11 1 0.000004279 0.000072779 -0.000029499 12 6 0.000016185 -0.000056703 0.000060721 13 1 -0.000017377 -0.000025407 -0.000035984 14 1 0.000006672 -0.000057668 -0.000024030 15 6 0.000377744 -0.000066043 -0.000452324 16 6 -0.000129255 0.000416717 0.000105374 17 6 -0.000427449 -0.000506529 0.000148327 18 1 0.000046260 0.000004069 0.000165306 19 1 -0.000183809 -0.000058226 -0.000350936 20 1 -0.000380094 0.000302376 -0.000859394 21 1 0.000140882 0.000005598 0.000050097 22 8 -0.000338613 0.000137873 0.000096882 23 8 -0.000110185 -0.000116242 -0.000007003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859394 RMS 0.000209190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466652 RMS 0.000090587 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02897 0.00112 0.00118 0.00417 0.00611 Eigenvalues --- 0.00766 0.01092 0.01182 0.01213 0.01283 Eigenvalues --- 0.01515 0.01944 0.02112 0.02592 0.03031 Eigenvalues --- 0.03175 0.03594 0.03845 0.03967 0.04155 Eigenvalues --- 0.05205 0.05622 0.05871 0.06336 0.07033 Eigenvalues --- 0.07371 0.07916 0.08015 0.09043 0.09248 Eigenvalues --- 0.09780 0.10080 0.10434 0.11125 0.11746 Eigenvalues --- 0.11777 0.12317 0.14963 0.17431 0.18664 Eigenvalues --- 0.23561 0.25033 0.25871 0.26247 0.28395 Eigenvalues --- 0.28851 0.29805 0.30321 0.30438 0.31352 Eigenvalues --- 0.31767 0.32357 0.32565 0.33576 0.34423 Eigenvalues --- 0.35061 0.35537 0.36147 0.36207 0.37529 Eigenvalues --- 0.43161 0.45823 0.46918 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 0.49734 0.46210 -0.22645 0.21095 -0.18882 D84 D89 D74 R12 R7 1 0.18422 -0.16863 0.16456 0.15437 0.14998 RFO step: Lambda0=1.374675337D-06 Lambda=-1.29390120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032080 RMS(Int)= 0.00050784 Iteration 2 RMS(Cart)= 0.00060809 RMS(Int)= 0.00015069 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 0.00001 0.00000 0.00110 0.00115 2.62006 R2 2.66124 -0.00016 0.00000 -0.00087 -0.00076 2.66048 R3 2.05666 0.00000 0.00000 -0.00006 -0.00006 2.05660 R4 2.05808 -0.00001 0.00000 -0.00012 -0.00012 2.05795 R5 2.86231 0.00000 0.00000 0.00078 0.00076 2.86307 R6 4.39941 0.00012 0.00000 -0.00986 -0.00987 4.38953 R7 4.77561 0.00031 0.00000 0.01380 0.01380 4.78941 R8 2.62053 0.00005 0.00000 0.00010 0.00015 2.62068 R9 2.05786 -0.00002 0.00000 0.00006 0.00008 2.05794 R10 2.86338 0.00003 0.00000 -0.00011 -0.00014 2.86325 R11 4.33891 0.00017 0.00000 0.02542 0.02545 4.36436 R12 4.72101 0.00042 0.00000 0.04146 0.04143 4.76244 R13 2.05653 0.00000 0.00000 0.00003 0.00003 2.05656 R14 4.88518 0.00047 0.00000 0.06619 0.06618 4.95136 R15 2.07655 -0.00005 0.00000 -0.00002 -0.00002 2.07653 R16 2.07029 -0.00004 0.00000 -0.00003 -0.00003 2.07026 R17 2.94515 -0.00015 0.00000 -0.00040 -0.00045 2.94469 R18 2.07678 -0.00004 0.00000 -0.00013 -0.00013 2.07664 R19 2.07061 -0.00003 0.00000 -0.00026 -0.00026 2.07035 R20 2.07687 -0.00009 0.00000 -0.00226 -0.00226 2.07461 R21 2.07509 0.00006 0.00000 0.00139 0.00139 2.07648 R22 2.69243 -0.00024 0.00000 -0.00049 -0.00053 2.69190 R23 2.69332 -0.00016 0.00000 -0.00083 -0.00086 2.69246 R24 2.62216 0.00025 0.00000 0.00282 0.00282 2.62498 R25 2.03463 0.00007 0.00000 0.00124 0.00124 2.03587 R26 2.63102 -0.00021 0.00000 0.00018 0.00019 2.63121 R27 2.03445 0.00011 0.00000 0.00138 0.00139 2.03584 R28 2.63349 -0.00002 0.00000 -0.00174 -0.00173 2.63177 A1 2.06840 0.00002 0.00000 -0.00071 -0.00073 2.06768 A2 2.09902 -0.00001 0.00000 0.00028 0.00028 2.09930 A3 2.09027 -0.00001 0.00000 0.00021 0.00022 2.09049 A4 2.08180 0.00000 0.00000 -0.00030 -0.00026 2.08154 A5 2.10208 -0.00003 0.00000 -0.00284 -0.00287 2.09921 A6 1.72244 0.00006 0.00000 0.00381 0.00378 1.72622 A7 1.57777 0.00003 0.00000 0.00363 0.00364 1.58141 A8 2.01746 0.00000 0.00000 -0.00112 -0.00118 2.01628 A9 1.74091 0.00000 0.00000 0.00020 0.00021 1.74112 A10 1.45310 0.00004 0.00000 0.00116 0.00117 1.45426 A11 1.62683 -0.00001 0.00000 0.00585 0.00589 1.63272 A12 2.05328 -0.00001 0.00000 0.00514 0.00515 2.05843 A13 2.08112 -0.00001 0.00000 -0.00017 -0.00011 2.08101 A14 2.09789 -0.00004 0.00000 -0.00015 -0.00018 2.09771 A15 1.73409 0.00008 0.00000 -0.00332 -0.00337 1.73072 A16 1.58899 0.00003 0.00000 -0.00492 -0.00494 1.58405 A17 2.01805 0.00002 0.00000 -0.00174 -0.00178 2.01627 A18 1.72655 -0.00001 0.00000 0.00952 0.00954 1.73609 A19 1.63904 -0.00001 0.00000 -0.00133 -0.00130 1.63774 A20 2.06988 0.00000 0.00000 -0.00384 -0.00381 2.06607 A21 2.06581 0.00000 0.00000 0.00126 0.00125 2.06706 A22 2.09057 0.00000 0.00000 0.00002 0.00003 2.09060 A23 2.10026 0.00000 0.00000 -0.00067 -0.00067 2.09958 A24 1.87935 0.00000 0.00000 -0.00006 -0.00006 1.87929 A25 1.91101 0.00001 0.00000 0.00024 0.00023 1.91125 A26 1.96713 0.00001 0.00000 0.00038 0.00040 1.96753 A27 1.84517 0.00002 0.00000 -0.00139 -0.00138 1.84379 A28 1.90797 -0.00002 0.00000 -0.00115 -0.00115 1.90683 A29 1.94794 -0.00002 0.00000 0.00178 0.00176 1.94971 A30 1.96735 0.00002 0.00000 0.00010 0.00013 1.96748 A31 1.88074 -0.00001 0.00000 -0.00092 -0.00092 1.87981 A32 1.91026 0.00001 0.00000 0.00077 0.00076 1.91103 A33 1.90750 -0.00002 0.00000 -0.00070 -0.00070 1.90680 A34 1.94859 -0.00001 0.00000 0.00122 0.00120 1.94978 A35 1.84409 0.00002 0.00000 -0.00061 -0.00061 1.84349 A36 1.92129 0.00000 0.00000 -0.00135 -0.00137 1.91992 A37 1.91617 -0.00004 0.00000 -0.00010 0.00011 1.91628 A38 1.91555 -0.00004 0.00000 0.00037 0.00060 1.91614 A39 1.91788 -0.00011 0.00000 0.00146 0.00168 1.91956 A40 1.91720 -0.00012 0.00000 0.00170 0.00190 1.91909 A41 1.87523 0.00033 0.00000 -0.00207 -0.00292 1.87230 A42 1.85880 -0.00001 0.00000 0.00326 0.00327 1.86207 A43 1.85985 -0.00008 0.00000 0.00870 0.00884 1.86869 A44 2.22644 -0.00011 0.00000 -0.00664 -0.00664 2.21980 A45 1.90472 0.00000 0.00000 -0.00265 -0.00297 1.90174 A46 1.99817 0.00011 0.00000 -0.00470 -0.00473 1.99344 A47 1.87119 -0.00008 0.00000 -0.00475 -0.00474 1.86645 A48 1.86008 -0.00004 0.00000 0.00717 0.00729 1.86737 A49 2.22561 -0.00018 0.00000 -0.00815 -0.00808 2.21753 A50 1.90235 0.00001 0.00000 -0.00004 -0.00028 1.90207 A51 1.99343 0.00017 0.00000 0.00121 0.00126 1.99469 A52 1.46126 -0.00017 0.00000 -0.01095 -0.01090 1.45036 A53 1.86846 -0.00021 0.00000 -0.00269 -0.00376 1.86470 A54 1.86794 -0.00014 0.00000 -0.00187 -0.00295 1.86499 D1 -2.98925 -0.00005 0.00000 -0.00542 -0.00545 -2.99469 D2 0.59439 0.00001 0.00000 0.00572 0.00570 0.60009 D3 -1.13255 -0.00001 0.00000 -0.00287 -0.00290 -1.13545 D4 -1.54954 0.00001 0.00000 -0.00202 -0.00204 -1.55158 D5 -0.08885 -0.00006 0.00000 -0.00645 -0.00646 -0.09531 D6 -2.78840 0.00001 0.00000 0.00469 0.00469 -2.78372 D7 1.76784 -0.00001 0.00000 -0.00391 -0.00392 1.76393 D8 1.35085 0.00001 0.00000 -0.00306 -0.00305 1.34780 D9 0.00224 0.00001 0.00000 -0.00193 -0.00193 0.00031 D10 2.89926 0.00000 0.00000 0.00073 0.00075 2.90001 D11 -2.89939 0.00001 0.00000 -0.00092 -0.00093 -2.90033 D12 -0.00237 0.00000 0.00000 0.00174 0.00174 -0.00063 D13 -0.55611 -0.00001 0.00000 -0.00967 -0.00966 -0.56577 D14 1.55010 -0.00003 0.00000 -0.01110 -0.01108 1.53902 D15 -2.73581 -0.00001 0.00000 -0.01191 -0.01190 -2.74771 D16 3.01203 0.00005 0.00000 0.00086 0.00084 3.01287 D17 -1.16494 0.00003 0.00000 -0.00057 -0.00058 -1.16552 D18 0.83232 0.00005 0.00000 -0.00138 -0.00139 0.83093 D19 1.22468 0.00005 0.00000 -0.00212 -0.00216 1.22252 D20 -2.95230 0.00003 0.00000 -0.00355 -0.00357 -2.95587 D21 -0.95503 0.00005 0.00000 -0.00437 -0.00439 -0.95942 D22 1.33717 0.00000 0.00000 -0.00269 -0.00270 1.33447 D23 -2.83981 -0.00002 0.00000 -0.00413 -0.00412 -2.84392 D24 -0.84254 0.00000 0.00000 -0.00494 -0.00493 -0.84747 D25 0.98838 -0.00001 0.00000 -0.00190 -0.00188 0.98650 D26 3.02004 -0.00006 0.00000 0.00079 0.00056 3.02060 D27 3.11569 0.00001 0.00000 -0.00103 -0.00096 3.11473 D28 -1.13584 -0.00004 0.00000 0.00166 0.00148 -1.13436 D29 -1.13149 0.00001 0.00000 -0.00085 -0.00083 -1.13232 D30 0.90017 -0.00004 0.00000 0.00183 0.00161 0.90177 D31 2.98910 0.00005 0.00000 0.00758 0.00761 2.99671 D32 0.09348 0.00006 0.00000 0.00480 0.00481 0.09829 D33 -0.60516 -0.00002 0.00000 0.00206 0.00206 -0.60309 D34 2.78241 -0.00001 0.00000 -0.00072 -0.00073 2.78168 D35 1.14242 0.00001 0.00000 -0.00163 -0.00161 1.14081 D36 -1.75320 0.00002 0.00000 -0.00441 -0.00441 -1.75761 D37 1.56543 -0.00002 0.00000 -0.00626 -0.00622 1.55921 D38 -1.33019 -0.00001 0.00000 -0.00904 -0.00902 -1.33920 D39 -1.52549 0.00004 0.00000 -0.00510 -0.00510 -1.53059 D40 2.75951 0.00001 0.00000 -0.00356 -0.00356 2.75595 D41 0.58024 0.00002 0.00000 -0.00633 -0.00633 0.57391 D42 1.17905 -0.00003 0.00000 -0.01006 -0.01005 1.16900 D43 -0.81914 -0.00006 0.00000 -0.00852 -0.00851 -0.82765 D44 -2.99841 -0.00005 0.00000 -0.01130 -0.01128 -3.00969 D45 2.95655 -0.00004 0.00000 -0.00034 -0.00031 2.95624 D46 0.95836 -0.00007 0.00000 0.00120 0.00123 0.95959 D47 -1.22091 -0.00006 0.00000 -0.00158 -0.00154 -1.22245 D48 2.83866 0.00004 0.00000 0.00505 0.00504 2.84369 D49 0.84047 0.00001 0.00000 0.00659 0.00658 0.84705 D50 -1.33880 0.00002 0.00000 0.00382 0.00381 -1.33499 D51 -0.98391 0.00004 0.00000 -0.00165 -0.00168 -0.98559 D52 -3.01895 0.00008 0.00000 -0.00284 -0.00263 -3.02158 D53 -3.10976 0.00003 0.00000 -0.00329 -0.00337 -3.11312 D54 1.13839 0.00007 0.00000 -0.00448 -0.00432 1.13407 D55 1.13638 0.00001 0.00000 -0.00271 -0.00276 1.13361 D56 -0.89866 0.00006 0.00000 -0.00390 -0.00372 -0.90238 D57 0.77497 0.00008 0.00000 0.00315 0.00320 0.77817 D58 -0.01429 0.00000 0.00000 0.00927 0.00927 -0.00501 D59 -2.10511 0.00001 0.00000 0.01084 0.01083 -2.09428 D60 2.14435 0.00001 0.00000 0.01130 0.01130 2.15565 D61 2.07497 -0.00002 0.00000 0.00866 0.00867 2.08364 D62 -0.01585 0.00000 0.00000 0.01023 0.01023 -0.00563 D63 -2.04958 0.00000 0.00000 0.01069 0.01070 -2.03888 D64 -2.17325 -0.00001 0.00000 0.00730 0.00730 -2.16594 D65 2.01911 0.00000 0.00000 0.00887 0.00886 2.02797 D66 -0.01461 0.00000 0.00000 0.00933 0.00933 -0.00528 D67 2.18375 0.00019 0.00000 0.07566 0.07552 2.25927 D68 -1.98390 0.00009 0.00000 0.07485 0.07497 -1.90893 D69 0.10140 0.00007 0.00000 0.07649 0.07646 0.17786 D70 -2.18299 -0.00019 0.00000 -0.07659 -0.07647 -2.25946 D71 1.98550 -0.00009 0.00000 -0.07623 -0.07636 1.90913 D72 -0.10024 -0.00008 0.00000 -0.07772 -0.07772 -0.17796 D73 -0.00366 -0.00001 0.00000 0.00265 0.00266 -0.00100 D74 -1.76279 -0.00002 0.00000 -0.00250 -0.00250 -1.76528 D75 2.00332 -0.00010 0.00000 0.00853 0.00856 2.01188 D76 1.74537 0.00005 0.00000 0.01832 0.01830 1.76367 D77 -0.01376 0.00005 0.00000 0.01317 0.01315 -0.00061 D78 -2.53084 -0.00003 0.00000 0.02421 0.02420 -2.50663 D79 -2.00508 0.00009 0.00000 -0.00788 -0.00789 -2.01297 D80 2.51898 0.00008 0.00000 -0.01304 -0.01304 2.50593 D81 0.00190 0.00000 0.00000 -0.00200 -0.00199 -0.00009 D82 -1.93921 0.00009 0.00000 0.04275 0.04276 -1.89645 D83 0.06153 0.00003 0.00000 0.04977 0.04971 0.11125 D84 2.68167 -0.00002 0.00000 0.02647 0.02642 2.70809 D85 2.24536 -0.00005 0.00000 -0.00226 -0.00228 2.24307 D86 -1.54751 -0.00002 0.00000 -0.01435 -0.01450 -1.56200 D87 1.94958 -0.00015 0.00000 -0.04841 -0.04840 1.90118 D88 -0.06457 -0.00004 0.00000 -0.04660 -0.04654 -0.11111 D89 -2.67272 0.00002 0.00000 -0.03354 -0.03342 -2.70614 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.164968 0.001800 NO RMS Displacement 0.020393 0.001200 NO Predicted change in Energy=-6.771508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127840 0.680150 -0.656866 2 6 0 1.186369 1.361083 0.099622 3 6 0 1.161106 -1.367584 0.141145 4 6 0 2.115206 -0.727498 -0.635521 5 1 0 2.703942 1.203999 -1.417191 6 1 0 1.093055 2.440314 -0.012284 7 1 0 1.049646 -2.448082 0.063369 8 1 0 2.681089 -1.284510 -1.379752 9 6 0 0.713208 -0.757866 1.453911 10 1 0 1.397592 -1.112350 2.237129 11 1 0 -0.272937 -1.152108 1.722771 12 6 0 0.723862 0.800160 1.428867 13 1 0 1.408860 1.170326 2.204342 14 1 0 -0.258124 1.216307 1.679505 15 6 0 -2.428165 0.020157 0.325808 16 6 0 -0.732944 0.681892 -1.018648 17 6 0 -0.739499 -0.706924 -0.992485 18 1 0 -3.506975 0.021459 0.122310 19 1 0 -0.444228 1.316315 -1.840114 20 1 0 -0.456927 -1.372597 -1.791014 21 1 0 -2.250131 0.040070 1.409932 22 8 0 -1.831102 -1.140727 -0.244320 23 8 0 -1.820237 1.153314 -0.287708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386474 0.000000 3 C 2.400960 2.729100 0.000000 4 C 1.407866 2.401113 1.386805 0.000000 5 H 1.088304 2.151377 3.379615 2.165248 0.000000 6 H 2.141131 1.089022 3.811595 3.386480 2.469250 7 H 3.386307 3.811791 1.089013 2.141093 4.273928 8 H 2.165303 3.379630 2.151832 1.088286 2.488896 9 C 2.919667 2.558891 1.515164 2.516396 4.006890 10 H 3.481598 3.275885 2.124669 2.985834 4.519522 11 H 3.844941 3.328711 2.145797 3.383055 4.926704 12 C 2.517109 1.515071 2.559008 2.920835 3.490537 13 H 2.990605 2.125026 3.280115 3.487906 3.846281 14 H 3.382147 2.145589 3.325245 3.843230 4.285267 15 C 4.707273 3.861878 3.852634 4.703760 5.547797 16 C 2.883569 2.322841 3.022068 3.200800 3.499088 17 C 3.202850 3.029575 2.309521 2.877011 3.960971 18 H 5.726441 4.880839 4.870398 5.722252 6.507223 19 H 2.901777 2.534448 3.702134 3.489830 3.178435 20 H 3.490140 3.707821 2.520177 2.892608 4.095080 21 H 4.883439 3.907879 3.902287 4.881517 5.821528 22 O 4.377100 3.934779 3.025451 3.987122 5.238319 23 O 3.993428 3.038564 3.927753 4.375630 4.663313 6 7 8 9 10 6 H 0.000000 7 H 4.889174 0.000000 8 H 4.273889 2.469435 0.000000 9 C 3.538695 2.214414 3.489923 0.000000 10 H 4.215925 2.574972 3.841723 1.098851 0.000000 11 H 4.216853 2.486441 4.285960 1.095534 1.748375 12 C 2.214345 3.538615 4.008108 1.558263 2.182864 13 H 2.574108 4.219678 4.526646 2.182889 2.282940 14 H 2.487172 4.213064 4.924644 2.211727 2.911183 15 C 4.286077 4.272733 5.542163 3.427267 4.424041 16 C 2.727470 3.761000 3.956356 3.205901 4.284690 17 C 3.771493 2.710627 3.490560 2.845665 3.893834 18 H 5.198967 5.183137 6.500299 4.493379 5.460107 19 H 2.639616 4.474996 4.091922 4.061094 5.090641 20 H 4.483817 2.620146 3.166076 3.503804 4.442174 21 H 4.354396 4.346568 5.818400 3.069203 3.913848 22 O 4.629081 3.178452 4.655078 3.082869 4.072207 23 O 3.196795 4.618391 5.234260 3.619970 4.675731 11 12 13 14 15 11 H 0.000000 12 C 2.211637 0.000000 13 H 2.907586 1.098912 0.000000 14 H 2.368857 1.095579 1.748257 0.000000 15 C 2.823246 3.429347 4.424313 2.823535 0.000000 16 C 3.330246 2.850719 3.900456 2.791251 2.262571 17 C 2.790786 3.205569 4.284766 3.327172 2.262329 18 H 3.794436 4.495937 5.460787 3.795729 1.097837 19 H 4.337811 3.509570 4.451165 3.525954 3.210491 20 H 3.525500 4.059898 5.090235 4.334334 3.210370 21 H 2.329904 3.069646 3.911110 2.329012 1.098826 22 O 2.509473 3.618624 4.672716 3.425051 1.424493 23 O 3.427993 3.089302 4.078930 2.512786 1.424789 16 17 18 19 20 16 C 0.000000 17 C 1.389077 0.000000 18 H 3.071352 3.071194 0.000000 19 H 1.077338 2.213404 3.861111 0.000000 20 H 2.212162 1.077319 3.860958 2.689391 0.000000 21 H 2.934585 2.934556 1.799438 3.931016 3.931573 22 O 2.264392 1.392671 2.072111 3.241455 2.081918 23 O 1.392378 2.263888 2.072269 2.080849 3.240181 21 22 23 21 H 0.000000 22 O 2.075191 0.000000 23 O 2.075116 2.294477 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 -2.113567 -0.698608 -0.726430 2 6 0 -1.199711 -1.364722 0.075737 3 6 0 -1.187571 1.364346 0.080639 4 6 0 -2.107700 0.709243 -0.723992 5 1 0 -2.657124 -1.235472 -1.501497 6 1 0 -1.097533 -2.444920 -0.017547 7 1 0 -1.077683 2.444204 -0.007574 8 1 0 -2.646224 1.253396 -1.497462 9 6 0 -0.789071 0.774663 1.418246 10 1 0 -1.505203 1.136513 2.169041 11 1 0 0.184075 1.177196 1.720154 12 6 0 -0.792182 -0.783593 1.414261 13 1 0 -1.505576 -1.146426 2.167275 14 1 0 0.180932 -1.191633 1.708959 15 6 0 2.397467 -0.003720 0.425143 16 6 0 0.759210 -0.691703 -0.975579 17 6 0 0.758893 0.697355 -0.968307 18 1 0 3.483440 -0.002673 0.264186 19 1 0 0.505682 -1.338598 -1.798930 20 1 0 0.505137 1.350764 -1.786403 21 1 0 2.177034 -0.009736 1.501615 22 8 0 1.818405 1.146461 -0.183915 23 8 0 1.818898 -1.147984 -0.196101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097701 1.0128616 0.9490275 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 650.5733332795 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= 1.05D-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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001826 0.001381 -0.000559 Ang= 0.27 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) = -500.488660421 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000215137 0.000026130 -0.000036568 2 6 -0.000051703 -0.000039490 0.000025915 3 6 0.000091607 0.000030375 0.000043205 4 6 -0.000030503 -0.000066804 0.000068676 5 1 -0.000019644 -0.000002743 -0.000018004 6 1 0.000021025 0.000012661 -0.000054329 7 1 0.000064042 -0.000041654 0.000025329 8 1 -0.000005137 0.000007010 -0.000008474 9 6 0.000051571 0.000001528 0.000143265 10 1 0.000043559 -0.000005598 -0.000002157 11 1 0.000006466 0.000051155 -0.000016802 12 6 0.000018780 0.000007440 0.000042151 13 1 0.000035483 -0.000001840 -0.000006648 14 1 -0.000000636 -0.000036946 -0.000020317 15 6 -0.000046664 0.000099598 -0.000530798 16 6 -0.000056442 0.000114414 -0.000127632 17 6 0.000412610 -0.000121250 -0.000339293 18 1 0.000116217 0.000007315 -0.000101259 19 1 0.000154558 -0.000070955 0.000092535 20 1 -0.000223435 0.000011818 -0.000006554 21 1 0.000159846 -0.000022907 -0.000074888 22 8 -0.000229566 -0.000138067 0.000341942 23 8 -0.000296899 0.000178811 0.000560707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560707 RMS 0.000148006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385293 RMS 0.000072475 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 --- -0.02895 0.00113 0.00187 0.00417 0.00581 Eigenvalues --- 0.00748 0.01099 0.01180 0.01214 0.01284 Eigenvalues --- 0.01519 0.01947 0.02112 0.02591 0.03032 Eigenvalues --- 0.03176 0.03594 0.03845 0.03966 0.04152 Eigenvalues --- 0.05208 0.05619 0.05867 0.06319 0.07033 Eigenvalues --- 0.07369 0.07915 0.08017 0.09040 0.09246 Eigenvalues --- 0.09776 0.10078 0.10434 0.11126 0.11744 Eigenvalues --- 0.11778 0.12306 0.14960 0.17428 0.18657 Eigenvalues --- 0.23506 0.25030 0.25869 0.26227 0.28377 Eigenvalues --- 0.28841 0.29798 0.30255 0.30434 0.31352 Eigenvalues --- 0.31766 0.32349 0.32565 0.33575 0.34401 Eigenvalues --- 0.35060 0.35519 0.36145 0.36206 0.37499 Eigenvalues --- 0.43137 0.45821 0.46918 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.49781 -0.46255 0.22526 -0.21012 0.18778 D84 D89 D74 R12 R7 1 -0.18436 0.16939 -0.16410 -0.15465 -0.15011 RFO step: Lambda0=4.788516665D-09 Lambda=-1.64453836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594777 RMS(Int)= 0.00004278 Iteration 2 RMS(Cart)= 0.00005125 RMS(Int)= 0.00001378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62006 -0.00011 0.00000 0.00002 0.00002 2.62008 R2 2.66048 0.00001 0.00000 -0.00035 -0.00034 2.66014 R3 2.05660 0.00000 0.00000 0.00001 0.00001 2.05661 R4 2.05795 0.00002 0.00000 0.00007 0.00007 2.05802 R5 2.86307 0.00001 0.00000 -0.00005 -0.00005 2.86302 R6 4.38953 0.00000 0.00000 -0.00329 -0.00329 4.38625 R7 4.78941 -0.00010 0.00000 -0.00440 -0.00440 4.78501 R8 2.62068 -0.00011 0.00000 -0.00002 -0.00002 2.62067 R9 2.05794 0.00003 0.00000 0.00008 0.00008 2.05802 R10 2.86325 0.00009 0.00000 0.00012 0.00012 2.86337 R11 4.36436 0.00011 0.00000 0.00044 0.00044 4.36480 R12 4.76244 0.00007 0.00000 0.00728 0.00728 4.76973 R13 2.05656 0.00000 0.00000 0.00000 0.00000 2.05657 R14 4.95136 0.00005 0.00000 0.01042 0.01042 4.96177 R15 2.07653 0.00003 0.00000 0.00002 0.00002 2.07655 R16 2.07026 -0.00003 0.00000 -0.00003 -0.00003 2.07023 R17 2.94469 -0.00001 0.00000 -0.00010 -0.00011 2.94458 R18 2.07664 0.00002 0.00000 0.00000 0.00000 2.07665 R19 2.07035 -0.00002 0.00000 -0.00004 -0.00004 2.07030 R20 2.07461 -0.00010 0.00000 0.00037 0.00037 2.07498 R21 2.07648 -0.00005 0.00000 -0.00039 -0.00039 2.07609 R22 2.69190 -0.00011 0.00000 -0.00033 -0.00033 2.69157 R23 2.69246 -0.00026 0.00000 -0.00079 -0.00079 2.69167 R24 2.62498 0.00022 0.00000 0.00039 0.00039 2.62536 R25 2.03587 -0.00008 0.00000 -0.00014 -0.00014 2.03573 R26 2.63121 0.00027 0.00000 0.00080 0.00080 2.63202 R27 2.03584 -0.00011 0.00000 -0.00006 -0.00006 2.03578 R28 2.63177 0.00016 0.00000 0.00117 0.00118 2.63294 A1 2.06768 0.00005 0.00000 0.00009 0.00008 2.06776 A2 2.09930 -0.00003 0.00000 -0.00008 -0.00008 2.09922 A3 2.09049 -0.00002 0.00000 -0.00001 -0.00001 2.09048 A4 2.08154 0.00000 0.00000 -0.00052 -0.00052 2.08102 A5 2.09921 -0.00003 0.00000 0.00002 0.00002 2.09923 A6 1.72622 -0.00008 0.00000 -0.00019 -0.00019 1.72603 A7 1.58141 -0.00008 0.00000 -0.00031 -0.00031 1.58110 A8 2.01628 0.00003 0.00000 0.00035 0.00035 2.01663 A9 1.74112 -0.00004 0.00000 -0.00042 -0.00042 1.74070 A10 1.45426 -0.00003 0.00000 -0.00089 -0.00089 1.45338 A11 1.63272 0.00012 0.00000 0.00100 0.00100 1.63372 A12 2.05843 0.00012 0.00000 0.00135 0.00135 2.05978 A13 2.08101 0.00002 0.00000 -0.00043 -0.00042 2.08059 A14 2.09771 -0.00003 0.00000 0.00028 0.00028 2.09799 A15 1.73072 -0.00009 0.00000 -0.00122 -0.00123 1.72949 A16 1.58405 -0.00004 0.00000 -0.00086 -0.00086 1.58319 A17 2.01627 0.00000 0.00000 -0.00003 -0.00004 2.01624 A18 1.73609 -0.00001 0.00000 0.00168 0.00168 1.73777 A19 1.63774 0.00012 0.00000 0.00002 0.00002 1.63777 A20 2.06607 0.00008 0.00000 -0.00066 -0.00066 2.06541 A21 2.06706 0.00000 0.00000 -0.00005 -0.00005 2.06702 A22 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A23 2.09958 0.00000 0.00000 -0.00003 -0.00003 2.09955 A24 1.87929 -0.00002 0.00000 0.00000 0.00000 1.87928 A25 1.91125 0.00003 0.00000 -0.00028 -0.00028 1.91097 A26 1.96753 -0.00001 0.00000 0.00000 0.00000 1.96753 A27 1.84379 0.00001 0.00000 0.00071 0.00071 1.84450 A28 1.90683 0.00002 0.00000 0.00053 0.00053 1.90735 A29 1.94971 -0.00003 0.00000 -0.00087 -0.00087 1.94883 A30 1.96748 0.00001 0.00000 -0.00007 -0.00007 1.96741 A31 1.87981 -0.00002 0.00000 -0.00018 -0.00018 1.87963 A32 1.91103 0.00001 0.00000 -0.00004 -0.00004 1.91098 A33 1.90680 0.00000 0.00000 0.00047 0.00047 1.90727 A34 1.94978 -0.00002 0.00000 -0.00091 -0.00091 1.94887 A35 1.84349 0.00002 0.00000 0.00082 0.00082 1.84431 A36 1.91992 0.00015 0.00000 0.00134 0.00134 1.92126 A37 1.91628 -0.00007 0.00000 -0.00014 -0.00012 1.91616 A38 1.91614 -0.00009 0.00000 -0.00014 -0.00011 1.91603 A39 1.91956 -0.00021 0.00000 -0.00189 -0.00187 1.91769 A40 1.91909 -0.00016 0.00000 -0.00167 -0.00165 1.91744 A41 1.87230 0.00039 0.00000 0.00249 0.00242 1.87472 A42 1.86207 -0.00002 0.00000 -0.00017 -0.00017 1.86190 A43 1.86869 0.00002 0.00000 -0.00298 -0.00296 1.86573 A44 2.21980 -0.00003 0.00000 -0.00037 -0.00036 2.21944 A45 1.90174 0.00004 0.00000 0.00104 0.00101 1.90275 A46 1.99344 0.00002 0.00000 0.00153 0.00154 1.99498 A47 1.86645 -0.00003 0.00000 0.00022 0.00022 1.86667 A48 1.86737 0.00006 0.00000 -0.00247 -0.00245 1.86491 A49 2.21753 0.00011 0.00000 -0.00004 -0.00004 2.21749 A50 1.90207 -0.00006 0.00000 -0.00021 -0.00024 1.90183 A51 1.99469 -0.00007 0.00000 -0.00088 -0.00087 1.99382 A52 1.45036 0.00004 0.00000 -0.00317 -0.00317 1.44719 A53 1.86470 -0.00014 0.00000 0.00101 0.00091 1.86562 A54 1.86499 -0.00021 0.00000 0.00063 0.00052 1.86551 D1 -2.99469 -0.00001 0.00000 -0.00061 -0.00061 -2.99530 D2 0.60009 -0.00001 0.00000 -0.00032 -0.00033 0.59976 D3 -1.13545 -0.00010 0.00000 -0.00140 -0.00140 -1.13685 D4 -1.55158 -0.00008 0.00000 -0.00176 -0.00177 -1.55335 D5 -0.09531 0.00003 0.00000 -0.00066 -0.00066 -0.09597 D6 -2.78372 0.00003 0.00000 -0.00037 -0.00037 -2.78409 D7 1.76393 -0.00006 0.00000 -0.00145 -0.00145 1.76248 D8 1.34780 -0.00005 0.00000 -0.00181 -0.00182 1.34598 D9 0.00031 0.00002 0.00000 0.00071 0.00071 0.00102 D10 2.90001 0.00003 0.00000 0.00033 0.00033 2.90034 D11 -2.90033 -0.00001 0.00000 0.00077 0.00077 -2.89956 D12 -0.00063 -0.00001 0.00000 0.00039 0.00039 -0.00023 D13 -0.56577 0.00001 0.00000 -0.00089 -0.00090 -0.56667 D14 1.53902 0.00001 0.00000 -0.00048 -0.00047 1.53855 D15 -2.74771 0.00002 0.00000 0.00037 0.00037 -2.74734 D16 3.01287 0.00002 0.00000 -0.00041 -0.00041 3.01246 D17 -1.16552 0.00001 0.00000 0.00001 0.00001 -1.16551 D18 0.83093 0.00003 0.00000 0.00086 0.00086 0.83179 D19 1.22252 -0.00001 0.00000 -0.00050 -0.00050 1.22202 D20 -2.95587 -0.00001 0.00000 -0.00008 -0.00008 -2.95595 D21 -0.95942 0.00000 0.00000 0.00077 0.00076 -0.95865 D22 1.33447 -0.00003 0.00000 -0.00023 -0.00023 1.33424 D23 -2.84392 -0.00003 0.00000 0.00019 0.00019 -2.84373 D24 -0.84747 -0.00002 0.00000 0.00104 0.00104 -0.84643 D25 0.98650 -0.00001 0.00000 -0.00069 -0.00069 0.98581 D26 3.02060 0.00003 0.00000 -0.00104 -0.00106 3.01954 D27 3.11473 -0.00005 0.00000 -0.00143 -0.00142 3.11330 D28 -1.13436 -0.00001 0.00000 -0.00177 -0.00179 -1.13615 D29 -1.13232 0.00000 0.00000 -0.00091 -0.00091 -1.13323 D30 0.90177 0.00004 0.00000 -0.00125 -0.00127 0.90050 D31 2.99671 -0.00001 0.00000 0.00057 0.00058 2.99729 D32 0.09829 -0.00001 0.00000 0.00095 0.00096 0.09925 D33 -0.60309 -0.00002 0.00000 0.00014 0.00014 -0.60295 D34 2.78168 -0.00003 0.00000 0.00052 0.00052 2.78219 D35 1.14081 0.00005 0.00000 -0.00052 -0.00052 1.14029 D36 -1.75761 0.00005 0.00000 -0.00014 -0.00014 -1.75775 D37 1.55921 0.00003 0.00000 -0.00116 -0.00116 1.55805 D38 -1.33920 0.00003 0.00000 -0.00078 -0.00078 -1.33999 D39 -1.53059 0.00000 0.00000 -0.00201 -0.00201 -1.53260 D40 2.75595 -0.00002 0.00000 -0.00270 -0.00270 2.75325 D41 0.57391 0.00001 0.00000 -0.00136 -0.00136 0.57255 D42 1.16900 -0.00001 0.00000 -0.00254 -0.00254 1.16646 D43 -0.82765 -0.00003 0.00000 -0.00323 -0.00323 -0.83088 D44 -3.00969 0.00000 0.00000 -0.00188 -0.00188 -3.01157 D45 2.95624 0.00003 0.00000 -0.00064 -0.00064 2.95560 D46 0.95959 0.00001 0.00000 -0.00134 -0.00133 0.95826 D47 -1.22245 0.00004 0.00000 0.00001 0.00001 -1.22244 D48 2.84369 0.00002 0.00000 -0.00050 -0.00050 2.84319 D49 0.84705 0.00000 0.00000 -0.00120 -0.00120 0.84585 D50 -1.33499 0.00003 0.00000 0.00015 0.00015 -1.33484 D51 -0.98559 -0.00005 0.00000 -0.00130 -0.00130 -0.98689 D52 -3.02158 0.00000 0.00000 0.00006 0.00007 -3.02151 D53 -3.11312 -0.00004 0.00000 -0.00098 -0.00099 -3.11411 D54 1.13407 0.00001 0.00000 0.00038 0.00039 1.13446 D55 1.13361 -0.00007 0.00000 -0.00122 -0.00122 1.13239 D56 -0.90238 -0.00002 0.00000 0.00014 0.00015 -0.90222 D57 0.77817 -0.00005 0.00000 -0.00175 -0.00175 0.77643 D58 -0.00501 0.00000 0.00000 0.00163 0.00163 -0.00339 D59 -2.09428 0.00001 0.00000 0.00158 0.00158 -2.09271 D60 2.15565 0.00000 0.00000 0.00082 0.00082 2.15647 D61 2.08364 -0.00001 0.00000 0.00198 0.00198 2.08562 D62 -0.00563 0.00000 0.00000 0.00193 0.00193 -0.00370 D63 -2.03888 -0.00001 0.00000 0.00117 0.00117 -2.03771 D64 -2.16594 0.00000 0.00000 0.00266 0.00266 -2.16328 D65 2.02797 0.00001 0.00000 0.00261 0.00261 2.03059 D66 -0.00528 0.00000 0.00000 0.00185 0.00185 -0.00343 D67 2.25927 0.00000 0.00000 -0.02142 -0.02143 2.23783 D68 -1.90893 0.00000 0.00000 -0.02105 -0.02104 -1.92997 D69 0.17786 -0.00008 0.00000 -0.02264 -0.02265 0.15521 D70 -2.25946 0.00001 0.00000 0.02231 0.02232 -2.23713 D71 1.90913 -0.00001 0.00000 0.02180 0.02179 1.93092 D72 -0.17796 0.00011 0.00000 0.02353 0.02353 -0.15442 D73 -0.00100 0.00003 0.00000 0.00120 0.00120 0.00020 D74 -1.76528 -0.00001 0.00000 -0.00391 -0.00391 -1.76919 D75 2.01188 0.00006 0.00000 -0.00167 -0.00167 2.01021 D76 1.76367 -0.00005 0.00000 -0.00009 -0.00008 1.76359 D77 -0.00061 -0.00008 0.00000 -0.00520 -0.00520 -0.00580 D78 -2.50663 -0.00002 0.00000 -0.00296 -0.00295 -2.50959 D79 -2.01297 0.00000 0.00000 0.00426 0.00425 -2.00872 D80 2.50593 -0.00004 0.00000 -0.00086 -0.00086 2.50507 D81 -0.00009 0.00003 0.00000 0.00138 0.00138 0.00129 D82 -1.89645 -0.00011 0.00000 -0.01435 -0.01435 -1.91079 D83 0.11125 -0.00011 0.00000 -0.01559 -0.01559 0.09565 D84 2.70809 -0.00009 0.00000 -0.01261 -0.01261 2.69548 D85 2.24307 -0.00003 0.00000 0.00245 0.00246 2.24553 D86 -1.56200 -0.00009 0.00000 0.00034 0.00033 -1.56168 D87 1.90118 0.00003 0.00000 0.01227 0.01227 1.91344 D88 -0.11111 0.00007 0.00000 0.01342 0.01341 -0.09770 D89 -2.70614 0.00005 0.00000 0.01504 0.01504 -2.69110 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.046350 0.001800 NO RMS Displacement 0.005945 0.001200 NO Predicted change in Energy=-8.255435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127015 0.679803 -0.659301 2 6 0 1.187253 1.360719 0.099345 3 6 0 1.163267 -1.367804 0.142042 4 6 0 2.115354 -0.727656 -0.637028 5 1 0 2.700620 1.203533 -1.421605 6 1 0 1.093801 2.439926 -0.013019 7 1 0 1.053017 -2.448544 0.065307 8 1 0 2.679773 -1.284778 -1.382290 9 6 0 0.717296 -0.757690 1.455354 10 1 0 1.402196 -1.112826 2.237841 11 1 0 -0.269221 -1.150666 1.724635 12 6 0 0.728454 0.800271 1.430043 13 1 0 1.415726 1.170785 2.203340 14 1 0 -0.253188 1.215879 1.682819 15 6 0 -2.434605 0.019859 0.321977 16 6 0 -0.732841 0.682438 -1.014517 17 6 0 -0.738765 -0.706604 -0.989352 18 1 0 -3.509773 0.021357 0.099084 19 1 0 -0.445058 1.317221 -1.835933 20 1 0 -0.460811 -1.371531 -1.790077 21 1 0 -2.274658 0.038476 1.408732 22 8 0 -1.827909 -1.141259 -0.236951 23 8 0 -1.816434 1.154391 -0.277640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386486 0.000000 3 C 2.400761 2.728962 0.000000 4 C 1.407684 2.401026 1.386797 0.000000 5 H 1.088312 2.151343 3.379381 2.165084 0.000000 6 H 2.140851 1.089058 3.811518 3.386227 2.468735 7 H 3.386013 3.811779 1.089056 2.140861 4.273543 8 H 2.165141 3.379572 2.151806 1.088287 2.488709 9 C 2.919839 2.558764 1.515229 2.516650 4.007101 10 H 3.483147 3.276856 2.124730 2.986942 4.521390 11 H 3.843919 3.327151 2.145641 3.382689 4.925549 12 C 2.517110 1.515042 2.559015 2.920759 3.490552 13 H 2.990268 2.124869 3.279805 3.487297 3.846069 14 H 3.382051 2.145515 3.325020 3.843046 4.285158 15 C 4.712410 3.868504 3.860397 4.709627 5.550828 16 C 2.881833 2.321102 3.022638 3.200480 3.496558 17 C 3.200587 3.027974 2.309754 2.875860 3.957883 18 H 5.725564 4.884254 4.875338 5.722319 6.502232 19 H 2.899366 2.532120 3.702493 3.489213 3.174883 20 H 3.490483 3.708264 2.524030 2.894948 4.094066 21 H 4.905383 3.930349 3.924469 4.903498 5.841366 22 O 4.374480 3.932453 3.023589 3.985028 5.235363 23 O 3.990199 3.034275 3.926349 4.373810 4.659919 6 7 8 9 10 6 H 0.000000 7 H 4.889267 0.000000 8 H 4.273597 2.469053 0.000000 9 C 3.538731 2.214481 3.490180 0.000000 10 H 4.217051 2.574097 3.842801 1.098861 0.000000 11 H 4.215403 2.487201 4.285736 1.095518 1.748842 12 C 2.214582 3.538735 4.008028 1.558206 2.183210 13 H 2.574218 4.219275 4.525963 2.183186 2.283912 14 H 2.487676 4.213135 4.924473 2.211007 2.910535 15 C 4.291688 4.280467 5.546482 3.438547 4.435601 16 C 2.725506 3.762758 3.956150 3.205795 4.284762 17 C 3.769903 2.712405 3.489282 2.845929 3.894035 18 H 5.201435 5.188507 6.496994 4.507160 5.476139 19 H 2.636582 4.476598 4.091547 4.060652 5.090493 20 H 4.483521 2.625658 3.168136 3.506788 4.445430 21 H 4.374340 4.366174 5.838423 3.096424 3.941088 22 O 4.627247 3.178063 4.653127 3.080436 4.069273 23 O 3.192505 4.618712 5.233132 3.616505 4.671990 11 12 13 14 15 11 H 0.000000 12 C 2.210949 0.000000 13 H 2.908151 1.098914 0.000000 14 H 2.366969 1.095557 1.748785 0.000000 15 C 2.833102 3.441191 4.437252 2.835654 0.000000 16 C 3.328388 2.850463 3.899926 2.791101 2.263012 17 C 2.789873 3.205756 4.284822 3.327495 2.263449 18 H 3.810149 4.510069 5.478104 3.813194 1.098030 19 H 4.335786 3.508699 4.449684 3.525436 3.209053 20 H 3.526853 4.062050 5.092361 4.335759 3.208208 21 H 2.352792 3.098301 3.941124 2.355365 1.098620 22 O 2.505477 3.617098 4.671374 3.423647 1.424316 23 O 3.422902 3.085131 4.074603 2.508170 1.424372 16 17 18 19 20 16 C 0.000000 17 C 1.389282 0.000000 18 H 3.064064 3.064817 0.000000 19 H 1.077263 2.213331 3.849160 0.000000 20 H 2.212302 1.077287 3.847757 2.689190 0.000000 21 H 2.943471 2.943623 1.800272 3.938335 3.938342 22 O 2.264874 1.393293 2.072019 3.242399 2.081870 23 O 1.392804 2.265216 2.071975 2.082178 3.241213 21 22 23 21 H 0.000000 22 O 2.073555 0.000000 23 O 2.073423 2.296039 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 -2.112280 -0.698403 -0.728524 2 6 0 -1.199258 -1.364604 0.074539 3 6 0 -1.188946 1.364329 0.081566 4 6 0 -2.107680 0.709268 -0.724678 5 1 0 -2.653968 -1.234975 -1.505110 6 1 0 -1.096819 -2.444730 -0.019704 7 1 0 -1.080601 2.444490 -0.005370 8 1 0 -2.645604 1.253710 -1.498364 9 6 0 -0.790895 0.773827 1.419019 10 1 0 -1.506806 1.135904 2.169930 11 1 0 0.182849 1.175172 1.720520 12 6 0 -0.794212 -0.784368 1.414172 13 1 0 -1.508945 -1.148002 2.165531 14 1 0 0.178855 -1.191769 1.709827 15 6 0 2.405479 -0.003134 0.417454 16 6 0 0.759062 -0.691676 -0.974108 17 6 0 0.757899 0.697589 -0.967346 18 1 0 3.488388 -0.002293 0.235858 19 1 0 0.505735 -1.338668 -1.797347 20 1 0 0.507876 1.350500 -1.786945 21 1 0 2.204129 -0.008170 1.497454 22 8 0 1.815515 1.147499 -0.179757 23 8 0 1.815721 -1.148516 -0.190098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103971 1.0125796 0.9484474 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 650.5139705458 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= 1.05D-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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 -0.000042 -0.000087 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488667733 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000064132 0.000015609 -0.000058618 2 6 -0.000073033 -0.000005275 -0.000000608 3 6 0.000008204 0.000013520 0.000036709 4 6 0.000042150 -0.000016677 -0.000001635 5 1 -0.000000103 0.000000380 -0.000001508 6 1 -0.000002236 0.000001048 -0.000012410 7 1 0.000004486 -0.000017853 0.000012360 8 1 0.000003492 0.000000169 0.000002086 9 6 0.000002752 0.000006478 0.000014918 10 1 -0.000002410 -0.000001154 -0.000002391 11 1 -0.000000316 0.000000991 0.000010967 12 6 -0.000011580 -0.000019216 -0.000034028 13 1 -0.000015025 0.000000396 0.000004211 14 1 -0.000012364 0.000005377 0.000000726 15 6 -0.000006147 -0.000047005 0.000109278 16 6 0.000029881 0.000037496 0.000118417 17 6 -0.000106778 -0.000014499 -0.000012140 18 1 -0.000020360 0.000001394 0.000032649 19 1 0.000043348 -0.000002238 0.000032256 20 1 0.000001135 0.000001063 -0.000045999 21 1 -0.000047602 0.000004316 0.000026558 22 8 0.000069191 0.000038496 -0.000096000 23 8 0.000157448 -0.000002816 -0.000135796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157448 RMS 0.000043486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117100 RMS 0.000021047 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02897 0.00096 0.00215 0.00442 0.00568 Eigenvalues --- 0.00738 0.01096 0.01179 0.01214 0.01284 Eigenvalues --- 0.01517 0.01946 0.02108 0.02591 0.03030 Eigenvalues --- 0.03175 0.03593 0.03841 0.03967 0.04152 Eigenvalues --- 0.05198 0.05618 0.05869 0.06318 0.07033 Eigenvalues --- 0.07370 0.07915 0.08017 0.09041 0.09256 Eigenvalues --- 0.09777 0.10086 0.10434 0.11125 0.11744 Eigenvalues --- 0.11779 0.12308 0.14960 0.17429 0.18660 Eigenvalues --- 0.23526 0.25034 0.25870 0.26258 0.28389 Eigenvalues --- 0.28848 0.29801 0.30281 0.30435 0.31352 Eigenvalues --- 0.31766 0.32349 0.32565 0.33577 0.34397 Eigenvalues --- 0.35060 0.35519 0.36146 0.36206 0.37507 Eigenvalues --- 0.43146 0.45821 0.46917 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.49894 -0.46168 0.22506 -0.21061 0.18854 D84 D89 D74 R12 R7 1 -0.18754 0.17291 -0.16524 -0.15132 -0.15075 RFO step: Lambda0=3.734091524D-08 Lambda=-1.66302270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131910 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62008 0.00000 0.00000 0.00022 0.00022 2.62030 R2 2.66014 0.00002 0.00000 0.00007 0.00008 2.66021 R3 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R5 2.86302 -0.00001 0.00000 0.00016 0.00016 2.86317 R6 4.38625 -0.00009 0.00000 -0.00778 -0.00778 4.37847 R7 4.78501 -0.00007 0.00000 -0.00424 -0.00424 4.78078 R8 2.62067 0.00002 0.00000 -0.00028 -0.00028 2.62039 R9 2.05802 0.00001 0.00000 0.00000 0.00000 2.05802 R10 2.86337 0.00002 0.00000 -0.00020 -0.00020 2.86316 R11 4.36480 -0.00001 0.00000 0.00778 0.00778 4.37259 R12 4.76973 0.00002 0.00000 0.00383 0.00383 4.77356 R13 2.05657 0.00000 0.00000 0.00002 0.00002 2.05658 R14 4.96177 0.00003 0.00000 0.00605 0.00605 4.96783 R15 2.07655 0.00000 0.00000 0.00003 0.00003 2.07658 R16 2.07023 0.00000 0.00000 0.00005 0.00005 2.07028 R17 2.94458 0.00000 0.00000 -0.00006 -0.00006 2.94452 R18 2.07665 -0.00001 0.00000 -0.00004 -0.00004 2.07661 R19 2.07030 0.00001 0.00000 -0.00002 -0.00002 2.07028 R20 2.07498 0.00001 0.00000 0.00000 0.00000 2.07497 R21 2.07609 0.00002 0.00000 0.00006 0.00006 2.07615 R22 2.69157 0.00004 0.00000 0.00023 0.00022 2.69179 R23 2.69167 0.00009 0.00000 0.00019 0.00019 2.69186 R24 2.62536 -0.00002 0.00000 -0.00005 -0.00005 2.62532 R25 2.03573 0.00001 0.00000 0.00007 0.00007 2.03580 R26 2.63202 -0.00012 0.00000 0.00012 0.00012 2.63214 R27 2.03578 0.00002 0.00000 -0.00004 -0.00004 2.03574 R28 2.63294 -0.00006 0.00000 -0.00074 -0.00074 2.63220 A1 2.06776 0.00001 0.00000 -0.00034 -0.00034 2.06742 A2 2.09922 0.00000 0.00000 0.00017 0.00017 2.09939 A3 2.09048 0.00000 0.00000 0.00005 0.00005 2.09053 A4 2.08102 -0.00001 0.00000 -0.00018 -0.00018 2.08085 A5 2.09923 0.00001 0.00000 -0.00044 -0.00044 2.09879 A6 1.72603 -0.00001 0.00000 0.00101 0.00101 1.72704 A7 1.58110 -0.00002 0.00000 0.00064 0.00064 1.58175 A8 2.01663 0.00000 0.00000 -0.00016 -0.00016 2.01647 A9 1.74070 0.00000 0.00000 -0.00086 -0.00086 1.73984 A10 1.45338 0.00000 0.00000 -0.00105 -0.00105 1.45233 A11 1.63372 -0.00001 0.00000 0.00160 0.00160 1.63533 A12 2.05978 0.00000 0.00000 0.00205 0.00205 2.06183 A13 2.08059 0.00000 0.00000 0.00012 0.00012 2.08071 A14 2.09799 0.00001 0.00000 0.00074 0.00074 2.09873 A15 1.72949 0.00000 0.00000 -0.00164 -0.00164 1.72785 A16 1.58319 -0.00001 0.00000 -0.00148 -0.00148 1.58171 A17 2.01624 0.00000 0.00000 0.00014 0.00014 2.01638 A18 1.73777 0.00000 0.00000 0.00102 0.00102 1.73879 A19 1.63777 -0.00001 0.00000 -0.00159 -0.00159 1.63618 A20 2.06541 -0.00001 0.00000 -0.00195 -0.00195 2.06346 A21 2.06702 -0.00002 0.00000 0.00035 0.00035 2.06736 A22 2.09060 0.00001 0.00000 -0.00002 -0.00002 2.09058 A23 2.09955 0.00001 0.00000 -0.00016 -0.00016 2.09939 A24 1.87928 0.00000 0.00000 0.00020 0.00020 1.87949 A25 1.91097 0.00000 0.00000 -0.00006 -0.00006 1.91091 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.84450 0.00000 0.00000 -0.00019 -0.00019 1.84431 A28 1.90735 0.00000 0.00000 -0.00001 -0.00001 1.90734 A29 1.94883 0.00000 0.00000 0.00007 0.00007 1.94890 A30 1.96741 0.00000 0.00000 0.00008 0.00008 1.96749 A31 1.87963 0.00000 0.00000 -0.00017 -0.00017 1.87946 A32 1.91098 0.00000 0.00000 0.00004 0.00004 1.91102 A33 1.90727 0.00000 0.00000 0.00005 0.00005 1.90732 A34 1.94887 0.00000 0.00000 -0.00003 -0.00003 1.94885 A35 1.84431 0.00000 0.00000 0.00002 0.00002 1.84432 A36 1.92126 -0.00004 0.00000 -0.00034 -0.00034 1.92092 A37 1.91616 0.00002 0.00000 0.00000 0.00000 1.91616 A38 1.91603 0.00002 0.00000 0.00011 0.00011 1.91615 A39 1.91769 0.00005 0.00000 0.00018 0.00018 1.91788 A40 1.91744 0.00004 0.00000 0.00033 0.00033 1.91777 A41 1.87472 -0.00009 0.00000 -0.00028 -0.00028 1.87444 A42 1.86190 0.00003 0.00000 0.00186 0.00186 1.86375 A43 1.86573 -0.00004 0.00000 -0.00001 -0.00001 1.86572 A44 2.21944 -0.00002 0.00000 -0.00088 -0.00088 2.21855 A45 1.90275 0.00001 0.00000 -0.00057 -0.00057 1.90218 A46 1.99498 0.00001 0.00000 -0.00067 -0.00067 1.99430 A47 1.86667 -0.00002 0.00000 -0.00182 -0.00183 1.86484 A48 1.86491 -0.00001 0.00000 -0.00022 -0.00022 1.86470 A49 2.21749 0.00000 0.00000 0.00064 0.00063 2.21813 A50 1.90183 0.00001 0.00000 0.00062 0.00062 1.90245 A51 1.99382 0.00001 0.00000 0.00114 0.00114 1.99496 A52 1.44719 -0.00002 0.00000 0.00171 0.00171 1.44890 A53 1.86562 0.00003 0.00000 -0.00013 -0.00013 1.86549 A54 1.86551 0.00004 0.00000 0.00015 0.00015 1.86566 D1 -2.99530 0.00000 0.00000 -0.00080 -0.00080 -2.99610 D2 0.59976 -0.00002 0.00000 0.00117 0.00117 0.60093 D3 -1.13685 -0.00001 0.00000 -0.00125 -0.00125 -1.13810 D4 -1.55335 -0.00001 0.00000 -0.00163 -0.00163 -1.55498 D5 -0.09597 0.00001 0.00000 -0.00131 -0.00131 -0.09728 D6 -2.78409 -0.00001 0.00000 0.00065 0.00065 -2.78344 D7 1.76248 0.00000 0.00000 -0.00176 -0.00176 1.76072 D8 1.34598 0.00000 0.00000 -0.00214 -0.00214 1.34384 D9 0.00102 0.00001 0.00000 -0.00091 -0.00091 0.00011 D10 2.90034 0.00001 0.00000 -0.00018 -0.00018 2.90016 D11 -2.89956 0.00000 0.00000 -0.00042 -0.00042 -2.89998 D12 -0.00023 0.00000 0.00000 0.00031 0.00031 0.00007 D13 -0.56667 0.00002 0.00000 -0.00256 -0.00256 -0.56923 D14 1.53855 0.00001 0.00000 -0.00257 -0.00257 1.53598 D15 -2.74734 0.00001 0.00000 -0.00261 -0.00261 -2.74995 D16 3.01246 0.00000 0.00000 -0.00066 -0.00066 3.01180 D17 -1.16551 0.00000 0.00000 -0.00067 -0.00067 -1.16618 D18 0.83179 0.00000 0.00000 -0.00072 -0.00072 0.83107 D19 1.22202 0.00000 0.00000 -0.00048 -0.00048 1.22154 D20 -2.95595 0.00000 0.00000 -0.00048 -0.00048 -2.95644 D21 -0.95865 0.00000 0.00000 -0.00053 -0.00053 -0.95919 D22 1.33424 0.00000 0.00000 -0.00036 -0.00036 1.33388 D23 -2.84373 0.00000 0.00000 -0.00036 -0.00036 -2.84409 D24 -0.84643 0.00000 0.00000 -0.00041 -0.00041 -0.84684 D25 0.98581 0.00001 0.00000 0.00029 0.00029 0.98610 D26 3.01954 0.00002 0.00000 0.00054 0.00054 3.02008 D27 3.11330 0.00000 0.00000 0.00016 0.00016 3.11346 D28 -1.13615 0.00000 0.00000 0.00041 0.00041 -1.13574 D29 -1.13323 0.00000 0.00000 0.00022 0.00022 -1.13301 D30 0.90050 0.00000 0.00000 0.00046 0.00046 0.90097 D31 2.99729 -0.00001 0.00000 -0.00065 -0.00065 2.99664 D32 0.09925 0.00000 0.00000 -0.00140 -0.00140 0.09785 D33 -0.60295 0.00000 0.00000 0.00184 0.00184 -0.60112 D34 2.78219 0.00001 0.00000 0.00108 0.00108 2.78328 D35 1.14029 -0.00001 0.00000 -0.00087 -0.00087 1.13942 D36 -1.75775 0.00000 0.00000 -0.00162 -0.00162 -1.75937 D37 1.55805 -0.00001 0.00000 -0.00130 -0.00130 1.55675 D38 -1.33999 0.00000 0.00000 -0.00206 -0.00206 -1.34205 D39 -1.53260 0.00000 0.00000 -0.00329 -0.00329 -1.53590 D40 2.75325 0.00000 0.00000 -0.00314 -0.00314 2.75010 D41 0.57255 0.00000 0.00000 -0.00318 -0.00318 0.56938 D42 1.16646 0.00000 0.00000 -0.00091 -0.00091 1.16555 D43 -0.83088 0.00000 0.00000 -0.00076 -0.00076 -0.83164 D44 -3.01157 0.00001 0.00000 -0.00079 -0.00079 -3.01236 D45 2.95560 0.00000 0.00000 -0.00054 -0.00054 2.95505 D46 0.95826 0.00000 0.00000 -0.00039 -0.00039 0.95786 D47 -1.22244 0.00001 0.00000 -0.00043 -0.00043 -1.22286 D48 2.84319 0.00000 0.00000 -0.00023 -0.00023 2.84296 D49 0.84585 0.00000 0.00000 -0.00008 -0.00009 0.84577 D50 -1.33484 0.00001 0.00000 -0.00012 -0.00012 -1.33496 D51 -0.98689 0.00000 0.00000 0.00003 0.00003 -0.98687 D52 -3.02151 0.00000 0.00000 0.00031 0.00031 -3.02120 D53 -3.11411 0.00000 0.00000 0.00009 0.00009 -3.11402 D54 1.13446 0.00001 0.00000 0.00037 0.00037 1.13483 D55 1.13239 0.00000 0.00000 0.00014 0.00014 1.13253 D56 -0.90222 0.00001 0.00000 0.00042 0.00042 -0.90180 D57 0.77643 0.00000 0.00000 0.00059 0.00059 0.77701 D58 -0.00339 -0.00001 0.00000 0.00332 0.00332 -0.00007 D59 -2.09271 -0.00001 0.00000 0.00345 0.00345 -2.08925 D60 2.15647 0.00000 0.00000 0.00342 0.00342 2.15988 D61 2.08562 0.00000 0.00000 0.00356 0.00356 2.08918 D62 -0.00370 0.00000 0.00000 0.00369 0.00369 -0.00001 D63 -2.03771 0.00000 0.00000 0.00365 0.00365 -2.03406 D64 -2.16328 0.00000 0.00000 0.00336 0.00336 -2.15992 D65 2.03059 -0.00001 0.00000 0.00349 0.00349 2.03408 D66 -0.00343 0.00000 0.00000 0.00345 0.00345 0.00003 D67 2.23783 0.00000 0.00000 0.00061 0.00061 2.23845 D68 -1.92997 -0.00001 0.00000 0.00031 0.00031 -1.92967 D69 0.15521 0.00001 0.00000 0.00065 0.00065 0.15585 D70 -2.23713 -0.00001 0.00000 -0.00145 -0.00145 -2.23858 D71 1.93092 0.00001 0.00000 -0.00131 -0.00132 1.92960 D72 -0.15442 -0.00002 0.00000 -0.00156 -0.00156 -0.15598 D73 0.00020 0.00000 0.00000 0.00010 0.00010 0.00030 D74 -1.76919 -0.00001 0.00000 0.00361 0.00361 -1.76558 D75 2.01021 -0.00003 0.00000 -0.00080 -0.00080 2.00941 D76 1.76359 0.00002 0.00000 0.00323 0.00323 1.76682 D77 -0.00580 0.00002 0.00000 0.00674 0.00674 0.00093 D78 -2.50959 -0.00001 0.00000 0.00233 0.00233 -2.50726 D79 -2.00872 0.00002 0.00000 -0.00058 -0.00058 -2.00930 D80 2.50507 0.00002 0.00000 0.00293 0.00293 2.50801 D81 0.00129 0.00000 0.00000 -0.00147 -0.00147 -0.00019 D82 -1.91079 0.00000 0.00000 0.00000 0.00000 -1.91080 D83 0.09565 0.00002 0.00000 0.00188 0.00188 0.09753 D84 2.69548 0.00001 0.00000 -0.00148 -0.00148 2.69400 D85 2.24553 -0.00001 0.00000 -0.00400 -0.00400 2.24153 D86 -1.56168 0.00001 0.00000 0.00044 0.00044 -1.56124 D87 1.91344 -0.00004 0.00000 -0.00147 -0.00147 1.91197 D88 -0.09770 -0.00001 0.00000 0.00047 0.00047 -0.09723 D89 -2.69110 -0.00003 0.00000 -0.00315 -0.00315 -2.69425 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005885 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-8.128516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125956 0.679837 -0.659842 2 6 0 1.184967 1.359850 0.098310 3 6 0 1.165316 -1.368708 0.143303 4 6 0 2.115891 -0.727659 -0.636605 5 1 0 2.698765 1.203740 -1.422609 6 1 0 1.090686 2.438978 -0.014171 7 1 0 1.056012 -2.449560 0.066778 8 1 0 2.681008 -1.284636 -1.381462 9 6 0 0.716951 -0.758329 1.455552 10 1 0 1.400250 -1.113237 2.239564 11 1 0 -0.270056 -1.151340 1.723089 12 6 0 0.728118 0.799594 1.429854 13 1 0 1.416629 1.170315 2.201920 14 1 0 -0.253109 1.215264 1.684083 15 6 0 -2.433980 0.020831 0.322259 16 6 0 -0.731575 0.683075 -1.014015 17 6 0 -0.739777 -0.705958 -0.990448 18 1 0 -3.509363 0.023304 0.100418 19 1 0 -0.444936 1.317583 -1.836094 20 1 0 -0.459970 -1.370945 -1.790453 21 1 0 -2.273323 0.038467 1.408959 22 8 0 -1.828647 -1.140385 -0.238242 23 8 0 -1.815305 1.155220 -0.277343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386605 0.000000 3 C 2.400918 2.729000 0.000000 4 C 1.407724 2.400920 1.386648 0.000000 5 H 1.088300 2.151546 3.379502 2.165143 0.000000 6 H 2.140853 1.089063 3.811672 3.386158 2.468892 7 H 3.386130 3.811723 1.089057 2.140802 4.273583 8 H 2.165172 3.379522 2.151581 1.088298 2.488779 9 C 2.920360 2.558872 1.515121 2.516962 4.007631 10 H 3.485443 3.278334 2.124799 2.988840 4.523940 11 H 3.843493 3.326120 2.145522 3.382367 4.925009 12 C 2.516966 1.515126 2.558885 2.920389 3.490462 13 H 2.988878 2.124798 3.278369 3.485470 3.844763 14 H 3.382398 2.145611 3.326086 3.843528 4.285467 15 C 4.710820 3.865217 3.862354 4.709669 5.548776 16 C 2.879398 2.316986 3.024466 3.200105 3.493605 17 C 3.200336 3.026152 2.313873 2.877588 3.956928 18 H 5.724146 4.880891 4.877721 5.722817 6.500299 19 H 2.898236 2.529879 3.705008 3.489931 3.172820 20 H 3.488696 3.705467 2.526059 2.894865 4.091689 21 H 4.903565 3.927292 3.925081 4.902701 5.839289 22 O 4.373767 3.930180 3.026800 3.986027 5.234033 23 O 3.988211 3.030614 3.928264 4.373626 4.657340 6 7 8 9 10 6 H 0.000000 7 H 4.889331 0.000000 8 H 4.273630 2.468818 0.000000 9 C 3.538719 2.214480 3.490440 0.000000 10 H 4.218220 2.573958 3.844678 1.098878 0.000000 11 H 4.214270 2.487408 4.285415 1.095544 1.748748 12 C 2.214552 3.538714 4.007654 1.558175 2.183189 13 H 2.574258 4.218100 4.523944 2.183181 2.283920 14 H 2.487434 4.214310 4.925050 2.210953 2.909307 15 C 4.287645 4.283474 5.547073 3.437995 4.434353 16 C 2.720941 3.765233 3.956340 3.205407 4.284529 17 C 3.767538 2.717118 3.491351 2.847405 3.895968 18 H 5.197025 5.192190 6.498259 4.506559 5.474666 19 H 2.633451 4.479412 4.092647 4.061320 5.091619 20 H 4.480539 2.628862 3.168670 3.506707 4.446107 21 H 4.370848 4.367631 5.838018 3.094963 3.938460 22 O 4.624344 3.182488 4.654541 3.081391 4.070139 23 O 3.187802 4.621398 5.233432 3.616201 4.671243 11 12 13 14 15 11 H 0.000000 12 C 2.210991 0.000000 13 H 2.909341 1.098893 0.000000 14 H 2.366986 1.095546 1.748771 0.000000 15 C 2.831762 3.439783 4.436398 2.835037 0.000000 16 C 3.327134 2.848996 3.898002 2.791396 2.263267 17 C 2.789675 3.206130 4.285055 3.328823 2.263128 18 H 3.808670 4.508467 5.476983 3.812080 1.098029 19 H 4.335198 3.508672 4.448895 3.526884 3.208793 20 H 3.525518 4.061179 5.091038 4.336320 3.208942 21 H 2.351042 3.096515 3.940255 2.354105 1.098653 22 O 2.505224 3.617058 4.671781 3.424433 1.424435 23 O 3.421950 3.083828 4.073373 2.508237 1.424472 16 17 18 19 20 16 C 0.000000 17 C 1.389258 0.000000 18 H 3.064860 3.064706 0.000000 19 H 1.077300 2.212864 3.849149 0.000000 20 H 2.212606 1.077269 3.849432 2.688958 0.000000 21 H 2.943350 2.943312 1.800084 3.938211 3.938392 22 O 2.265038 1.392903 2.072118 3.241820 2.082257 23 O 1.392866 2.264788 2.072141 2.081821 3.241596 21 22 23 21 H 0.000000 22 O 2.073813 0.000000 23 O 2.073772 2.295977 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 -2.110602 -0.701937 -0.727220 2 6 0 -1.195800 -1.364456 0.077069 3 6 0 -1.192197 1.364541 0.079383 4 6 0 -2.108816 0.705785 -0.726001 5 1 0 -2.651008 -1.241085 -1.502899 6 1 0 -1.091621 -2.444646 -0.014550 7 1 0 -1.085711 2.444680 -0.010086 8 1 0 -2.647892 1.247691 -1.500680 9 6 0 -0.791248 0.777459 1.417354 10 1 0 -1.505937 1.140622 2.168929 11 1 0 0.182709 1.180386 1.716144 12 6 0 -0.793252 -0.780714 1.416026 13 1 0 -1.508885 -1.143296 2.167005 14 1 0 0.179681 -1.186597 1.714159 15 6 0 2.404836 -0.000942 0.417880 16 6 0 0.758379 -0.694017 -0.971798 17 6 0 0.758387 0.695239 -0.970027 18 1 0 3.487928 -0.000605 0.237379 19 1 0 0.506781 -1.343012 -1.794039 20 1 0 0.505955 1.345944 -1.790617 21 1 0 2.202754 -0.002465 1.497786 22 8 0 1.815342 1.147777 -0.183748 23 8 0 1.815548 -1.148199 -0.186819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102026 1.0127726 0.9486677 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 650.5372257024 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= 1.05D-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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001300 -0.000015 -0.000350 Ang= 0.15 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) = -500.488668651 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000036129 -0.000009726 -0.000027481 2 6 -0.000034050 -0.000010866 -0.000012314 3 6 -0.000005551 0.000007698 0.000000294 4 6 0.000049897 0.000008493 0.000018450 5 1 -0.000001735 0.000001923 -0.000000106 6 1 -0.000003916 0.000002875 -0.000006037 7 1 -0.000000893 -0.000013290 0.000004488 8 1 0.000002015 0.000001590 0.000000622 9 6 0.000007299 -0.000000059 0.000015284 10 1 0.000001851 0.000001490 0.000000644 11 1 0.000006566 -0.000001870 0.000005861 12 6 -0.000009544 -0.000002710 -0.000022192 13 1 -0.000004866 0.000000234 0.000001433 14 1 -0.000010556 0.000001328 -0.000002773 15 6 0.000011792 0.000034253 0.000016059 16 6 -0.000046406 -0.000014660 0.000023730 17 6 0.000102263 -0.000007697 -0.000009562 18 1 -0.000004300 0.000002887 0.000003851 19 1 0.000064838 -0.000007117 0.000023844 20 1 -0.000062713 -0.000017736 -0.000011345 21 1 0.000000463 -0.000005692 -0.000002049 22 8 -0.000002458 0.000023831 -0.000054970 23 8 -0.000023868 0.000004822 0.000034269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102263 RMS 0.000023378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042798 RMS 0.000009954 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00115 0.00234 0.00450 0.00538 Eigenvalues --- 0.00715 0.01099 0.01176 0.01219 0.01285 Eigenvalues --- 0.01514 0.01946 0.02101 0.02597 0.03028 Eigenvalues --- 0.03176 0.03591 0.03834 0.03965 0.04151 Eigenvalues --- 0.05195 0.05615 0.05871 0.06316 0.07033 Eigenvalues --- 0.07371 0.07915 0.08015 0.09042 0.09256 Eigenvalues --- 0.09780 0.10084 0.10433 0.11126 0.11744 Eigenvalues --- 0.11779 0.12309 0.14960 0.17428 0.18661 Eigenvalues --- 0.23525 0.25034 0.25869 0.26253 0.28387 Eigenvalues --- 0.28848 0.29802 0.30296 0.30436 0.31352 Eigenvalues --- 0.31766 0.32348 0.32565 0.33576 0.34398 Eigenvalues --- 0.35060 0.35518 0.36145 0.36206 0.37507 Eigenvalues --- 0.43143 0.45822 0.46916 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.50715 -0.45288 0.22838 -0.20921 0.19305 D84 D89 D74 R7 A52 1 -0.19077 0.17213 -0.16328 -0.15347 -0.14574 RFO step: Lambda0=1.368878703D-08 Lambda=-7.35484780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100270 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00003 0.00003 2.62033 R2 2.66021 0.00000 0.00000 0.00005 0.00005 2.66026 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R4 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R5 2.86317 -0.00001 0.00000 0.00002 0.00002 2.86319 R6 4.37847 -0.00004 0.00000 -0.00318 -0.00318 4.37529 R7 4.78078 -0.00004 0.00000 -0.00459 -0.00459 4.77619 R8 2.62039 0.00002 0.00000 -0.00012 -0.00012 2.62027 R9 2.05802 0.00001 0.00000 0.00001 0.00001 2.05803 R10 2.86316 0.00001 0.00000 -0.00003 -0.00003 2.86313 R11 4.37259 0.00000 0.00000 0.00396 0.00396 4.37654 R12 4.77356 0.00002 0.00000 0.00447 0.00447 4.77803 R13 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R14 4.96783 0.00001 0.00000 0.00585 0.00585 4.97368 R15 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R16 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R17 2.94452 0.00000 0.00000 -0.00001 -0.00001 2.94452 R18 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.07028 0.00001 0.00000 0.00000 0.00000 2.07028 R20 2.07497 0.00000 0.00000 -0.00005 -0.00005 2.07492 R21 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R22 2.69179 0.00002 0.00000 0.00011 0.00011 2.69190 R23 2.69186 -0.00003 0.00000 -0.00020 -0.00020 2.69166 R24 2.62532 -0.00001 0.00000 -0.00005 -0.00005 2.62526 R25 2.03580 0.00001 0.00000 -0.00002 -0.00002 2.03578 R26 2.63214 0.00003 0.00000 0.00014 0.00014 2.63228 R27 2.03574 0.00000 0.00000 -0.00001 -0.00001 2.03573 R28 2.63220 -0.00002 0.00000 -0.00004 -0.00004 2.63216 A1 2.06742 0.00001 0.00000 -0.00007 -0.00007 2.06735 A2 2.09939 -0.00001 0.00000 0.00003 0.00003 2.09942 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A4 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08082 A5 2.09879 0.00000 0.00000 -0.00023 -0.00023 2.09856 A6 1.72704 0.00000 0.00000 0.00050 0.00050 1.72753 A7 1.58175 -0.00001 0.00000 0.00012 0.00012 1.58187 A8 2.01647 0.00000 0.00000 -0.00004 -0.00004 2.01643 A9 1.73984 0.00000 0.00000 -0.00070 -0.00070 1.73913 A10 1.45233 0.00000 0.00000 -0.00083 -0.00083 1.45150 A11 1.63533 0.00000 0.00000 0.00087 0.00087 1.63620 A12 2.06183 0.00000 0.00000 0.00133 0.00133 2.06316 A13 2.08071 0.00001 0.00000 0.00006 0.00006 2.08077 A14 2.09873 0.00000 0.00000 0.00030 0.00029 2.09903 A15 1.72785 0.00000 0.00000 -0.00077 -0.00077 1.72708 A16 1.58171 0.00001 0.00000 -0.00031 -0.00031 1.58141 A17 2.01638 -0.00001 0.00000 0.00001 0.00001 2.01639 A18 1.73879 0.00000 0.00000 0.00084 0.00084 1.73962 A19 1.63618 0.00000 0.00000 -0.00088 -0.00088 1.63530 A20 2.06346 -0.00001 0.00000 -0.00137 -0.00137 2.06209 A21 2.06736 -0.00001 0.00000 0.00013 0.00013 2.06750 A22 2.09058 0.00000 0.00000 -0.00004 -0.00004 2.09055 A23 2.09939 0.00001 0.00000 -0.00006 -0.00006 2.09933 A24 1.87949 0.00000 0.00000 0.00017 0.00017 1.87966 A25 1.91091 0.00000 0.00000 -0.00009 -0.00009 1.91082 A26 1.96751 0.00000 0.00000 -0.00001 -0.00001 1.96750 A27 1.84431 0.00000 0.00000 -0.00011 -0.00011 1.84420 A28 1.90734 0.00000 0.00000 -0.00002 -0.00002 1.90732 A29 1.94890 0.00000 0.00000 0.00006 0.00006 1.94897 A30 1.96749 0.00000 0.00000 0.00006 0.00006 1.96755 A31 1.87946 0.00000 0.00000 -0.00020 -0.00020 1.87927 A32 1.91102 0.00000 0.00000 0.00011 0.00011 1.91114 A33 1.90732 0.00000 0.00000 -0.00005 -0.00005 1.90727 A34 1.94885 0.00000 0.00000 0.00003 0.00003 1.94888 A35 1.84432 0.00000 0.00000 0.00002 0.00002 1.84434 A36 1.92092 0.00000 0.00000 -0.00003 -0.00003 1.92089 A37 1.91616 0.00001 0.00000 -0.00004 -0.00004 1.91612 A38 1.91615 0.00000 0.00000 0.00006 0.00006 1.91620 A39 1.91788 0.00000 0.00000 -0.00004 -0.00004 1.91784 A40 1.91777 0.00001 0.00000 0.00016 0.00017 1.91794 A41 1.87444 -0.00001 0.00000 -0.00012 -0.00012 1.87432 A42 1.86375 0.00001 0.00000 0.00047 0.00047 1.86422 A43 1.86572 -0.00002 0.00000 -0.00019 -0.00019 1.86553 A44 2.21855 -0.00002 0.00000 -0.00009 -0.00009 2.21846 A45 1.90218 0.00002 0.00000 0.00016 0.00016 1.90235 A46 1.99430 0.00001 0.00000 0.00031 0.00031 1.99462 A47 1.86484 0.00000 0.00000 -0.00048 -0.00048 1.86437 A48 1.86470 0.00001 0.00000 0.00064 0.00064 1.86534 A49 2.21813 0.00003 0.00000 0.00047 0.00047 2.21859 A50 1.90245 -0.00002 0.00000 -0.00026 -0.00026 1.90220 A51 1.99496 -0.00001 0.00000 -0.00055 -0.00055 1.99440 A52 1.44890 0.00000 0.00000 -0.00014 -0.00014 1.44876 A53 1.86549 0.00002 0.00000 0.00001 0.00001 1.86550 A54 1.86566 -0.00001 0.00000 -0.00022 -0.00022 1.86544 D1 -2.99610 0.00000 0.00000 -0.00044 -0.00044 -2.99654 D2 0.60093 -0.00001 0.00000 0.00031 0.00031 0.60124 D3 -1.13810 -0.00001 0.00000 -0.00097 -0.00097 -1.13907 D4 -1.55498 -0.00001 0.00000 -0.00132 -0.00132 -1.55630 D5 -0.09728 0.00000 0.00000 -0.00061 -0.00061 -0.09789 D6 -2.78344 0.00000 0.00000 0.00014 0.00014 -2.78330 D7 1.76072 0.00000 0.00000 -0.00114 -0.00114 1.75958 D8 1.34384 0.00000 0.00000 -0.00149 -0.00149 1.34235 D9 0.00011 0.00001 0.00000 -0.00003 -0.00003 0.00007 D10 2.90016 0.00000 0.00000 0.00013 0.00013 2.90028 D11 -2.89998 0.00000 0.00000 0.00013 0.00013 -2.89984 D12 0.00007 0.00000 0.00000 0.00029 0.00029 0.00037 D13 -0.56923 0.00001 0.00000 -0.00129 -0.00129 -0.57052 D14 1.53598 0.00000 0.00000 -0.00144 -0.00144 1.53454 D15 -2.74995 0.00000 0.00000 -0.00146 -0.00146 -2.75142 D16 3.01180 0.00000 0.00000 -0.00058 -0.00058 3.01122 D17 -1.16618 0.00000 0.00000 -0.00073 -0.00073 -1.16690 D18 0.83107 0.00000 0.00000 -0.00075 -0.00075 0.83032 D19 1.22154 0.00001 0.00000 -0.00022 -0.00022 1.22132 D20 -2.95644 0.00000 0.00000 -0.00037 -0.00037 -2.95681 D21 -0.95919 0.00000 0.00000 -0.00039 -0.00039 -0.95958 D22 1.33388 0.00000 0.00000 -0.00023 -0.00023 1.33366 D23 -2.84409 0.00000 0.00000 -0.00038 -0.00038 -2.84447 D24 -0.84684 0.00000 0.00000 -0.00040 -0.00040 -0.84724 D25 0.98610 0.00000 0.00000 0.00012 0.00012 0.98622 D26 3.02008 0.00001 0.00000 0.00044 0.00044 3.02052 D27 3.11346 -0.00001 0.00000 0.00003 0.00003 3.11349 D28 -1.13574 0.00001 0.00000 0.00035 0.00035 -1.13539 D29 -1.13301 -0.00001 0.00000 0.00007 0.00007 -1.13294 D30 0.90097 0.00001 0.00000 0.00039 0.00039 0.90136 D31 2.99664 -0.00001 0.00000 -0.00027 -0.00027 2.99637 D32 0.09785 0.00000 0.00000 -0.00043 -0.00043 0.09741 D33 -0.60112 -0.00001 0.00000 0.00065 0.00065 -0.60047 D34 2.78328 0.00000 0.00000 0.00048 0.00048 2.78376 D35 1.13942 -0.00001 0.00000 -0.00080 -0.00080 1.13862 D36 -1.75937 0.00000 0.00000 -0.00097 -0.00097 -1.76034 D37 1.55675 -0.00001 0.00000 -0.00113 -0.00113 1.55562 D38 -1.34205 0.00000 0.00000 -0.00129 -0.00129 -1.34334 D39 -1.53590 0.00000 0.00000 -0.00170 -0.00170 -1.53759 D40 2.75010 0.00000 0.00000 -0.00161 -0.00161 2.74850 D41 0.56938 0.00001 0.00000 -0.00161 -0.00161 0.56776 D42 1.16555 0.00001 0.00000 -0.00080 -0.00080 1.16475 D43 -0.83164 0.00001 0.00000 -0.00071 -0.00071 -0.83235 D44 -3.01236 0.00001 0.00000 -0.00072 -0.00072 -3.01308 D45 2.95505 0.00001 0.00000 -0.00031 -0.00031 2.95475 D46 0.95786 0.00001 0.00000 -0.00022 -0.00022 0.95765 D47 -1.22286 0.00001 0.00000 -0.00022 -0.00022 -1.22309 D48 2.84296 -0.00001 0.00000 -0.00040 -0.00040 2.84256 D49 0.84577 0.00000 0.00000 -0.00031 -0.00031 0.84546 D50 -1.33496 0.00000 0.00000 -0.00032 -0.00032 -1.33528 D51 -0.98687 0.00000 0.00000 0.00005 0.00005 -0.98682 D52 -3.02120 0.00001 0.00000 0.00027 0.00027 -3.02093 D53 -3.11402 -0.00001 0.00000 -0.00003 -0.00003 -3.11405 D54 1.13483 0.00001 0.00000 0.00019 0.00019 1.13502 D55 1.13253 -0.00001 0.00000 0.00002 0.00002 1.13255 D56 -0.90180 0.00001 0.00000 0.00024 0.00024 -0.90157 D57 0.77701 -0.00002 0.00000 -0.00070 -0.00070 0.77632 D58 -0.00007 -0.00001 0.00000 0.00181 0.00181 0.00174 D59 -2.08925 0.00000 0.00000 0.00204 0.00204 -2.08721 D60 2.15988 0.00000 0.00000 0.00203 0.00203 2.16191 D61 2.08918 0.00000 0.00000 0.00200 0.00200 2.09118 D62 -0.00001 0.00000 0.00000 0.00224 0.00224 0.00223 D63 -2.03406 0.00000 0.00000 0.00223 0.00223 -2.03183 D64 -2.15992 0.00000 0.00000 0.00189 0.00189 -2.15804 D65 2.03408 0.00000 0.00000 0.00212 0.00212 2.03620 D66 0.00003 0.00000 0.00000 0.00211 0.00211 0.00213 D67 2.23845 0.00001 0.00000 0.00233 0.00233 2.24077 D68 -1.92967 0.00001 0.00000 0.00224 0.00224 -1.92743 D69 0.15585 0.00001 0.00000 0.00235 0.00235 0.15820 D70 -2.23858 0.00000 0.00000 -0.00203 -0.00202 -2.24061 D71 1.92960 0.00000 0.00000 -0.00213 -0.00213 1.92748 D72 -0.15598 0.00000 0.00000 -0.00210 -0.00210 -0.15809 D73 0.00030 0.00000 0.00000 0.00009 0.00009 0.00039 D74 -1.76558 -0.00001 0.00000 -0.00037 -0.00037 -1.76595 D75 2.00941 0.00000 0.00000 0.00046 0.00046 2.00987 D76 1.76682 -0.00001 0.00000 -0.00079 -0.00079 1.76603 D77 0.00093 -0.00003 0.00000 -0.00125 -0.00125 -0.00031 D78 -2.50726 -0.00001 0.00000 -0.00042 -0.00042 -2.50768 D79 -2.00930 0.00001 0.00000 -0.00001 -0.00001 -2.00931 D80 2.50801 -0.00001 0.00000 -0.00047 -0.00047 2.50753 D81 -0.00019 0.00001 0.00000 0.00036 0.00036 0.00017 D82 -1.91080 -0.00001 0.00000 0.00058 0.00058 -1.91022 D83 0.09753 -0.00001 0.00000 0.00111 0.00111 0.09864 D84 2.69400 0.00000 0.00000 0.00162 0.00162 2.69562 D85 2.24153 0.00000 0.00000 -0.00069 -0.00069 2.24084 D86 -1.56124 -0.00002 0.00000 -0.00145 -0.00145 -1.56269 D87 1.91197 -0.00002 0.00000 -0.00202 -0.00202 1.90995 D88 -0.09723 -0.00001 0.00000 -0.00167 -0.00167 -0.09891 D89 -2.69425 -0.00001 0.00000 -0.00135 -0.00135 -2.69560 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004727 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-3.609085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125263 0.679910 -0.660036 2 6 0 1.183592 1.359393 0.097775 3 6 0 1.166492 -1.369234 0.144000 4 6 0 2.116420 -0.727608 -0.636112 5 1 0 2.697531 1.203942 -1.423116 6 1 0 1.088623 2.438447 -0.014908 7 1 0 1.058014 -2.450198 0.067768 8 1 0 2.682171 -1.284424 -1.380612 9 6 0 0.716619 -0.758691 1.455638 10 1 0 1.398927 -1.113394 2.240618 11 1 0 -0.270656 -1.151799 1.722055 12 6 0 0.727696 0.799225 1.429694 13 1 0 1.416912 1.170041 2.201075 14 1 0 -0.253306 1.214924 1.684752 15 6 0 -2.433365 0.021499 0.322481 16 6 0 -0.731342 0.683220 -1.014184 17 6 0 -0.740058 -0.705791 -0.991172 18 1 0 -3.509108 0.024657 0.102538 19 1 0 -0.443595 1.317864 -1.835758 20 1 0 -0.460757 -1.370955 -1.791199 21 1 0 -2.270822 0.038339 1.408928 22 8 0 -1.829641 -1.139774 -0.239786 23 8 0 -1.815102 1.155709 -0.277633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386621 0.000000 3 C 2.400980 2.729072 0.000000 4 C 1.407749 2.400902 1.386586 0.000000 5 H 1.088298 2.151577 3.379522 2.165168 0.000000 6 H 2.140856 1.089070 3.811791 3.386173 2.468935 7 H 3.386191 3.811778 1.089064 2.140791 4.273580 8 H 2.165175 3.379516 2.151492 1.088300 2.488776 9 C 2.920604 2.558933 1.515105 2.517107 4.007888 10 H 3.486732 3.279150 2.124921 2.989851 4.525414 11 H 3.843169 3.325539 2.145445 3.382163 4.924607 12 C 2.516823 1.515136 2.558860 2.920159 3.490354 13 H 2.987967 2.124656 3.277528 3.484253 3.843943 14 H 3.382581 2.145703 3.326803 3.843884 4.285604 15 C 4.709558 3.863009 3.863285 4.709629 5.547196 16 C 2.878476 2.315305 3.025845 3.200488 3.492212 17 C 3.199982 3.025099 2.315967 2.878543 3.956094 18 H 5.723374 4.878830 4.879128 5.723466 6.499285 19 H 2.896263 2.527452 3.705714 3.489525 3.170162 20 H 3.488994 3.704984 2.528426 2.896543 4.091499 21 H 4.900794 3.923937 3.923829 4.900689 5.836406 22 O 4.373686 3.929295 3.029317 3.987274 5.233408 23 O 3.987367 3.028958 3.929760 4.374043 4.655998 6 7 8 9 10 6 H 0.000000 7 H 4.889439 0.000000 8 H 4.273676 2.468749 0.000000 9 C 3.538726 2.214481 3.490573 0.000000 10 H 4.218917 2.573818 3.845682 1.098887 0.000000 11 H 4.213614 2.487543 4.285245 1.095547 1.748682 12 C 2.214541 3.538742 4.007416 1.558172 2.183177 13 H 2.574336 4.217337 4.522583 2.183139 2.283849 14 H 2.487292 4.215129 4.925466 2.210973 2.908595 15 C 4.284841 4.285311 5.547493 3.437316 4.433249 16 C 2.718758 3.767058 3.957015 3.205576 4.284811 17 C 3.766085 2.719811 3.492583 2.848084 3.896904 18 H 5.194160 5.194681 6.499643 4.505694 5.473148 19 H 2.630379 4.480684 4.092612 4.060968 5.091439 20 H 4.479657 2.631956 3.170815 3.507567 4.447506 21 H 4.367344 4.367227 5.836384 3.092287 3.935131 22 O 4.622823 3.185962 4.656057 3.082714 4.071456 23 O 3.185288 4.623490 5.234145 3.616458 4.671231 11 12 13 14 15 11 H 0.000000 12 C 2.211035 0.000000 13 H 2.910032 1.098887 0.000000 14 H 2.367080 1.095547 1.748780 0.000000 15 C 2.830680 3.438471 4.435414 2.834202 0.000000 16 C 3.326640 2.848646 3.897420 2.792039 2.263058 17 C 2.789420 3.206238 4.285056 3.329661 2.263167 18 H 3.807158 4.506861 5.475530 3.810562 1.098001 19 H 4.334418 3.507717 4.447399 3.527151 3.209009 20 H 3.525213 4.061557 5.091223 4.337284 3.209011 21 H 2.348434 3.093620 3.937972 2.351766 1.098668 22 O 2.505873 3.617575 4.672596 3.425387 1.424493 23 O 3.421792 3.083482 4.073096 2.508718 1.424366 16 17 18 19 20 16 C 0.000000 17 C 1.389230 0.000000 18 H 3.065413 3.065517 0.000000 19 H 1.077290 2.212780 3.850551 0.000000 20 H 2.212827 1.077262 3.850508 2.689242 0.000000 21 H 2.942336 2.942354 1.800054 3.937503 3.937417 22 O 2.264787 1.392880 2.072122 3.241641 2.081867 23 O 1.392942 2.264960 2.072068 2.082085 3.241784 21 22 23 21 H 0.000000 22 O 2.073848 0.000000 23 O 2.073809 2.295841 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 -2.109532 -0.703842 -0.726772 2 6 0 -1.193838 -1.364457 0.078094 3 6 0 -1.194215 1.364615 0.078451 4 6 0 -2.109707 0.703907 -0.726509 5 1 0 -2.648983 -1.244272 -1.502221 6 1 0 -1.088401 -2.444622 -0.012461 7 1 0 -1.089098 2.444817 -0.011964 8 1 0 -2.649574 1.244503 -1.501555 9 6 0 -0.791659 0.779088 1.416602 10 1 0 -1.505704 1.142557 2.168655 11 1 0 0.182353 1.182926 1.713988 12 6 0 -0.792774 -0.779083 1.416796 13 1 0 -1.509028 -1.141289 2.167356 14 1 0 0.180056 -1.184152 1.716370 15 6 0 2.404040 0.000140 0.418659 16 6 0 0.758559 -0.694824 -0.970892 17 6 0 0.758398 0.694406 -0.971228 18 1 0 3.487451 0.000171 0.240260 19 1 0 0.506301 -1.345010 -1.791975 20 1 0 0.506280 1.344232 -1.792602 21 1 0 2.199898 0.000518 1.498195 22 8 0 1.815740 1.147915 -0.186070 23 8 0 1.815863 -1.147926 -0.185337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100356 1.0127791 0.9487194 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 650.5367468434 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= 1.05D-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\at3815optB3LYPexoMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000592 0.000031 -0.000219 Ang= 0.07 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) = -500.488668901 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016137 0.000006218 -0.000006836 2 6 0.000014225 -0.000000830 -0.000001345 3 6 -0.000006003 0.000011704 -0.000005081 4 6 0.000018129 0.000002062 0.000011357 5 1 0.000003204 0.000000815 0.000002751 6 1 -0.000000222 -0.000000283 -0.000001371 7 1 -0.000011217 -0.000004039 -0.000008087 8 1 -0.000001605 0.000000488 -0.000001278 9 6 0.000000233 -0.000005300 0.000002857 10 1 0.000007457 0.000001930 -0.000005202 11 1 0.000004829 -0.000002775 0.000008516 12 6 0.000000778 -0.000000972 -0.000001122 13 1 -0.000006680 0.000001366 0.000006209 14 1 -0.000003364 -0.000002035 -0.000007198 15 6 -0.000002511 -0.000039709 0.000001835 16 6 0.000047361 0.000010369 0.000010756 17 6 -0.000059787 0.000016817 0.000001700 18 1 0.000000844 -0.000000887 -0.000002490 19 1 -0.000018219 -0.000002247 0.000011086 20 1 0.000026830 0.000000056 -0.000003389 21 1 0.000000897 0.000005354 -0.000001392 22 8 -0.000030361 -0.000001700 0.000026537 23 8 0.000031317 0.000003598 -0.000038811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059787 RMS 0.000014792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032970 RMS 0.000005973 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02896 0.00116 0.00225 0.00436 0.00613 Eigenvalues --- 0.00708 0.01097 0.01176 0.01214 0.01286 Eigenvalues --- 0.01493 0.01936 0.02095 0.02604 0.03026 Eigenvalues --- 0.03175 0.03590 0.03827 0.03960 0.04152 Eigenvalues --- 0.05190 0.05612 0.05869 0.06318 0.07033 Eigenvalues --- 0.07370 0.07915 0.08015 0.09042 0.09256 Eigenvalues --- 0.09788 0.10084 0.10433 0.11128 0.11743 Eigenvalues --- 0.11779 0.12311 0.14960 0.17428 0.18661 Eigenvalues --- 0.23523 0.25034 0.25868 0.26257 0.28387 Eigenvalues --- 0.28848 0.29804 0.30315 0.30438 0.31352 Eigenvalues --- 0.31766 0.32348 0.32565 0.33577 0.34399 Eigenvalues --- 0.35060 0.35518 0.36145 0.36206 0.37506 Eigenvalues --- 0.43141 0.45823 0.46916 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D80 D76 1 -0.50705 -0.45374 0.22791 -0.20856 0.19263 D84 D89 D74 R7 R12 1 -0.18979 0.17079 -0.16256 -0.15398 -0.14555 RFO step: Lambda0=4.727036471D-12 Lambda=-1.35610266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029771 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 -0.00001 0.00000 0.00000 0.00000 2.62033 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86319 0.00000 0.00000 0.00000 0.00000 2.86320 R6 4.37529 0.00000 0.00000 -0.00020 -0.00020 4.37509 R7 4.77619 -0.00001 0.00000 0.00047 0.00047 4.77666 R8 2.62027 0.00001 0.00000 0.00000 0.00000 2.62026 R9 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R10 2.86313 0.00000 0.00000 0.00000 0.00000 2.86314 R11 4.37654 0.00000 0.00000 0.00017 0.00017 4.37671 R12 4.77803 0.00000 0.00000 -0.00069 -0.00069 4.77734 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 4.97368 0.00000 0.00000 -0.00107 -0.00107 4.97261 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R17 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R19 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07028 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07492 R21 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R22 2.69190 -0.00002 0.00000 -0.00009 -0.00009 2.69181 R23 2.69166 0.00003 0.00000 0.00011 0.00011 2.69178 R24 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62526 R25 2.03578 -0.00001 0.00000 -0.00002 -0.00002 2.03577 R26 2.63228 -0.00003 0.00000 -0.00002 -0.00002 2.63226 R27 2.03573 0.00001 0.00000 0.00001 0.00001 2.03574 R28 2.63216 0.00003 0.00000 -0.00001 -0.00001 2.63215 A1 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A2 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A5 2.09856 0.00000 0.00000 0.00007 0.00007 2.09863 A6 1.72753 0.00000 0.00000 -0.00003 -0.00003 1.72751 A7 1.58187 0.00000 0.00000 -0.00007 -0.00007 1.58180 A8 2.01643 0.00000 0.00000 -0.00001 -0.00001 2.01642 A9 1.73913 0.00000 0.00000 0.00001 0.00001 1.73915 A10 1.45150 0.00000 0.00000 0.00008 0.00008 1.45158 A11 1.63620 0.00000 0.00000 -0.00011 -0.00011 1.63608 A12 2.06316 0.00000 0.00000 -0.00014 -0.00014 2.06302 A13 2.08077 0.00000 0.00000 0.00003 0.00003 2.08080 A14 2.09903 0.00000 0.00000 -0.00010 -0.00010 2.09893 A15 1.72708 0.00000 0.00000 0.00010 0.00010 1.72718 A16 1.58141 0.00000 0.00000 0.00010 0.00010 1.58150 A17 2.01639 0.00000 0.00000 0.00004 0.00004 2.01643 A18 1.73962 0.00000 0.00000 -0.00018 -0.00018 1.73945 A19 1.63530 0.00000 0.00000 0.00014 0.00014 1.63544 A20 2.06209 0.00001 0.00000 0.00020 0.00020 2.06230 A21 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06748 A22 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A23 2.09933 0.00000 0.00000 0.00001 0.00001 2.09934 A24 1.87966 0.00000 0.00000 -0.00010 -0.00010 1.87956 A25 1.91082 0.00000 0.00000 0.00010 0.00010 1.91092 A26 1.96750 0.00000 0.00000 0.00000 0.00000 1.96750 A27 1.84420 0.00000 0.00000 0.00004 0.00004 1.84424 A28 1.90732 0.00000 0.00000 -0.00003 -0.00003 1.90729 A29 1.94897 0.00000 0.00000 -0.00002 -0.00002 1.94895 A30 1.96755 0.00000 0.00000 -0.00001 -0.00001 1.96754 A31 1.87927 0.00000 0.00000 0.00011 0.00011 1.87938 A32 1.91114 0.00000 0.00000 -0.00008 -0.00008 1.91105 A33 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A34 1.94888 0.00000 0.00000 0.00002 0.00002 1.94890 A35 1.84434 0.00000 0.00000 -0.00004 -0.00004 1.84431 A36 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A37 1.91612 0.00000 0.00000 0.00002 0.00002 1.91614 A38 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91616 A39 1.91784 0.00001 0.00000 0.00003 0.00003 1.91786 A40 1.91794 -0.00001 0.00000 -0.00004 -0.00004 1.91790 A41 1.87432 0.00000 0.00000 0.00000 0.00000 1.87433 A42 1.86422 0.00001 0.00000 0.00021 0.00021 1.86443 A43 1.86553 0.00000 0.00000 0.00010 0.00010 1.86563 A44 2.21846 0.00001 0.00000 -0.00006 -0.00006 2.21840 A45 1.90235 -0.00001 0.00000 -0.00014 -0.00014 1.90221 A46 1.99462 -0.00001 0.00000 -0.00021 -0.00021 1.99440 A47 1.86437 -0.00001 0.00000 -0.00021 -0.00021 1.86416 A48 1.86534 0.00000 0.00000 0.00004 0.00004 1.86538 A49 2.21859 -0.00001 0.00000 0.00001 0.00000 2.21860 A50 1.90220 0.00001 0.00000 0.00016 0.00016 1.90235 A51 1.99440 0.00000 0.00000 0.00024 0.00024 1.99464 A52 1.44876 0.00000 0.00000 0.00043 0.00043 1.44919 A53 1.86550 -0.00001 0.00000 -0.00007 -0.00007 1.86544 A54 1.86544 0.00001 0.00000 0.00003 0.00003 1.86547 D1 -2.99654 0.00000 0.00000 0.00008 0.00008 -2.99645 D2 0.60124 0.00000 0.00000 -0.00005 -0.00005 0.60119 D3 -1.13907 0.00000 0.00000 0.00008 0.00008 -1.13899 D4 -1.55630 0.00000 0.00000 0.00014 0.00014 -1.55615 D5 -0.09789 0.00000 0.00000 0.00010 0.00010 -0.09779 D6 -2.78330 0.00000 0.00000 -0.00003 -0.00003 -2.78333 D7 1.75958 0.00000 0.00000 0.00010 0.00010 1.75968 D8 1.34235 0.00000 0.00000 0.00016 0.00016 1.34252 D9 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D10 2.90028 0.00000 0.00000 -0.00017 -0.00017 2.90011 D11 -2.89984 0.00000 0.00000 -0.00012 -0.00012 -2.89996 D12 0.00037 0.00000 0.00000 -0.00019 -0.00019 0.00017 D13 -0.57052 0.00000 0.00000 0.00050 0.00050 -0.57002 D14 1.53454 0.00000 0.00000 0.00057 0.00057 1.53511 D15 -2.75142 0.00000 0.00000 0.00054 0.00054 -2.75088 D16 3.01122 0.00000 0.00000 0.00037 0.00037 3.01159 D17 -1.16690 0.00000 0.00000 0.00043 0.00043 -1.16647 D18 0.83032 0.00000 0.00000 0.00041 0.00041 0.83073 D19 1.22132 0.00000 0.00000 0.00041 0.00041 1.22173 D20 -2.95681 0.00000 0.00000 0.00048 0.00048 -2.95633 D21 -0.95958 0.00000 0.00000 0.00045 0.00045 -0.95913 D22 1.33366 0.00000 0.00000 0.00034 0.00034 1.33400 D23 -2.84447 0.00000 0.00000 0.00041 0.00041 -2.84406 D24 -0.84724 0.00000 0.00000 0.00038 0.00038 -0.84686 D25 0.98622 0.00001 0.00000 0.00025 0.00025 0.98647 D26 3.02052 0.00000 0.00000 0.00024 0.00024 3.02076 D27 3.11349 0.00000 0.00000 0.00024 0.00024 3.11373 D28 -1.13539 0.00000 0.00000 0.00023 0.00023 -1.13516 D29 -1.13294 0.00001 0.00000 0.00021 0.00021 -1.13273 D30 0.90136 0.00000 0.00000 0.00020 0.00020 0.90156 D31 2.99637 0.00000 0.00000 -0.00010 -0.00010 2.99627 D32 0.09741 0.00000 0.00000 -0.00002 -0.00002 0.09739 D33 -0.60047 -0.00001 0.00000 -0.00017 -0.00017 -0.60064 D34 2.78376 0.00000 0.00000 -0.00009 -0.00009 2.78367 D35 1.13862 0.00000 0.00000 0.00004 0.00004 1.13866 D36 -1.76034 0.00000 0.00000 0.00011 0.00011 -1.76022 D37 1.55562 0.00000 0.00000 0.00011 0.00011 1.55573 D38 -1.34334 0.00000 0.00000 0.00018 0.00018 -1.34315 D39 -1.53759 0.00000 0.00000 0.00071 0.00071 -1.53688 D40 2.74850 0.00000 0.00000 0.00066 0.00066 2.74916 D41 0.56776 0.00000 0.00000 0.00061 0.00061 0.56837 D42 1.16475 0.00000 0.00000 0.00064 0.00064 1.16539 D43 -0.83235 0.00000 0.00000 0.00059 0.00059 -0.83176 D44 -3.01308 0.00000 0.00000 0.00054 0.00054 -3.01254 D45 2.95475 0.00000 0.00000 0.00053 0.00053 2.95527 D46 0.95765 0.00000 0.00000 0.00047 0.00047 0.95812 D47 -1.22309 0.00000 0.00000 0.00042 0.00042 -1.22267 D48 2.84256 0.00000 0.00000 0.00049 0.00049 2.84305 D49 0.84546 0.00000 0.00000 0.00044 0.00044 0.84590 D50 -1.33528 0.00000 0.00000 0.00039 0.00039 -1.33489 D51 -0.98682 0.00001 0.00000 0.00027 0.00027 -0.98655 D52 -3.02093 0.00000 0.00000 0.00017 0.00017 -3.02076 D53 -3.11405 0.00001 0.00000 0.00026 0.00026 -3.11379 D54 1.13502 0.00000 0.00000 0.00016 0.00016 1.13518 D55 1.13255 0.00001 0.00000 0.00021 0.00021 1.13276 D56 -0.90157 0.00000 0.00000 0.00012 0.00012 -0.90145 D57 0.77632 0.00001 0.00000 0.00013 0.00013 0.77644 D58 0.00174 0.00000 0.00000 -0.00072 -0.00072 0.00102 D59 -2.08721 -0.00001 0.00000 -0.00085 -0.00085 -2.08806 D60 2.16191 0.00000 0.00000 -0.00082 -0.00082 2.16109 D61 2.09118 0.00000 0.00000 -0.00087 -0.00087 2.09031 D62 0.00223 -0.00001 0.00000 -0.00100 -0.00100 0.00123 D63 -2.03183 0.00000 0.00000 -0.00097 -0.00097 -2.03280 D64 -2.15804 0.00000 0.00000 -0.00084 -0.00084 -2.15888 D65 2.03620 0.00000 0.00000 -0.00097 -0.00097 2.03523 D66 0.00213 0.00000 0.00000 -0.00094 -0.00094 0.00119 D67 2.24077 0.00000 0.00000 -0.00009 -0.00009 2.24068 D68 -1.92743 0.00000 0.00000 -0.00002 -0.00002 -1.92745 D69 0.15820 0.00000 0.00000 -0.00005 -0.00005 0.15815 D70 -2.24061 0.00000 0.00000 -0.00023 -0.00023 -2.24084 D71 1.92748 0.00000 0.00000 -0.00022 -0.00022 1.92726 D72 -0.15809 0.00000 0.00000 -0.00023 -0.00023 -0.15831 D73 0.00039 -0.00001 0.00000 -0.00030 -0.00030 0.00009 D74 -1.76595 0.00001 0.00000 0.00048 0.00048 -1.76547 D75 2.00987 0.00000 0.00000 -0.00028 -0.00028 2.00959 D76 1.76603 0.00000 0.00000 0.00032 0.00032 1.76635 D77 -0.00031 0.00002 0.00000 0.00110 0.00110 0.00079 D78 -2.50768 0.00001 0.00000 0.00034 0.00034 -2.50734 D79 -2.00931 -0.00001 0.00000 -0.00046 -0.00046 -2.00977 D80 2.50753 0.00000 0.00000 0.00032 0.00032 2.50786 D81 0.00017 -0.00001 0.00000 -0.00044 -0.00044 -0.00027 D82 -1.91022 0.00000 0.00000 0.00017 0.00017 -1.91005 D83 0.09864 0.00001 0.00000 0.00040 0.00040 0.09904 D84 2.69562 0.00000 0.00000 -0.00021 -0.00021 2.69541 D85 2.24084 -0.00001 0.00000 -0.00058 -0.00058 2.24026 D86 -1.56269 0.00000 0.00000 0.00019 0.00019 -1.56250 D87 1.90995 0.00000 0.00000 0.00014 0.00014 1.91009 D88 -0.09891 0.00000 0.00000 0.00029 0.00029 -0.09861 D89 -2.69560 0.00000 0.00000 -0.00027 -0.00027 -2.69588 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-6.780289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3153 -DE/DX = 0.0 ! ! R7 R(2,19) 2.5275 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(3,17) 2.316 -DE/DX = 0.0 ! ! R12 R(3,20) 2.5284 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R14 R(7,20) 2.632 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R17 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(15,18) 1.098 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R26 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R28 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4502 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.288 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7789 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.222 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.2384 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9803 -DE/DX = 0.0 ! ! A7 A(1,2,19) 90.6344 -DE/DX = 0.0 ! ! A8 A(6,2,12) 115.533 -DE/DX = 0.0 ! ! A9 A(6,2,16) 99.6451 -DE/DX = 0.0 ! ! A10 A(6,2,19) 83.1647 -DE/DX = 0.0 ! ! A11 A(12,2,16) 93.7471 -DE/DX = 0.0 ! ! A12 A(12,2,19) 118.2104 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.2193 -DE/DX = 0.0 ! ! A14 A(4,3,9) 120.2655 -DE/DX = 0.0 ! ! A15 A(4,3,17) 98.9546 -DE/DX = 0.0 ! ! A16 A(4,3,20) 90.608 -DE/DX = 0.0 ! ! A17 A(7,3,9) 115.5307 -DE/DX = 0.0 ! ! A18 A(7,3,17) 99.6731 -DE/DX = 0.0 ! ! A19 A(9,3,17) 93.6955 -DE/DX = 0.0 ! ! A20 A(9,3,20) 118.1493 -DE/DX = 0.0 ! ! A21 A(1,4,3) 118.4588 -DE/DX = 0.0 ! ! A22 A(1,4,8) 119.7794 -DE/DX = 0.0 ! ! A23 A(3,4,8) 120.2827 -DE/DX = 0.0 ! ! A24 A(3,9,10) 107.6965 -DE/DX = 0.0 ! ! A25 A(3,9,11) 109.482 -DE/DX = 0.0 ! ! A26 A(3,9,12) 112.7294 -DE/DX = 0.0 ! ! A27 A(10,9,11) 105.6647 -DE/DX = 0.0 ! ! A28 A(10,9,12) 109.2816 -DE/DX = 0.0 ! ! A29 A(11,9,12) 111.6675 -DE/DX = 0.0 ! ! A30 A(2,12,9) 112.7325 -DE/DX = 0.0 ! ! A31 A(2,12,13) 107.6741 -DE/DX = 0.0 ! ! A32 A(2,12,14) 109.5001 -DE/DX = 0.0 ! ! A33 A(9,12,13) 109.2786 -DE/DX = 0.0 ! ! A34 A(9,12,14) 111.6626 -DE/DX = 0.0 ! ! A35 A(13,12,14) 105.6731 -DE/DX = 0.0 ! ! A36 A(18,15,21) 110.0589 -DE/DX = 0.0 ! ! A37 A(18,15,22) 109.7857 -DE/DX = 0.0 ! ! A38 A(18,15,23) 109.7902 -DE/DX = 0.0 ! ! A39 A(21,15,22) 109.884 -DE/DX = 0.0 ! ! A40 A(21,15,23) 109.8897 -DE/DX = 0.0 ! ! A41 A(22,15,23) 107.3908 -DE/DX = 0.0 ! ! A42 A(2,16,17) 106.812 -DE/DX = 0.0 ! ! A43 A(2,16,23) 106.8868 -DE/DX = 0.0 ! ! A44 A(17,16,19) 127.1086 -DE/DX = 0.0 ! ! A45 A(17,16,23) 108.9964 -DE/DX = 0.0 ! ! A46 A(19,16,23) 114.2832 -DE/DX = 0.0 ! ! A47 A(3,17,16) 106.8205 -DE/DX = 0.0 ! ! A48 A(3,17,22) 106.876 -DE/DX = 0.0 ! ! A49 A(16,17,20) 127.1161 -DE/DX = 0.0 ! ! A50 A(16,17,22) 108.9878 -DE/DX = 0.0 ! ! A51 A(20,17,22) 114.2709 -DE/DX = 0.0 ! ! A52 A(7,20,17) 83.0077 -DE/DX = 0.0 ! ! A53 A(15,22,17) 106.8855 -DE/DX = 0.0 ! ! A54 A(15,23,16) 106.8816 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.689 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.4484 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.264 -DE/DX = 0.0 ! ! D4 D(4,1,2,19) -89.1692 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -5.6087 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -159.4713 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) 100.8163 -DE/DX = 0.0 ! ! D8 D(5,1,2,19) 76.9111 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0043 -DE/DX = 0.0 ! ! D10 D(2,1,4,8) 166.1741 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.1488 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 0.021 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -32.6882 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 87.9229 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) -157.6446 -DE/DX = 0.0 ! ! D16 D(6,2,12,9) 172.5304 -DE/DX = 0.0 ! ! D17 D(6,2,12,13) -66.8585 -DE/DX = 0.0 ! ! D18 D(6,2,12,14) 47.574 -DE/DX = 0.0 ! ! D19 D(16,2,12,9) 69.9764 -DE/DX = 0.0 ! ! D20 D(16,2,12,13) -169.4126 -DE/DX = 0.0 ! ! D21 D(16,2,12,14) -54.98 -DE/DX = 0.0 ! ! D22 D(19,2,12,9) 76.4129 -DE/DX = 0.0 ! ! D23 D(19,2,12,13) -162.976 -DE/DX = 0.0 ! ! D24 D(19,2,12,14) -48.5435 -DE/DX = 0.0 ! ! D25 D(1,2,16,17) 56.5062 -DE/DX = 0.0 ! ! D26 D(1,2,16,23) 173.0632 -DE/DX = 0.0 ! ! D27 D(6,2,16,17) 178.3899 -DE/DX = 0.0 ! ! D28 D(6,2,16,23) -65.0531 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) -64.9128 -DE/DX = 0.0 ! ! D30 D(12,2,16,23) 51.6443 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 171.6793 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 5.5813 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -34.4043 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) 159.4977 -DE/DX = 0.0 ! ! D35 D(17,3,4,1) 65.238 -DE/DX = 0.0 ! ! D36 D(17,3,4,8) -100.86 -DE/DX = 0.0 ! ! D37 D(20,3,4,1) 89.1305 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) -76.9675 -DE/DX = 0.0 ! ! D39 D(4,3,9,10) -88.0975 -DE/DX = 0.0 ! ! D40 D(4,3,9,11) 157.4772 -DE/DX = 0.0 ! ! D41 D(4,3,9,12) 32.5305 -DE/DX = 0.0 ! ! D42 D(7,3,9,10) 66.7353 -DE/DX = 0.0 ! ! D43 D(7,3,9,11) -47.69 -DE/DX = 0.0 ! ! D44 D(7,3,9,12) -172.6368 -DE/DX = 0.0 ! ! D45 D(17,3,9,10) 169.2945 -DE/DX = 0.0 ! ! D46 D(17,3,9,11) 54.8691 -DE/DX = 0.0 ! ! D47 D(17,3,9,12) -70.0776 -DE/DX = 0.0 ! ! D48 D(20,3,9,10) 162.8665 -DE/DX = 0.0 ! ! D49 D(20,3,9,11) 48.4411 -DE/DX = 0.0 ! ! D50 D(20,3,9,12) -76.5056 -DE/DX = 0.0 ! ! D51 D(4,3,17,16) -56.5406 -DE/DX = 0.0 ! ! D52 D(4,3,17,22) -173.0866 -DE/DX = 0.0 ! ! D53 D(7,3,17,16) -178.422 -DE/DX = 0.0 ! ! D54 D(7,3,17,22) 65.032 -DE/DX = 0.0 ! ! D55 D(9,3,17,16) 64.8901 -DE/DX = 0.0 ! ! D56 D(9,3,17,22) -51.6559 -DE/DX = 0.0 ! ! D57 D(17,7,20,3) 44.4797 -DE/DX = 0.0 ! ! D58 D(3,9,12,2) 0.0997 -DE/DX = 0.0 ! ! D59 D(3,9,12,13) -119.5883 -DE/DX = 0.0 ! ! D60 D(3,9,12,14) 123.8684 -DE/DX = 0.0 ! ! D61 D(10,9,12,2) 119.8158 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) 0.1279 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) -116.4155 -DE/DX = 0.0 ! ! D64 D(11,9,12,2) -123.6464 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) 116.6656 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) 0.1223 -DE/DX = 0.0 ! ! D67 D(18,15,22,17) 128.3869 -DE/DX = 0.0 ! ! D68 D(21,15,22,17) -110.4334 -DE/DX = 0.0 ! ! D69 D(23,15,22,17) 9.0642 -DE/DX = 0.0 ! ! D70 D(18,15,23,16) -128.3775 -DE/DX = 0.0 ! ! D71 D(21,15,23,16) 110.4363 -DE/DX = 0.0 ! ! D72 D(22,15,23,16) -9.0577 -DE/DX = 0.0 ! ! D73 D(2,16,17,3) 0.0224 -DE/DX = 0.0 ! ! D74 D(2,16,17,20) -101.1816 -DE/DX = 0.0 ! ! D75 D(2,16,17,22) 115.1572 -DE/DX = 0.0 ! ! D76 D(19,16,17,3) 101.1861 -DE/DX = 0.0 ! ! D77 D(19,16,17,20) -0.018 -DE/DX = 0.0 ! ! D78 D(19,16,17,22) -143.6792 -DE/DX = 0.0 ! ! D79 D(23,16,17,3) -115.1249 -DE/DX = 0.0 ! ! D80 D(23,16,17,20) 143.6711 -DE/DX = 0.0 ! ! D81 D(23,16,17,22) 0.0099 -DE/DX = 0.0 ! ! D82 D(2,16,23,15) -109.4473 -DE/DX = 0.0 ! ! D83 D(17,16,23,15) 5.6516 -DE/DX = 0.0 ! ! D84 D(19,16,23,15) 154.4475 -DE/DX = 0.0 ! ! D85 D(16,17,20,7) 128.3907 -DE/DX = 0.0 ! ! D86 D(22,17,20,7) -89.5353 -DE/DX = 0.0 ! ! D87 D(3,17,22,15) 109.432 -DE/DX = 0.0 ! ! D88 D(16,17,22,15) -5.6669 -DE/DX = 0.0 ! ! D89 D(20,17,22,15) -154.4466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125263 0.679910 -0.660036 2 6 0 1.183592 1.359393 0.097775 3 6 0 1.166492 -1.369234 0.144000 4 6 0 2.116420 -0.727608 -0.636112 5 1 0 2.697531 1.203942 -1.423116 6 1 0 1.088623 2.438447 -0.014908 7 1 0 1.058014 -2.450198 0.067768 8 1 0 2.682171 -1.284424 -1.380612 9 6 0 0.716619 -0.758691 1.455638 10 1 0 1.398927 -1.113394 2.240618 11 1 0 -0.270656 -1.151799 1.722055 12 6 0 0.727696 0.799225 1.429694 13 1 0 1.416912 1.170041 2.201075 14 1 0 -0.253306 1.214924 1.684752 15 6 0 -2.433365 0.021499 0.322481 16 6 0 -0.731342 0.683220 -1.014184 17 6 0 -0.740058 -0.705791 -0.991172 18 1 0 -3.509108 0.024657 0.102538 19 1 0 -0.443595 1.317864 -1.835758 20 1 0 -0.460757 -1.370955 -1.791199 21 1 0 -2.270822 0.038339 1.408928 22 8 0 -1.829641 -1.139774 -0.239786 23 8 0 -1.815102 1.155709 -0.277633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386621 0.000000 3 C 2.400980 2.729072 0.000000 4 C 1.407749 2.400902 1.386586 0.000000 5 H 1.088298 2.151577 3.379522 2.165168 0.000000 6 H 2.140856 1.089070 3.811791 3.386173 2.468935 7 H 3.386191 3.811778 1.089064 2.140791 4.273580 8 H 2.165175 3.379516 2.151492 1.088300 2.488776 9 C 2.920604 2.558933 1.515105 2.517107 4.007888 10 H 3.486732 3.279150 2.124921 2.989851 4.525414 11 H 3.843169 3.325539 2.145445 3.382163 4.924607 12 C 2.516823 1.515136 2.558860 2.920159 3.490354 13 H 2.987967 2.124656 3.277528 3.484253 3.843943 14 H 3.382581 2.145703 3.326803 3.843884 4.285604 15 C 4.709558 3.863009 3.863285 4.709629 5.547196 16 C 2.878476 2.315305 3.025845 3.200488 3.492212 17 C 3.199982 3.025099 2.315967 2.878543 3.956094 18 H 5.723374 4.878830 4.879128 5.723466 6.499285 19 H 2.896263 2.527452 3.705714 3.489525 3.170162 20 H 3.488994 3.704984 2.528426 2.896543 4.091499 21 H 4.900794 3.923937 3.923829 4.900689 5.836406 22 O 4.373686 3.929295 3.029317 3.987274 5.233408 23 O 3.987367 3.028958 3.929760 4.374043 4.655998 6 7 8 9 10 6 H 0.000000 7 H 4.889439 0.000000 8 H 4.273676 2.468749 0.000000 9 C 3.538726 2.214481 3.490573 0.000000 10 H 4.218917 2.573818 3.845682 1.098887 0.000000 11 H 4.213614 2.487543 4.285245 1.095547 1.748682 12 C 2.214541 3.538742 4.007416 1.558172 2.183177 13 H 2.574336 4.217337 4.522583 2.183139 2.283849 14 H 2.487292 4.215129 4.925466 2.210973 2.908595 15 C 4.284841 4.285311 5.547493 3.437316 4.433249 16 C 2.718758 3.767058 3.957015 3.205576 4.284811 17 C 3.766085 2.719811 3.492583 2.848084 3.896904 18 H 5.194160 5.194681 6.499643 4.505694 5.473148 19 H 2.630379 4.480684 4.092612 4.060968 5.091439 20 H 4.479657 2.631956 3.170815 3.507567 4.447506 21 H 4.367344 4.367227 5.836384 3.092287 3.935131 22 O 4.622823 3.185962 4.656057 3.082714 4.071456 23 O 3.185288 4.623490 5.234145 3.616458 4.671231 11 12 13 14 15 11 H 0.000000 12 C 2.211035 0.000000 13 H 2.910032 1.098887 0.000000 14 H 2.367080 1.095547 1.748780 0.000000 15 C 2.830680 3.438471 4.435414 2.834202 0.000000 16 C 3.326640 2.848646 3.897420 2.792039 2.263058 17 C 2.789420 3.206238 4.285056 3.329661 2.263167 18 H 3.807158 4.506861 5.475530 3.810562 1.098001 19 H 4.334418 3.507717 4.447399 3.527151 3.209009 20 H 3.525213 4.061557 5.091223 4.337284 3.209011 21 H 2.348434 3.093620 3.937972 2.351766 1.098668 22 O 2.505873 3.617575 4.672596 3.425387 1.424493 23 O 3.421792 3.083482 4.073096 2.508718 1.424366 16 17 18 19 20 16 C 0.000000 17 C 1.389230 0.000000 18 H 3.065413 3.065517 0.000000 19 H 1.077290 2.212780 3.850551 0.000000 20 H 2.212827 1.077262 3.850508 2.689242 0.000000 21 H 2.942336 2.942354 1.800054 3.937503 3.937417 22 O 2.264787 1.392880 2.072122 3.241641 2.081867 23 O 1.392942 2.264960 2.072068 2.082085 3.241784 21 22 23 21 H 0.000000 22 O 2.073848 0.000000 23 O 2.073809 2.295841 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 -2.109532 -0.703842 -0.726772 2 6 0 -1.193838 -1.364457 0.078094 3 6 0 -1.194215 1.364615 0.078451 4 6 0 -2.109707 0.703907 -0.726509 5 1 0 -2.648983 -1.244272 -1.502221 6 1 0 -1.088401 -2.444622 -0.012461 7 1 0 -1.089098 2.444817 -0.011964 8 1 0 -2.649574 1.244503 -1.501555 9 6 0 -0.791659 0.779088 1.416602 10 1 0 -1.505704 1.142557 2.168655 11 1 0 0.182353 1.182926 1.713988 12 6 0 -0.792774 -0.779083 1.416796 13 1 0 -1.509028 -1.141289 2.167356 14 1 0 0.180056 -1.184152 1.716370 15 6 0 2.404040 0.000140 0.418659 16 6 0 0.758559 -0.694824 -0.970892 17 6 0 0.758398 0.694406 -0.971228 18 1 0 3.487451 0.000171 0.240260 19 1 0 0.506301 -1.345010 -1.791975 20 1 0 0.506280 1.344232 -1.792602 21 1 0 2.199898 0.000518 1.498195 22 8 0 1.815740 1.147915 -0.186070 23 8 0 1.815863 -1.147926 -0.185337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100356 1.0127791 0.9487194 ********************************************************************** 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 -- -19.17683 -19.17682 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63629 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71282 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79878 0.81071 0.82848 Alpha virt. eigenvalues -- 0.84213 0.85443 0.86450 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88521 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94031 0.95124 1.00793 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02725 1.09210 1.09921 1.11415 1.14922 Alpha virt. eigenvalues -- 1.15188 1.18948 1.20403 1.25129 1.26439 Alpha virt. eigenvalues -- 1.36725 1.37044 1.39834 1.42706 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47577 1.49203 1.52643 1.58522 Alpha virt. eigenvalues -- 1.63999 1.66110 1.72044 1.72342 1.75843 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86002 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90841 1.93563 1.95823 1.97651 1.97838 Alpha virt. eigenvalues -- 1.98103 2.00054 2.01937 2.04159 2.08891 Alpha virt. eigenvalues -- 2.12022 2.14083 2.16022 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27988 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37120 2.40152 2.43438 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52226 2.54536 2.59891 2.62741 Alpha virt. eigenvalues -- 2.64519 2.67568 2.69295 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86684 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13121 4.00624 4.10579 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26809 4.36207 4.37017 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17682 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00117 0.00008 0.00019 0.00039 0.00111 7 3PX -0.00046 0.00005 0.00024 -0.00003 0.00054 8 3PY -0.00016 0.00021 0.00025 -0.00018 0.00035 9 3PZ -0.00027 0.00008 0.00019 -0.00008 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00008 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 -0.00001 0.00012 -0.00042 0.00084 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00007 19 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00115 -0.00010 -0.00079 0.00155 -0.00366 22 3PX -0.00005 -0.00012 -0.00019 0.00092 -0.00074 23 3PY 0.00048 -0.00010 -0.00067 0.00039 -0.00136 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 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0.00000 0.26983 168 3PZ 0.00000 0.00000 0.30848 169 4XX 0.00000 0.00000 0.00000 0.00104 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50358 177 2PX 0.00000 0.64794 178 2PY 0.00000 0.00000 0.66558 179 2PZ 0.00000 0.00000 0.00000 0.71653 180 3S 0.45245 0.00000 0.00000 0.00000 0.75618 181 3PX 0.00000 0.20363 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21179 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26580 182 3PY 0.00000 0.26976 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64895 4 2PY 0.74794 5 2PZ 0.68319 6 3S 0.50003 7 3PX 0.32198 8 3PY 0.20205 9 3PZ 0.30106 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72534 20 2PZ 0.68247 21 3S 0.59625 22 3PX 0.32770 23 3PY 0.24314 24 3PZ 0.25791 25 4XX -0.01515 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61238 34 2PY 0.72538 35 2PZ 0.68240 36 3S 0.59613 37 3PX 0.32764 38 3PY 0.24306 39 3PZ 0.25800 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00536 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70502 48 2PX 0.64895 49 2PY 0.74797 50 2PZ 0.68312 51 3S 0.50000 52 3PX 0.32196 53 3PY 0.20201 54 3PZ 0.30112 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35111 63 6 H 1S 0.53359 64 2S 0.34360 65 7 H 1S 0.53359 66 2S 0.34362 67 8 H 1S 0.53307 68 2S 0.35109 69 9 C 1S 1.99220 70 2S 0.68131 71 2PX 0.72500 72 2PY 0.68459 73 2PZ 0.69616 74 3S 0.58937 75 3PX 0.33287 76 3PY 0.27008 77 3PZ 0.28729 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00061 81 4XY 0.00716 82 4XZ 0.00967 83 4YZ 0.00762 84 10 H 1S 0.52953 85 2S 0.32411 86 11 H 1S 0.53199 87 2S 0.32142 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72498 91 2PY 0.68461 92 2PZ 0.69613 93 3S 0.58932 94 3PX 0.33280 95 3PY 0.27011 96 3PZ 0.28726 97 4XX 0.00504 98 4YY -0.00217 99 4ZZ -0.00063 100 4XY 0.00717 101 4XZ 0.00970 102 4YZ 0.00761 103 13 H 1S 0.52953 104 2S 0.32407 105 14 H 1S 0.53199 106 2S 0.32150 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73001 110 2PY 0.53059 111 2PZ 0.72493 112 3S 0.45532 113 3PX 0.24765 114 3PY 0.09849 115 3PZ 0.23701 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70393 124 2PX 0.59315 125 2PY 0.75712 126 2PZ 0.65427 127 3S 0.49499 128 3PX 0.25388 129 3PY 0.17402 130 3PZ 0.26760 131 4XX -0.00743 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70395 139 2PX 0.59318 140 2PY 0.75705 141 2PZ 0.65431 142 3S 0.49500 143 3PX 0.25389 144 3PY 0.17396 145 3PZ 0.26761 146 4XX -0.00743 147 4YY 0.00526 148 4ZZ -0.00002 149 4XY 0.01112 150 4XZ 0.01090 151 4YZ 0.01425 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52971 157 2S 0.30215 158 21 H 1S 0.54161 159 2S 0.31784 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96360 164 2PZ 1.01231 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55965 168 3PZ 0.56876 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89931 177 2PX 0.93700 178 2PY 0.96353 179 2PZ 1.01237 180 3S 1.00625 181 3PX 0.52125 182 3PY 0.55956 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906415 0.553332 -0.043930 0.509932 0.367136 -0.042420 2 C 0.553332 4.999393 -0.022711 -0.043946 -0.052131 0.361916 3 C -0.043930 -0.022711 4.999097 0.553509 0.006076 0.000137 4 C 0.509932 -0.043946 0.553509 4.906022 -0.051744 0.007380 5 H 0.367136 -0.052131 0.006076 -0.051744 0.624217 -0.007994 6 H -0.042420 0.361916 0.000137 0.007380 -0.007994 0.613634 7 H 0.007379 0.000137 0.361914 -0.042411 -0.000145 -0.000004 8 H -0.051759 0.006079 -0.052125 0.367125 -0.007408 -0.000145 9 C -0.031243 -0.033005 0.374487 -0.023518 -0.000155 0.005214 10 H 0.001681 0.002391 -0.039404 -0.005844 -0.000001 -0.000112 11 H 0.001076 0.001381 -0.033848 0.003488 0.000017 -0.000156 12 C -0.023519 0.374460 -0.033038 -0.031219 0.005697 -0.051195 13 H -0.005878 -0.039464 0.002377 0.001694 -0.000049 -0.000651 14 H 0.003496 -0.033785 0.001396 0.001071 -0.000199 -0.000675 15 C -0.000126 0.000260 0.000261 -0.000126 0.000000 -0.000038 16 C -0.016927 0.109683 -0.006337 -0.022806 0.000631 -0.008910 17 C -0.022871 -0.006311 0.109633 -0.016865 -0.000075 0.001101 18 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 19 H -0.004213 -0.018640 0.001041 0.002102 0.000298 -0.000383 20 H 0.002109 0.001040 -0.018605 -0.004214 0.000020 -0.000034 21 H -0.000062 0.000715 0.000714 -0.000062 0.000000 0.000009 22 O 0.000475 -0.000389 -0.010793 0.000579 0.000001 -0.000011 23 O 0.000581 -0.010804 -0.000388 0.000474 -0.000014 0.000524 7 8 9 10 11 12 1 C 0.007379 -0.051759 -0.031243 0.001681 0.001076 -0.023519 2 C 0.000137 0.006079 -0.033005 0.002391 0.001381 0.374460 3 C 0.361914 -0.052125 0.374487 -0.039404 -0.033848 -0.033038 4 C -0.042411 0.367125 -0.023518 -0.005844 0.003488 -0.031219 5 H -0.000145 -0.007408 -0.000155 -0.000001 0.000017 0.005697 6 H -0.000004 -0.000145 0.005214 -0.000112 -0.000156 -0.051195 7 H 0.613629 -0.007996 -0.051207 -0.000663 -0.000657 0.005215 8 H -0.007996 0.624226 0.005699 -0.000050 -0.000199 -0.000156 9 C -0.051207 0.005699 5.060693 0.375806 0.352705 0.333685 10 H -0.000663 -0.000050 0.375806 0.602100 -0.042579 -0.034059 11 H -0.000657 -0.000199 0.352705 -0.042579 0.605993 -0.027678 12 C 0.005215 -0.000156 0.333685 -0.034059 -0.027678 5.060497 13 H -0.000112 -0.000001 -0.034058 -0.012447 0.004410 0.375827 14 H -0.000156 0.000017 -0.027677 0.004399 -0.012412 0.352787 15 C -0.000038 0.000000 -0.000452 -0.000014 -0.000298 -0.000445 16 C 0.001097 -0.000074 -0.014409 0.000342 0.000551 -0.004151 17 C -0.008888 0.000632 -0.004089 0.002065 -0.010552 -0.014430 18 H 0.000000 0.000000 0.000066 -0.000002 0.000261 0.000065 19 H -0.000033 0.000020 0.000285 0.000003 -0.000050 0.000463 20 H -0.000377 0.000297 0.000459 -0.000059 0.000524 0.000286 21 H 0.000009 0.000000 0.000529 0.000089 -0.001816 0.000515 22 O 0.000523 -0.000014 -0.004533 0.000029 0.013129 0.000323 23 O -0.000011 0.000001 0.000319 -0.000028 0.000124 -0.004469 13 14 15 16 17 18 1 C -0.005878 0.003496 -0.000126 -0.016927 -0.022871 0.000006 2 C -0.039464 -0.033785 0.000260 0.109683 -0.006311 -0.000074 3 C 0.002377 0.001396 0.000261 -0.006337 0.109633 -0.000074 4 C 0.001694 0.001071 -0.000126 -0.022806 -0.016865 0.000006 5 H -0.000049 -0.000199 0.000000 0.000631 -0.000075 0.000000 6 H -0.000651 -0.000675 -0.000038 -0.008910 0.001101 0.000000 7 H -0.000112 -0.000156 -0.000038 0.001097 -0.008888 0.000000 8 H -0.000001 0.000017 0.000000 -0.000074 0.000632 0.000000 9 C -0.034058 -0.027677 -0.000452 -0.014409 -0.004089 0.000066 10 H -0.012447 0.004399 -0.000014 0.000342 0.002065 -0.000002 11 H 0.004410 -0.012412 -0.000298 0.000551 -0.010552 0.000261 12 C 0.375827 0.352787 -0.000445 -0.004151 -0.014430 0.000065 13 H 0.602088 -0.042556 -0.000014 0.002064 0.000341 -0.000002 14 H -0.042556 0.605881 -0.000288 -0.010467 0.000555 0.000257 15 C -0.000014 -0.000288 4.669059 -0.058180 -0.058167 0.366223 16 C 0.002064 -0.010467 -0.058180 4.923721 0.490220 0.003980 17 C 0.000341 0.000555 -0.058167 0.490220 4.923745 0.003984 18 H -0.000002 0.000257 0.366223 0.003980 0.003984 0.618318 19 H -0.000059 0.000520 0.005648 0.381032 -0.042180 0.000081 20 H 0.000003 -0.000050 0.005650 -0.042177 0.381024 0.000081 21 H 0.000088 -0.001793 0.360623 0.004886 0.004889 -0.072758 22 O -0.000028 0.000123 0.255639 -0.039185 0.230635 -0.035467 23 O 0.000029 0.013039 0.255670 0.230654 -0.039168 -0.035479 19 20 21 22 23 1 C -0.004213 0.002109 -0.000062 0.000475 0.000581 2 C -0.018640 0.001040 0.000715 -0.000389 -0.010804 3 C 0.001041 -0.018605 0.000714 -0.010793 -0.000388 4 C 0.002102 -0.004214 -0.000062 0.000579 0.000474 5 H 0.000298 0.000020 0.000000 0.000001 -0.000014 6 H -0.000383 -0.000034 0.000009 -0.000011 0.000524 7 H -0.000033 -0.000377 0.000009 0.000523 -0.000011 8 H 0.000020 0.000297 0.000000 -0.000014 0.000001 9 C 0.000285 0.000459 0.000529 -0.004533 0.000319 10 H 0.000003 -0.000059 0.000089 0.000029 -0.000028 11 H -0.000050 0.000524 -0.001816 0.013129 0.000124 12 C 0.000463 0.000286 0.000515 0.000323 -0.004469 13 H -0.000059 0.000003 0.000088 -0.000028 0.000029 14 H 0.000520 -0.000050 -0.001793 0.000123 0.013039 15 C 0.005648 0.005650 0.360623 0.255639 0.255670 16 C 0.381032 -0.042177 0.004886 -0.039185 0.230654 17 C -0.042180 0.381024 0.004889 0.230635 -0.039168 18 H 0.000081 0.000081 -0.072758 -0.035467 -0.035479 19 H 0.540704 -0.000192 -0.000394 0.002501 -0.036727 20 H -0.000192 0.540699 -0.000394 -0.036737 0.002500 21 H -0.000394 -0.000394 0.665546 -0.050948 -0.050940 22 O 0.002501 -0.036737 -0.050948 8.190595 -0.042486 23 O -0.036727 0.002500 -0.050940 -0.042486 8.190553 Mulliken charges: 1 1 C -0.110670 2 C -0.149527 3 C -0.149389 4 C -0.110625 5 H 0.115821 6 H 0.122812 7 H 0.122796 8 H 0.115830 9 C -0.285602 10 H 0.146357 11 H 0.146583 12 C -0.285463 13 H 0.146399 14 H 0.146512 15 C 0.199153 16 C 0.074761 17 C 0.074774 18 H 0.150527 19 H 0.168172 20 H 0.168144 21 H 0.140552 22 O -0.473962 23 O -0.473954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005151 2 C -0.026715 3 C -0.026594 4 C 0.005205 9 C 0.007338 12 C 0.007448 15 C 0.490231 16 C 0.242934 17 C 0.242918 22 O -0.473962 23 O -0.473954 Electronic spatial extent (au): = 1462.8437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2909 Y= -0.0001 Z= -0.2505 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2571 ZZ= -61.0974 XY= -0.0009 XZ= 2.5919 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5898 YY= -1.7850 ZZ= 3.3748 XY= -0.0009 XZ= 2.5919 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3295 YYY= -0.0010 ZZZ= -4.5907 XYY= -4.5869 XXY= 0.0061 XXZ= 2.3227 XZZ= 4.2929 YZZ= 0.0006 YYZ= -4.6290 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3062 YYYY= -454.0202 ZZZZ= -400.8147 XXXY= -0.0031 XXXZ= 25.2447 YYYX= -0.0138 YYYZ= 0.0061 ZZZX= -1.4234 ZZZY= -0.0005 XXYY= -270.2943 XXZZ= -230.4535 YYZZ= -137.0178 XXYZ= -0.0025 YYXZ= 2.4738 ZZXY= -0.0025 N-N= 6.505367468434D+02 E-N=-2.466042083961D+03 KE= 4.958566789001D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176832 29.026228 2 O -19.176825 29.026274 3 O -10.292293 15.888379 4 O -10.238599 15.880975 5 O -10.238017 15.892082 6 O -10.186438 15.889947 7 O -10.186416 15.884568 8 O -10.180369 15.882767 9 O -10.180193 15.889175 10 O -10.169364 15.876093 11 O -10.168861 15.885783 12 O -1.107163 2.296507 13 O -1.013188 2.785726 14 O -0.829084 1.400532 15 O -0.765906 1.721672 16 O -0.733697 1.473760 17 O -0.728678 1.513930 18 O -0.643752 1.895225 19 O -0.614527 1.756499 20 O -0.603990 1.457229 21 O -0.584677 1.408526 22 O -0.532369 1.336083 23 O -0.511537 1.178794 24 O -0.494178 0.996028 25 O -0.470192 1.352476 26 O -0.446712 1.573940 27 O -0.443547 1.142694 28 O -0.441046 1.574088 29 O -0.405582 1.357453 30 O -0.397900 1.212985 31 O -0.389633 1.719129 32 O -0.384149 1.292302 33 O -0.373292 1.574722 34 O -0.355252 2.366943 35 O -0.348812 1.413645 36 O -0.328575 1.796837 37 O -0.319422 1.470276 38 O -0.317077 1.391278 39 O -0.286260 1.368537 40 O -0.198011 1.279516 41 O -0.185593 1.798739 42 V -0.006991 1.479502 43 V 0.010189 1.673746 44 V 0.083791 0.940084 45 V 0.112324 0.984518 46 V 0.119133 1.770220 47 V 0.122470 1.842147 48 V 0.123160 1.000631 49 V 0.135168 1.073474 50 V 0.144244 1.535525 51 V 0.145261 1.041149 52 V 0.163943 1.653242 53 V 0.171441 1.388300 54 V 0.177646 1.367759 55 V 0.192697 1.271044 56 V 0.197772 2.353405 57 V 0.203000 1.219657 58 V 0.228885 1.314427 59 V 0.236120 1.143642 60 V 0.242724 1.412661 61 V 0.249116 1.439804 62 V 0.304383 1.683446 63 V 0.313628 1.479619 64 V 0.326616 1.752264 65 V 0.370131 2.525759 66 V 0.432162 1.929603 67 V 0.473982 1.814286 68 V 0.477981 1.842619 69 V 0.491398 1.616003 70 V 0.508306 2.036326 71 V 0.523167 2.095495 72 V 0.546535 2.522556 73 V 0.547867 1.755863 74 V 0.548669 2.108185 75 V 0.568906 2.371525 76 V 0.579348 2.171892 77 V 0.607434 2.323850 78 V 0.613352 1.951020 79 V 0.618224 1.942393 80 V 0.636294 2.358762 81 V 0.663089 2.521750 82 V 0.678634 2.532082 83 V 0.712822 2.399514 84 V 0.722926 2.418425 85 V 0.740941 2.512488 86 V 0.751902 2.579587 87 V 0.775365 2.174495 88 V 0.795751 2.393736 89 V 0.798779 2.614899 90 V 0.810706 2.533098 91 V 0.828478 2.500788 92 V 0.842129 2.285791 93 V 0.854430 2.766015 94 V 0.864498 2.706488 95 V 0.880601 2.597137 96 V 0.884447 2.490873 97 V 0.885206 2.708812 98 V 0.887086 2.868698 99 V 0.898056 2.577246 100 V 0.913851 2.700548 101 V 0.937168 2.655877 102 V 0.940307 2.589488 103 V 0.951243 2.715016 104 V 1.007933 2.256314 105 V 1.014392 2.336388 106 V 1.022959 2.836170 107 V 1.027255 2.464922 108 V 1.092102 3.075992 109 V 1.099211 2.654245 110 V 1.114153 2.823407 111 V 1.149220 2.616256 112 V 1.151883 2.999928 113 V 1.189475 2.470923 114 V 1.204027 2.548086 115 V 1.251286 2.394647 116 V 1.264393 2.522620 117 V 1.367254 2.620458 118 V 1.370438 2.851469 119 V 1.398344 2.557576 120 V 1.427063 2.655559 121 V 1.432152 2.569711 122 V 1.438580 2.643545 123 V 1.475773 2.604593 124 V 1.492026 2.727387 125 V 1.526427 2.731830 126 V 1.585221 2.729025 127 V 1.639992 2.848121 128 V 1.661095 2.867830 129 V 1.720443 2.847477 130 V 1.723419 2.956333 131 V 1.758431 2.890009 132 V 1.770897 3.084007 133 V 1.794203 3.089701 134 V 1.860024 3.080385 135 V 1.877764 3.223047 136 V 1.885328 3.369014 137 V 1.908408 3.243906 138 V 1.935631 3.247711 139 V 1.958233 3.419398 140 V 1.976507 3.549833 141 V 1.978382 3.699175 142 V 1.981030 3.551777 143 V 2.000539 3.502455 144 V 2.019366 3.666361 145 V 2.041595 3.521293 146 V 2.088908 3.490926 147 V 2.120223 3.689716 148 V 2.140830 3.517907 149 V 2.160216 3.640656 150 V 2.230122 3.505960 151 V 2.254884 3.549644 152 V 2.262019 3.557662 153 V 2.279884 3.600160 154 V 2.291944 3.680183 155 V 2.309610 3.817533 156 V 2.318547 3.601896 157 V 2.371201 3.779193 158 V 2.401524 3.845031 159 V 2.434379 3.875158 160 V 2.448092 3.771486 161 V 2.451437 3.854076 162 V 2.484068 3.927471 163 V 2.522263 3.909268 164 V 2.545364 4.007323 165 V 2.598907 4.362519 166 V 2.627412 4.427896 167 V 2.645193 4.262190 168 V 2.675684 4.223197 169 V 2.692954 4.304544 170 V 2.694415 4.368969 171 V 2.736152 4.291580 172 V 2.765937 4.303061 173 V 2.803889 4.577660 174 V 2.866839 4.485830 175 V 2.879938 4.651903 176 V 2.944574 4.768128 177 V 3.105766 4.916569 178 V 3.131207 4.838764 179 V 4.006244 10.862559 180 V 4.105793 10.794511 181 V 4.127665 10.147701 182 V 4.252012 10.394558 183 V 4.268089 10.250213 184 V 4.362073 10.479366 185 V 4.370173 10.258876 186 V 4.448584 10.340591 187 V 4.489347 10.367764 188 V 4.649644 10.705247 189 V 4.874565 11.552783 Total kinetic energy from orbitals= 4.958566789002D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|AT3815|03-N ov-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.12 52630443,0.6799099639,-0.6600355541|C,1.1835924405,1.3593927234,0.0977 74627|C,1.1664922002,-1.3692343938,0.1439996502|C,2.1164198229,-0.7276 084614,-0.6361124923|H,2.6975311801,1.2039416712,-1.4231162231|H,1.088 6227676,2.4384466277,-0.0149079639|H,1.0580139943,-2.4501975073,0.0677 683717|H,2.682171477,-1.2844235338,-1.3806115876|C,0.7166185916,-0.758 6914493,1.455637765|H,1.3989267158,-1.11339429,2.2406182532|H,-0.27065 62679,-1.1517991099,1.7220553371|C,0.7276956295,0.7992248693,1.4296935 619|H,1.416911654,1.170041253,2.2010751773|H,-0.2533056581,1.214923807 2,1.6847516247|C,-2.4333653073,0.0214992588,0.3224809484|C,-0.73134208 05,0.6832204926,-1.0141841716|C,-0.7400580324,-0.7057914648,-0.9911720 235|H,-3.5091076921,0.0246566124,0.1025380265|H,-0.4435951352,1.317863 9299,-1.8357579194|H,-0.4607571459,-1.3709545811,-1.7911989649|H,-2.27 08219442,0.0383390167,1.4089280077|O,-1.8296413567,-1.1397735665,-0.23 97855775|O,-1.8151018978,1.1557091317,-0.2776328728||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.4886689|RMSD=5.236e-009|RMSF=1.479e-005|Dipo le=-0.1105905,-0.0009922,-0.1028601|Quadrupole=-1.0287189,-1.3256157,2 .3543346,-0.0371721,-2.0625701,0.0735539|PG=C01 [X(C9H12O2)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 16 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:52:28 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optB3LYPexoMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1252630443,0.6799099639,-0.6600355541 C,0,1.1835924405,1.3593927234,0.097774627 C,0,1.1664922002,-1.3692343938,0.1439996502 C,0,2.1164198229,-0.7276084614,-0.6361124923 H,0,2.6975311801,1.2039416712,-1.4231162231 H,0,1.0886227676,2.4384466277,-0.0149079639 H,0,1.0580139943,-2.4501975073,0.0677683717 H,0,2.682171477,-1.2844235338,-1.3806115876 C,0,0.7166185916,-0.7586914493,1.455637765 H,0,1.3989267158,-1.11339429,2.2406182532 H,0,-0.2706562679,-1.1517991099,1.7220553371 C,0,0.7276956295,0.7992248693,1.4296935619 H,0,1.416911654,1.170041253,2.2010751773 H,0,-0.2533056581,1.2149238072,1.6847516247 C,0,-2.4333653073,0.0214992588,0.3224809484 C,0,-0.7313420805,0.6832204926,-1.0141841716 C,0,-0.7400580324,-0.7057914648,-0.9911720235 H,0,-3.5091076921,0.0246566124,0.1025380265 H,0,-0.4435951352,1.3178639299,-1.8357579194 H,0,-0.4607571459,-1.3709545811,-1.7911989649 H,0,-2.2708219442,0.0383390167,1.4089280077 O,0,-1.8296413567,-1.1397735665,-0.2397855775 O,0,-1.8151018978,1.1557091317,-0.2776328728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3153 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.5275 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.316 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.5284 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R14 R(7,20) 2.632 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4502 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.288 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7789 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.222 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.2384 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.9803 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 90.6344 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 115.533 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 99.6451 calculate D2E/DX2 analytically ! ! A10 A(6,2,19) 83.1647 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 93.7471 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 118.2104 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 119.2193 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 120.2655 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 98.9546 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 90.608 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 115.5307 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 99.6731 calculate D2E/DX2 analytically ! ! A19 A(9,3,17) 93.6955 calculate D2E/DX2 analytically ! ! A20 A(9,3,20) 118.1493 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.4588 calculate D2E/DX2 analytically ! ! A22 A(1,4,8) 119.7794 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 120.2827 calculate D2E/DX2 analytically ! ! A24 A(3,9,10) 107.6965 calculate D2E/DX2 analytically ! ! A25 A(3,9,11) 109.482 calculate D2E/DX2 analytically ! ! A26 A(3,9,12) 112.7294 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 105.6647 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 109.2816 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 111.6675 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 112.7325 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 107.6741 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 109.5001 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 109.2786 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 111.6626 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 105.6731 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 110.0589 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 109.7857 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 109.7902 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 109.884 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 109.8897 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 107.3908 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 106.812 calculate D2E/DX2 analytically ! ! A43 A(2,16,23) 106.8868 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 127.1086 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 108.9964 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 114.2832 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 106.8205 calculate D2E/DX2 analytically ! ! A48 A(3,17,22) 106.876 calculate D2E/DX2 analytically ! ! A49 A(16,17,20) 127.1161 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 108.9878 calculate D2E/DX2 analytically ! ! A51 A(20,17,22) 114.2709 calculate D2E/DX2 analytically ! ! A52 A(7,20,17) 83.0077 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 106.8855 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 106.8816 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.689 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.4484 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.264 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,19) -89.1692 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -5.6087 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -159.4713 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) 100.8163 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,19) 76.9111 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0043 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 166.1741 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -166.1488 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 0.021 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -32.6882 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 87.9229 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -157.6446 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,9) 172.5304 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -66.8585 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 47.574 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,9) 69.9764 calculate D2E/DX2 analytically ! ! D20 D(16,2,12,13) -169.4126 calculate D2E/DX2 analytically ! ! D21 D(16,2,12,14) -54.98 calculate D2E/DX2 analytically ! ! D22 D(19,2,12,9) 76.4129 calculate D2E/DX2 analytically ! ! D23 D(19,2,12,13) -162.976 calculate D2E/DX2 analytically ! ! D24 D(19,2,12,14) -48.5435 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,17) 56.5062 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,23) 173.0632 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,17) 178.3899 calculate D2E/DX2 analytically ! ! D28 D(6,2,16,23) -65.0531 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) -64.9128 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,23) 51.6443 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 171.6793 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 5.5813 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -34.4043 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 159.4977 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,1) 65.238 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,8) -100.86 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,1) 89.1305 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) -76.9675 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,10) -88.0975 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,11) 157.4772 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,12) 32.5305 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,10) 66.7353 calculate D2E/DX2 analytically ! ! D43 D(7,3,9,11) -47.69 calculate D2E/DX2 analytically ! ! D44 D(7,3,9,12) -172.6368 calculate D2E/DX2 analytically ! ! D45 D(17,3,9,10) 169.2945 calculate D2E/DX2 analytically ! ! D46 D(17,3,9,11) 54.8691 calculate D2E/DX2 analytically ! ! D47 D(17,3,9,12) -70.0776 calculate D2E/DX2 analytically ! ! D48 D(20,3,9,10) 162.8665 calculate D2E/DX2 analytically ! ! D49 D(20,3,9,11) 48.4411 calculate D2E/DX2 analytically ! ! D50 D(20,3,9,12) -76.5056 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,16) -56.5406 calculate D2E/DX2 analytically ! ! D52 D(4,3,17,22) -173.0866 calculate D2E/DX2 analytically ! ! D53 D(7,3,17,16) -178.422 calculate D2E/DX2 analytically ! ! D54 D(7,3,17,22) 65.032 calculate D2E/DX2 analytically ! ! D55 D(9,3,17,16) 64.8901 calculate D2E/DX2 analytically ! ! D56 D(9,3,17,22) -51.6559 calculate D2E/DX2 analytically ! ! D57 D(17,7,20,3) 44.4797 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,2) 0.0997 calculate D2E/DX2 analytically ! ! D59 D(3,9,12,13) -119.5883 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,14) 123.8684 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,2) 119.8158 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) 0.1279 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) -116.4155 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,2) -123.6464 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) 116.6656 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) 0.1223 calculate D2E/DX2 analytically ! ! D67 D(18,15,22,17) 128.3869 calculate D2E/DX2 analytically ! ! D68 D(21,15,22,17) -110.4334 calculate D2E/DX2 analytically ! ! D69 D(23,15,22,17) 9.0642 calculate D2E/DX2 analytically ! ! D70 D(18,15,23,16) -128.3775 calculate D2E/DX2 analytically ! ! D71 D(21,15,23,16) 110.4363 calculate D2E/DX2 analytically ! ! D72 D(22,15,23,16) -9.0577 calculate D2E/DX2 analytically ! ! D73 D(2,16,17,3) 0.0224 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,20) -101.1816 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,22) 115.1572 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,3) 101.1861 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,20) -0.018 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,22) -143.6792 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,3) -115.1249 calculate D2E/DX2 analytically ! ! D80 D(23,16,17,20) 143.6711 calculate D2E/DX2 analytically ! ! D81 D(23,16,17,22) 0.0099 calculate D2E/DX2 analytically ! ! D82 D(2,16,23,15) -109.4473 calculate D2E/DX2 analytically ! ! D83 D(17,16,23,15) 5.6516 calculate D2E/DX2 analytically ! ! D84 D(19,16,23,15) 154.4475 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,7) 128.3907 calculate D2E/DX2 analytically ! ! D86 D(22,17,20,7) -89.5353 calculate D2E/DX2 analytically ! ! D87 D(3,17,22,15) 109.432 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) -5.6669 calculate D2E/DX2 analytically ! ! D89 D(20,17,22,15) -154.4466 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 2.125263 0.679910 -0.660036 2 6 0 1.183592 1.359393 0.097775 3 6 0 1.166492 -1.369234 0.144000 4 6 0 2.116420 -0.727608 -0.636112 5 1 0 2.697531 1.203942 -1.423116 6 1 0 1.088623 2.438447 -0.014908 7 1 0 1.058014 -2.450198 0.067768 8 1 0 2.682171 -1.284424 -1.380612 9 6 0 0.716619 -0.758691 1.455638 10 1 0 1.398927 -1.113394 2.240618 11 1 0 -0.270656 -1.151799 1.722055 12 6 0 0.727696 0.799225 1.429694 13 1 0 1.416912 1.170041 2.201075 14 1 0 -0.253306 1.214924 1.684752 15 6 0 -2.433365 0.021499 0.322481 16 6 0 -0.731342 0.683220 -1.014184 17 6 0 -0.740058 -0.705791 -0.991172 18 1 0 -3.509108 0.024657 0.102538 19 1 0 -0.443595 1.317864 -1.835758 20 1 0 -0.460757 -1.370955 -1.791199 21 1 0 -2.270822 0.038339 1.408928 22 8 0 -1.829641 -1.139774 -0.239786 23 8 0 -1.815102 1.155709 -0.277633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386621 0.000000 3 C 2.400980 2.729072 0.000000 4 C 1.407749 2.400902 1.386586 0.000000 5 H 1.088298 2.151577 3.379522 2.165168 0.000000 6 H 2.140856 1.089070 3.811791 3.386173 2.468935 7 H 3.386191 3.811778 1.089064 2.140791 4.273580 8 H 2.165175 3.379516 2.151492 1.088300 2.488776 9 C 2.920604 2.558933 1.515105 2.517107 4.007888 10 H 3.486732 3.279150 2.124921 2.989851 4.525414 11 H 3.843169 3.325539 2.145445 3.382163 4.924607 12 C 2.516823 1.515136 2.558860 2.920159 3.490354 13 H 2.987967 2.124656 3.277528 3.484253 3.843943 14 H 3.382581 2.145703 3.326803 3.843884 4.285604 15 C 4.709558 3.863009 3.863285 4.709629 5.547196 16 C 2.878476 2.315305 3.025845 3.200488 3.492212 17 C 3.199982 3.025099 2.315967 2.878543 3.956094 18 H 5.723374 4.878830 4.879128 5.723466 6.499285 19 H 2.896263 2.527452 3.705714 3.489525 3.170162 20 H 3.488994 3.704984 2.528426 2.896543 4.091499 21 H 4.900794 3.923937 3.923829 4.900689 5.836406 22 O 4.373686 3.929295 3.029317 3.987274 5.233408 23 O 3.987367 3.028958 3.929760 4.374043 4.655998 6 7 8 9 10 6 H 0.000000 7 H 4.889439 0.000000 8 H 4.273676 2.468749 0.000000 9 C 3.538726 2.214481 3.490573 0.000000 10 H 4.218917 2.573818 3.845682 1.098887 0.000000 11 H 4.213614 2.487543 4.285245 1.095547 1.748682 12 C 2.214541 3.538742 4.007416 1.558172 2.183177 13 H 2.574336 4.217337 4.522583 2.183139 2.283849 14 H 2.487292 4.215129 4.925466 2.210973 2.908595 15 C 4.284841 4.285311 5.547493 3.437316 4.433249 16 C 2.718758 3.767058 3.957015 3.205576 4.284811 17 C 3.766085 2.719811 3.492583 2.848084 3.896904 18 H 5.194160 5.194681 6.499643 4.505694 5.473148 19 H 2.630379 4.480684 4.092612 4.060968 5.091439 20 H 4.479657 2.631956 3.170815 3.507567 4.447506 21 H 4.367344 4.367227 5.836384 3.092287 3.935131 22 O 4.622823 3.185962 4.656057 3.082714 4.071456 23 O 3.185288 4.623490 5.234145 3.616458 4.671231 11 12 13 14 15 11 H 0.000000 12 C 2.211035 0.000000 13 H 2.910032 1.098887 0.000000 14 H 2.367080 1.095547 1.748780 0.000000 15 C 2.830680 3.438471 4.435414 2.834202 0.000000 16 C 3.326640 2.848646 3.897420 2.792039 2.263058 17 C 2.789420 3.206238 4.285056 3.329661 2.263167 18 H 3.807158 4.506861 5.475530 3.810562 1.098001 19 H 4.334418 3.507717 4.447399 3.527151 3.209009 20 H 3.525213 4.061557 5.091223 4.337284 3.209011 21 H 2.348434 3.093620 3.937972 2.351766 1.098668 22 O 2.505873 3.617575 4.672596 3.425387 1.424493 23 O 3.421792 3.083482 4.073096 2.508718 1.424366 16 17 18 19 20 16 C 0.000000 17 C 1.389230 0.000000 18 H 3.065413 3.065517 0.000000 19 H 1.077290 2.212780 3.850551 0.000000 20 H 2.212827 1.077262 3.850508 2.689242 0.000000 21 H 2.942336 2.942354 1.800054 3.937503 3.937417 22 O 2.264787 1.392880 2.072122 3.241641 2.081867 23 O 1.392942 2.264960 2.072068 2.082085 3.241784 21 22 23 21 H 0.000000 22 O 2.073848 0.000000 23 O 2.073809 2.295841 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 -2.109532 -0.703842 -0.726772 2 6 0 -1.193838 -1.364457 0.078094 3 6 0 -1.194215 1.364615 0.078451 4 6 0 -2.109707 0.703907 -0.726509 5 1 0 -2.648983 -1.244272 -1.502221 6 1 0 -1.088401 -2.444622 -0.012461 7 1 0 -1.089098 2.444817 -0.011964 8 1 0 -2.649574 1.244503 -1.501555 9 6 0 -0.791659 0.779088 1.416602 10 1 0 -1.505704 1.142557 2.168655 11 1 0 0.182353 1.182926 1.713988 12 6 0 -0.792774 -0.779083 1.416796 13 1 0 -1.509028 -1.141289 2.167356 14 1 0 0.180056 -1.184152 1.716370 15 6 0 2.404040 0.000140 0.418659 16 6 0 0.758559 -0.694824 -0.970892 17 6 0 0.758398 0.694406 -0.971228 18 1 0 3.487451 0.000171 0.240260 19 1 0 0.506301 -1.345010 -1.791975 20 1 0 0.506280 1.344232 -1.792602 21 1 0 2.199898 0.000518 1.498195 22 8 0 1.815740 1.147915 -0.186070 23 8 0 1.815863 -1.147926 -0.185337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100356 1.0127791 0.9487194 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986438641421 -1.330068931169 -1.373400191264 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986438641421 -1.330068931169 -1.373400191264 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986438641421 -1.330068931169 -1.373400191264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986438641421 -1.330068931169 -1.373400191264 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256027752220 -2.578449553484 0.147576376042 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256027752220 -2.578449553484 0.147576376042 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256027752220 -2.578449553484 0.147576376042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256027752220 -2.578449553484 0.147576376042 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256739246507 2.578749422970 0.148250467933 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256739246507 2.578749422970 0.148250467933 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256739246507 2.578749422970 0.148250467933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256739246507 2.578749422970 0.148250467933 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986769193863 1.330192005814 -1.372902399284 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986769193863 1.330192005814 -1.372902399284 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986769193863 1.330192005814 -1.372902399284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986769193863 1.330192005814 -1.372902399284 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.005852446257 -2.351333969698 -2.838785609545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.005852446257 -2.351333969698 -2.838785609545 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.056779639634 -4.619665766768 -0.023547854958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.056779639634 -4.619665766768 -0.023547854958 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.058097432483 4.620034748411 -0.022608450130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.058097432483 4.620034748411 -0.022608450130 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.006970149981 2.351770008218 -2.837527403878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.006970149981 2.351770008218 -2.837527403878 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.496018925327 1.472263109602 2.676990734384 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 C9 Shell 26 SP 3 bf 70 - 73 -1.496018925327 1.472263109602 2.676990734384 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 C9 Shell 27 SP 1 bf 74 - 77 -1.496018925327 1.472263109602 2.676990734384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.496018925327 1.472263109602 2.676990734384 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.845368185749 2.159119741463 4.098164221584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.845368185749 2.159119741463 4.098164221584 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.344598061934 2.235406066072 3.238967839570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.344598061934 2.235406066072 3.238967839570 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.498125778708 -1.472253901885 2.677356580131 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 34 SP 3 bf 89 - 92 -1.498125778708 -1.472253901885 2.677356580131 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 35 SP 1 bf 93 - 96 -1.498125778708 -1.472253901885 2.677356580131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.498125778708 -1.472253901885 2.677356580131 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.851649147031 -2.156723606626 4.095709924010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.851649147031 -2.156723606626 4.095709924010 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.340256715266 -2.237723395618 3.243468857010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.340256715266 -2.237723395618 3.243468857010 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542976276452 0.000264884273 0.791151103383 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.542976276452 0.000264884273 0.791151103383 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.542976276452 0.000264884273 0.791151103383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542976276452 0.000264884273 0.791151103383 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433468994705 -1.313026639417 -1.834719151879 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.433468994705 -1.313026639417 -1.834719151879 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.433468994705 -1.313026639417 -1.834719151879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433468994705 -1.313026639417 -1.834719151879 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433165402865 1.312237332889 -1.835354677230 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 C17 Shell 50 SP 3 bf 138 - 141 1.433165402865 1.312237332889 -1.835354677230 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 C17 Shell 51 SP 1 bf 142 - 145 1.433165402865 1.312237332889 -1.835354677230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433165402865 1.312237332889 -1.835354677230 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.590327132013 0.000323668963 0.454025601743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.590327132013 0.000323668963 0.454025601743 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956771148540 -2.541700581714 -3.386341909727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956771148540 -2.541700581714 -3.386341909727 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956729898681 2.540231038184 -3.387527424419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.956729898681 2.540231038184 -3.387527424419 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.157203825068 0.000978199588 2.831177676162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.157203825068 0.000978199588 2.831177676162 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431251396549 2.169244835205 -0.351621889344 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431251396549 2.169244835205 -0.351621889344 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431251396549 2.169244835205 -0.351621889344 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431251396549 2.169244835205 -0.351621889344 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431484028923 -2.169265151209 -0.350236675747 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 O23 Shell 66 SP 3 bf 176 - 179 3.431484028923 -2.169265151209 -0.350236675747 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 O23 Shell 67 SP 1 bf 180 - 183 3.431484028923 -2.169265151209 -0.350236675747 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431484028923 -2.169265151209 -0.350236675747 0.8000000000D+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 650.5367468434 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= 1.05D-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\at3815optB3LYPexoMO.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) = -500.488668901 A.U. after 1 cycles NFock= 1 Conv=0.39D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.07D-13 9.98D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.09D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17683 -19.17682 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63629 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71282 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79878 0.81071 0.82848 Alpha virt. eigenvalues -- 0.84213 0.85443 0.86450 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88521 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94031 0.95124 1.00793 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02725 1.09210 1.09921 1.11415 1.14922 Alpha virt. eigenvalues -- 1.15188 1.18948 1.20403 1.25129 1.26439 Alpha virt. eigenvalues -- 1.36725 1.37044 1.39834 1.42706 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47577 1.49203 1.52643 1.58522 Alpha virt. eigenvalues -- 1.63999 1.66110 1.72044 1.72342 1.75843 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86002 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90841 1.93563 1.95823 1.97651 1.97838 Alpha virt. eigenvalues -- 1.98103 2.00054 2.01937 2.04159 2.08891 Alpha virt. eigenvalues -- 2.12022 2.14083 2.16022 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27988 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37120 2.40152 2.43438 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52226 2.54536 2.59891 2.62741 Alpha virt. eigenvalues -- 2.64519 2.67568 2.69295 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86684 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13121 4.00624 4.10579 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26809 4.36207 4.37017 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17682 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00117 0.00009 0.00019 0.00038 0.00111 7 3PX -0.00046 0.00005 0.00024 -0.00003 0.00054 8 3PY -0.00016 0.00022 0.00025 -0.00018 0.00035 9 3PZ -0.00027 0.00008 0.00019 -0.00008 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00008 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 -0.00001 0.00012 -0.00042 0.00084 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00007 19 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00114 -0.00011 -0.00079 0.00155 -0.00366 22 3PX -0.00005 -0.00012 -0.00019 0.00092 -0.00074 23 3PY 0.00048 -0.00010 -0.00067 0.00039 -0.00136 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 32 2S 0.00007 -0.00013 0.00012 -0.00039 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 36 3S -0.00068 0.00093 -0.00079 0.00141 0.00371 37 3PX -0.00007 -0.00011 -0.00019 0.00089 0.00077 38 3PY 0.00033 -0.00036 0.00067 -0.00034 -0.00137 39 3PZ -0.00013 -0.00020 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00002 0.00004 -0.00019 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00021 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 47 2S 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0.00000 0.00000 -0.01283 171 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00039 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00009 0.00000 -0.00113 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00039 0.00000 -0.00113 0.00000 0.00661 181 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 182 3PY -0.00063 0.00000 -0.00630 0.00000 -0.00515 183 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.26577 167 3PY 0.00000 0.26983 168 3PZ 0.00000 0.00000 0.30848 169 4XX 0.00000 0.00000 0.00000 0.00104 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50358 177 2PX 0.00000 0.64794 178 2PY 0.00000 0.00000 0.66558 179 2PZ 0.00000 0.00000 0.00000 0.71653 180 3S 0.45245 0.00000 0.00000 0.00000 0.75618 181 3PX 0.00000 0.20363 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21179 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26580 182 3PY 0.00000 0.26976 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64895 4 2PY 0.74794 5 2PZ 0.68319 6 3S 0.50003 7 3PX 0.32198 8 3PY 0.20205 9 3PZ 0.30106 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61233 19 2PY 0.72534 20 2PZ 0.68247 21 3S 0.59625 22 3PX 0.32770 23 3PY 0.24314 24 3PZ 0.25791 25 4XX -0.01515 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61238 34 2PY 0.72538 35 2PZ 0.68240 36 3S 0.59613 37 3PX 0.32764 38 3PY 0.24306 39 3PZ 0.25800 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00536 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70502 48 2PX 0.64895 49 2PY 0.74797 50 2PZ 0.68312 51 3S 0.50000 52 3PX 0.32196 53 3PY 0.20201 54 3PZ 0.30112 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35111 63 6 H 1S 0.53359 64 2S 0.34360 65 7 H 1S 0.53359 66 2S 0.34362 67 8 H 1S 0.53307 68 2S 0.35109 69 9 C 1S 1.99220 70 2S 0.68131 71 2PX 0.72500 72 2PY 0.68459 73 2PZ 0.69616 74 3S 0.58937 75 3PX 0.33287 76 3PY 0.27008 77 3PZ 0.28729 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00061 81 4XY 0.00716 82 4XZ 0.00967 83 4YZ 0.00762 84 10 H 1S 0.52953 85 2S 0.32411 86 11 H 1S 0.53199 87 2S 0.32142 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72498 91 2PY 0.68461 92 2PZ 0.69613 93 3S 0.58932 94 3PX 0.33280 95 3PY 0.27011 96 3PZ 0.28726 97 4XX 0.00504 98 4YY -0.00217 99 4ZZ -0.00063 100 4XY 0.00717 101 4XZ 0.00970 102 4YZ 0.00761 103 13 H 1S 0.52953 104 2S 0.32407 105 14 H 1S 0.53199 106 2S 0.32150 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73001 110 2PY 0.53059 111 2PZ 0.72493 112 3S 0.45532 113 3PX 0.24765 114 3PY 0.09849 115 3PZ 0.23701 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70393 124 2PX 0.59315 125 2PY 0.75712 126 2PZ 0.65427 127 3S 0.49499 128 3PX 0.25388 129 3PY 0.17402 130 3PZ 0.26760 131 4XX -0.00743 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70395 139 2PX 0.59318 140 2PY 0.75705 141 2PZ 0.65431 142 3S 0.49500 143 3PX 0.25389 144 3PY 0.17396 145 3PZ 0.26761 146 4XX -0.00743 147 4YY 0.00526 148 4ZZ -0.00002 149 4XY 0.01112 150 4XZ 0.01090 151 4YZ 0.01425 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52971 157 2S 0.30215 158 21 H 1S 0.54161 159 2S 0.31784 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96360 164 2PZ 1.01231 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55965 168 3PZ 0.56876 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89931 177 2PX 0.93700 178 2PY 0.96353 179 2PZ 1.01237 180 3S 1.00625 181 3PX 0.52125 182 3PY 0.55956 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906415 0.553332 -0.043930 0.509932 0.367136 -0.042420 2 C 0.553332 4.999392 -0.022711 -0.043946 -0.052131 0.361916 3 C -0.043930 -0.022711 4.999099 0.553508 0.006076 0.000137 4 C 0.509932 -0.043946 0.553508 4.906022 -0.051744 0.007380 5 H 0.367136 -0.052131 0.006076 -0.051744 0.624217 -0.007994 6 H -0.042420 0.361916 0.000137 0.007380 -0.007994 0.613634 7 H 0.007379 0.000137 0.361914 -0.042411 -0.000145 -0.000004 8 H -0.051759 0.006079 -0.052125 0.367125 -0.007408 -0.000145 9 C -0.031243 -0.033005 0.374487 -0.023518 -0.000155 0.005214 10 H 0.001681 0.002391 -0.039404 -0.005844 -0.000001 -0.000112 11 H 0.001076 0.001381 -0.033848 0.003488 0.000017 -0.000156 12 C -0.023519 0.374460 -0.033038 -0.031219 0.005697 -0.051195 13 H -0.005878 -0.039464 0.002377 0.001694 -0.000049 -0.000651 14 H 0.003496 -0.033785 0.001396 0.001071 -0.000199 -0.000675 15 C -0.000126 0.000260 0.000261 -0.000126 0.000000 -0.000038 16 C -0.016927 0.109683 -0.006337 -0.022806 0.000631 -0.008910 17 C -0.022871 -0.006311 0.109633 -0.016865 -0.000075 0.001101 18 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 19 H -0.004213 -0.018640 0.001041 0.002102 0.000298 -0.000383 20 H 0.002109 0.001040 -0.018605 -0.004214 0.000020 -0.000034 21 H -0.000062 0.000715 0.000714 -0.000062 0.000000 0.000009 22 O 0.000475 -0.000389 -0.010793 0.000579 0.000001 -0.000011 23 O 0.000581 -0.010804 -0.000388 0.000474 -0.000014 0.000524 7 8 9 10 11 12 1 C 0.007379 -0.051759 -0.031243 0.001681 0.001076 -0.023519 2 C 0.000137 0.006079 -0.033005 0.002391 0.001381 0.374460 3 C 0.361914 -0.052125 0.374487 -0.039404 -0.033848 -0.033038 4 C -0.042411 0.367125 -0.023518 -0.005844 0.003488 -0.031219 5 H -0.000145 -0.007408 -0.000155 -0.000001 0.000017 0.005697 6 H -0.000004 -0.000145 0.005214 -0.000112 -0.000156 -0.051195 7 H 0.613629 -0.007996 -0.051207 -0.000663 -0.000657 0.005215 8 H -0.007996 0.624226 0.005699 -0.000050 -0.000199 -0.000156 9 C -0.051207 0.005699 5.060693 0.375806 0.352705 0.333685 10 H -0.000663 -0.000050 0.375806 0.602100 -0.042579 -0.034059 11 H -0.000657 -0.000199 0.352705 -0.042579 0.605993 -0.027678 12 C 0.005215 -0.000156 0.333685 -0.034059 -0.027678 5.060497 13 H -0.000112 -0.000001 -0.034058 -0.012447 0.004410 0.375827 14 H -0.000156 0.000017 -0.027677 0.004399 -0.012412 0.352787 15 C -0.000038 0.000000 -0.000452 -0.000014 -0.000298 -0.000445 16 C 0.001097 -0.000074 -0.014409 0.000342 0.000551 -0.004151 17 C -0.008888 0.000632 -0.004089 0.002065 -0.010552 -0.014430 18 H 0.000000 0.000000 0.000066 -0.000002 0.000261 0.000065 19 H -0.000033 0.000020 0.000285 0.000003 -0.000050 0.000463 20 H -0.000377 0.000297 0.000459 -0.000059 0.000524 0.000286 21 H 0.000009 0.000000 0.000529 0.000089 -0.001816 0.000515 22 O 0.000523 -0.000014 -0.004533 0.000029 0.013129 0.000323 23 O -0.000011 0.000001 0.000319 -0.000028 0.000124 -0.004469 13 14 15 16 17 18 1 C -0.005878 0.003496 -0.000126 -0.016927 -0.022871 0.000006 2 C -0.039464 -0.033785 0.000260 0.109683 -0.006311 -0.000074 3 C 0.002377 0.001396 0.000261 -0.006337 0.109633 -0.000074 4 C 0.001694 0.001071 -0.000126 -0.022806 -0.016865 0.000006 5 H -0.000049 -0.000199 0.000000 0.000631 -0.000075 0.000000 6 H -0.000651 -0.000675 -0.000038 -0.008910 0.001101 0.000000 7 H -0.000112 -0.000156 -0.000038 0.001097 -0.008888 0.000000 8 H -0.000001 0.000017 0.000000 -0.000074 0.000632 0.000000 9 C -0.034058 -0.027677 -0.000452 -0.014409 -0.004089 0.000066 10 H -0.012447 0.004399 -0.000014 0.000342 0.002065 -0.000002 11 H 0.004410 -0.012412 -0.000298 0.000551 -0.010552 0.000261 12 C 0.375827 0.352787 -0.000445 -0.004151 -0.014430 0.000065 13 H 0.602088 -0.042556 -0.000014 0.002064 0.000341 -0.000002 14 H -0.042556 0.605881 -0.000288 -0.010467 0.000555 0.000257 15 C -0.000014 -0.000288 4.669059 -0.058180 -0.058167 0.366223 16 C 0.002064 -0.010467 -0.058180 4.923721 0.490220 0.003980 17 C 0.000341 0.000555 -0.058167 0.490220 4.923744 0.003984 18 H -0.000002 0.000257 0.366223 0.003980 0.003984 0.618318 19 H -0.000059 0.000520 0.005648 0.381032 -0.042180 0.000081 20 H 0.000003 -0.000050 0.005650 -0.042177 0.381024 0.000081 21 H 0.000088 -0.001793 0.360623 0.004886 0.004889 -0.072758 22 O -0.000028 0.000123 0.255639 -0.039185 0.230635 -0.035467 23 O 0.000029 0.013039 0.255670 0.230654 -0.039168 -0.035479 19 20 21 22 23 1 C -0.004213 0.002109 -0.000062 0.000475 0.000581 2 C -0.018640 0.001040 0.000715 -0.000389 -0.010804 3 C 0.001041 -0.018605 0.000714 -0.010793 -0.000388 4 C 0.002102 -0.004214 -0.000062 0.000579 0.000474 5 H 0.000298 0.000020 0.000000 0.000001 -0.000014 6 H -0.000383 -0.000034 0.000009 -0.000011 0.000524 7 H -0.000033 -0.000377 0.000009 0.000523 -0.000011 8 H 0.000020 0.000297 0.000000 -0.000014 0.000001 9 C 0.000285 0.000459 0.000529 -0.004533 0.000319 10 H 0.000003 -0.000059 0.000089 0.000029 -0.000028 11 H -0.000050 0.000524 -0.001816 0.013129 0.000124 12 C 0.000463 0.000286 0.000515 0.000323 -0.004469 13 H -0.000059 0.000003 0.000088 -0.000028 0.000029 14 H 0.000520 -0.000050 -0.001793 0.000123 0.013039 15 C 0.005648 0.005650 0.360623 0.255639 0.255670 16 C 0.381032 -0.042177 0.004886 -0.039185 0.230654 17 C -0.042180 0.381024 0.004889 0.230635 -0.039168 18 H 0.000081 0.000081 -0.072758 -0.035467 -0.035479 19 H 0.540704 -0.000192 -0.000394 0.002501 -0.036727 20 H -0.000192 0.540700 -0.000394 -0.036737 0.002500 21 H -0.000394 -0.000394 0.665546 -0.050948 -0.050940 22 O 0.002501 -0.036737 -0.050948 8.190595 -0.042486 23 O -0.036727 0.002500 -0.050940 -0.042486 8.190553 Mulliken charges: 1 1 C -0.110670 2 C -0.149527 3 C -0.149390 4 C -0.110625 5 H 0.115821 6 H 0.122812 7 H 0.122796 8 H 0.115831 9 C -0.285602 10 H 0.146357 11 H 0.146584 12 C -0.285463 13 H 0.146398 14 H 0.146512 15 C 0.199153 16 C 0.074761 17 C 0.074774 18 H 0.150527 19 H 0.168172 20 H 0.168144 21 H 0.140552 22 O -0.473962 23 O -0.473954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005151 2 C -0.026715 3 C -0.026595 4 C 0.005205 9 C 0.007338 12 C 0.007448 15 C 0.490231 16 C 0.242933 17 C 0.242918 22 O -0.473962 23 O -0.473954 APT charges: 1 1 C -0.099469 2 C 0.123727 3 C 0.123351 4 C -0.098930 5 H 0.001920 6 H -0.027093 7 H -0.027089 8 H 0.001904 9 C 0.068889 10 H -0.041883 11 H -0.021260 12 C 0.068964 13 H -0.041897 14 H -0.021310 15 C 0.788436 16 C 0.345627 17 C 0.345803 18 H -0.078364 19 H 0.008181 20 H 0.008144 21 H -0.070691 22 O -0.678588 23 O -0.678370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097549 2 C 0.096634 3 C 0.096262 4 C -0.097026 9 C 0.005746 12 C 0.005756 15 C 0.639382 16 C 0.353808 17 C 0.353946 22 O -0.678588 23 O -0.678370 Electronic spatial extent (au): = 1462.8437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2909 Y= -0.0001 Z= -0.2505 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2571 ZZ= -61.0974 XY= -0.0009 XZ= 2.5919 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5898 YY= -1.7849 ZZ= 3.3748 XY= -0.0009 XZ= 2.5919 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3295 YYY= -0.0010 ZZZ= -4.5907 XYY= -4.5869 XXY= 0.0061 XXZ= 2.3227 XZZ= 4.2929 YZZ= 0.0006 YYZ= -4.6290 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3063 YYYY= -454.0202 ZZZZ= -400.8147 XXXY= -0.0031 XXXZ= 25.2447 YYYX= -0.0138 YYYZ= 0.0061 ZZZX= -1.4234 ZZZY= -0.0005 XXYY= -270.2944 XXZZ= -230.4535 YYZZ= -137.0178 XXYZ= -0.0026 YYXZ= 2.4738 ZZXY= -0.0025 N-N= 6.505367468434D+02 E-N=-2.466042081429D+03 KE= 4.958566781554D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176832 29.026229 2 O -19.176825 29.026273 3 O -10.292293 15.888379 4 O -10.238599 15.880975 5 O -10.238017 15.892082 6 O -10.186438 15.889960 7 O -10.186416 15.884554 8 O -10.180369 15.882766 9 O -10.180193 15.889175 10 O -10.169364 15.876093 11 O -10.168861 15.885783 12 O -1.107163 2.296507 13 O -1.013188 2.785726 14 O -0.829084 1.400532 15 O -0.765906 1.721672 16 O -0.733697 1.473760 17 O -0.728678 1.513930 18 O -0.643752 1.895225 19 O -0.614527 1.756499 20 O -0.603990 1.457229 21 O -0.584677 1.408526 22 O -0.532369 1.336083 23 O -0.511537 1.178793 24 O -0.494178 0.996029 25 O -0.470192 1.352476 26 O -0.446712 1.573940 27 O -0.443547 1.142688 28 O -0.441046 1.574094 29 O -0.405582 1.357453 30 O -0.397900 1.212985 31 O -0.389633 1.719126 32 O -0.384149 1.292304 33 O -0.373292 1.574720 34 O -0.355252 2.366943 35 O -0.348812 1.413645 36 O -0.328575 1.796837 37 O -0.319422 1.470277 38 O -0.317077 1.391278 39 O -0.286260 1.368537 40 O -0.198011 1.279516 41 O -0.185593 1.798739 42 V -0.006991 1.479502 43 V 0.010189 1.673746 44 V 0.083791 0.940084 45 V 0.112324 0.984518 46 V 0.119133 1.770218 47 V 0.122470 1.842149 48 V 0.123160 1.000631 49 V 0.135168 1.073474 50 V 0.144244 1.535525 51 V 0.145261 1.041149 52 V 0.163943 1.653243 53 V 0.171441 1.388300 54 V 0.177646 1.367759 55 V 0.192697 1.271044 56 V 0.197772 2.353405 57 V 0.203000 1.219657 58 V 0.228885 1.314427 59 V 0.236120 1.143642 60 V 0.242724 1.412661 61 V 0.249116 1.439804 62 V 0.304383 1.683446 63 V 0.313628 1.479620 64 V 0.326616 1.752263 65 V 0.370131 2.525759 66 V 0.432162 1.929603 67 V 0.473982 1.814286 68 V 0.477981 1.842619 69 V 0.491398 1.616003 70 V 0.508306 2.036326 71 V 0.523167 2.095495 72 V 0.546535 2.522556 73 V 0.547867 1.755864 74 V 0.548669 2.108185 75 V 0.568906 2.371525 76 V 0.579348 2.171892 77 V 0.607434 2.323850 78 V 0.613352 1.951020 79 V 0.618224 1.942393 80 V 0.636294 2.358763 81 V 0.663089 2.521750 82 V 0.678634 2.532082 83 V 0.712822 2.399514 84 V 0.722926 2.418425 85 V 0.740941 2.512488 86 V 0.751902 2.579587 87 V 0.775365 2.174495 88 V 0.795751 2.393736 89 V 0.798779 2.614899 90 V 0.810706 2.533098 91 V 0.828478 2.500788 92 V 0.842129 2.285792 93 V 0.854430 2.766015 94 V 0.864498 2.706488 95 V 0.880601 2.597137 96 V 0.884447 2.490874 97 V 0.885206 2.708811 98 V 0.887086 2.868698 99 V 0.898056 2.577246 100 V 0.913851 2.700548 101 V 0.937168 2.655877 102 V 0.940307 2.589488 103 V 0.951243 2.715015 104 V 1.007933 2.256314 105 V 1.014392 2.336388 106 V 1.022959 2.836170 107 V 1.027255 2.464922 108 V 1.092102 3.075992 109 V 1.099211 2.654245 110 V 1.114153 2.823408 111 V 1.149220 2.616256 112 V 1.151883 2.999928 113 V 1.189475 2.470923 114 V 1.204027 2.548086 115 V 1.251286 2.394647 116 V 1.264393 2.522620 117 V 1.367254 2.620458 118 V 1.370438 2.851469 119 V 1.398344 2.557576 120 V 1.427063 2.655559 121 V 1.432152 2.569711 122 V 1.438580 2.643545 123 V 1.475773 2.604593 124 V 1.492026 2.727388 125 V 1.526427 2.731830 126 V 1.585221 2.729025 127 V 1.639992 2.848121 128 V 1.661095 2.867831 129 V 1.720443 2.847478 130 V 1.723419 2.956333 131 V 1.758431 2.890009 132 V 1.770897 3.084007 133 V 1.794203 3.089701 134 V 1.860024 3.080385 135 V 1.877764 3.223047 136 V 1.885328 3.369014 137 V 1.908408 3.243906 138 V 1.935631 3.247711 139 V 1.958233 3.419398 140 V 1.976507 3.549832 141 V 1.978382 3.699168 142 V 1.981030 3.551784 143 V 2.000539 3.502455 144 V 2.019366 3.666361 145 V 2.041595 3.521293 146 V 2.088908 3.490926 147 V 2.120223 3.689716 148 V 2.140830 3.517907 149 V 2.160216 3.640656 150 V 2.230122 3.505960 151 V 2.254884 3.549644 152 V 2.262019 3.557662 153 V 2.279884 3.600159 154 V 2.291944 3.680182 155 V 2.309610 3.817534 156 V 2.318547 3.601896 157 V 2.371201 3.779193 158 V 2.401524 3.845031 159 V 2.434379 3.875158 160 V 2.448092 3.771486 161 V 2.451437 3.854076 162 V 2.484068 3.927471 163 V 2.522263 3.909268 164 V 2.545364 4.007322 165 V 2.598907 4.362519 166 V 2.627412 4.427896 167 V 2.645193 4.262190 168 V 2.675684 4.223196 169 V 2.692954 4.304544 170 V 2.694415 4.368969 171 V 2.736152 4.291580 172 V 2.765937 4.303061 173 V 2.803889 4.577660 174 V 2.866840 4.485830 175 V 2.879938 4.651903 176 V 2.944574 4.768128 177 V 3.105766 4.916569 178 V 3.131207 4.838764 179 V 4.006244 10.862559 180 V 4.105793 10.794511 181 V 4.127665 10.147701 182 V 4.252011 10.394558 183 V 4.268089 10.250213 184 V 4.362073 10.479366 185 V 4.370173 10.258876 186 V 4.448584 10.340591 187 V 4.489347 10.367764 188 V 4.649644 10.705246 189 V 4.874565 11.552783 Total kinetic energy from orbitals= 4.958566781554D+02 Exact polarizability: 121.184 -0.001 96.577 6.400 0.007 86.092 Approx polarizability: 204.004 0.005 180.118 8.209 0.013 127.243 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 --- -528.8182 -6.5900 -0.0008 -0.0007 -0.0006 1.3831 Low frequencies --- 12.5512 98.5517 123.3129 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5985841 5.1138090 9.0064396 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 -- -528.8181 98.5468 123.3094 Red. masses -- 6.9491 4.2686 2.4725 Frc consts -- 1.1450 0.0244 0.0222 IR Inten -- 0.4112 0.0103 10.1008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.02 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 7 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 8 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 9 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 10 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.01 11 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 12 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 13 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 -0.05 0.01 0.02 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.01 -0.11 0.00 0.63 19 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 -0.01 -0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.16 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1211 173.0972 200.1393 Red. masses -- 4.5132 4.0366 1.8499 Frc consts -- 0.0485 0.0713 0.0437 IR Inten -- 0.0285 0.4437 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.05 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.05 6 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 7 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 8 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 9 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.17 0.01 -0.05 10 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.43 0.21 0.10 11 1 0.10 -0.05 -0.12 0.24 0.02 -0.22 0.31 -0.16 -0.31 12 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.20 -0.04 -0.23 0.31 0.00 -0.02 -0.42 0.21 -0.10 14 1 -0.10 -0.05 0.13 0.25 -0.02 -0.23 -0.31 -0.16 0.31 15 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 -0.01 17 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 18 1 0.00 -0.06 0.01 -0.17 0.00 0.27 0.00 0.05 0.00 19 1 0.09 -0.09 0.06 0.09 -0.02 -0.10 0.00 0.03 -0.01 20 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 21 1 -0.01 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 23 8 -0.08 -0.02 0.17 -0.12 0.00 0.09 0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 244.2626 278.3629 369.6579 Red. masses -- 6.9587 4.5429 3.0232 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3920 0.2556 0.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 7 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 12 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 20 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8261 539.4781 592.9179 Red. masses -- 4.7168 4.0281 3.8950 Frc consts -- 0.7167 0.6907 0.8068 IR Inten -- 6.5684 0.8395 0.0384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.03 -0.06 -0.16 2 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.11 -0.03 -0.01 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 4 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.07 0.16 5 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 6 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 7 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 8 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 9 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.05 10 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 11 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 12 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 13 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 14 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.23 -0.04 0.23 20 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 23 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 13 14 15 A A A Frequencies -- 595.6394 707.3820 745.7587 Red. masses -- 5.4319 1.2348 5.6456 Frc consts -- 1.1354 0.3641 1.8500 IR Inten -- 0.8952 31.6030 1.8718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.02 0.05 -0.01 0.01 0.01 0.00 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.07 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 7 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 8 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 10 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 11 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 13 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 14 1 0.09 -0.04 -0.03 0.00 -0.02 -0.02 -0.03 -0.04 0.07 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 16 6 0.05 -0.02 -0.08 0.01 0.02 0.03 0.09 -0.02 0.09 17 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 19 1 0.21 0.00 -0.15 -0.26 -0.06 0.19 -0.14 0.22 -0.04 20 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 21 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 22 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8880 811.9885 834.9170 Red. masses -- 1.2028 1.8121 1.4812 Frc consts -- 0.4343 0.7039 0.6084 IR Inten -- 8.7215 0.0035 19.2672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 6 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 7 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.18 0.14 -0.04 -0.18 9 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 10 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 11 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.02 -0.01 -0.05 12 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.01 -0.15 14 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.02 0.05 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 17 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 18 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 20 1 0.37 -0.21 -0.32 0.17 -0.05 -0.21 0.36 -0.21 -0.42 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 23 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 840.1831 855.6394 875.8095 Red. masses -- 2.2467 1.4309 3.2618 Frc consts -- 0.9344 0.6172 1.4741 IR Inten -- 0.0204 0.2020 20.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 6 1 0.00 -0.07 -0.25 0.14 -0.03 -0.18 -0.21 -0.07 0.09 7 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 8 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 9 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 10 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 11 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 12 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 13 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.04 0.04 -0.04 -0.18 -0.12 0.16 0.35 0.38 -0.20 20 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.7962 948.6899 961.8688 Red. masses -- 2.2215 3.1663 1.2945 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6093 48.4071 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.09 0.19 6 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 7 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 8 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 11 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.01 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 17 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 20 1 -0.01 0.10 0.11 0.40 0.20 0.06 0.12 -0.20 -0.15 21 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 23 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.5011 1007.0564 1012.0892 Red. masses -- 1.7861 5.4126 1.7603 Frc consts -- 0.9749 3.2341 1.0624 IR Inten -- 12.9759 19.6882 7.3920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 2 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 3 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 4 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 5 1 0.52 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.03 -0.27 6 1 -0.14 -0.12 0.00 0.23 0.01 -0.02 -0.49 0.00 0.33 7 1 0.12 -0.11 0.01 0.23 0.00 -0.03 0.48 0.00 -0.34 8 1 -0.51 0.13 0.32 -0.09 0.01 0.04 -0.15 0.02 0.27 9 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 10 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.02 -0.05 -0.06 11 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 12 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 13 1 -0.05 0.07 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 14 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 -0.01 0.01 0.01 -0.21 -0.06 -0.19 0.02 0.02 -0.01 17 6 0.01 0.02 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 18 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 -0.08 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 20 1 0.07 0.05 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 21 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 23 8 0.00 -0.03 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2386 1053.6269 1071.1388 Red. masses -- 2.7681 1.9941 2.0401 Frc consts -- 1.7043 1.3043 1.3791 IR Inten -- 5.1890 5.9488 96.9366 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 3 6 -0.05 -0.14 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 6 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 7 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 8 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 9 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 10 1 -0.04 0.17 -0.06 -0.26 -0.05 -0.38 0.00 0.12 -0.05 11 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.07 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 13 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 15 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 16 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 17 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 18 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 19 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 20 1 0.01 -0.13 -0.08 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 21 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 22 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 23 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2904 1111.4610 1158.1942 Red. masses -- 3.1552 1.7231 1.4830 Frc consts -- 2.2302 1.2541 1.1721 IR Inten -- 0.6419 0.6256 6.9910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 6 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 7 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 8 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 9 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 10 1 0.05 0.01 0.08 0.03 -0.25 0.11 0.01 -0.03 0.02 11 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 12 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 1 -0.05 0.01 -0.08 0.03 0.24 0.12 0.01 0.03 0.02 14 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 15 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 17 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 18 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 19 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 20 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 21 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 22 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 23 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5461 1184.7912 1206.1803 Red. masses -- 1.1412 1.1722 1.8401 Frc consts -- 0.9435 0.9695 1.5773 IR Inten -- 46.8627 0.2291 208.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 0.03 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.00 0.01 0.00 5 1 -0.18 0.40 -0.16 0.15 -0.33 0.13 0.10 -0.23 0.09 6 1 0.20 -0.02 0.40 -0.28 0.05 -0.43 -0.10 0.00 -0.18 7 1 0.16 0.02 0.33 0.31 0.05 0.48 -0.10 0.00 -0.18 8 1 -0.16 -0.35 -0.14 -0.18 -0.38 -0.16 0.10 0.23 0.09 9 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 10 1 0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 -0.27 0.20 11 1 -0.06 0.28 -0.19 -0.02 0.08 -0.05 -0.02 0.01 -0.02 12 6 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 13 1 0.02 0.02 0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 -0.06 -0.29 -0.19 0.01 0.04 0.03 -0.02 -0.01 -0.02 15 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 17 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 18 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 19 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 20 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 0.31 0.18 21 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1149 1236.2997 1298.9016 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2808 3.1957 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 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 7 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 8 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 10 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 11 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 13 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 14 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 15 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 17 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.00 0.01 0.01 18 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 19 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 20 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 21 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 22 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 23 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2793 1318.7291 1371.3617 Red. masses -- 1.2655 1.9467 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0003 6.0239 0.8587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 7 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 8 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 9 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 10 1 -0.01 0.05 -0.03 0.07 -0.22 0.17 -0.08 0.24 -0.18 11 1 0.01 -0.04 0.00 0.09 -0.43 0.34 -0.06 0.36 -0.27 12 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 13 1 0.01 0.05 0.03 0.07 0.24 0.18 0.08 0.24 0.18 14 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 19 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 20 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4429 1453.7988 1464.5508 Red. masses -- 1.5892 2.5664 1.3328 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7737 81.0605 4.2211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 7 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 8 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 9 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 11 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 12 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 20 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8106 1521.1478 1540.2837 Red. masses -- 1.9112 1.1015 1.2956 Frc consts -- 2.4759 1.5017 1.8110 IR Inten -- 16.9990 1.3336 6.2053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 6 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 7 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 8 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 9 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 10 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 11 1 -0.01 0.09 -0.17 -0.23 0.26 0.36 -0.23 0.26 0.35 12 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 14 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 19 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 20 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 21 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5901 1583.0606 1601.7162 Red. masses -- 2.9910 1.0960 3.6475 Frc consts -- 4.2864 1.6184 5.5133 IR Inten -- 8.0635 7.1269 1.9668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.15 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.44 -0.04 6 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 7 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 8 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 9 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 10 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 11 1 0.14 -0.07 -0.37 -0.03 0.05 0.03 0.04 -0.01 -0.23 12 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 13 1 -0.27 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 14 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 19 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4181 3020.9042 3036.3399 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5753 106.7018 72.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 10 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.46 11 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1767 3069.1158 3087.3819 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.4892 7.6570 35.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 10 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 11 1 0.06 0.02 0.02 0.62 0.24 0.18 0.60 0.24 0.18 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.5054 3159.2766 3171.8996 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3938 6.4744 IR Inten -- 4.8937 5.8074 49.5868 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 6 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 7 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 8 1 0.25 -0.25 0.35 -0.15 0.15 -0.22 -0.25 0.25 -0.36 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8143 3290.8492 3307.5904 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9542 7.0983 IR Inten -- 30.7588 0.0861 1.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.18 0.43 0.53 0.17 0.43 0.52 20 1 0.00 0.00 0.00 -0.18 0.43 -0.52 0.18 -0.44 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.873091781.969161902.29186 X 0.99987 0.00001 0.01599 Y -0.00001 1.00000 0.00007 Z -0.01599 -0.00007 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04861 0.04553 Rotational constants (GHZ): 1.91004 1.01278 0.94872 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.0 (Joules/Mol) 121.69909 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.79 177.41 194.41 249.05 287.96 (Kelvin) 351.44 400.50 531.85 730.65 776.19 853.08 856.99 1017.76 1072.98 1126.40 1168.27 1201.26 1208.83 1231.07 1260.09 1330.57 1364.95 1383.91 1384.82 1448.93 1456.17 1470.77 1515.93 1541.13 1575.88 1599.14 1666.38 1704.30 1704.65 1735.42 1738.21 1778.76 1868.83 1880.88 1897.35 1973.08 2019.24 2091.69 2107.16 2133.43 2188.59 2216.12 2243.90 2277.67 2304.51 4341.39 4346.40 4368.61 4404.34 4415.77 4442.05 4537.19 4545.49 4563.65 4583.67 4734.79 4758.88 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429279D-73 -73.367261 -168.934360 Total V=0 0.689742D+16 15.838687 36.469924 Vib (Bot) 0.908947D-87 -87.041462 -200.420372 Vib (Bot) 1 0.208312D+01 0.318715 0.733868 Vib (Bot) 2 0.165599D+01 0.219057 0.504398 Vib (Bot) 3 0.150679D+01 0.178052 0.409980 Vib (Bot) 4 0.116305D+01 0.065598 0.151046 Vib (Bot) 5 0.996230D+00 -0.001640 -0.003777 Vib (Bot) 6 0.801175D+00 -0.096272 -0.221675 Vib (Bot) 7 0.691283D+00 -0.160344 -0.369206 Vib (Bot) 8 0.492622D+00 -0.307486 -0.708013 Vib (Bot) 9 0.321386D+00 -0.492973 -1.135113 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253671D+00 -0.595728 -1.371715 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379073 Vib (V=0) 0.146045D+03 2.164486 4.983913 Vib (V=0) 1 0.264229D+01 0.421980 0.971645 Vib (V=0) 2 0.222983D+01 0.348271 0.801923 Vib (V=0) 3 0.208758D+01 0.319643 0.736005 Vib (V=0) 4 0.176597D+01 0.246984 0.568701 Vib (V=0) 5 0.161466D+01 0.208082 0.479126 Vib (V=0) 6 0.144439D+01 0.159686 0.367691 Vib (V=0) 7 0.135315D+01 0.131347 0.302438 Vib (V=0) 8 0.120191D+01 0.079872 0.183911 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640651D+06 5.806622 13.370241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016182 0.000006315 -0.000006799 2 6 0.000014246 -0.000000842 -0.000001326 3 6 -0.000006082 0.000011677 -0.000005077 4 6 0.000018241 0.000002060 0.000011297 5 1 0.000003212 0.000000806 0.000002743 6 1 -0.000000220 -0.000000313 -0.000001373 7 1 -0.000011212 -0.000004074 -0.000008085 8 1 -0.000001606 0.000000471 -0.000001278 9 6 0.000000172 -0.000005256 0.000002918 10 1 0.000007486 0.000001913 -0.000005185 11 1 0.000004848 -0.000002780 0.000008501 12 6 0.000000758 -0.000000941 -0.000001187 13 1 -0.000006672 0.000001360 0.000006216 14 1 -0.000003345 -0.000002050 -0.000007194 15 6 -0.000002507 -0.000039791 0.000001822 16 6 0.000047398 0.000010296 0.000010733 17 6 -0.000059928 0.000016866 0.000001721 18 1 0.000000854 -0.000000876 -0.000002483 19 1 -0.000018228 -0.000002251 0.000011099 20 1 0.000026848 0.000000066 -0.000003366 21 1 0.000000889 0.000005371 -0.000001395 22 8 -0.000030291 -0.000001640 0.000026506 23 8 0.000031321 0.000003613 -0.000038807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059928 RMS 0.000014806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032967 RMS 0.000005974 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 --- -0.02848 0.00121 0.00190 0.00363 0.00521 Eigenvalues --- 0.00631 0.01110 0.01219 0.01259 0.01290 Eigenvalues --- 0.01415 0.01959 0.01997 0.02331 0.02656 Eigenvalues --- 0.02891 0.03371 0.03712 0.03897 0.04233 Eigenvalues --- 0.04547 0.05376 0.05489 0.06439 0.06895 Eigenvalues --- 0.06996 0.07299 0.07841 0.08509 0.09166 Eigenvalues --- 0.09913 0.10192 0.10493 0.11588 0.11698 Eigenvalues --- 0.11857 0.12867 0.14598 0.17247 0.18932 Eigenvalues --- 0.23241 0.25321 0.26556 0.27627 0.28636 Eigenvalues --- 0.30747 0.32055 0.32171 0.32627 0.32888 Eigenvalues --- 0.33326 0.33562 0.33731 0.33751 0.34009 Eigenvalues --- 0.35279 0.35428 0.35540 0.35954 0.40743 Eigenvalues --- 0.41809 0.42293 0.44378 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.52287 -0.47052 0.20915 0.19227 -0.19145 D84 D74 D89 R7 A52 1 -0.18449 -0.16889 0.16708 -0.16406 -0.15463 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057740 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 -0.00001 0.00000 -0.00004 -0.00004 2.62029 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86319 0.00000 0.00000 -0.00003 -0.00003 2.86316 R6 4.37529 0.00000 0.00000 0.00060 0.00060 4.37590 R7 4.77619 -0.00001 0.00000 0.00060 0.00060 4.77679 R8 2.62027 0.00001 0.00000 0.00003 0.00003 2.62029 R9 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R10 2.86313 0.00000 0.00000 0.00003 0.00003 2.86316 R11 4.37654 0.00000 0.00000 -0.00065 -0.00065 4.37590 R12 4.77803 0.00000 0.00000 -0.00124 -0.00124 4.77680 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 4.97368 0.00000 0.00000 -0.00205 -0.00205 4.97163 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.94452 0.00000 0.00000 0.00002 0.00002 2.94454 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R22 2.69190 -0.00002 0.00000 -0.00011 -0.00011 2.69179 R23 2.69166 0.00003 0.00000 0.00013 0.00013 2.69179 R24 2.62526 0.00000 0.00000 -0.00002 -0.00002 2.62525 R25 2.03578 -0.00001 0.00000 -0.00004 -0.00004 2.03574 R26 2.63228 -0.00003 0.00000 -0.00008 -0.00008 2.63220 R27 2.03573 0.00001 0.00000 0.00001 0.00001 2.03574 R28 2.63216 0.00003 0.00000 0.00004 0.00004 2.63220 A1 2.06735 0.00000 0.00000 0.00007 0.00007 2.06741 A2 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A4 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A5 2.09856 0.00000 0.00000 0.00022 0.00022 2.09878 A6 1.72753 0.00000 0.00000 -0.00020 -0.00020 1.72734 A7 1.58187 0.00000 0.00000 -0.00023 -0.00023 1.58164 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 1.73913 0.00000 0.00000 0.00010 0.00010 1.73924 A10 1.45150 0.00000 0.00000 0.00019 0.00019 1.45169 A11 1.63620 0.00000 0.00000 -0.00041 -0.00041 1.63578 A12 2.06316 0.00000 0.00000 -0.00046 -0.00046 2.06270 A13 2.08077 0.00000 0.00000 0.00004 0.00004 2.08081 A14 2.09903 0.00000 0.00000 -0.00025 -0.00025 2.09878 A15 1.72708 0.00000 0.00000 0.00025 0.00025 1.72734 A16 1.58141 0.00000 0.00000 0.00023 0.00023 1.58163 A17 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A18 1.73962 0.00000 0.00000 -0.00039 -0.00039 1.73924 A19 1.63530 0.00000 0.00000 0.00049 0.00049 1.63578 A20 2.06209 0.00001 0.00000 0.00060 0.00060 2.06270 A21 2.06750 0.00000 0.00000 -0.00008 -0.00008 2.06741 A22 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A23 2.09933 0.00000 0.00000 0.00005 0.00005 2.09938 A24 1.87966 0.00000 0.00000 -0.00019 -0.00019 1.87947 A25 1.91082 0.00000 0.00000 0.00017 0.00017 1.91100 A26 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A27 1.84420 0.00000 0.00000 0.00008 0.00008 1.84427 A28 1.90732 0.00000 0.00000 -0.00004 -0.00004 1.90728 A29 1.94897 0.00000 0.00000 -0.00004 -0.00004 1.94893 A30 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96752 A31 1.87927 0.00000 0.00000 0.00020 0.00020 1.87947 A32 1.91114 0.00000 0.00000 -0.00014 -0.00014 1.91100 A33 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A34 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A35 1.84434 0.00000 0.00000 -0.00007 -0.00007 1.84427 A36 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A37 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A38 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A39 1.91784 0.00001 0.00000 0.00005 0.00005 1.91789 A40 1.91794 -0.00001 0.00000 -0.00005 -0.00005 1.91789 A41 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A42 1.86422 0.00001 0.00000 0.00007 0.00007 1.86429 A43 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A44 2.21846 0.00001 0.00000 0.00007 0.00007 2.21853 A45 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A46 1.99462 -0.00001 0.00000 -0.00010 -0.00010 1.99452 A47 1.86437 -0.00001 0.00000 -0.00008 -0.00008 1.86429 A48 1.86534 0.00000 0.00000 0.00023 0.00023 1.86557 A49 2.21859 -0.00001 0.00000 -0.00006 -0.00006 2.21853 A50 1.90220 0.00001 0.00000 0.00008 0.00008 1.90228 A51 1.99440 0.00000 0.00000 0.00012 0.00012 1.99452 A52 1.44876 0.00000 0.00000 0.00032 0.00032 1.44908 A53 1.86550 -0.00001 0.00000 -0.00006 -0.00006 1.86544 A54 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 D1 -2.99654 0.00000 0.00000 0.00024 0.00024 -2.99630 D2 0.60124 0.00000 0.00000 -0.00031 -0.00031 0.60093 D3 -1.13907 0.00000 0.00000 0.00024 0.00024 -1.13883 D4 -1.55630 0.00000 0.00000 0.00033 0.00033 -1.55596 D5 -0.09789 0.00000 0.00000 0.00035 0.00035 -0.09754 D6 -2.78330 0.00000 0.00000 -0.00020 -0.00020 -2.78350 D7 1.75958 0.00000 0.00000 0.00035 0.00035 1.75993 D8 1.34235 0.00000 0.00000 0.00044 0.00044 1.34280 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 2.90028 0.00000 0.00000 -0.00026 -0.00026 2.90002 D11 -2.89984 0.00000 0.00000 -0.00018 -0.00018 -2.90002 D12 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D13 -0.57052 0.00000 0.00000 0.00131 0.00131 -0.56921 D14 1.53454 0.00000 0.00000 0.00143 0.00143 1.53597 D15 -2.75142 0.00000 0.00000 0.00138 0.00138 -2.75004 D16 3.01122 0.00000 0.00000 0.00078 0.00078 3.01200 D17 -1.16690 0.00000 0.00000 0.00090 0.00090 -1.16600 D18 0.83032 0.00000 0.00000 0.00085 0.00085 0.83118 D19 1.22132 0.00000 0.00000 0.00087 0.00087 1.22219 D20 -2.95681 0.00000 0.00000 0.00099 0.00099 -2.95582 D21 -0.95958 0.00000 0.00000 0.00094 0.00094 -0.95864 D22 1.33366 0.00000 0.00000 0.00078 0.00078 1.33444 D23 -2.84447 0.00000 0.00000 0.00090 0.00090 -2.84357 D24 -0.84724 0.00000 0.00000 0.00085 0.00085 -0.84639 D25 0.98622 0.00001 0.00000 0.00030 0.00030 0.98652 D26 3.02052 0.00000 0.00000 0.00028 0.00028 3.02080 D27 3.11349 0.00000 0.00000 0.00027 0.00027 3.11376 D28 -1.13539 0.00000 0.00000 0.00025 0.00025 -1.13514 D29 -1.13294 0.00001 0.00000 0.00020 0.00020 -1.13274 D30 0.90136 0.00000 0.00000 0.00018 0.00018 0.90154 D31 2.99637 0.00000 0.00000 -0.00007 -0.00007 2.99630 D32 0.09741 0.00000 0.00000 0.00012 0.00012 0.09754 D33 -0.60047 -0.00001 0.00000 -0.00046 -0.00046 -0.60093 D34 2.78376 0.00000 0.00000 -0.00026 -0.00026 2.78350 D35 1.13862 0.00000 0.00000 0.00021 0.00021 1.13883 D36 -1.76034 0.00000 0.00000 0.00041 0.00041 -1.75993 D37 1.55562 0.00000 0.00000 0.00034 0.00034 1.55596 D38 -1.34334 0.00000 0.00000 0.00054 0.00054 -1.34280 D39 -1.53759 0.00000 0.00000 0.00161 0.00161 -1.53598 D40 2.74850 0.00000 0.00000 0.00154 0.00154 2.75003 D41 0.56776 0.00000 0.00000 0.00144 0.00144 0.56921 D42 1.16475 0.00000 0.00000 0.00125 0.00125 1.16600 D43 -0.83235 0.00000 0.00000 0.00117 0.00117 -0.83118 D44 -3.01308 0.00000 0.00000 0.00108 0.00108 -3.01200 D45 2.95475 0.00000 0.00000 0.00107 0.00107 2.95581 D46 0.95765 0.00000 0.00000 0.00099 0.00099 0.95864 D47 -1.22309 0.00000 0.00000 0.00090 0.00090 -1.22219 D48 2.84256 0.00000 0.00000 0.00101 0.00101 2.84357 D49 0.84546 0.00000 0.00000 0.00093 0.00093 0.84639 D50 -1.33528 0.00000 0.00000 0.00084 0.00084 -1.33444 D51 -0.98682 0.00001 0.00000 0.00030 0.00030 -0.98652 D52 -3.02093 0.00000 0.00000 0.00013 0.00013 -3.02080 D53 -3.11405 0.00001 0.00000 0.00029 0.00029 -3.11376 D54 1.13502 0.00000 0.00000 0.00012 0.00012 1.13514 D55 1.13255 0.00001 0.00000 0.00020 0.00020 1.13274 D56 -0.90157 0.00000 0.00000 0.00002 0.00002 -0.90154 D57 0.77632 0.00001 0.00000 0.00011 0.00011 0.77643 D58 0.00174 0.00000 0.00000 -0.00174 -0.00174 0.00000 D59 -2.08721 -0.00001 0.00000 -0.00197 -0.00197 -2.08918 D60 2.16191 0.00000 0.00000 -0.00192 -0.00192 2.15999 D61 2.09118 0.00000 0.00000 -0.00200 -0.00200 2.08918 D62 0.00223 -0.00001 0.00000 -0.00223 -0.00223 0.00000 D63 -2.03183 0.00000 0.00000 -0.00218 -0.00218 -2.03401 D64 -2.15804 0.00000 0.00000 -0.00195 -0.00195 -2.15999 D65 2.03620 0.00000 0.00000 -0.00219 -0.00219 2.03401 D66 0.00213 0.00000 0.00000 -0.00213 -0.00213 0.00000 D67 2.24077 0.00000 0.00000 0.00015 0.00015 2.24092 D68 -1.92743 0.00000 0.00000 0.00023 0.00023 -1.92720 D69 0.15820 0.00000 0.00000 0.00019 0.00019 0.15839 D70 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D71 1.92748 0.00000 0.00000 -0.00028 -0.00028 1.92720 D72 -0.15809 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D73 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D74 -1.76595 0.00001 0.00000 0.00017 0.00017 -1.76578 D75 2.00987 0.00000 0.00000 -0.00011 -0.00011 2.00976 D76 1.76603 0.00000 0.00000 -0.00025 -0.00025 1.76578 D77 -0.00031 0.00002 0.00000 0.00032 0.00032 0.00000 D78 -2.50768 0.00001 0.00000 0.00003 0.00003 -2.50764 D79 -2.00931 -0.00001 0.00000 -0.00045 -0.00045 -2.00976 D80 2.50753 0.00000 0.00000 0.00011 0.00011 2.50765 D81 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D82 -1.91022 0.00000 0.00000 0.00021 0.00021 -1.91000 D83 0.09864 0.00001 0.00000 0.00029 0.00029 0.09893 D84 2.69562 0.00000 0.00000 0.00018 0.00018 2.69580 D85 2.24084 -0.00001 0.00000 -0.00027 -0.00027 2.24057 D86 -1.56269 0.00000 0.00000 0.00002 0.00002 -1.56267 D87 1.90995 0.00000 0.00000 0.00005 0.00005 1.91000 D88 -0.09891 0.00000 0.00000 -0.00002 -0.00002 -0.09893 D89 -2.69560 0.00000 0.00000 -0.00020 -0.00020 -2.69580 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:01:45 2017.