Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1060. 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 23-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71848 -1.30112 -0.09566 C -0.71822 1.30105 -0.09641 H -0.70455 2.40794 -0.14503 H -0.70527 -2.40804 -0.14368 C -2.03903 0.7735 0.53491 H -2.15862 1.16661 1.55812 H -2.89756 1.15631 -0.04467 C -2.03901 -0.77289 0.53565 H -2.15811 -1.16497 1.55932 H -2.89776 -1.1563 -0.0432 C 0.42217 0.78086 0.79831 C 2.32453 0.00007 -0.33322 C 0.42223 -0.78075 0.79854 H 0.40194 1.23067 1.80972 H 2.10782 0.0002 -1.41067 H 3.38707 0.00004 -0.05558 H 0.4025 -1.23027 1.81006 O 1.7211 1.15189 0.28473 O 1.72092 -1.15187 0.28437 C -0.59918 -0.67107 -1.46917 H -0.52461 -1.31116 -2.33337 C -0.59907 0.67018 -1.46956 H -0.52466 1.30978 -2.33415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.108 estimate D2E/DX2 ! ! R2 R(1,8) 1.5561 estimate D2E/DX2 ! ! R3 R(1,13) 1.54 estimate D2E/DX2 ! ! R4 R(1,20) 1.5158 estimate D2E/DX2 ! ! R5 R(2,3) 1.108 estimate D2E/DX2 ! ! R6 R(2,5) 1.5561 estimate D2E/DX2 ! ! R7 R(2,11) 1.54 estimate D2E/DX2 ! ! R8 R(2,22) 1.5158 estimate D2E/DX2 ! ! R9 R(5,6) 1.1026 estimate D2E/DX2 ! ! R10 R(5,7) 1.1043 estimate D2E/DX2 ! ! R11 R(5,8) 1.5464 estimate D2E/DX2 ! ! R12 R(8,9) 1.1026 estimate D2E/DX2 ! ! R13 R(8,10) 1.1043 estimate D2E/DX2 ! ! R14 R(11,13) 1.5616 estimate D2E/DX2 ! ! R15 R(11,14) 1.1071 estimate D2E/DX2 ! ! R16 R(11,18) 1.4452 estimate D2E/DX2 ! ! R17 R(12,15) 1.099 estimate D2E/DX2 ! ! R18 R(12,16) 1.0982 estimate D2E/DX2 ! ! R19 R(12,18) 1.4397 estimate D2E/DX2 ! ! R20 R(12,19) 1.4397 estimate D2E/DX2 ! ! R21 R(13,17) 1.1071 estimate D2E/DX2 ! ! R22 R(13,19) 1.4452 estimate D2E/DX2 ! ! R23 R(20,21) 1.078 estimate D2E/DX2 ! ! R24 R(20,22) 1.3413 estimate D2E/DX2 ! ! R25 R(22,23) 1.078 estimate D2E/DX2 ! ! A1 A(4,1,8) 111.5196 estimate D2E/DX2 ! ! A2 A(4,1,13) 110.7257 estimate D2E/DX2 ! ! A3 A(4,1,20) 112.0254 estimate D2E/DX2 ! ! A4 A(8,1,13) 106.1596 estimate D2E/DX2 ! ! A5 A(8,1,20) 107.0564 estimate D2E/DX2 ! ! A6 A(13,1,20) 109.1106 estimate D2E/DX2 ! ! A7 A(3,2,5) 111.5273 estimate D2E/DX2 ! ! A8 A(3,2,11) 110.7197 estimate D2E/DX2 ! ! A9 A(3,2,22) 112.0268 estimate D2E/DX2 ! ! A10 A(5,2,11) 106.1597 estimate D2E/DX2 ! ! A11 A(5,2,22) 107.0461 estimate D2E/DX2 ! ! A12 A(11,2,22) 109.1174 estimate D2E/DX2 ! ! A13 A(2,5,6) 110.3451 estimate D2E/DX2 ! ! A14 A(2,5,7) 109.2342 estimate D2E/DX2 ! ! A15 A(2,5,8) 109.8287 estimate D2E/DX2 ! ! A16 A(6,5,7) 106.2076 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.8596 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.2984 estimate D2E/DX2 ! ! A19 A(1,8,5) 109.8328 estimate D2E/DX2 ! ! A20 A(1,8,9) 110.341 estimate D2E/DX2 ! ! A21 A(1,8,10) 109.2322 estimate D2E/DX2 ! ! A22 A(5,8,9) 110.8566 estimate D2E/DX2 ! ! A23 A(5,8,10) 110.2998 estimate D2E/DX2 ! ! A24 A(9,8,10) 106.2111 estimate D2E/DX2 ! ! A25 A(2,11,13) 109.7494 estimate D2E/DX2 ! ! A26 A(2,11,14) 112.3332 estimate D2E/DX2 ! ! A27 A(2,11,18) 111.8619 estimate D2E/DX2 ! ! A28 A(13,11,14) 113.9633 estimate D2E/DX2 ! ! A29 A(13,11,18) 104.8776 estimate D2E/DX2 ! ! A30 A(14,11,18) 103.6956 estimate D2E/DX2 ! ! A31 A(15,12,16) 116.0159 estimate D2E/DX2 ! ! A32 A(15,12,18) 109.7584 estimate D2E/DX2 ! ! A33 A(15,12,19) 109.7532 estimate D2E/DX2 ! ! A34 A(16,12,18) 107.2801 estimate D2E/DX2 ! ! A35 A(16,12,19) 107.288 estimate D2E/DX2 ! ! A36 A(18,12,19) 106.2774 estimate D2E/DX2 ! ! A37 A(1,13,11) 109.7422 estimate D2E/DX2 ! ! A38 A(1,13,17) 112.3415 estimate D2E/DX2 ! ! A39 A(1,13,19) 111.8552 estimate D2E/DX2 ! ! A40 A(11,13,17) 113.9655 estimate D2E/DX2 ! ! A41 A(11,13,19) 104.8784 estimate D2E/DX2 ! ! A42 A(17,13,19) 103.6977 estimate D2E/DX2 ! ! A43 A(11,18,12) 108.8959 estimate D2E/DX2 ! ! A44 A(12,19,13) 108.899 estimate D2E/DX2 ! ! A45 A(1,20,21) 119.0155 estimate D2E/DX2 ! ! A46 A(1,20,22) 114.5769 estimate D2E/DX2 ! ! A47 A(21,20,22) 126.4076 estimate D2E/DX2 ! ! A48 A(2,22,20) 114.5773 estimate D2E/DX2 ! ! A49 A(2,22,23) 119.0135 estimate D2E/DX2 ! ! A50 A(20,22,23) 126.4092 estimate D2E/DX2 ! ! D1 D(4,1,8,5) -177.8816 estimate D2E/DX2 ! ! D2 D(4,1,8,9) 59.6144 estimate D2E/DX2 ! ! D3 D(4,1,8,10) -56.7883 estimate D2E/DX2 ! ! D4 D(13,1,8,5) 61.4337 estimate D2E/DX2 ! ! D5 D(13,1,8,9) -61.0704 estimate D2E/DX2 ! ! D6 D(13,1,8,10) -177.4731 estimate D2E/DX2 ! ! D7 D(20,1,8,5) -55.018 estimate D2E/DX2 ! ! D8 D(20,1,8,9) -177.5221 estimate D2E/DX2 ! ! D9 D(20,1,8,10) 66.0752 estimate D2E/DX2 ! ! D10 D(4,1,13,11) 177.4532 estimate D2E/DX2 ! ! D11 D(4,1,13,17) -54.6625 estimate D2E/DX2 ! ! D12 D(4,1,13,19) 61.4849 estimate D2E/DX2 ! ! D13 D(8,1,13,11) -61.3504 estimate D2E/DX2 ! ! D14 D(8,1,13,17) 66.5339 estimate D2E/DX2 ! ! D15 D(8,1,13,19) -177.3187 estimate D2E/DX2 ! ! D16 D(20,1,13,11) 53.7109 estimate D2E/DX2 ! ! D17 D(20,1,13,17) -178.4048 estimate D2E/DX2 ! ! D18 D(20,1,13,19) -62.2573 estimate D2E/DX2 ! ! D19 D(4,1,20,21) 0.5326 estimate D2E/DX2 ! ! D20 D(4,1,20,22) -179.4938 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -122.0163 estimate D2E/DX2 ! ! D22 D(8,1,20,22) 57.9573 estimate D2E/DX2 ! ! D23 D(13,1,20,21) 123.502 estimate D2E/DX2 ! ! D24 D(13,1,20,22) -56.5244 estimate D2E/DX2 ! ! D25 D(3,2,5,6) -59.5766 estimate D2E/DX2 ! ! D26 D(3,2,5,7) 56.8254 estimate D2E/DX2 ! ! D27 D(3,2,5,8) 177.9156 estimate D2E/DX2 ! ! D28 D(11,2,5,6) 61.1055 estimate D2E/DX2 ! ! D29 D(11,2,5,7) 177.5074 estimate D2E/DX2 ! ! D30 D(11,2,5,8) -61.4024 estimate D2E/DX2 ! ! D31 D(22,2,5,6) 177.5602 estimate D2E/DX2 ! ! D32 D(22,2,5,7) -66.0379 estimate D2E/DX2 ! ! D33 D(22,2,5,8) 55.0523 estimate D2E/DX2 ! ! D34 D(3,2,11,13) -177.424 estimate D2E/DX2 ! ! D35 D(3,2,11,14) 54.6953 estimate D2E/DX2 ! ! D36 D(3,2,11,18) -61.4484 estimate D2E/DX2 ! ! D37 D(5,2,11,13) 61.3735 estimate D2E/DX2 ! ! D38 D(5,2,11,14) -66.5071 estimate D2E/DX2 ! ! D39 D(5,2,11,18) 177.3491 estimate D2E/DX2 ! ! D40 D(22,2,11,13) -53.6793 estimate D2E/DX2 ! ! D41 D(22,2,11,14) 178.4401 estimate D2E/DX2 ! ! D42 D(22,2,11,18) 62.2964 estimate D2E/DX2 ! ! D43 D(3,2,22,20) 179.4787 estimate D2E/DX2 ! ! D44 D(3,2,22,23) -0.5625 estimate D2E/DX2 ! ! D45 D(5,2,22,20) -57.9688 estimate D2E/DX2 ! ! D46 D(5,2,22,23) 121.99 estimate D2E/DX2 ! ! D47 D(11,2,22,20) 56.5111 estimate D2E/DX2 ! ! D48 D(11,2,22,23) -123.5301 estimate D2E/DX2 ! ! D49 D(2,5,8,1) -0.0226 estimate D2E/DX2 ! ! D50 D(2,5,8,9) 122.1755 estimate D2E/DX2 ! ! D51 D(2,5,8,10) -120.4715 estimate D2E/DX2 ! ! D52 D(6,5,8,1) -122.2251 estimate D2E/DX2 ! ! D53 D(6,5,8,9) -0.027 estimate D2E/DX2 ! ! D54 D(6,5,8,10) 117.3259 estimate D2E/DX2 ! ! D55 D(7,5,8,1) 120.4253 estimate D2E/DX2 ! ! D56 D(7,5,8,9) -117.3765 estimate D2E/DX2 ! ! D57 D(7,5,8,10) -0.0236 estimate D2E/DX2 ! ! D58 D(2,11,13,1) -0.0197 estimate D2E/DX2 ! ! D59 D(2,11,13,17) -126.9966 estimate D2E/DX2 ! ! D60 D(2,11,13,19) 120.2836 estimate D2E/DX2 ! ! D61 D(14,11,13,1) 126.9502 estimate D2E/DX2 ! ! D62 D(14,11,13,17) -0.0267 estimate D2E/DX2 ! ! D63 D(14,11,13,19) -112.7465 estimate D2E/DX2 ! ! D64 D(18,11,13,1) -120.3341 estimate D2E/DX2 ! ! D65 D(18,11,13,17) 112.689 estimate D2E/DX2 ! ! D66 D(18,11,13,19) -0.0308 estimate D2E/DX2 ! ! D67 D(2,11,18,12) -103.882 estimate D2E/DX2 ! ! D68 D(13,11,18,12) 15.0198 estimate D2E/DX2 ! ! D69 D(14,11,18,12) 134.8398 estimate D2E/DX2 ! ! D70 D(15,12,18,11) 93.9744 estimate D2E/DX2 ! ! D71 D(16,12,18,11) -139.1678 estimate D2E/DX2 ! ! D72 D(19,12,18,11) -24.6452 estimate D2E/DX2 ! ! D73 D(15,12,19,13) -93.9989 estimate D2E/DX2 ! ! D74 D(16,12,19,13) 139.1412 estimate D2E/DX2 ! ! D75 D(18,12,19,13) 24.624 estimate D2E/DX2 ! ! D76 D(1,13,19,12) 103.9214 estimate D2E/DX2 ! ! D77 D(11,13,19,12) -14.9687 estimate D2E/DX2 ! ! D78 D(17,13,19,12) -134.7925 estimate D2E/DX2 ! ! D79 D(1,20,22,2) 0.0017 estimate D2E/DX2 ! ! D80 D(1,20,22,23) -179.9535 estimate D2E/DX2 ! ! D81 D(21,20,22,2) 179.9731 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0178 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718480 -1.301118 -0.095661 2 6 0 -0.718218 1.301054 -0.096411 3 1 0 -0.704551 2.407936 -0.145028 4 1 0 -0.705267 -2.408044 -0.143680 5 6 0 -2.039032 0.773497 0.534909 6 1 0 -2.158622 1.166613 1.558124 7 1 0 -2.897557 1.156305 -0.044667 8 6 0 -2.039012 -0.772890 0.535651 9 1 0 -2.158112 -1.164971 1.559316 10 1 0 -2.897755 -1.156300 -0.043196 11 6 0 0.422168 0.780857 0.798305 12 6 0 2.324533 0.000072 -0.333217 13 6 0 0.422226 -0.780745 0.798544 14 1 0 0.401937 1.230665 1.809717 15 1 0 2.107822 0.000198 -1.410669 16 1 0 3.387070 0.000041 -0.055583 17 1 0 0.402501 -1.230271 1.810057 18 8 0 1.721098 1.151892 0.284725 19 8 0 1.720922 -1.151868 0.284373 20 6 0 -0.599179 -0.671074 -1.469171 21 1 0 -0.524613 -1.311159 -2.333372 22 6 0 -0.599065 0.670182 -1.469559 23 1 0 -0.524660 1.309784 -2.334145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.602172 0.000000 3 H 3.709409 1.108033 0.000000 4 H 1.108046 3.709422 4.815980 0.000000 5 C 2.538800 1.556095 2.216877 3.515909 0.000000 6 H 3.301319 2.197800 2.560455 4.217410 1.102638 7 H 3.284799 2.184754 2.527039 4.185752 1.104317 8 C 1.556080 2.538748 3.515930 2.216776 1.546387 9 H 2.197732 3.300910 4.217024 2.560505 2.195734 10 H 2.184712 3.285088 4.186203 2.526651 2.189915 11 C 2.536705 1.540001 2.192432 3.511059 2.475265 12 C 3.318050 3.317675 3.874090 3.874872 4.515809 13 C 1.540000 2.536818 3.511074 2.192516 2.922835 14 H 3.360911 2.212018 2.536003 4.275730 2.791499 15 H 3.377966 3.377277 3.912607 3.913868 4.645392 16 H 4.306990 4.306703 4.748402 4.749090 5.512667 17 H 2.212098 3.361285 4.276035 2.536018 3.406196 18 O 3.480444 2.473414 2.765160 4.329425 3.787394 19 O 2.473334 3.480119 4.328915 2.765430 4.231673 20 C 1.515823 2.405812 3.353321 2.187520 2.859423 21 H 2.246116 3.444580 4.318900 2.455717 3.855683 22 C 2.405801 1.515827 2.187533 3.353313 2.470237 23 H 3.444588 2.246106 2.455714 4.318912 3.288221 6 7 8 9 10 6 H 0.000000 7 H 1.764956 0.000000 8 C 2.195775 2.189900 0.000000 9 H 2.331584 2.916824 1.102634 0.000000 10 H 2.916585 2.312605 1.104313 1.764991 0.000000 11 C 2.717832 3.445597 2.922417 3.320125 3.934792 12 C 5.003665 5.356338 4.515853 5.003310 5.356641 13 C 3.321136 3.934988 2.475251 2.717452 3.445554 14 H 2.573687 3.785621 3.405247 3.515057 4.474244 15 H 5.326988 5.315672 4.645649 5.326971 5.316321 16 H 5.892337 6.390118 5.512653 5.891875 6.390329 17 H 3.516799 4.475056 2.791826 2.573689 3.785724 18 O 4.083380 4.630388 4.231569 4.694753 5.173885 19 O 4.695600 5.173614 3.787330 4.083204 4.630281 20 C 3.869557 3.263597 2.470384 3.441793 2.748145 21 H 4.894188 4.117938 3.288530 4.224063 3.301619 22 C 3.441733 2.747671 2.859505 3.869431 3.264127 23 H 4.223753 3.300895 3.855713 4.894039 4.118446 11 12 13 14 15 11 C 0.000000 12 C 2.347117 0.000000 13 C 1.561602 2.347196 0.000000 14 H 1.107109 3.130958 2.251367 0.000000 15 H 2.886247 1.099030 2.886473 3.846424 0.000000 16 H 3.182678 1.098210 3.182681 3.728914 1.863527 17 H 2.251370 3.130747 1.107078 2.460936 3.846459 18 O 1.445216 1.439679 2.384568 2.017918 2.085741 19 O 2.384599 1.439698 1.445239 3.121355 2.085693 20 C 2.879705 3.207635 2.489544 3.920453 2.789603 21 H 3.883340 3.719890 3.314625 4.948187 3.082329 22 C 2.489653 3.207452 2.879673 3.474161 2.789191 23 H 3.314889 3.719806 3.883381 4.246932 3.081848 16 17 18 19 20 16 H 0.000000 17 H 3.728530 0.000000 18 O 2.053785 3.120903 0.000000 19 O 2.053902 2.017943 2.303760 0.000000 20 C 4.282383 3.474104 3.432644 2.947702 0.000000 21 H 4.712625 4.246656 4.238428 3.452592 1.078013 22 C 4.282253 3.920553 2.948341 3.431980 1.341256 23 H 4.712632 4.948325 3.453526 4.237807 2.162760 21 22 23 21 H 0.000000 22 C 2.162736 0.000000 23 H 2.620943 1.078024 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718480 1.301118 0.095661 2 6 0 -0.718218 -1.301054 0.096411 3 1 0 -0.704551 -2.407936 0.145028 4 1 0 -0.705267 2.408044 0.143680 5 6 0 -2.039032 -0.773497 -0.534909 6 1 0 -2.158622 -1.166613 -1.558124 7 1 0 -2.897557 -1.156305 0.044667 8 6 0 -2.039012 0.772890 -0.535651 9 1 0 -2.158112 1.164971 -1.559316 10 1 0 -2.897755 1.156300 0.043196 11 6 0 0.422168 -0.780857 -0.798305 12 6 0 2.324533 -0.000072 0.333217 13 6 0 0.422226 0.780745 -0.798544 14 1 0 0.401937 -1.230665 -1.809717 15 1 0 2.107822 -0.000198 1.410669 16 1 0 3.387070 -0.000041 0.055583 17 1 0 0.402501 1.230271 -1.810057 18 8 0 1.721098 -1.151892 -0.284725 19 8 0 1.720922 1.151868 -0.284373 20 6 0 -0.599179 0.671074 1.469171 21 1 0 -0.524613 1.311159 2.333372 22 6 0 -0.599065 -0.670182 1.469559 23 1 0 -0.524660 -1.309784 2.334145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0294939 1.1717477 1.0633980 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9291633924 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= 225 RedAO= T EigKep= 8.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.597507458 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14339 -19.14338 -10.27098 -10.23965 -10.23947 Alpha occ. eigenvalues -- -10.19473 -10.19470 -10.18992 -10.18973 -10.18478 Alpha occ. eigenvalues -- -10.18395 -1.06210 -0.97484 -0.86358 -0.75073 Alpha occ. eigenvalues -- -0.74920 -0.74112 -0.63601 -0.60907 -0.59267 Alpha occ. eigenvalues -- -0.59161 -0.52543 -0.49613 -0.49611 -0.47659 Alpha occ. eigenvalues -- -0.46049 -0.42979 -0.42450 -0.41234 -0.40056 Alpha occ. eigenvalues -- -0.38846 -0.37948 -0.37436 -0.34953 -0.34127 Alpha occ. eigenvalues -- -0.31695 -0.30606 -0.30347 -0.26337 -0.25474 Alpha occ. eigenvalues -- -0.23304 Alpha virt. eigenvalues -- 0.01361 0.07608 0.08955 0.11835 0.11981 Alpha virt. eigenvalues -- 0.13799 0.13837 0.14054 0.15964 0.15978 Alpha virt. eigenvalues -- 0.16337 0.18043 0.18376 0.19304 0.20343 Alpha virt. eigenvalues -- 0.20964 0.21864 0.22525 0.23378 0.23824 Alpha virt. eigenvalues -- 0.25124 0.28527 0.30471 0.34445 0.40644 Alpha virt. eigenvalues -- 0.41001 0.47636 0.50498 0.52304 0.52734 Alpha virt. eigenvalues -- 0.53410 0.55618 0.56114 0.58038 0.59559 Alpha virt. eigenvalues -- 0.60068 0.61326 0.63485 0.64094 0.65162 Alpha virt. eigenvalues -- 0.67666 0.68270 0.69666 0.72213 0.74128 Alpha virt. eigenvalues -- 0.78876 0.79211 0.80038 0.80876 0.82003 Alpha virt. eigenvalues -- 0.82731 0.83092 0.83754 0.84532 0.84696 Alpha virt. eigenvalues -- 0.86751 0.87982 0.88345 0.90019 0.91713 Alpha virt. eigenvalues -- 0.92927 0.93252 0.95560 0.97061 1.00574 Alpha virt. eigenvalues -- 1.04091 1.07703 1.09453 1.12396 1.14925 Alpha virt. eigenvalues -- 1.18347 1.20314 1.24067 1.26835 1.27113 Alpha virt. eigenvalues -- 1.37516 1.37655 1.42805 1.44256 1.46963 Alpha virt. eigenvalues -- 1.52698 1.53677 1.61651 1.62073 1.64092 Alpha virt. eigenvalues -- 1.64515 1.65085 1.68645 1.71263 1.71683 Alpha virt. eigenvalues -- 1.74802 1.75700 1.77827 1.78818 1.82928 Alpha virt. eigenvalues -- 1.85270 1.87585 1.89794 1.89815 1.91547 Alpha virt. eigenvalues -- 1.94019 1.94662 1.96062 1.96668 1.96725 Alpha virt. eigenvalues -- 2.00367 2.01714 2.03264 2.03411 2.04116 Alpha virt. eigenvalues -- 2.08665 2.10676 2.10900 2.16242 2.18602 Alpha virt. eigenvalues -- 2.20930 2.22719 2.23317 2.27455 2.28703 Alpha virt. eigenvalues -- 2.29801 2.34542 2.34867 2.35299 2.36764 Alpha virt. eigenvalues -- 2.40122 2.41730 2.43723 2.44886 2.46738 Alpha virt. eigenvalues -- 2.47496 2.47760 2.51223 2.54052 2.56683 Alpha virt. eigenvalues -- 2.57651 2.58586 2.61147 2.61662 2.63224 Alpha virt. eigenvalues -- 2.64557 2.64723 2.70298 2.71917 2.73765 Alpha virt. eigenvalues -- 2.75295 2.76305 2.76671 2.77148 2.80084 Alpha virt. eigenvalues -- 2.82473 2.83747 2.88209 2.90510 2.90724 Alpha virt. eigenvalues -- 2.91978 2.95634 3.00293 3.01010 3.09657 Alpha virt. eigenvalues -- 3.22319 3.23504 3.28376 3.29354 3.31490 Alpha virt. eigenvalues -- 3.34384 3.38464 3.40508 3.40645 3.41077 Alpha virt. eigenvalues -- 3.44854 3.53679 3.70160 4.04720 4.26629 Alpha virt. eigenvalues -- 4.32687 4.40386 4.45944 4.58018 4.63632 Alpha virt. eigenvalues -- 4.70419 4.77540 4.85756 5.17562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045868 0.005837 0.000001 0.379169 -0.044777 0.001109 2 C 0.005837 5.045868 0.379172 0.000001 0.324703 -0.034503 3 H 0.000001 0.379172 0.638181 0.000002 -0.034332 -0.002185 4 H 0.379169 0.000001 0.000002 0.638203 0.005243 -0.000152 5 C -0.044777 0.324703 -0.034332 0.005243 5.011732 0.368871 6 H 0.001109 -0.034503 -0.002185 -0.000152 0.368871 0.643158 7 H 0.001614 -0.025092 -0.002904 -0.000136 0.373853 -0.037983 8 C 0.324723 -0.044769 0.005243 -0.034350 0.352765 -0.033130 9 H -0.034517 0.001103 -0.000152 -0.002180 -0.033131 -0.010470 10 H -0.025086 0.001620 -0.000136 -0.002908 -0.031834 0.004685 11 C -0.049250 0.338667 -0.035751 0.005253 -0.037134 -0.005449 12 C -0.000645 -0.000654 -0.000355 -0.000354 -0.000045 -0.000005 13 C 0.338669 -0.049253 0.005253 -0.035736 -0.014749 0.001426 14 H 0.002677 -0.056744 -0.004520 -0.000154 -0.000682 0.005169 15 H 0.002875 0.002875 0.000115 0.000114 -0.000112 -0.000003 16 H -0.000381 -0.000380 -0.000003 -0.000003 0.000013 0.000000 17 H -0.056737 0.002681 -0.000154 -0.004523 0.000395 -0.000345 18 O 0.000146 -0.051374 0.000314 -0.000062 0.003006 0.000057 19 O -0.051394 0.000137 -0.000062 0.000311 0.000230 0.000001 20 C 0.356786 -0.045850 0.006171 -0.036159 -0.030782 0.001088 21 H -0.042423 0.004973 -0.000133 -0.006595 -0.000010 0.000020 22 C -0.045841 0.356798 -0.036159 0.006171 -0.034147 0.005172 23 H 0.004973 -0.042427 -0.006595 -0.000133 0.002799 -0.000202 7 8 9 10 11 12 1 C 0.001614 0.324723 -0.034517 -0.025086 -0.049250 -0.000645 2 C -0.025092 -0.044769 0.001103 0.001620 0.338667 -0.000654 3 H -0.002904 0.005243 -0.000152 -0.000136 -0.035751 -0.000355 4 H -0.000136 -0.034350 -0.002180 -0.002908 0.005253 -0.000354 5 C 0.373853 0.352765 -0.033131 -0.031834 -0.037134 -0.000045 6 H -0.037983 -0.033130 -0.010470 0.004685 -0.005449 -0.000005 7 H 0.626835 -0.031836 0.004688 -0.012637 0.003786 0.000002 8 C -0.031836 5.011738 0.368880 0.373853 -0.014760 -0.000045 9 H 0.004688 0.368880 0.643155 -0.037979 0.001428 -0.000005 10 H -0.012637 0.373853 -0.037979 0.626823 0.000248 0.000002 11 C 0.003786 -0.014760 0.001428 0.000248 4.853738 -0.052614 12 C 0.000002 -0.000045 -0.000005 0.000002 -0.052614 4.545360 13 C 0.000248 -0.037142 -0.005451 0.003786 0.323781 -0.052624 14 H -0.000207 0.000394 -0.000346 0.000021 0.376397 0.006140 15 H 0.000002 -0.000112 -0.000003 0.000002 0.000538 0.364135 16 H 0.000000 0.000013 0.000000 0.000000 0.003356 0.373481 17 H 0.000021 -0.000682 0.005170 -0.000207 -0.032122 0.006136 18 O -0.000069 0.000230 0.000001 0.000001 0.231581 0.253181 19 O 0.000001 0.003006 0.000057 -0.000069 -0.034973 0.253173 20 C 0.002102 -0.034120 0.005170 -0.005069 -0.027405 -0.000690 21 H -0.000021 0.002800 -0.000202 0.000679 0.000150 -0.000172 22 C -0.005071 -0.030797 0.001088 0.002101 -0.027694 -0.000686 23 H 0.000681 -0.000010 0.000020 -0.000021 0.002074 -0.000173 13 14 15 16 17 18 1 C 0.338669 0.002677 0.002875 -0.000381 -0.056737 0.000146 2 C -0.049253 -0.056744 0.002875 -0.000380 0.002681 -0.051374 3 H 0.005253 -0.004520 0.000115 -0.000003 -0.000154 0.000314 4 H -0.035736 -0.000154 0.000114 -0.000003 -0.004523 -0.000062 5 C -0.014749 -0.000682 -0.000112 0.000013 0.000395 0.003006 6 H 0.001426 0.005169 -0.000003 0.000000 -0.000345 0.000057 7 H 0.000248 -0.000207 0.000002 0.000000 0.000021 -0.000069 8 C -0.037142 0.000394 -0.000112 0.000013 -0.000682 0.000230 9 H -0.005451 -0.000346 -0.000003 0.000000 0.005170 0.000001 10 H 0.003786 0.000021 0.000002 0.000000 -0.000207 0.000001 11 C 0.323781 0.376397 0.000538 0.003356 -0.032122 0.231581 12 C -0.052624 0.006140 0.364135 0.373481 0.006136 0.253181 13 C 4.853710 -0.032114 0.000549 0.003350 0.376401 -0.034989 14 H -0.032114 0.648111 -0.000473 0.000123 -0.005732 -0.042475 15 H 0.000549 -0.000473 0.688764 -0.059936 -0.000473 -0.049158 16 H 0.003350 0.000123 -0.059936 0.641604 0.000123 -0.032989 17 H 0.376401 -0.005732 -0.000473 0.000123 0.648107 0.002229 18 O -0.034989 -0.042475 -0.049158 -0.032989 0.002229 8.299239 19 O 0.231568 0.002231 -0.049176 -0.032982 -0.042478 -0.048878 20 C -0.027714 0.000722 0.001930 0.000413 0.005576 -0.001076 21 H 0.002071 0.000018 0.000437 -0.000002 -0.000178 -0.000029 22 C -0.027385 0.005574 0.001946 0.000413 0.000721 0.006000 23 H 0.000150 -0.000178 0.000439 -0.000002 0.000018 0.000240 19 20 21 22 23 1 C -0.051394 0.356786 -0.042423 -0.045841 0.004973 2 C 0.000137 -0.045850 0.004973 0.356798 -0.042427 3 H -0.000062 0.006171 -0.000133 -0.036159 -0.006595 4 H 0.000311 -0.036159 -0.006595 0.006171 -0.000133 5 C 0.000230 -0.030782 -0.000010 -0.034147 0.002799 6 H 0.000001 0.001088 0.000020 0.005172 -0.000202 7 H 0.000001 0.002102 -0.000021 -0.005071 0.000681 8 C 0.003006 -0.034120 0.002800 -0.030797 -0.000010 9 H 0.000057 0.005170 -0.000202 0.001088 0.000020 10 H -0.000069 -0.005069 0.000679 0.002101 -0.000021 11 C -0.034973 -0.027405 0.000150 -0.027694 0.002074 12 C 0.253173 -0.000690 -0.000172 -0.000686 -0.000173 13 C 0.231568 -0.027714 0.002071 -0.027385 0.000150 14 H 0.002231 0.000722 0.000018 0.005574 -0.000178 15 H -0.049176 0.001930 0.000437 0.001946 0.000439 16 H -0.032982 0.000413 -0.000002 0.000413 -0.000002 17 H -0.042478 0.005576 -0.000178 0.000721 0.000018 18 O -0.048878 -0.001076 -0.000029 0.006000 0.000240 19 O 8.299304 0.006014 0.000241 -0.001080 -0.000029 20 C 0.006014 4.903621 0.380146 0.652423 -0.045258 21 H 0.000241 0.380146 0.621343 -0.045258 -0.006349 22 C -0.001080 0.652423 -0.045258 4.903670 0.380140 23 H -0.000029 -0.045258 -0.006349 0.380140 0.621358 Mulliken charges: 1 1 C -0.113396 2 C -0.113386 3 H 0.088989 4 H 0.088980 5 C -0.181875 6 H 0.093671 7 H 0.102122 8 C -0.181895 9 H 0.093677 10 H 0.102125 11 C 0.176156 12 C 0.307457 13 C 0.176195 14 H 0.096049 15 H 0.094724 16 H 0.103789 17 H 0.096054 18 O -0.535124 19 O -0.535153 20 C -0.068041 21 H 0.088494 22 C -0.068099 23 H 0.088486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024417 2 C -0.024396 5 C 0.013919 8 C 0.013907 11 C 0.272205 12 C 0.505970 13 C 0.272248 18 O -0.535124 19 O -0.535153 20 C 0.020454 22 C 0.020387 Electronic spatial extent (au): = 1339.5049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7416 Y= -0.0003 Z= 0.2003 Tot= 1.7531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1017 YY= -66.7256 ZZ= -62.0550 XY= -0.0001 XZ= 2.0770 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1409 YY= -1.7649 ZZ= 2.9058 XY= -0.0001 XZ= 2.0770 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5538 YYY= 0.0019 ZZZ= -2.0018 XYY= -7.0310 XXY= 0.0012 XXZ= 3.4940 XZZ= 5.3595 YZZ= -0.0007 YYZ= 1.8649 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6401 YYYY= -450.2600 ZZZZ= -350.0290 XXXY= -0.0015 XXXZ= 5.4529 YYYX= -0.0057 YYYZ= 0.0040 ZZZX= -2.2513 ZZZY= -0.0013 XXYY= -251.1788 XXZZ= -221.0800 YYZZ= -127.9706 XXYZ= -0.0035 YYXZ= -1.1957 ZZXY= 0.0058 N-N= 6.739291633924D+02 E-N=-2.513136117484D+03 KE= 4.958455412052D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005621973 -0.004114393 0.000877655 2 6 -0.005635883 0.004092431 0.000865399 3 1 0.000369176 -0.009559334 0.001497399 4 1 0.000384492 0.009565992 0.001492739 5 6 -0.008711278 0.008518624 0.000850745 6 1 0.001674308 -0.001056163 -0.003351219 7 1 0.005477858 -0.001423898 0.003392940 8 6 -0.008714089 -0.008507988 0.000852675 9 1 0.001667323 0.001045299 -0.003354658 10 1 0.005471856 0.001429937 0.003394619 11 6 0.017657511 0.004179726 0.000285655 12 6 -0.019762379 -0.000001230 0.022957756 13 6 0.017652349 -0.004164810 0.000237250 14 1 -0.007078205 -0.005623948 -0.005611903 15 1 0.007523230 0.000002002 0.001183959 16 1 -0.001240975 -0.000005493 -0.008190289 17 1 -0.007088449 0.005616400 -0.005593003 18 8 0.001805695 -0.011693662 -0.005606539 19 8 0.001817975 0.011698353 -0.005594411 20 6 0.000768048 0.003068305 0.006668541 21 1 0.000398342 0.000457183 -0.006963060 22 6 0.000772470 -0.003055600 0.006666205 23 1 0.000412599 -0.000467733 -0.006958456 ------------------------------------------------------------------- Cartesian Forces: Max 0.022957756 RMS 0.006788775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013610478 RMS 0.002979348 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00624 0.01194 0.01320 0.01611 Eigenvalues --- 0.01895 0.01922 0.02684 0.03161 0.03633 Eigenvalues --- 0.03982 0.04500 0.04504 0.04889 0.04921 Eigenvalues --- 0.04940 0.05033 0.05514 0.06881 0.07293 Eigenvalues --- 0.07632 0.07760 0.07832 0.07845 0.08406 Eigenvalues --- 0.08503 0.08772 0.09432 0.10154 0.10218 Eigenvalues --- 0.11381 0.11860 0.12327 0.16000 0.16000 Eigenvalues --- 0.16749 0.18410 0.20499 0.23477 0.24927 Eigenvalues --- 0.25490 0.25691 0.27334 0.27988 0.28102 Eigenvalues --- 0.30004 0.32808 0.32809 0.32908 0.32911 Eigenvalues --- 0.33209 0.33210 0.33392 0.33392 0.33790 Eigenvalues --- 0.33881 0.35734 0.36045 0.36234 0.36235 Eigenvalues --- 0.38961 0.38994 0.50965 RFO step: Lambda=-7.69062485D-03 EMin= 3.64242269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03092537 RMS(Int)= 0.00077729 Iteration 2 RMS(Cart)= 0.00071577 RMS(Int)= 0.00032637 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09390 -0.00962 0.00000 -0.02864 -0.02864 2.06526 R2 2.94056 0.00064 0.00000 0.00345 0.00344 2.94401 R3 2.91018 0.00209 0.00000 0.00753 0.00766 2.91784 R4 2.86449 -0.00017 0.00000 -0.00223 -0.00238 2.86211 R5 2.09388 -0.00961 0.00000 -0.02862 -0.02862 2.06526 R6 2.94059 0.00063 0.00000 0.00342 0.00341 2.94400 R7 2.91018 0.00209 0.00000 0.00753 0.00765 2.91783 R8 2.86450 -0.00017 0.00000 -0.00222 -0.00237 2.86213 R9 2.08368 -0.00367 0.00000 -0.01074 -0.01074 2.07295 R10 2.08686 -0.00653 0.00000 -0.01923 -0.01923 2.06763 R11 2.92225 0.00293 0.00000 0.01347 0.01345 2.93570 R12 2.08368 -0.00367 0.00000 -0.01073 -0.01073 2.07295 R13 2.08685 -0.00653 0.00000 -0.01922 -0.01922 2.06763 R14 2.95100 -0.00503 0.00000 -0.01832 -0.01815 2.93285 R15 2.09213 -0.00728 0.00000 -0.02162 -0.02162 2.07051 R16 2.73106 -0.00592 0.00000 -0.01514 -0.01519 2.71587 R17 2.07687 -0.00264 0.00000 -0.00765 -0.00765 2.06921 R18 2.07532 -0.00327 0.00000 -0.00944 -0.00944 2.06588 R19 2.72060 -0.01361 0.00000 -0.03300 -0.03284 2.68776 R20 2.72063 -0.01361 0.00000 -0.03302 -0.03285 2.68778 R21 2.09207 -0.00726 0.00000 -0.02157 -0.02157 2.07051 R22 2.73111 -0.00591 0.00000 -0.01514 -0.01519 2.71591 R23 2.03715 0.00534 0.00000 0.01443 0.01443 2.05158 R24 2.53461 -0.00479 0.00000 -0.01053 -0.01089 2.52372 R25 2.03717 0.00533 0.00000 0.01441 0.01441 2.05158 A1 1.94638 -0.00155 0.00000 -0.00999 -0.00998 1.93640 A2 1.93253 -0.00072 0.00000 -0.01387 -0.01393 1.91860 A3 1.95521 0.00074 0.00000 0.00399 0.00387 1.95908 A4 1.85283 0.00149 0.00000 0.00614 0.00601 1.85884 A5 1.86849 0.00132 0.00000 0.01481 0.01484 1.88333 A6 1.90434 -0.00119 0.00000 0.00002 0.00009 1.90443 A7 1.94652 -0.00155 0.00000 -0.01006 -0.01005 1.93647 A8 1.93242 -0.00072 0.00000 -0.01384 -0.01390 1.91852 A9 1.95524 0.00074 0.00000 0.00399 0.00387 1.95910 A10 1.85284 0.00149 0.00000 0.00613 0.00600 1.85884 A11 1.86831 0.00132 0.00000 0.01489 0.01492 1.88323 A12 1.90446 -0.00119 0.00000 0.00000 0.00007 1.90452 A13 1.92588 -0.00038 0.00000 -0.01015 -0.01019 1.91570 A14 1.90650 0.00013 0.00000 0.00115 0.00120 1.90770 A15 1.91687 -0.00141 0.00000 -0.00989 -0.00992 1.90695 A16 1.85367 -0.00004 0.00000 0.00483 0.00479 1.85846 A17 1.93487 0.00070 0.00000 0.00181 0.00172 1.93659 A18 1.92507 0.00106 0.00000 0.01285 0.01279 1.93786 A19 1.91694 -0.00142 0.00000 -0.00991 -0.00994 1.90701 A20 1.92581 -0.00038 0.00000 -0.01017 -0.01020 1.91561 A21 1.90646 0.00014 0.00000 0.00123 0.00128 1.90774 A22 1.93481 0.00070 0.00000 0.00184 0.00175 1.93656 A23 1.92509 0.00106 0.00000 0.01283 0.01278 1.93788 A24 1.85373 -0.00004 0.00000 0.00477 0.00473 1.85846 A25 1.91549 -0.00016 0.00000 -0.00473 -0.00483 1.91066 A26 1.96058 -0.00291 0.00000 -0.04100 -0.04249 1.91809 A27 1.95236 0.00271 0.00000 0.03415 0.03409 1.98645 A28 1.98903 -0.00012 0.00000 -0.02842 -0.02985 1.95918 A29 1.83046 -0.00124 0.00000 0.00280 0.00259 1.83305 A30 1.80983 0.00210 0.00000 0.04502 0.04583 1.85566 A31 2.02486 -0.00731 0.00000 -0.06995 -0.06993 1.95493 A32 1.91565 0.00079 0.00000 0.00853 0.00827 1.92392 A33 1.91556 0.00079 0.00000 0.00856 0.00830 1.92386 A34 1.87239 0.00118 0.00000 0.01777 0.01710 1.88949 A35 1.87253 0.00117 0.00000 0.01769 0.01701 1.88954 A36 1.85489 0.00438 0.00000 0.02544 0.02514 1.88003 A37 1.91536 -0.00015 0.00000 -0.00466 -0.00475 1.91061 A38 1.96073 -0.00291 0.00000 -0.04106 -0.04255 1.91818 A39 1.95224 0.00271 0.00000 0.03417 0.03412 1.98636 A40 1.98907 -0.00012 0.00000 -0.02847 -0.02990 1.95917 A41 1.83047 -0.00124 0.00000 0.00280 0.00259 1.83306 A42 1.80987 0.00211 0.00000 0.04503 0.04584 1.85571 A43 1.90059 -0.00082 0.00000 -0.01074 -0.01054 1.89006 A44 1.90065 -0.00082 0.00000 -0.01075 -0.01055 1.89010 A45 2.07721 0.00455 0.00000 0.02993 0.02991 2.10712 A46 1.99974 0.00009 0.00000 -0.00510 -0.00507 1.99467 A47 2.20623 -0.00464 0.00000 -0.02483 -0.02484 2.18138 A48 1.99975 0.00009 0.00000 -0.00510 -0.00508 1.99467 A49 2.07718 0.00455 0.00000 0.02995 0.02993 2.10711 A50 2.20626 -0.00464 0.00000 -0.02485 -0.02487 2.18139 D1 -3.10462 -0.00075 0.00000 -0.01149 -0.01136 -3.11598 D2 1.04047 -0.00043 0.00000 -0.00042 -0.00041 1.04006 D3 -0.99114 -0.00024 0.00000 -0.00108 -0.00103 -0.99217 D4 1.07222 0.00008 0.00000 0.00722 0.00744 1.07966 D5 -1.06588 0.00040 0.00000 0.01829 0.01839 -1.04749 D6 -3.09749 0.00058 0.00000 0.01763 0.01777 -3.07972 D7 -0.96025 0.00009 0.00000 -0.00284 -0.00290 -0.96314 D8 -3.09834 0.00041 0.00000 0.00823 0.00806 -3.09029 D9 1.15323 0.00059 0.00000 0.00757 0.00744 1.16067 D10 3.09714 0.00045 0.00000 0.00547 0.00533 3.10247 D11 -0.95404 -0.00208 0.00000 -0.06792 -0.06731 -1.02135 D12 1.07311 0.00046 0.00000 -0.01541 -0.01558 1.05753 D13 -1.07077 -0.00091 0.00000 -0.01071 -0.01088 -1.08165 D14 1.16124 -0.00344 0.00000 -0.08410 -0.08352 1.07772 D15 -3.09479 -0.00090 0.00000 -0.03159 -0.03179 -3.12659 D16 0.93743 0.00082 0.00000 0.00970 0.00964 0.94707 D17 -3.11375 -0.00171 0.00000 -0.06369 -0.06300 3.10644 D18 -1.08660 0.00083 0.00000 -0.01117 -0.01127 -1.09787 D19 0.00930 0.00031 0.00000 0.00939 0.00949 0.01879 D20 -3.13276 0.00020 0.00000 0.00523 0.00533 -3.12742 D21 -2.12959 0.00089 0.00000 0.00934 0.00939 -2.12020 D22 1.01155 0.00078 0.00000 0.00518 0.00523 1.01678 D23 2.15552 -0.00096 0.00000 -0.00555 -0.00555 2.14996 D24 -0.98654 -0.00106 0.00000 -0.00971 -0.00971 -0.99625 D25 -1.03981 0.00042 0.00000 0.00028 0.00027 -1.03954 D26 0.99179 0.00024 0.00000 0.00098 0.00092 0.99271 D27 3.10521 0.00074 0.00000 0.01136 0.01123 3.11644 D28 1.06649 -0.00040 0.00000 -0.01845 -0.01855 1.04795 D29 3.09809 -0.00059 0.00000 -0.01775 -0.01789 3.08020 D30 -1.07167 -0.00008 0.00000 -0.00737 -0.00758 -1.07925 D31 3.09901 -0.00041 0.00000 -0.00837 -0.00820 3.09081 D32 -1.15258 -0.00060 0.00000 -0.00768 -0.00755 -1.16012 D33 0.96084 -0.00009 0.00000 0.00271 0.00276 0.96361 D34 -3.09663 -0.00045 0.00000 -0.00551 -0.00537 -3.10201 D35 0.95461 0.00208 0.00000 0.06783 0.06721 1.02183 D36 -1.07248 -0.00047 0.00000 0.01531 0.01548 -1.05700 D37 1.07117 0.00091 0.00000 0.01074 0.01091 1.08208 D38 -1.16077 0.00344 0.00000 0.08408 0.08350 -1.07727 D39 3.09533 0.00090 0.00000 0.03156 0.03176 3.12709 D40 -0.93688 -0.00082 0.00000 -0.00975 -0.00969 -0.94657 D41 3.11437 0.00171 0.00000 0.06359 0.06290 -3.10592 D42 1.08728 -0.00084 0.00000 0.01107 0.01117 1.09844 D43 3.13249 -0.00020 0.00000 -0.00499 -0.00510 3.12740 D44 -0.00982 -0.00030 0.00000 -0.00916 -0.00926 -0.01908 D45 -1.01175 -0.00078 0.00000 -0.00498 -0.00503 -1.01678 D46 2.12913 -0.00088 0.00000 -0.00914 -0.00919 2.11993 D47 0.98630 0.00107 0.00000 0.00994 0.00994 0.99624 D48 -2.15601 0.00096 0.00000 0.00577 0.00577 -2.15024 D49 -0.00039 0.00000 0.00000 0.00007 0.00007 -0.00032 D50 2.13237 -0.00097 0.00000 -0.01823 -0.01822 2.11414 D51 -2.10263 0.00007 0.00000 -0.00326 -0.00320 -2.10583 D52 -2.13323 0.00097 0.00000 0.01836 0.01835 -2.11488 D53 -0.00047 0.00000 0.00000 0.00005 0.00005 -0.00042 D54 2.04772 0.00104 0.00000 0.01503 0.01508 2.06280 D55 2.10182 -0.00007 0.00000 0.00332 0.00326 2.10508 D56 -2.04861 -0.00104 0.00000 -0.01498 -0.01503 -2.06364 D57 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00042 D58 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D59 -2.21651 0.00414 0.00000 0.08144 0.08111 -2.13540 D60 2.09934 0.00242 0.00000 0.03958 0.03948 2.13882 D61 2.21570 -0.00414 0.00000 -0.08138 -0.08105 2.13465 D62 -0.00047 0.00000 0.00000 0.00006 0.00006 -0.00041 D63 -1.96780 -0.00172 0.00000 -0.04181 -0.04158 -2.00938 D64 -2.10023 -0.00242 0.00000 -0.03950 -0.03940 -2.13963 D65 1.96679 0.00172 0.00000 0.04194 0.04171 2.00850 D66 -0.00054 0.00000 0.00000 0.00007 0.00007 -0.00047 D67 -1.81308 -0.00127 0.00000 -0.02798 -0.02807 -1.84115 D68 0.26214 -0.00079 0.00000 -0.01403 -0.01379 0.24836 D69 2.35340 -0.00052 0.00000 -0.02462 -0.02539 2.32801 D70 1.64016 0.00371 0.00000 0.04563 0.04578 1.68595 D71 -2.42894 -0.00410 0.00000 -0.02406 -0.02447 -2.45340 D72 -0.43014 -0.00014 0.00000 0.01651 0.01636 -0.41378 D73 -1.64059 -0.00370 0.00000 -0.04556 -0.04572 -1.68631 D74 2.42847 0.00411 0.00000 0.02417 0.02458 2.45305 D75 0.42977 0.00014 0.00000 -0.01646 -0.01631 0.41346 D76 1.81377 0.00128 0.00000 0.02795 0.02805 1.84182 D77 -0.26125 0.00079 0.00000 0.01391 0.01366 -0.24759 D78 -2.35257 0.00052 0.00000 0.02455 0.02532 -2.32725 D79 0.00003 0.00000 0.00000 -0.00012 -0.00012 -0.00009 D80 -3.14078 0.00010 0.00000 0.00437 0.00422 -3.13656 D81 3.14112 -0.00011 0.00000 -0.00462 -0.00447 3.13665 D82 0.00031 0.00000 0.00000 -0.00013 -0.00013 0.00018 Item Value Threshold Converged? Maximum Force 0.013610 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.169814 0.001800 NO RMS Displacement 0.030989 0.001200 NO Predicted change in Energy=-4.185326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726609 -1.290726 -0.108618 2 6 0 -0.726374 1.290640 -0.109364 3 1 0 -0.708913 2.382730 -0.147281 4 1 0 -0.709484 -2.382845 -0.145928 5 6 0 -2.041776 0.777045 0.548652 6 1 0 -2.123705 1.169869 1.569578 7 1 0 -2.900196 1.169461 -0.004765 8 6 0 -2.041776 -0.776462 0.549350 9 1 0 -2.123281 -1.168342 1.570671 10 1 0 -2.900425 -1.169387 -0.003350 11 6 0 0.433877 0.776084 0.769923 12 6 0 2.343711 0.000088 -0.289287 13 6 0 0.433928 -0.775915 0.770144 14 1 0 0.348500 1.191150 1.780326 15 1 0 2.197683 0.000193 -1.374487 16 1 0 3.402837 0.000025 -0.018421 17 1 0 0.348994 -1.190688 1.780703 18 8 0 1.735915 1.148656 0.288918 19 8 0 1.735780 -1.148566 0.288632 20 6 0 -0.620267 -0.668205 -1.485231 21 1 0 -0.556195 -1.290924 -2.372218 22 6 0 -0.620079 0.667288 -1.485614 23 1 0 -0.555994 1.289486 -2.372968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581366 0.000000 3 H 3.673702 1.092888 0.000000 4 H 1.092890 3.673706 4.765575 0.000000 5 C 2.537192 1.557899 2.199790 3.498906 0.000000 6 H 3.289795 2.187686 2.533826 4.191033 1.096956 7 H 3.284477 2.179708 2.508795 4.175886 1.094142 8 C 1.557901 2.537143 3.498902 2.199745 1.553506 9 H 2.187621 3.289447 4.190694 2.533880 2.199022 10 H 2.179743 3.284733 4.176240 2.508591 2.197858 11 C 2.527897 1.544051 2.174521 3.482081 2.485521 12 C 3.335522 3.335164 3.875004 3.875683 4.531920 13 C 1.544053 2.527941 3.482068 2.174581 2.930845 14 H 3.299042 2.176277 2.500731 4.195620 2.720647 15 H 3.438078 3.437426 3.953583 3.954725 4.719638 16 H 4.327412 4.327163 4.753985 4.754526 5.528937 17 H 2.176342 3.299358 4.195904 2.500704 3.332521 18 O 3.488932 2.498331 2.773156 4.317472 3.804800 19 O 2.498274 3.488599 4.317012 2.773374 4.248001 20 C 1.514564 2.396110 3.332593 2.177540 2.871606 21 H 2.270006 3.437141 4.297604 2.484382 3.874910 22 C 2.396098 1.514573 2.177560 3.332576 2.484253 23 H 3.437133 2.270007 2.484401 4.297590 3.317531 6 7 8 9 10 6 H 0.000000 7 H 1.755419 0.000000 8 C 2.199041 2.197850 0.000000 9 H 2.338212 2.924196 1.096955 0.000000 10 H 2.923956 2.338849 1.094142 1.755419 0.000000 11 C 2.708457 3.445421 2.930513 3.310747 3.937052 12 C 4.978109 5.380236 4.531979 4.977819 5.380557 13 C 3.311595 3.937176 2.485530 2.708165 3.445435 14 H 2.481263 3.706892 3.331699 3.423574 4.394218 15 H 5.358177 5.406635 4.719889 5.358187 5.407277 16 H 5.867959 6.410616 5.528933 5.867561 6.410840 17 H 3.425061 4.394933 2.720954 2.481280 3.707023 18 O 4.066597 4.645450 4.247923 4.680253 5.191762 19 O 4.680981 5.191493 3.804781 4.066493 4.645436 20 C 3.869200 3.281292 2.484337 3.442053 2.765191 21 H 4.904116 4.141578 3.317708 4.244663 3.334925 22 C 3.442046 2.764783 2.871710 3.869113 3.281839 23 H 4.244490 3.334378 3.875001 4.904039 4.142162 11 12 13 14 15 11 C 0.000000 12 C 2.317663 0.000000 13 C 1.552000 2.317724 0.000000 14 H 1.095666 3.111719 2.212942 0.000000 15 H 2.882970 1.094981 2.883162 3.845869 0.000000 16 H 3.168356 1.093214 3.168334 3.739418 1.814197 17 H 2.212934 3.111544 1.095664 2.381839 3.845917 18 O 1.437178 1.422303 2.372915 2.037406 2.073431 19 O 2.372945 1.422314 1.437199 3.102252 2.073395 20 C 2.878005 3.265281 2.491916 3.880667 2.898252 21 H 3.889192 3.796678 3.334669 4.921665 3.200983 22 C 2.492008 3.265027 2.877884 3.446584 2.897783 23 H 3.334844 3.796387 3.889085 4.251780 3.200309 16 17 18 19 20 16 H 0.000000 17 H 3.739065 0.000000 18 O 2.047545 3.101855 0.000000 19 O 2.047590 2.037456 2.297222 0.000000 20 C 4.333985 3.446561 3.464128 2.988025 0.000000 21 H 4.783392 4.251608 4.276326 3.514760 1.085647 22 C 4.333791 3.880723 2.988543 3.463429 1.335494 23 H 4.783194 4.921712 3.515440 4.275562 2.150526 21 22 23 21 H 0.000000 22 C 2.150522 0.000000 23 H 2.580410 1.085649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728599 1.290721 0.101531 2 6 0 -0.728318 -1.290645 0.102383 3 1 0 -0.711102 -2.382733 0.140466 4 1 0 -0.711758 2.382842 0.138916 5 6 0 -2.039082 -0.777102 -0.564865 6 1 0 -2.113841 -1.169969 -1.586324 7 1 0 -2.901355 -1.169513 -0.017466 8 6 0 -2.039108 0.776404 -0.565625 9 1 0 -2.113455 1.168242 -1.587509 10 1 0 -2.901621 1.169335 -0.018978 11 6 0 0.438061 -0.776101 -0.768765 12 6 0 2.340403 -0.000024 0.303784 13 6 0 0.438083 0.775899 -0.769049 14 1 0 0.359782 -1.191210 -1.779725 15 1 0 2.186768 -0.000088 1.387933 16 1 0 3.401404 0.000049 0.040353 17 1 0 0.360231 1.190629 -1.780195 18 8 0 1.736701 -1.148627 -0.278624 19 8 0 1.736518 1.148594 -0.278432 20 6 0 -0.631903 0.668259 1.478882 21 1 0 -0.574066 1.291014 2.366271 22 6 0 -0.631691 -0.667235 1.479320 23 1 0 -0.573819 -1.289396 2.367126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396177 1.1591350 1.0568520 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1837252076 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= 225 RedAO= T EigKep= 8.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000022 0.003550 -0.000007 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602013573 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.001812978 -0.000951836 -0.002072421 2 6 -0.001811869 0.000946688 -0.002075330 3 1 0.000164524 0.000238691 0.000200357 4 1 0.000171118 -0.000237000 0.000202431 5 6 -0.000343877 0.001075208 0.000631398 6 1 0.000557652 -0.000235818 -0.000039819 7 1 0.000672406 -0.000186901 -0.000171196 8 6 -0.000345077 -0.001074151 0.000634015 9 1 0.000553151 0.000233933 -0.000039489 10 1 0.000672608 0.000186630 -0.000172236 11 6 0.007002447 0.001242126 -0.000791171 12 6 -0.007365532 -0.000002027 0.008358014 13 6 0.006999722 -0.001240697 -0.000805205 14 1 -0.001452600 -0.000299982 0.000446660 15 1 0.002131700 0.000001915 -0.002396054 16 1 0.002042064 -0.000000531 -0.002137047 17 1 -0.001456229 0.000297715 0.000448796 18 8 -0.003517765 -0.005315309 -0.000997012 19 8 -0.003519915 0.005317537 -0.000985469 20 6 0.000211468 -0.004047169 0.001801212 21 1 0.000118920 0.001096246 -0.000920488 22 6 0.000201928 0.004052368 0.001799343 23 1 0.000126136 -0.001097637 -0.000919293 ------------------------------------------------------------------- Cartesian Forces: Max 0.008358014 RMS 0.002405968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005511256 RMS 0.000964726 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-03 DEPred=-4.19D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3838D-01 Trust test= 1.08D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00627 0.01164 0.01315 0.01607 Eigenvalues --- 0.01856 0.01961 0.02896 0.03149 0.03705 Eigenvalues --- 0.04216 0.04503 0.04521 0.04882 0.04909 Eigenvalues --- 0.04936 0.05000 0.05455 0.06583 0.07018 Eigenvalues --- 0.07403 0.07569 0.07730 0.07737 0.08347 Eigenvalues --- 0.08355 0.08773 0.09331 0.09721 0.10087 Eigenvalues --- 0.11659 0.12076 0.12401 0.15455 0.15999 Eigenvalues --- 0.16874 0.18484 0.20569 0.23400 0.24951 Eigenvalues --- 0.25490 0.25711 0.27281 0.27968 0.28011 Eigenvalues --- 0.30026 0.31856 0.32808 0.32876 0.32910 Eigenvalues --- 0.33135 0.33209 0.33366 0.33392 0.33844 Eigenvalues --- 0.34318 0.34819 0.35791 0.36231 0.36235 Eigenvalues --- 0.39026 0.39059 0.51877 RFO step: Lambda=-5.75790087D-04 EMin= 3.65907746D-03 Quartic linear search produced a step of 0.18842. Iteration 1 RMS(Cart)= 0.00784705 RMS(Int)= 0.00009256 Iteration 2 RMS(Cart)= 0.00005921 RMS(Int)= 0.00007221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06526 0.00023 -0.00540 0.00416 -0.00124 2.06403 R2 2.94401 -0.00038 0.00065 -0.00235 -0.00170 2.94230 R3 2.91784 0.00093 0.00144 0.00342 0.00488 2.92272 R4 2.86211 -0.00088 -0.00045 -0.00328 -0.00375 2.85836 R5 2.06526 0.00023 -0.00539 0.00416 -0.00123 2.06403 R6 2.94400 -0.00038 0.00064 -0.00235 -0.00170 2.94230 R7 2.91783 0.00094 0.00144 0.00343 0.00490 2.92273 R8 2.86213 -0.00088 -0.00045 -0.00329 -0.00377 2.85836 R9 2.07295 -0.00016 -0.00202 0.00067 -0.00135 2.07159 R10 2.06763 -0.00051 -0.00362 0.00041 -0.00321 2.06442 R11 2.93570 0.00122 0.00253 0.00274 0.00528 2.94098 R12 2.07295 -0.00016 -0.00202 0.00067 -0.00135 2.07160 R13 2.06763 -0.00051 -0.00362 0.00041 -0.00321 2.06441 R14 2.93285 -0.00039 -0.00342 0.00362 0.00019 2.93305 R15 2.07051 0.00041 -0.00407 0.00399 -0.00009 2.07042 R16 2.71587 -0.00551 -0.00286 -0.01473 -0.01761 2.69826 R17 2.06921 0.00209 -0.00144 0.00823 0.00679 2.07601 R18 2.06588 0.00145 -0.00178 0.00616 0.00438 2.07026 R19 2.68776 -0.00398 -0.00619 -0.00913 -0.01526 2.67250 R20 2.68778 -0.00398 -0.00619 -0.00913 -0.01526 2.67252 R21 2.07051 0.00041 -0.00406 0.00399 -0.00007 2.07043 R22 2.71591 -0.00551 -0.00286 -0.01476 -0.01763 2.69828 R23 2.05158 0.00013 0.00272 -0.00124 0.00148 2.05305 R24 2.52372 0.00271 -0.00205 0.00663 0.00451 2.52823 R25 2.05158 0.00013 0.00271 -0.00124 0.00148 2.05306 A1 1.93640 0.00027 -0.00188 0.00363 0.00173 1.93813 A2 1.91860 0.00024 -0.00262 0.00180 -0.00084 1.91776 A3 1.95908 0.00009 0.00073 0.00439 0.00509 1.96417 A4 1.85884 -0.00089 0.00113 -0.00907 -0.00796 1.85088 A5 1.88333 0.00039 0.00280 0.00176 0.00453 1.88786 A6 1.90443 -0.00016 0.00002 -0.00332 -0.00328 1.90115 A7 1.93647 0.00027 -0.00189 0.00360 0.00168 1.93815 A8 1.91852 0.00024 -0.00262 0.00184 -0.00079 1.91773 A9 1.95910 0.00009 0.00073 0.00438 0.00507 1.96417 A10 1.85884 -0.00089 0.00113 -0.00907 -0.00796 1.85088 A11 1.88323 0.00039 0.00281 0.00178 0.00456 1.88778 A12 1.90452 -0.00016 0.00001 -0.00334 -0.00329 1.90123 A13 1.91570 -0.00021 -0.00192 -0.00224 -0.00416 1.91153 A14 1.90770 -0.00026 0.00023 -0.00362 -0.00338 1.90431 A15 1.90695 0.00021 -0.00187 0.00361 0.00173 1.90868 A16 1.85846 0.00031 0.00090 0.00481 0.00570 1.86416 A17 1.93659 -0.00002 0.00032 -0.00171 -0.00140 1.93519 A18 1.93786 -0.00003 0.00241 -0.00099 0.00141 1.93927 A19 1.90701 0.00021 -0.00187 0.00358 0.00170 1.90870 A20 1.91561 -0.00021 -0.00192 -0.00221 -0.00413 1.91148 A21 1.90774 -0.00026 0.00024 -0.00363 -0.00338 1.90436 A22 1.93656 -0.00002 0.00033 -0.00170 -0.00138 1.93518 A23 1.93788 -0.00003 0.00241 -0.00098 0.00142 1.93929 A24 1.85846 0.00030 0.00089 0.00480 0.00568 1.86414 A25 1.91066 0.00034 -0.00091 0.00276 0.00183 1.91249 A26 1.91809 -0.00052 -0.00801 -0.00230 -0.01061 1.90748 A27 1.98645 -0.00008 0.00642 -0.00728 -0.00085 1.98560 A28 1.95918 -0.00008 -0.00562 0.00044 -0.00549 1.95369 A29 1.83305 -0.00049 0.00049 -0.00201 -0.00158 1.83147 A30 1.85566 0.00084 0.00864 0.00842 0.01723 1.87290 A31 1.95493 -0.00247 -0.01318 -0.02004 -0.03319 1.92174 A32 1.92392 0.00046 0.00156 0.00430 0.00576 1.92968 A33 1.92386 0.00047 0.00156 0.00432 0.00579 1.92964 A34 1.88949 0.00064 0.00322 0.00604 0.00906 1.89856 A35 1.88954 0.00064 0.00321 0.00605 0.00905 1.89859 A36 1.88003 0.00037 0.00474 0.00009 0.00474 1.88477 A37 1.91061 0.00035 -0.00090 0.00279 0.00188 1.91248 A38 1.91818 -0.00052 -0.00802 -0.00232 -0.01064 1.90754 A39 1.98636 -0.00008 0.00643 -0.00729 -0.00085 1.98551 A40 1.95917 -0.00008 -0.00563 0.00045 -0.00549 1.95368 A41 1.83306 -0.00050 0.00049 -0.00202 -0.00159 1.83148 A42 1.85571 0.00084 0.00864 0.00842 0.01723 1.87294 A43 1.89006 0.00035 -0.00199 0.00260 0.00067 1.89073 A44 1.89010 0.00035 -0.00199 0.00259 0.00066 1.89076 A45 2.10712 0.00145 0.00564 0.00587 0.01150 2.11862 A46 1.99467 0.00003 -0.00096 0.00331 0.00236 1.99703 A47 2.18138 -0.00148 -0.00468 -0.00917 -0.01385 2.16753 A48 1.99467 0.00003 -0.00096 0.00330 0.00235 1.99702 A49 2.10711 0.00145 0.00564 0.00587 0.01151 2.11862 A50 2.18139 -0.00148 -0.00469 -0.00916 -0.01385 2.16754 D1 -3.11598 -0.00013 -0.00214 -0.00152 -0.00364 -3.11962 D2 1.04006 -0.00010 -0.00008 -0.00032 -0.00039 1.03967 D3 -0.99217 -0.00020 -0.00019 -0.00277 -0.00295 -0.99513 D4 1.07966 -0.00002 0.00140 -0.00020 0.00125 1.08091 D5 -1.04749 0.00000 0.00347 0.00101 0.00449 -1.04299 D6 -3.07972 -0.00010 0.00335 -0.00144 0.00193 -3.07779 D7 -0.96314 0.00042 -0.00055 0.00745 0.00691 -0.95623 D8 -3.09029 0.00045 0.00152 0.00866 0.01015 -3.08013 D9 1.16067 0.00035 0.00140 0.00621 0.00760 1.16826 D10 3.10247 0.00000 0.00100 0.00058 0.00155 3.10402 D11 -1.02135 -0.00022 -0.01268 0.00148 -0.01108 -1.03243 D12 1.05753 0.00044 -0.00294 0.00578 0.00281 1.06035 D13 -1.08165 -0.00007 -0.00205 0.00056 -0.00153 -1.08318 D14 1.07772 -0.00029 -0.01574 0.00145 -0.01417 1.06355 D15 -3.12659 0.00037 -0.00599 0.00576 -0.00027 -3.12686 D16 0.94707 -0.00016 0.00182 -0.00387 -0.00207 0.94500 D17 3.10644 -0.00038 -0.01187 -0.00298 -0.01471 3.09173 D18 -1.09787 0.00028 -0.00212 0.00132 -0.00081 -1.09868 D19 0.01879 0.00011 0.00179 -0.00209 -0.00028 0.01851 D20 -3.12742 0.00010 0.00100 0.00051 0.00154 -3.12588 D21 -2.12020 -0.00056 0.00177 -0.01071 -0.00895 -2.12915 D22 1.01678 -0.00057 0.00099 -0.00811 -0.00713 1.00965 D23 2.14996 0.00036 -0.00105 0.00078 -0.00027 2.14970 D24 -0.99625 0.00035 -0.00183 0.00338 0.00156 -0.99469 D25 -1.03954 0.00010 0.00005 0.00013 0.00018 -1.03936 D26 0.99271 0.00020 0.00017 0.00257 0.00274 0.99546 D27 3.11644 0.00012 0.00212 0.00135 0.00344 3.11988 D28 1.04795 0.00000 -0.00349 -0.00116 -0.00467 1.04327 D29 3.08020 0.00010 -0.00337 0.00128 -0.00211 3.07809 D30 -1.07925 0.00002 -0.00143 0.00006 -0.00141 -1.08067 D31 3.09081 -0.00045 -0.00155 -0.00882 -0.01034 3.08047 D32 -1.16012 -0.00035 -0.00142 -0.00638 -0.00778 -1.16790 D33 0.96361 -0.00042 0.00052 -0.00760 -0.00708 0.95653 D34 -3.10201 0.00000 -0.00101 -0.00077 -0.00175 -3.10375 D35 1.02183 0.00022 0.01266 -0.00165 0.01089 1.03272 D36 -1.05700 -0.00044 0.00292 -0.00597 -0.00303 -1.06002 D37 1.08208 0.00007 0.00206 -0.00074 0.00136 1.08344 D38 -1.07727 0.00029 0.01573 -0.00161 0.01400 -1.06327 D39 3.12709 -0.00037 0.00599 -0.00594 0.00008 3.12717 D40 -0.94657 0.00016 -0.00183 0.00369 0.00188 -0.94469 D41 -3.10592 0.00038 0.01185 0.00281 0.01452 -3.09140 D42 1.09844 -0.00028 0.00210 -0.00152 0.00060 1.09904 D43 3.12740 -0.00010 -0.00096 -0.00054 -0.00153 3.12587 D44 -0.01908 -0.00011 -0.00175 0.00226 0.00049 -0.01859 D45 -1.01678 0.00057 -0.00095 0.00804 0.00709 -1.00968 D46 2.11993 0.00056 -0.00173 0.01083 0.00911 2.12905 D47 0.99624 -0.00035 0.00187 -0.00345 -0.00158 0.99466 D48 -2.15024 -0.00036 0.00109 -0.00065 0.00044 -2.14980 D49 -0.00032 0.00000 0.00001 0.00011 0.00012 -0.00020 D50 2.11414 -0.00014 -0.00343 -0.00137 -0.00480 2.10935 D51 -2.10583 0.00021 -0.00060 0.00291 0.00232 -2.10350 D52 -2.11488 0.00014 0.00346 0.00162 0.00507 -2.10981 D53 -0.00042 0.00000 0.00001 0.00014 0.00015 -0.00027 D54 2.06280 0.00034 0.00284 0.00442 0.00727 2.07007 D55 2.10508 -0.00021 0.00061 -0.00266 -0.00206 2.10302 D56 -2.06364 -0.00034 -0.00283 -0.00414 -0.00698 -2.07062 D57 -0.00042 0.00000 0.00000 0.00014 0.00014 -0.00029 D58 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00021 D59 -2.13540 0.00048 0.01528 0.00080 0.01601 -2.11938 D60 2.13882 -0.00020 0.00744 -0.00823 -0.00081 2.13802 D61 2.13465 -0.00047 -0.01527 -0.00054 -0.01574 2.11890 D62 -0.00041 0.00000 0.00001 0.00013 0.00014 -0.00027 D63 -2.00938 -0.00067 -0.00783 -0.00890 -0.01668 -2.02606 D64 -2.13963 0.00020 -0.00742 0.00849 0.00108 -2.13855 D65 2.00850 0.00068 0.00786 0.00916 0.01696 2.02546 D66 -0.00047 0.00000 0.00001 0.00013 0.00014 -0.00032 D67 -1.84115 -0.00019 -0.00529 0.00043 -0.00487 -1.84602 D68 0.24836 -0.00014 -0.00260 -0.00159 -0.00414 0.24422 D69 2.32801 -0.00007 -0.00478 0.00190 -0.00303 2.32498 D70 1.68595 0.00114 0.00863 0.01018 0.01888 1.70482 D71 -2.45340 -0.00122 -0.00461 -0.00798 -0.01272 -2.46612 D72 -0.41378 0.00007 0.00308 0.00236 0.00543 -0.40836 D73 -1.68631 -0.00113 -0.00861 -0.01008 -0.01876 -1.70507 D74 2.45305 0.00122 0.00463 0.00807 0.01283 2.46588 D75 0.41346 -0.00007 -0.00307 -0.00227 -0.00533 0.40813 D76 1.84182 0.00019 0.00528 -0.00061 0.00468 1.84650 D77 -0.24759 0.00014 0.00257 0.00138 0.00390 -0.24369 D78 -2.32725 0.00007 0.00477 -0.00212 0.00280 -2.32446 D79 -0.00009 0.00000 -0.00002 0.00008 0.00006 -0.00003 D80 -3.13656 0.00000 0.00080 -0.00290 -0.00211 -3.13867 D81 3.13665 0.00000 -0.00084 0.00286 0.00202 3.13867 D82 0.00018 0.00000 -0.00002 -0.00012 -0.00015 0.00004 Item Value Threshold Converged? Maximum Force 0.005511 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.034358 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-4.142670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727849 -1.294325 -0.112967 2 6 0 -0.727681 1.294273 -0.113705 3 1 0 -0.708944 2.385797 -0.148470 4 1 0 -0.709305 -2.385870 -0.147120 5 6 0 -2.037099 0.778408 0.552288 6 1 0 -2.107120 1.169482 1.574002 7 1 0 -2.896197 1.171700 0.003926 8 6 0 -2.037118 -0.777890 0.552885 9 1 0 -2.106874 -1.168168 1.574925 10 1 0 -2.896376 -1.171601 0.005076 11 6 0 0.433001 0.776194 0.767497 12 6 0 2.332633 0.000019 -0.280314 13 6 0 0.433009 -0.775909 0.767793 14 1 0 0.330526 1.185721 1.778521 15 1 0 2.207167 -0.000002 -1.371701 16 1 0 3.397676 -0.000019 -0.023644 17 1 0 0.330812 -1.185042 1.779010 18 8 0 1.727104 1.144113 0.289262 19 8 0 1.726967 -1.144009 0.289276 20 6 0 -0.618845 -0.669364 -1.486078 21 1 0 -0.550390 -1.280141 -2.381955 22 6 0 -0.618734 0.668515 -1.486459 23 1 0 -0.550211 1.278774 -2.382684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588598 0.000000 3 H 3.680342 1.092238 0.000000 4 H 1.092236 3.680341 4.771667 0.000000 5 C 2.540260 1.556997 2.199717 3.502123 0.000000 6 H 3.289164 2.183295 2.530064 4.190069 1.096240 7 H 3.285830 2.175161 2.506258 4.178711 1.092441 8 C 1.557000 2.540242 3.502122 2.199703 1.556298 9 H 2.183255 3.288961 4.189865 2.530106 2.199958 10 H 2.175201 3.286013 4.178936 2.506171 2.200075 11 C 2.531766 1.546643 2.175742 3.484255 2.479459 12 C 3.327143 3.326916 3.867881 3.868280 4.515936 13 C 1.546638 2.531776 3.484247 2.175758 2.926393 14 H 3.293709 2.170738 2.496793 4.188748 2.697259 15 H 3.445868 3.445437 3.961317 3.962041 4.724558 16 H 4.324716 4.324566 4.751002 4.751297 5.520365 17 H 2.170780 3.293901 4.188933 2.496760 3.311645 18 O 3.483470 2.492167 2.769064 4.311298 3.791062 19 O 2.492091 3.483232 4.311010 2.769130 4.234744 20 C 1.512578 2.398150 3.336364 2.178849 2.874444 21 H 2.275961 3.435695 4.295660 2.498475 3.880426 22 C 2.398151 1.512579 2.178854 3.336361 2.486026 23 H 3.435696 2.275962 2.498481 4.295658 3.327952 6 7 8 9 10 6 H 0.000000 7 H 1.757210 0.000000 8 C 2.199963 2.200063 0.000000 9 H 2.337651 2.926782 1.096242 0.000000 10 H 2.926623 2.343301 1.092441 1.757200 0.000000 11 C 2.693945 3.438463 2.926213 3.299007 3.931913 12 C 4.951518 5.366031 4.515981 4.951342 5.366253 13 C 3.299511 3.931957 2.479459 2.693758 3.438475 14 H 2.446264 3.682544 3.311146 3.394579 4.372067 15 H 5.353310 5.413831 4.724732 5.353332 5.414269 16 H 5.850041 6.402072 5.520367 5.849792 6.402227 17 H 3.395486 4.372499 2.697452 2.446272 3.682630 18 O 4.043819 4.632180 4.234732 4.658214 5.178789 19 O 4.658646 5.178569 3.791024 4.043737 4.632152 20 C 3.867869 3.285721 2.486091 3.439880 2.768199 21 H 4.906491 4.148104 3.328048 4.253478 3.348633 22 C 3.439866 2.767902 2.874513 3.867821 3.286085 23 H 4.253384 3.348287 3.880506 4.906464 4.148520 11 12 13 14 15 11 C 0.000000 12 C 2.304117 0.000000 13 C 1.552102 2.304162 0.000000 14 H 1.095620 3.106947 2.209087 0.000000 15 H 2.885535 1.098575 2.885672 3.853780 0.000000 16 H 3.165076 1.095534 3.165064 3.749825 1.798490 17 H 2.209083 3.106843 1.095625 2.370764 3.853830 18 O 1.427857 1.414225 2.364351 2.042071 2.073224 19 O 2.364365 1.414236 1.427867 3.097666 2.073207 20 C 2.876564 3.257785 2.489515 3.873017 2.906454 21 H 3.887752 3.790451 3.337999 4.915898 3.203668 22 C 2.489591 3.257644 2.876487 3.439287 2.906167 23 H 3.338103 3.790246 3.887666 4.254408 3.203200 16 17 18 19 20 16 H 0.000000 17 H 3.749600 0.000000 18 O 2.048843 3.097409 0.000000 19 O 2.048878 2.042117 2.288121 0.000000 20 C 4.326566 3.439270 3.456010 2.979934 0.000000 21 H 4.773632 4.254314 4.266073 3.512885 1.086429 22 C 4.326467 3.873062 2.980325 3.455546 1.337880 23 H 4.773488 4.915922 3.513345 4.265535 2.145660 21 22 23 21 H 0.000000 22 C 2.145657 0.000000 23 H 2.558915 1.086430 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728109 1.294322 0.106464 2 6 0 -0.727917 -1.294276 0.107031 3 1 0 -0.709399 -2.385802 0.141846 4 1 0 -0.709802 2.385865 0.140811 5 6 0 -2.032914 -0.778380 -0.567562 6 1 0 -2.096180 -1.169387 -1.589742 7 1 0 -2.895611 -1.171718 -0.024913 8 6 0 -2.032945 0.777918 -0.568057 9 1 0 -2.095953 1.168263 -1.590508 10 1 0 -2.895807 1.171583 -0.025908 11 6 0 0.438554 -0.776126 -0.766451 12 6 0 2.331215 -0.000001 0.293936 13 6 0 0.438547 0.775976 -0.766644 14 1 0 0.342764 -1.185587 -1.778157 15 1 0 2.198543 -0.000054 1.384470 16 1 0 3.397930 0.000064 0.044307 17 1 0 0.343027 1.185176 -1.778487 18 8 0 1.729474 -1.144063 -0.279703 19 8 0 1.729312 1.144058 -0.279567 20 6 0 -0.628170 0.669271 1.480223 21 1 0 -0.565640 1.279989 2.376573 22 6 0 -0.628048 -0.668609 1.480516 23 1 0 -0.565439 -1.278926 2.377134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0389894 1.1648111 1.0620101 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2326858461 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000385 0.000005 Ang= -0.04 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=329173426. 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) = -500.602446011 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000667692 0.000852150 -0.000991708 2 6 -0.000665647 -0.000850115 -0.000992183 3 1 0.000091513 0.000616299 0.000004175 4 1 0.000093940 -0.000616828 0.000004748 5 6 0.000253484 -0.000315880 -0.000019860 6 1 -0.000032548 -0.000036484 0.000234619 7 1 -0.000581355 -0.000079249 -0.000211805 8 6 0.000254405 0.000314540 -0.000018004 9 1 -0.000034249 0.000037122 0.000234064 10 1 -0.000580214 0.000079620 -0.000214031 11 6 0.001516938 0.000855382 -0.000423088 12 6 0.000615983 -0.000001554 0.000558609 13 6 0.001519182 -0.000856141 -0.000427910 14 1 0.000077018 0.000268949 0.000657954 15 1 0.000073764 0.000000414 -0.000729397 16 1 0.000720711 -0.000000720 0.000133886 17 1 0.000076111 -0.000269218 0.000655865 18 8 -0.001240773 -0.000997821 0.000252680 19 8 -0.001237081 0.000999758 0.000259050 20 6 -0.000183097 -0.001212370 0.000346379 21 1 0.000053755 0.000430272 0.000169321 22 6 -0.000179318 0.001212241 0.000347111 23 1 0.000055169 -0.000430368 0.000169527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519182 RMS 0.000594677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059037 RMS 0.000288231 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.32D-04 DEPred=-4.14D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 8.4853D-01 2.8353D-01 Trust test= 1.04D+00 RLast= 9.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00627 0.01148 0.01278 0.01609 Eigenvalues --- 0.01833 0.01965 0.02915 0.03161 0.03712 Eigenvalues --- 0.04260 0.04481 0.04545 0.04888 0.04898 Eigenvalues --- 0.04941 0.04994 0.05476 0.06533 0.06963 Eigenvalues --- 0.07369 0.07569 0.07741 0.07819 0.08328 Eigenvalues --- 0.08385 0.08739 0.09196 0.09850 0.10140 Eigenvalues --- 0.11744 0.12150 0.12378 0.14920 0.16000 Eigenvalues --- 0.16851 0.18519 0.20639 0.23305 0.24960 Eigenvalues --- 0.25497 0.25602 0.27287 0.27560 0.27985 Eigenvalues --- 0.30004 0.32749 0.32808 0.32910 0.33132 Eigenvalues --- 0.33209 0.33238 0.33366 0.33392 0.33844 Eigenvalues --- 0.34293 0.35638 0.35784 0.36235 0.36444 Eigenvalues --- 0.38039 0.39035 0.51610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.78405502D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06024 -0.06024 Iteration 1 RMS(Cart)= 0.00624030 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00062 -0.00007 0.00159 0.00151 2.06554 R2 2.94230 0.00035 -0.00010 0.00123 0.00113 2.94343 R3 2.92272 0.00106 0.00029 0.00417 0.00446 2.92718 R4 2.85836 -0.00063 -0.00023 -0.00220 -0.00243 2.85593 R5 2.06403 0.00062 -0.00007 0.00159 0.00151 2.06554 R6 2.94230 0.00035 -0.00010 0.00124 0.00114 2.94344 R7 2.92273 0.00106 0.00030 0.00416 0.00445 2.92718 R8 2.85836 -0.00063 -0.00023 -0.00220 -0.00243 2.85593 R9 2.07159 0.00021 -0.00008 0.00050 0.00042 2.07201 R10 2.06442 0.00053 -0.00019 0.00140 0.00121 2.06562 R11 2.94098 -0.00030 0.00032 -0.00128 -0.00096 2.94002 R12 2.07160 0.00021 -0.00008 0.00050 0.00042 2.07202 R13 2.06441 0.00053 -0.00019 0.00140 0.00121 2.06562 R14 2.93305 0.00045 0.00001 0.00171 0.00172 2.93476 R15 2.07042 0.00070 -0.00001 0.00195 0.00194 2.07236 R16 2.69826 -0.00074 -0.00106 -0.00240 -0.00346 2.69480 R17 2.07601 0.00072 0.00041 0.00220 0.00261 2.07862 R18 2.07026 0.00073 0.00026 0.00219 0.00245 2.07271 R19 2.67250 0.00005 -0.00092 -0.00035 -0.00127 2.67123 R20 2.67252 0.00005 -0.00092 -0.00036 -0.00128 2.67124 R21 2.07043 0.00070 0.00000 0.00194 0.00194 2.07237 R22 2.69828 -0.00074 -0.00106 -0.00241 -0.00347 2.69481 R23 2.05305 -0.00038 0.00009 -0.00089 -0.00080 2.05225 R24 2.52823 0.00042 0.00027 0.00069 0.00096 2.52919 R25 2.05306 -0.00038 0.00009 -0.00089 -0.00080 2.05225 A1 1.93813 0.00008 0.00010 0.00023 0.00033 1.93846 A2 1.91776 -0.00014 -0.00005 -0.00127 -0.00132 1.91644 A3 1.96417 0.00001 0.00031 -0.00004 0.00026 1.96443 A4 1.85088 0.00008 -0.00048 0.00079 0.00031 1.85119 A5 1.88786 -0.00014 0.00027 -0.00008 0.00019 1.88805 A6 1.90115 0.00012 -0.00020 0.00045 0.00025 1.90140 A7 1.93815 0.00008 0.00010 0.00021 0.00032 1.93846 A8 1.91773 -0.00014 -0.00005 -0.00125 -0.00130 1.91642 A9 1.96417 0.00001 0.00031 -0.00004 0.00026 1.96443 A10 1.85088 0.00008 -0.00048 0.00078 0.00030 1.85118 A11 1.88778 -0.00014 0.00027 -0.00005 0.00023 1.88801 A12 1.90123 0.00012 -0.00020 0.00042 0.00022 1.90145 A13 1.91153 0.00001 -0.00025 0.00045 0.00020 1.91174 A14 1.90431 0.00020 -0.00020 0.00248 0.00227 1.90658 A15 1.90868 0.00005 0.00010 -0.00009 0.00001 1.90869 A16 1.86416 0.00003 0.00034 0.00052 0.00086 1.86502 A17 1.93519 -0.00003 -0.00008 -0.00103 -0.00112 1.93407 A18 1.93927 -0.00025 0.00009 -0.00222 -0.00214 1.93713 A19 1.90870 0.00005 0.00010 -0.00011 0.00000 1.90870 A20 1.91148 0.00001 -0.00025 0.00047 0.00022 1.91170 A21 1.90436 0.00020 -0.00020 0.00246 0.00226 1.90662 A22 1.93518 -0.00003 -0.00008 -0.00103 -0.00111 1.93407 A23 1.93929 -0.00025 0.00009 -0.00223 -0.00215 1.93714 A24 1.86414 0.00003 0.00034 0.00053 0.00087 1.86501 A25 1.91249 -0.00017 0.00011 -0.00101 -0.00090 1.91159 A26 1.90748 -0.00003 -0.00064 -0.00052 -0.00117 1.90631 A27 1.98560 0.00048 -0.00005 0.00359 0.00355 1.98915 A28 1.95369 0.00011 -0.00033 -0.00040 -0.00073 1.95297 A29 1.83147 -0.00025 -0.00010 -0.00075 -0.00085 1.83062 A30 1.87290 -0.00013 0.00104 -0.00088 0.00016 1.87306 A31 1.92174 -0.00011 -0.00200 -0.00188 -0.00388 1.91786 A32 1.92968 0.00013 0.00035 0.00003 0.00039 1.93006 A33 1.92964 0.00013 0.00035 0.00003 0.00039 1.93003 A34 1.89856 0.00034 0.00055 0.00186 0.00240 1.90096 A35 1.89859 0.00034 0.00055 0.00185 0.00239 1.90098 A36 1.88477 -0.00084 0.00029 -0.00181 -0.00156 1.88321 A37 1.91248 -0.00017 0.00011 -0.00099 -0.00088 1.91160 A38 1.90754 -0.00003 -0.00064 -0.00054 -0.00119 1.90635 A39 1.98551 0.00048 -0.00005 0.00362 0.00358 1.98908 A40 1.95368 0.00011 -0.00033 -0.00040 -0.00073 1.95295 A41 1.83148 -0.00025 -0.00010 -0.00074 -0.00085 1.83062 A42 1.87294 -0.00013 0.00104 -0.00090 0.00014 1.87309 A43 1.89073 0.00074 0.00004 0.00498 0.00499 1.89572 A44 1.89076 0.00074 0.00004 0.00497 0.00497 1.89573 A45 2.11862 0.00024 0.00069 0.00225 0.00295 2.12157 A46 1.99703 0.00006 0.00014 0.00002 0.00016 1.99719 A47 2.16753 -0.00030 -0.00083 -0.00227 -0.00310 2.16443 A48 1.99702 0.00006 0.00014 0.00002 0.00016 1.99719 A49 2.11862 0.00024 0.00069 0.00225 0.00295 2.12157 A50 2.16754 -0.00030 -0.00083 -0.00227 -0.00311 2.16443 D1 -3.11962 0.00005 -0.00022 -0.00018 -0.00040 -3.12002 D2 1.03967 0.00006 -0.00002 0.00085 0.00083 1.04050 D3 -0.99513 -0.00010 -0.00018 -0.00145 -0.00163 -0.99676 D4 1.08091 0.00013 0.00008 0.00074 0.00082 1.08173 D5 -1.04299 0.00013 0.00027 0.00178 0.00205 -1.04094 D6 -3.07779 -0.00003 0.00012 -0.00053 -0.00041 -3.07820 D7 -0.95623 0.00002 0.00042 -0.00014 0.00027 -0.95596 D8 -3.08013 0.00002 0.00061 0.00089 0.00150 -3.07863 D9 1.16826 -0.00013 0.00046 -0.00141 -0.00095 1.16731 D10 3.10402 -0.00005 0.00009 -0.00028 -0.00019 3.10383 D11 -1.03243 -0.00004 -0.00067 -0.00178 -0.00245 -1.03488 D12 1.06035 0.00009 0.00017 -0.00093 -0.00076 1.05959 D13 -1.08318 0.00002 -0.00009 -0.00023 -0.00033 -1.08351 D14 1.06355 0.00003 -0.00085 -0.00173 -0.00258 1.06097 D15 -3.12686 0.00016 -0.00002 -0.00089 -0.00089 -3.12775 D16 0.94500 -0.00004 -0.00012 0.00031 0.00018 0.94518 D17 3.09173 -0.00003 -0.00089 -0.00119 -0.00208 3.08966 D18 -1.09868 0.00009 -0.00005 -0.00034 -0.00039 -1.09906 D19 0.01851 0.00000 -0.00002 -0.00202 -0.00204 0.01647 D20 -3.12588 0.00000 0.00009 0.00039 0.00049 -3.12539 D21 -2.12915 -0.00001 -0.00054 -0.00223 -0.00277 -2.13192 D22 1.00965 0.00000 -0.00043 0.00019 -0.00024 1.00941 D23 2.14970 -0.00009 -0.00002 -0.00335 -0.00337 2.14633 D24 -0.99469 -0.00009 0.00009 -0.00094 -0.00084 -0.99553 D25 -1.03936 -0.00006 0.00001 -0.00098 -0.00097 -1.04033 D26 0.99546 0.00010 0.00017 0.00131 0.00148 0.99693 D27 3.11988 -0.00005 0.00021 0.00007 0.00028 3.12016 D28 1.04327 -0.00013 -0.00028 -0.00190 -0.00218 1.04109 D29 3.07809 0.00002 -0.00013 0.00040 0.00027 3.07836 D30 -1.08067 -0.00013 -0.00009 -0.00085 -0.00093 -1.08160 D31 3.08047 -0.00002 -0.00062 -0.00103 -0.00166 3.07881 D32 -1.16790 0.00013 -0.00047 0.00126 0.00079 -1.16711 D33 0.95653 -0.00002 -0.00043 0.00002 -0.00041 0.95612 D34 -3.10375 0.00005 -0.00011 0.00019 0.00009 -3.10367 D35 1.03272 0.00004 0.00066 0.00168 0.00233 1.03505 D36 -1.06002 -0.00009 -0.00018 0.00081 0.00063 -1.05940 D37 1.08344 -0.00002 0.00008 0.00016 0.00024 1.08368 D38 -1.06327 -0.00003 0.00084 0.00164 0.00248 -1.06079 D39 3.12717 -0.00016 0.00001 0.00078 0.00078 3.12795 D40 -0.94469 0.00004 0.00011 -0.00041 -0.00029 -0.94498 D41 -3.09140 0.00003 0.00087 0.00108 0.00195 -3.08945 D42 1.09904 -0.00009 0.00004 0.00022 0.00025 1.09929 D43 3.12587 0.00000 -0.00009 -0.00034 -0.00044 3.12543 D44 -0.01859 0.00000 0.00003 0.00208 0.00211 -0.01648 D45 -1.00968 0.00001 0.00043 -0.00013 0.00029 -1.00939 D46 2.12905 0.00001 0.00055 0.00229 0.00284 2.13189 D47 0.99466 0.00009 -0.00010 0.00098 0.00088 0.99555 D48 -2.14980 0.00009 0.00003 0.00341 0.00343 -2.14636 D49 -0.00020 0.00000 0.00001 0.00008 0.00008 -0.00011 D50 2.10935 0.00002 -0.00029 -0.00005 -0.00034 2.10900 D51 -2.10350 -0.00012 0.00014 -0.00150 -0.00136 -2.10486 D52 -2.10981 -0.00002 0.00031 0.00023 0.00054 -2.10927 D53 -0.00027 0.00000 0.00001 0.00010 0.00011 -0.00016 D54 2.07007 -0.00014 0.00044 -0.00134 -0.00090 2.06917 D55 2.10302 0.00012 -0.00012 0.00169 0.00156 2.10458 D56 -2.07062 0.00014 -0.00042 0.00156 0.00113 -2.06949 D57 -0.00029 0.00000 0.00001 0.00011 0.00012 -0.00017 D58 -0.00021 0.00000 0.00001 0.00006 0.00007 -0.00014 D59 -2.11938 0.00008 0.00096 0.00170 0.00267 -2.11672 D60 2.13802 0.00033 -0.00005 0.00340 0.00335 2.14137 D61 2.11890 -0.00008 -0.00095 -0.00155 -0.00250 2.11640 D62 -0.00027 0.00000 0.00001 0.00008 0.00009 -0.00018 D63 -2.02606 0.00025 -0.00100 0.00178 0.00078 -2.02528 D64 -2.13855 -0.00033 0.00007 -0.00323 -0.00317 -2.14172 D65 2.02546 -0.00024 0.00102 -0.00159 -0.00057 2.02489 D66 -0.00032 0.00000 0.00001 0.00010 0.00011 -0.00021 D67 -1.84602 0.00004 -0.00029 -0.00826 -0.00857 -1.85459 D68 0.24422 -0.00007 -0.00025 -0.00798 -0.00824 0.23597 D69 2.32498 -0.00013 -0.00018 -0.00924 -0.00944 2.31554 D70 1.70482 0.00005 0.00114 0.01312 0.01425 1.71908 D71 -2.46612 0.00021 -0.00077 0.01200 0.01124 -2.45489 D72 -0.40836 0.00034 0.00033 0.01421 0.01453 -0.39383 D73 -1.70507 -0.00004 -0.00113 -0.01305 -0.01417 -1.71924 D74 2.46588 -0.00021 0.00077 -0.01193 -0.01116 2.45472 D75 0.40813 -0.00034 -0.00032 -0.01414 -0.01445 0.39368 D76 1.84650 -0.00004 0.00028 0.00813 0.00842 1.85491 D77 -0.24369 0.00007 0.00024 0.00781 0.00806 -0.23562 D78 -2.32446 0.00013 0.00017 0.00909 0.00927 -2.31519 D79 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D80 -3.13867 -0.00001 -0.00013 -0.00252 -0.00264 -3.14131 D81 3.13867 0.00001 0.00012 0.00249 0.00260 3.14128 D82 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.048858 0.001800 NO RMS Displacement 0.006239 0.001200 NO Predicted change in Energy=-3.760046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731022 -1.294263 -0.115664 2 6 0 -0.730893 1.294232 -0.116395 3 1 0 -0.711815 2.386552 -0.151092 4 1 0 -0.712061 -2.386604 -0.149748 5 6 0 -2.038745 0.778134 0.553893 6 1 0 -2.105167 1.168099 1.576509 7 1 0 -2.901556 1.169506 0.008724 8 6 0 -2.038774 -0.777656 0.554421 9 1 0 -2.105051 -1.166923 1.577314 10 1 0 -2.901688 -1.169374 0.009664 11 6 0 0.434533 0.776683 0.762994 12 6 0 2.341952 -0.000020 -0.274868 13 6 0 0.434526 -0.776327 0.763334 14 1 0 0.332331 1.185883 1.775291 15 1 0 2.233021 -0.000141 -1.369416 16 1 0 3.405261 -0.000025 -0.005773 17 1 0 0.332500 -1.185067 1.775838 18 8 0 1.727404 1.142927 0.285609 19 8 0 1.727295 -1.142806 0.285834 20 6 0 -0.625801 -0.669604 -1.487793 21 1 0 -0.557283 -1.277348 -2.385212 22 6 0 -0.625706 0.668785 -1.488170 23 1 0 -0.557108 1.276014 -2.385931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588494 0.000000 3 H 3.681035 1.093038 0.000000 4 H 1.093037 3.681035 4.773156 0.000000 5 C 2.540330 1.557600 2.201080 3.502965 0.000000 6 H 3.288609 2.184139 2.531929 4.190062 1.096462 7 H 3.285856 2.177840 2.510321 4.179105 1.093080 8 C 1.557598 2.540327 3.502968 2.201075 1.555790 9 H 2.184112 3.288501 4.189950 2.531953 2.198871 10 H 2.177865 3.285969 4.179234 2.510283 2.198555 11 C 2.533648 1.548999 2.177463 3.486282 2.482102 12 C 3.338199 3.338050 3.877697 3.877942 4.525800 13 C 1.548998 2.533642 3.486270 2.177469 2.928700 14 H 3.295080 2.172708 2.498559 4.190369 2.698161 15 H 3.468746 3.468465 3.981542 3.981998 4.748981 16 H 4.335430 4.335332 4.761006 4.761179 5.527744 17 H 2.172736 3.295190 4.190480 2.498536 3.312116 18 O 3.484934 2.495541 2.772562 4.312553 3.793274 19 O 2.495488 3.484771 4.312369 2.772585 4.236145 20 C 1.511294 2.397588 3.336804 2.178507 2.874168 21 H 2.276251 3.433758 4.294105 2.500340 3.880473 22 C 2.397586 1.511296 2.178512 3.336799 2.485690 23 H 3.433756 2.276253 2.500346 4.294100 3.329519 6 7 8 9 10 6 H 0.000000 7 H 1.758462 0.000000 8 C 2.198871 2.198549 0.000000 9 H 2.335022 2.924687 1.096464 0.000000 10 H 2.924591 2.338880 1.093080 1.758455 0.000000 11 C 2.695383 3.442778 2.928604 3.300031 3.935100 12 C 4.956709 5.379832 4.525836 4.956619 5.379972 13 C 3.300316 3.935117 2.482108 2.695288 3.442793 14 H 2.445655 3.684976 3.311819 3.393482 4.373048 15 H 5.372443 5.443458 4.749096 5.372474 5.443731 16 H 5.850893 6.414355 5.527752 5.850756 6.414453 17 H 3.394016 4.373308 2.698293 2.445689 3.685049 18 O 4.044213 4.637310 4.236153 4.657426 5.181831 19 O 4.657670 5.181683 3.793250 4.044178 4.637290 20 C 3.867251 3.286480 2.485720 3.439534 2.769803 21 H 4.906260 4.148932 3.329556 4.255513 3.353106 22 C 3.439532 2.769640 2.874218 3.867231 3.286704 23 H 4.255475 3.352932 3.880536 4.906259 4.149199 11 12 13 14 15 11 C 0.000000 12 C 2.306224 0.000000 13 C 1.553010 2.306250 0.000000 14 H 1.096647 3.106137 2.210151 0.000000 15 H 2.895719 1.099956 2.895803 3.861147 0.000000 16 H 3.165360 1.096831 3.165349 3.744524 1.798240 17 H 2.210142 3.106063 1.096650 2.370950 3.861173 18 O 1.426024 1.413552 2.362899 2.041378 2.073972 19 O 2.362912 1.413559 1.426031 3.096320 2.073957 20 C 2.877863 3.275223 2.490634 3.874089 2.938547 21 H 3.887665 3.806663 3.338869 4.916167 3.232476 22 C 2.490680 3.275117 2.877796 3.440261 2.938347 23 H 3.338923 3.806494 3.887584 4.256171 3.232135 16 17 18 19 20 16 H 0.000000 17 H 3.744372 0.000000 18 O 2.050962 3.096142 0.000000 19 O 2.050987 2.041409 2.285732 0.000000 20 C 4.346743 3.440252 3.459450 2.984415 0.000000 21 H 4.795314 4.256121 4.267412 3.517369 1.086005 22 C 4.346665 3.874103 2.984665 3.459127 1.338389 23 H 4.795184 4.916161 3.517646 4.267026 2.144015 21 22 23 21 H 0.000000 22 C 2.144015 0.000000 23 H 2.553362 1.086005 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730747 1.294261 0.107416 2 6 0 -0.730609 -1.294234 0.107819 3 1 0 -0.711784 -2.386558 0.142519 4 1 0 -0.712049 2.386598 0.141781 5 6 0 -2.033412 -0.778057 -0.572169 6 1 0 -2.092180 -1.167892 -1.595304 7 1 0 -2.900276 -1.169503 -0.033521 8 6 0 -2.033447 0.777733 -0.572499 9 1 0 -2.092071 1.167130 -1.595810 10 1 0 -2.900414 1.169377 -0.034163 11 6 0 0.441361 -0.776567 -0.762761 12 6 0 2.340957 0.000013 0.289441 13 6 0 0.441347 0.776443 -0.762903 14 1 0 0.346737 -1.185639 -1.775846 15 1 0 2.223841 -0.000006 1.383144 16 1 0 3.406249 0.000059 0.028309 17 1 0 0.346897 1.185312 -1.776090 18 8 0 1.730626 -1.142865 -0.275764 19 8 0 1.730505 1.142867 -0.275698 20 6 0 -0.635791 0.669428 1.480215 21 1 0 -0.573993 1.277058 2.378198 22 6 0 -0.635691 -0.668961 1.480422 23 1 0 -0.573808 -1.276304 2.378593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404704 1.1614677 1.0592674 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8874538200 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= 225 RedAO= T EigKep= 8.44D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000719 0.000003 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602483027 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000145881 0.000061779 -0.000381954 2 6 -0.000144738 -0.000060486 -0.000382020 3 1 0.000001438 0.000131673 0.000027948 4 1 0.000002218 -0.000131940 0.000028326 5 6 0.000326929 -0.000100647 0.000040168 6 1 -0.000049326 0.000053466 0.000038214 7 1 -0.000050859 0.000063661 -0.000046670 8 6 0.000327547 0.000100047 0.000042605 9 1 -0.000050473 -0.000052615 0.000038022 10 1 -0.000049978 -0.000063572 -0.000048150 11 6 0.000276491 0.000182210 0.000225229 12 6 0.000241706 -0.000001199 -0.000341339 13 6 0.000277525 -0.000183973 0.000223845 14 1 0.000034357 0.000076048 0.000104352 15 1 -0.000130661 0.000000724 -0.000072947 16 1 -0.000068149 -0.000000475 0.000323136 17 1 0.000033567 -0.000077191 0.000103071 18 8 -0.000560040 0.000271485 -0.000134333 19 8 -0.000558469 -0.000269507 -0.000129328 20 6 0.000145336 -0.000221735 0.000087053 21 1 -0.000001765 0.000035247 0.000083679 22 6 0.000145292 0.000222109 0.000087361 23 1 -0.000002066 -0.000035108 0.000083730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560040 RMS 0.000182144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427712 RMS 0.000100340 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.70D-05 DEPred=-3.76D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3361D-01 Trust test= 9.84D-01 RLast= 4.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00627 0.01066 0.01157 0.01609 Eigenvalues --- 0.01829 0.01967 0.03046 0.03159 0.03712 Eigenvalues --- 0.04266 0.04478 0.04531 0.04887 0.04892 Eigenvalues --- 0.04944 0.04973 0.05486 0.06523 0.06907 Eigenvalues --- 0.07403 0.07564 0.07738 0.07791 0.08289 Eigenvalues --- 0.08372 0.08841 0.09703 0.10128 0.10141 Eigenvalues --- 0.11741 0.12143 0.12329 0.15014 0.16000 Eigenvalues --- 0.16872 0.18522 0.21987 0.23834 0.24967 Eigenvalues --- 0.25361 0.25499 0.26954 0.27987 0.28434 Eigenvalues --- 0.29982 0.32727 0.32808 0.32910 0.33095 Eigenvalues --- 0.33209 0.33227 0.33347 0.33392 0.33806 Eigenvalues --- 0.33986 0.35035 0.35804 0.36235 0.36296 Eigenvalues --- 0.37413 0.39064 0.51344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.73605677D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98333 0.03401 -0.01733 Iteration 1 RMS(Cart)= 0.00136205 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06554 0.00013 -0.00005 0.00049 0.00044 2.06599 R2 2.94343 -0.00015 -0.00005 -0.00044 -0.00048 2.94295 R3 2.92718 -0.00009 0.00001 0.00046 0.00047 2.92765 R4 2.85593 -0.00015 -0.00002 -0.00076 -0.00079 2.85515 R5 2.06554 0.00013 -0.00005 0.00049 0.00044 2.06599 R6 2.94344 -0.00015 -0.00005 -0.00044 -0.00048 2.94295 R7 2.92718 -0.00009 0.00001 0.00046 0.00047 2.92765 R8 2.85593 -0.00015 -0.00002 -0.00076 -0.00079 2.85515 R9 2.07201 0.00006 -0.00003 0.00021 0.00018 2.07219 R10 2.06562 0.00009 -0.00008 0.00040 0.00033 2.06595 R11 2.94002 0.00010 0.00011 -0.00028 -0.00018 2.93984 R12 2.07202 0.00006 -0.00003 0.00021 0.00018 2.07219 R13 2.06562 0.00009 -0.00008 0.00040 0.00033 2.06595 R14 2.93476 0.00026 -0.00003 0.00161 0.00159 2.93635 R15 2.07236 0.00012 -0.00003 0.00054 0.00050 2.07286 R16 2.69480 -0.00043 -0.00025 -0.00123 -0.00147 2.69332 R17 2.07862 0.00009 0.00007 0.00044 0.00052 2.07913 R18 2.07271 0.00001 0.00004 0.00026 0.00029 2.07300 R19 2.67123 0.00025 -0.00024 0.00055 0.00030 2.67153 R20 2.67124 0.00025 -0.00024 0.00054 0.00030 2.67154 R21 2.07237 0.00012 -0.00003 0.00053 0.00050 2.07287 R22 2.69481 -0.00043 -0.00025 -0.00123 -0.00148 2.69333 R23 2.05225 -0.00009 0.00004 -0.00032 -0.00028 2.05197 R24 2.52919 0.00018 0.00006 0.00028 0.00034 2.52953 R25 2.05225 -0.00009 0.00004 -0.00032 -0.00028 2.05197 A1 1.93846 0.00003 0.00002 0.00006 0.00009 1.93855 A2 1.91644 0.00001 0.00001 -0.00028 -0.00027 1.91616 A3 1.96443 0.00001 0.00008 0.00028 0.00036 1.96479 A4 1.85119 -0.00006 -0.00014 -0.00012 -0.00026 1.85092 A5 1.88805 0.00007 0.00008 0.00090 0.00097 1.88902 A6 1.90140 -0.00007 -0.00006 -0.00087 -0.00093 1.90047 A7 1.93846 0.00003 0.00002 0.00006 0.00008 1.93855 A8 1.91642 0.00002 0.00001 -0.00027 -0.00026 1.91616 A9 1.96443 0.00001 0.00008 0.00028 0.00036 1.96479 A10 1.85118 -0.00006 -0.00014 -0.00012 -0.00026 1.85092 A11 1.88801 0.00007 0.00008 0.00091 0.00099 1.88900 A12 1.90145 -0.00007 -0.00006 -0.00089 -0.00095 1.90050 A13 1.91174 0.00001 -0.00008 0.00031 0.00023 1.91197 A14 1.90658 -0.00004 -0.00010 -0.00009 -0.00018 1.90640 A15 1.90869 0.00003 0.00003 0.00019 0.00022 1.90891 A16 1.86502 -0.00001 0.00008 -0.00034 -0.00025 1.86477 A17 1.93407 0.00003 -0.00001 0.00021 0.00021 1.93428 A18 1.93713 -0.00001 0.00006 -0.00029 -0.00023 1.93690 A19 1.90870 0.00003 0.00003 0.00019 0.00022 1.90891 A20 1.91170 0.00001 -0.00008 0.00033 0.00025 1.91195 A21 1.90662 -0.00004 -0.00010 -0.00010 -0.00020 1.90642 A22 1.93407 0.00003 -0.00001 0.00021 0.00021 1.93428 A23 1.93714 -0.00001 0.00006 -0.00030 -0.00024 1.93690 A24 1.86501 -0.00001 0.00008 -0.00033 -0.00025 1.86476 A25 1.91159 0.00000 0.00005 -0.00026 -0.00021 1.91138 A26 1.90631 0.00011 -0.00016 0.00093 0.00076 1.90707 A27 1.98915 -0.00026 -0.00007 -0.00220 -0.00227 1.98688 A28 1.95297 -0.00002 -0.00008 0.00090 0.00082 1.95378 A29 1.83062 0.00011 -0.00001 0.00015 0.00013 1.83075 A30 1.87306 0.00007 0.00030 0.00047 0.00077 1.87382 A31 1.91786 0.00023 -0.00051 0.00171 0.00120 1.91906 A32 1.93006 -0.00006 0.00009 -0.00010 0.00000 1.93006 A33 1.93003 -0.00006 0.00009 -0.00009 0.00001 1.93004 A34 1.90096 -0.00012 0.00012 -0.00107 -0.00095 1.90000 A35 1.90098 -0.00012 0.00012 -0.00108 -0.00096 1.90002 A36 1.88321 0.00012 0.00011 0.00055 0.00065 1.88387 A37 1.91160 0.00000 0.00005 -0.00026 -0.00022 1.91139 A38 1.90635 0.00011 -0.00016 0.00091 0.00075 1.90710 A39 1.98908 -0.00026 -0.00007 -0.00217 -0.00225 1.98683 A40 1.95295 -0.00002 -0.00008 0.00091 0.00082 1.95377 A41 1.83062 0.00011 -0.00001 0.00015 0.00013 1.83075 A42 1.87309 0.00007 0.00030 0.00046 0.00076 1.87385 A43 1.89572 -0.00016 -0.00007 0.00088 0.00080 1.89652 A44 1.89573 -0.00016 -0.00007 0.00087 0.00080 1.89653 A45 2.12157 -0.00003 0.00015 0.00013 0.00028 2.12185 A46 1.99719 0.00002 0.00004 0.00016 0.00020 1.99738 A47 2.16443 0.00001 -0.00019 -0.00029 -0.00048 2.16395 A48 1.99719 0.00002 0.00004 0.00016 0.00020 1.99738 A49 2.12157 -0.00003 0.00015 0.00013 0.00028 2.12185 A50 2.16443 0.00001 -0.00019 -0.00029 -0.00048 2.16395 D1 -3.12002 0.00002 -0.00006 -0.00012 -0.00018 -3.12020 D2 1.04050 -0.00004 -0.00002 -0.00071 -0.00073 1.03977 D3 -0.99676 -0.00001 -0.00002 -0.00044 -0.00046 -0.99722 D4 1.08173 0.00002 0.00001 0.00025 0.00026 1.08199 D5 -1.04094 -0.00004 0.00004 -0.00034 -0.00029 -1.04124 D6 -3.07820 0.00000 0.00004 -0.00007 -0.00002 -3.07822 D7 -0.95596 0.00010 0.00012 0.00088 0.00100 -0.95496 D8 -3.07863 0.00004 0.00015 0.00030 0.00045 -3.07818 D9 1.16731 0.00007 0.00015 0.00057 0.00072 1.16802 D10 3.10383 -0.00001 0.00003 0.00013 0.00016 3.10399 D11 -1.03488 0.00004 -0.00015 0.00168 0.00153 -1.03335 D12 1.05959 0.00003 0.00006 0.00149 0.00155 1.06114 D13 -1.08351 0.00000 -0.00002 -0.00001 -0.00003 -1.08354 D14 1.06097 0.00005 -0.00020 0.00153 0.00133 1.06230 D15 -3.12775 0.00004 0.00001 0.00134 0.00135 -3.12640 D16 0.94518 0.00002 -0.00004 0.00055 0.00051 0.94568 D17 3.08966 0.00006 -0.00022 0.00209 0.00187 3.09153 D18 -1.09906 0.00005 -0.00001 0.00190 0.00189 -1.09717 D19 0.01647 0.00002 0.00003 -0.00025 -0.00022 0.01625 D20 -3.12539 -0.00002 0.00002 -0.00012 -0.00011 -3.12550 D21 -2.13192 -0.00007 -0.00011 -0.00115 -0.00126 -2.13318 D22 1.00941 -0.00011 -0.00012 -0.00103 -0.00115 1.00826 D23 2.14633 0.00000 0.00005 -0.00104 -0.00098 2.14535 D24 -0.99553 -0.00004 0.00004 -0.00091 -0.00087 -0.99640 D25 -1.04033 0.00004 0.00002 0.00064 0.00066 -1.03968 D26 0.99693 0.00001 0.00002 0.00036 0.00038 0.99731 D27 3.12016 -0.00002 0.00005 0.00006 0.00011 3.12027 D28 1.04109 0.00004 -0.00004 0.00027 0.00022 1.04132 D29 3.07836 0.00000 -0.00004 -0.00001 -0.00005 3.07831 D30 -1.08160 -0.00002 -0.00001 -0.00031 -0.00032 -1.08192 D31 3.07881 -0.00004 -0.00015 -0.00038 -0.00053 3.07828 D32 -1.16711 -0.00007 -0.00015 -0.00065 -0.00080 -1.16791 D33 0.95612 -0.00010 -0.00012 -0.00095 -0.00107 0.95505 D34 -3.10367 0.00001 -0.00003 -0.00020 -0.00023 -3.10390 D35 1.03505 -0.00004 0.00015 -0.00175 -0.00160 1.03345 D36 -1.05940 -0.00003 -0.00006 -0.00156 -0.00163 -1.06102 D37 1.08368 0.00000 0.00002 -0.00005 -0.00003 1.08365 D38 -1.06079 -0.00005 0.00020 -0.00160 -0.00140 -1.06219 D39 3.12795 -0.00004 -0.00001 -0.00142 -0.00143 3.12652 D40 -0.94498 -0.00002 0.00004 -0.00062 -0.00058 -0.94556 D41 -3.08945 -0.00006 0.00022 -0.00217 -0.00195 -3.09140 D42 1.09929 -0.00005 0.00001 -0.00198 -0.00198 1.09731 D43 3.12543 0.00002 -0.00002 0.00011 0.00009 3.12552 D44 -0.01648 -0.00002 -0.00003 0.00026 0.00023 -0.01624 D45 -1.00939 0.00011 0.00012 0.00102 0.00113 -1.00825 D46 2.13189 0.00007 0.00011 0.00117 0.00128 2.13317 D47 0.99555 0.00004 -0.00004 0.00089 0.00085 0.99640 D48 -2.14636 0.00000 -0.00005 0.00105 0.00100 -2.14536 D49 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D50 2.10900 0.00005 -0.00008 0.00071 0.00063 2.10964 D51 -2.10486 0.00004 0.00006 0.00024 0.00031 -2.10455 D52 -2.10927 -0.00005 0.00008 -0.00059 -0.00051 -2.10979 D53 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00009 D54 2.06917 -0.00001 0.00014 -0.00040 -0.00026 2.06891 D55 2.10458 -0.00004 -0.00006 -0.00012 -0.00018 2.10440 D56 -2.06949 0.00001 -0.00014 0.00054 0.00040 -2.06909 D57 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00009 D58 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00008 D59 -2.11672 -0.00012 0.00023 -0.00152 -0.00129 -2.11800 D60 2.14137 -0.00025 -0.00007 -0.00260 -0.00267 2.13870 D61 2.11640 0.00012 -0.00023 0.00164 0.00140 2.11780 D62 -0.00018 0.00000 0.00000 0.00007 0.00007 -0.00011 D63 -2.02528 -0.00013 -0.00030 -0.00101 -0.00132 -2.02660 D64 -2.14172 0.00025 0.00007 0.00272 0.00279 -2.13892 D65 2.02489 0.00013 0.00030 0.00115 0.00146 2.02635 D66 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D67 -1.85459 0.00004 0.00006 -0.00196 -0.00191 -1.85649 D68 0.23597 -0.00004 0.00007 -0.00342 -0.00335 0.23262 D69 2.31554 0.00003 0.00010 -0.00208 -0.00197 2.31356 D70 1.71908 0.00002 0.00009 0.00587 0.00596 1.72504 D71 -2.45489 0.00018 -0.00041 0.00725 0.00684 -2.44805 D72 -0.39383 0.00004 -0.00015 0.00569 0.00554 -0.38829 D73 -1.71924 -0.00001 -0.00009 -0.00581 -0.00590 -1.72515 D74 2.45472 -0.00018 0.00041 -0.00719 -0.00678 2.44794 D75 0.39368 -0.00004 0.00015 -0.00564 -0.00549 0.38819 D76 1.85491 -0.00004 -0.00006 0.00185 0.00179 1.85670 D77 -0.23562 0.00004 -0.00007 0.00329 0.00323 -0.23240 D78 -2.31519 -0.00003 -0.00011 0.00196 0.00185 -2.31334 D79 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D80 -3.14131 0.00004 0.00001 -0.00013 -0.00013 -3.14143 D81 3.14128 -0.00004 -0.00001 0.00015 0.00014 3.14142 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.006095 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-5.983048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731557 -1.294442 -0.115613 2 6 0 -0.731459 1.294427 -0.116339 3 1 0 -0.712468 2.386990 -0.150849 4 1 0 -0.712648 -2.387025 -0.149514 5 6 0 -2.038724 0.778077 0.554304 6 1 0 -2.105308 1.168260 1.576927 7 1 0 -2.901843 1.169288 0.009159 8 6 0 -2.038756 -0.777620 0.554789 9 1 0 -2.105267 -1.167160 1.577663 10 1 0 -2.901940 -1.169140 0.009970 11 6 0 0.434320 0.777122 0.763161 12 6 0 2.340937 -0.000049 -0.276175 13 6 0 0.434303 -0.776729 0.763536 14 1 0 0.333591 1.187275 1.775507 15 1 0 2.235292 -0.000237 -1.371322 16 1 0 3.403248 -0.000032 -0.002548 17 1 0 0.333679 -1.186381 1.776097 18 8 0 1.725083 1.143330 0.282386 19 8 0 1.724994 -1.143205 0.282759 20 6 0 -0.624741 -0.669681 -1.487115 21 1 0 -0.555011 -1.276911 -2.384610 22 6 0 -0.624679 0.668889 -1.487489 23 1 0 -0.554891 1.275610 -2.385324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588869 0.000000 3 H 3.681650 1.093272 0.000000 4 H 1.093272 3.681649 4.774015 0.000000 5 C 2.540238 1.557344 2.201089 3.503100 0.000000 6 H 3.288888 2.184154 2.531899 4.190483 1.096556 7 H 3.285678 2.177608 2.510331 4.179129 1.093254 8 C 1.557342 2.540239 3.503101 2.201088 1.555697 9 H 2.184139 3.288830 4.190420 2.531916 2.199009 10 H 2.177621 3.285743 4.179199 2.510315 2.198430 11 C 2.534342 1.549246 2.177661 3.487167 2.481847 12 C 3.337882 3.337789 3.877750 3.877896 4.525109 13 C 1.549245 2.534337 3.487162 2.177661 2.928662 14 H 3.296937 2.173682 2.498881 4.192367 2.699381 15 H 3.471882 3.471707 3.984683 3.984962 4.751949 16 H 4.334154 4.334094 4.760146 4.760245 5.525450 17 H 2.173700 3.297005 4.192437 2.498864 3.313634 18 O 3.483707 2.493273 2.770566 4.311899 3.791252 19 O 2.493235 3.483603 4.311787 2.770568 4.234458 20 C 1.510878 2.397527 3.337145 2.178571 2.874498 21 H 2.275922 3.433361 4.294024 2.500571 3.880927 22 C 2.397526 1.510878 2.178574 3.337143 2.486034 23 H 3.433360 2.275922 2.500574 4.294022 3.330271 6 7 8 9 10 6 H 0.000000 7 H 1.758512 0.000000 8 C 2.199010 2.198427 0.000000 9 H 2.335421 2.924676 1.096557 0.000000 10 H 2.924622 2.338428 1.093254 1.758509 0.000000 11 C 2.695350 3.442716 2.928608 3.300477 3.935208 12 C 4.956615 5.379174 4.525133 4.956571 5.379258 13 C 3.300638 3.935218 2.481853 2.695303 3.442727 14 H 2.447044 3.686237 3.313456 3.395664 4.374754 15 H 5.375720 5.446437 4.752022 5.375749 5.446601 16 H 5.848405 6.412614 5.525457 5.848333 6.412673 17 H 3.395977 4.374912 2.699468 2.447081 3.686290 18 O 4.043309 4.635059 4.234470 4.657004 5.179872 19 O 4.657140 5.179779 3.791236 4.043298 4.635042 20 C 3.867616 3.287223 2.486053 3.439812 2.770624 21 H 4.906736 4.149896 3.330294 4.256166 3.354654 22 C 3.439808 2.770529 2.874526 3.867606 3.287347 23 H 4.256142 3.354554 3.880962 4.906736 4.150045 11 12 13 14 15 11 C 0.000000 12 C 2.306384 0.000000 13 C 1.553851 2.306401 0.000000 14 H 1.096913 3.106216 2.211683 0.000000 15 H 2.898932 1.100230 2.898986 3.863831 0.000000 16 H 3.163039 1.096985 3.163033 3.740852 1.799351 17 H 2.211677 3.106170 1.096915 2.373656 3.863848 18 O 1.425245 1.413712 2.363100 2.041468 2.074321 19 O 2.363109 1.413718 1.425249 3.097650 2.074310 20 C 2.877254 3.272618 2.489671 3.874453 2.939618 21 H 3.886680 3.802944 3.337625 4.916137 3.231476 22 C 2.489702 3.272558 2.877214 3.440080 2.939499 23 H 3.337661 3.802845 3.886633 4.255552 3.231270 16 17 18 19 20 16 H 0.000000 17 H 3.740756 0.000000 18 O 2.050537 3.097537 0.000000 19 O 2.050556 2.041490 2.286534 0.000000 20 C 4.344775 3.440073 3.455404 2.979586 0.000000 21 H 4.792959 4.255520 4.262541 3.511575 1.085858 22 C 4.344732 3.874464 2.979753 3.455202 1.338570 23 H 4.792885 4.916135 3.511760 4.262301 2.143785 21 22 23 21 H 0.000000 22 C 2.143785 0.000000 23 H 2.552521 1.085858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730714 1.294443 0.107888 2 6 0 -0.730626 -1.294426 0.108146 3 1 0 -0.711854 -2.386995 0.142577 4 1 0 -0.712013 2.387019 0.142103 5 6 0 -2.033685 -0.777951 -0.570538 6 1 0 -2.093894 -1.167949 -1.593627 7 1 0 -2.900186 -1.169257 -0.030854 8 6 0 -2.033710 0.777746 -0.570743 9 1 0 -2.093843 1.167472 -1.593941 10 1 0 -2.900272 1.169171 -0.031244 11 6 0 0.440613 -0.776967 -0.763976 12 6 0 2.340717 0.000010 0.287365 13 6 0 0.440602 0.776884 -0.764070 14 1 0 0.346195 -1.186937 -1.777005 15 1 0 2.228248 0.000000 1.381832 16 1 0 3.404713 0.000038 0.020364 17 1 0 0.346293 1.186720 -1.777166 18 8 0 1.728353 -1.143266 -0.275231 19 8 0 1.728273 1.143268 -0.275192 20 6 0 -0.632450 0.669434 1.479916 21 1 0 -0.568314 1.276501 2.377937 22 6 0 -0.632393 -0.669136 1.480049 23 1 0 -0.568205 -1.276019 2.378191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404080 1.1625448 1.0598861 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9832289143 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= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000467 0.000005 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602490487 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000066482 -0.000026592 0.000018339 2 6 -0.000066920 0.000027269 0.000018369 3 1 0.000000293 -0.000020496 0.000013726 4 1 0.000000305 0.000020448 0.000013781 5 6 0.000068130 -0.000009450 -0.000047390 6 1 -0.000011154 0.000026893 -0.000016884 7 1 0.000006900 0.000020538 0.000018824 8 6 0.000068313 0.000009435 -0.000046131 9 1 -0.000011661 -0.000026541 -0.000017062 10 1 0.000007399 -0.000020542 0.000018004 11 6 -0.000048928 -0.000039836 0.000169665 12 6 0.000428059 -0.000000953 -0.000196354 13 6 -0.000048153 0.000038997 0.000168235 14 1 0.000005956 -0.000045250 -0.000019834 15 1 -0.000083440 0.000000571 0.000132282 16 1 -0.000077011 -0.000000472 0.000091230 17 1 0.000005670 0.000044420 -0.000020602 18 8 -0.000128602 0.000136714 -0.000158155 19 8 -0.000127127 -0.000135248 -0.000154585 20 6 0.000027666 0.000079380 -0.000009631 21 1 0.000010919 -0.000040685 0.000016776 22 6 0.000029197 -0.000079279 -0.000009383 23 1 0.000010671 0.000040681 0.000016780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428059 RMS 0.000084903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139926 RMS 0.000034088 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.46D-06 DEPred=-5.98D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7440D-02 Trust test= 1.25D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00627 0.00766 0.01151 0.01610 Eigenvalues --- 0.01828 0.01964 0.02957 0.03161 0.03711 Eigenvalues --- 0.04263 0.04474 0.04545 0.04887 0.04893 Eigenvalues --- 0.04943 0.04995 0.05425 0.06525 0.06780 Eigenvalues --- 0.07381 0.07565 0.07740 0.07881 0.08380 Eigenvalues --- 0.08467 0.08749 0.09267 0.10149 0.10230 Eigenvalues --- 0.11743 0.12146 0.12522 0.15242 0.16000 Eigenvalues --- 0.16858 0.18527 0.22041 0.24113 0.24965 Eigenvalues --- 0.25498 0.25825 0.26867 0.27988 0.28533 Eigenvalues --- 0.29949 0.32787 0.32808 0.32910 0.33101 Eigenvalues --- 0.33183 0.33209 0.33367 0.33392 0.33875 Eigenvalues --- 0.34630 0.35619 0.35816 0.36235 0.37044 Eigenvalues --- 0.39075 0.39848 0.52086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.94880502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36673 -0.33347 -0.05387 0.02060 Iteration 1 RMS(Cart)= 0.00118124 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 -0.00002 0.00024 -0.00015 0.00009 2.06607 R2 2.94295 -0.00007 -0.00010 -0.00036 -0.00046 2.94249 R3 2.92765 -0.00002 0.00022 -0.00002 0.00020 2.92785 R4 2.85515 0.00000 -0.00029 0.00007 -0.00022 2.85492 R5 2.06599 -0.00002 0.00024 -0.00015 0.00009 2.06607 R6 2.94295 -0.00007 -0.00010 -0.00036 -0.00046 2.94249 R7 2.92765 -0.00002 0.00022 -0.00002 0.00020 2.92785 R8 2.85515 0.00000 -0.00029 0.00007 -0.00022 2.85492 R9 2.07219 0.00000 0.00011 -0.00007 0.00004 2.07223 R10 2.06595 -0.00001 0.00023 -0.00014 0.00009 2.06604 R11 2.93984 0.00003 -0.00021 0.00012 -0.00008 2.93976 R12 2.07219 0.00000 0.00011 -0.00007 0.00004 2.07223 R13 2.06595 -0.00001 0.00023 -0.00014 0.00009 2.06604 R14 2.93635 -0.00005 0.00064 -0.00050 0.00014 2.93649 R15 2.07286 -0.00004 0.00025 -0.00020 0.00005 2.07291 R16 2.69332 0.00006 -0.00029 0.00006 -0.00023 2.69309 R17 2.07913 -0.00012 0.00014 -0.00039 -0.00025 2.07888 R18 2.07300 -0.00005 0.00010 -0.00012 -0.00002 2.07298 R19 2.67153 0.00014 0.00038 0.00010 0.00049 2.67202 R20 2.67154 0.00014 0.00038 0.00010 0.00048 2.67202 R21 2.07287 -0.00004 0.00025 -0.00020 0.00005 2.07291 R22 2.69333 0.00006 -0.00029 0.00006 -0.00024 2.69310 R23 2.05197 0.00001 -0.00016 0.00010 -0.00006 2.05191 R24 2.52953 -0.00003 0.00006 0.00003 0.00010 2.52963 R25 2.05197 0.00001 -0.00016 0.00010 -0.00006 2.05191 A1 1.93855 0.00000 0.00001 0.00000 0.00000 1.93855 A2 1.91616 0.00000 -0.00013 -0.00009 -0.00022 1.91595 A3 1.96479 0.00001 0.00004 0.00016 0.00019 1.96498 A4 1.85092 0.00002 0.00008 0.00019 0.00027 1.85119 A5 1.88902 0.00001 0.00027 0.00014 0.00041 1.88943 A6 1.90047 -0.00004 -0.00027 -0.00040 -0.00066 1.89981 A7 1.93855 0.00000 0.00001 0.00000 0.00000 1.93855 A8 1.91616 0.00000 -0.00012 -0.00009 -0.00021 1.91595 A9 1.96479 0.00001 0.00004 0.00016 0.00019 1.96498 A10 1.85092 0.00002 0.00008 0.00020 0.00027 1.85119 A11 1.88900 0.00002 0.00028 0.00015 0.00042 1.88942 A12 1.90050 -0.00004 -0.00027 -0.00041 -0.00068 1.89982 A13 1.91197 -0.00001 0.00018 -0.00026 -0.00009 1.91188 A14 1.90640 0.00000 0.00008 -0.00008 -0.00001 1.90640 A15 1.90891 0.00000 0.00004 0.00002 0.00006 1.90897 A16 1.86477 -0.00001 -0.00018 -0.00014 -0.00032 1.86445 A17 1.93428 0.00001 0.00007 0.00018 0.00025 1.93453 A18 1.93690 0.00002 -0.00019 0.00027 0.00009 1.93699 A19 1.90891 0.00000 0.00004 0.00002 0.00006 1.90897 A20 1.91195 -0.00001 0.00018 -0.00026 -0.00007 1.91188 A21 1.90642 0.00000 0.00007 -0.00009 -0.00002 1.90640 A22 1.93428 0.00001 0.00007 0.00019 0.00025 1.93453 A23 1.93690 0.00002 -0.00019 0.00027 0.00008 1.93699 A24 1.86476 -0.00001 -0.00018 -0.00014 -0.00032 1.86445 A25 1.91138 0.00001 -0.00015 0.00009 -0.00006 1.91132 A26 1.90707 0.00003 0.00046 0.00004 0.00050 1.90757 A27 1.98688 -0.00007 -0.00070 -0.00056 -0.00125 1.98563 A28 1.95378 -0.00003 0.00039 -0.00038 0.00001 1.95379 A29 1.83075 0.00003 0.00005 0.00015 0.00020 1.83095 A30 1.87382 0.00003 -0.00007 0.00065 0.00058 1.87440 A31 1.91906 0.00010 0.00100 0.00028 0.00127 1.92034 A32 1.93006 -0.00004 -0.00011 -0.00065 -0.00075 1.92931 A33 1.93004 -0.00004 -0.00010 -0.00064 -0.00074 1.92930 A34 1.90000 0.00002 -0.00046 0.00048 0.00003 1.90003 A35 1.90002 0.00001 -0.00046 0.00047 0.00002 1.90004 A36 1.88387 -0.00005 0.00009 0.00009 0.00018 1.88404 A37 1.91139 0.00001 -0.00015 0.00009 -0.00006 1.91133 A38 1.90710 0.00003 0.00045 0.00003 0.00049 1.90759 A39 1.98683 -0.00007 -0.00069 -0.00054 -0.00123 1.98561 A40 1.95377 -0.00003 0.00039 -0.00038 0.00001 1.95379 A41 1.83075 0.00003 0.00005 0.00015 0.00020 1.83095 A42 1.87385 0.00003 -0.00007 0.00064 0.00057 1.87441 A43 1.89652 0.00001 0.00045 0.00063 0.00106 1.89758 A44 1.89653 0.00001 0.00044 0.00062 0.00106 1.89759 A45 2.12185 -0.00004 -0.00004 -0.00012 -0.00016 2.12169 A46 1.99738 0.00000 0.00003 -0.00002 0.00001 1.99739 A47 2.16395 0.00004 0.00001 0.00014 0.00015 2.16410 A48 1.99738 0.00000 0.00003 -0.00002 0.00001 1.99739 A49 2.12185 -0.00004 -0.00004 -0.00012 -0.00016 2.12169 A50 2.16395 0.00004 0.00001 0.00014 0.00015 2.16410 D1 -3.12020 -0.00001 0.00000 -0.00023 -0.00023 -3.12043 D2 1.03977 -0.00002 -0.00023 -0.00030 -0.00054 1.03923 D3 -0.99722 0.00001 -0.00016 0.00006 -0.00010 -0.99732 D4 1.08199 -0.00002 0.00010 -0.00023 -0.00014 1.08185 D5 -1.04124 -0.00003 -0.00013 -0.00031 -0.00044 -1.04168 D6 -3.07822 0.00000 -0.00006 0.00005 -0.00001 -3.07823 D7 -0.95496 0.00001 0.00023 0.00006 0.00030 -0.95466 D8 -3.07818 0.00000 0.00001 -0.00001 -0.00001 -3.07819 D9 1.16802 0.00002 0.00007 0.00035 0.00043 1.16845 D10 3.10399 0.00000 0.00002 0.00010 0.00012 3.10411 D11 -1.03335 0.00000 0.00071 -0.00029 0.00041 -1.03293 D12 1.06114 0.00001 0.00049 0.00019 0.00067 1.06181 D13 -1.08354 0.00001 0.00001 0.00016 0.00016 -1.08338 D14 1.06230 0.00000 0.00069 -0.00024 0.00046 1.06276 D15 -3.12640 0.00001 0.00047 0.00025 0.00072 -3.12568 D16 0.94568 0.00002 0.00023 0.00022 0.00045 0.94614 D17 3.09153 0.00001 0.00092 -0.00017 0.00075 3.09228 D18 -1.09717 0.00002 0.00070 0.00031 0.00101 -1.09616 D19 0.01625 0.00000 -0.00014 -0.00043 -0.00058 0.01567 D20 -3.12550 0.00000 -0.00005 0.00009 0.00003 -3.12547 D21 -2.13318 -0.00001 -0.00037 -0.00063 -0.00100 -2.13418 D22 1.00826 -0.00001 -0.00028 -0.00011 -0.00039 1.00786 D23 2.14535 -0.00002 -0.00047 -0.00072 -0.00119 2.14416 D24 -0.99640 -0.00002 -0.00038 -0.00020 -0.00058 -0.99698 D25 -1.03968 0.00002 0.00020 0.00027 0.00048 -1.03920 D26 0.99731 -0.00001 0.00013 -0.00009 0.00004 0.99735 D27 3.12027 0.00001 -0.00002 0.00020 0.00018 3.12046 D28 1.04132 0.00003 0.00011 0.00028 0.00039 1.04171 D29 3.07831 0.00000 0.00003 -0.00008 -0.00005 3.07826 D30 -1.08192 0.00002 -0.00012 0.00021 0.00009 -1.08183 D31 3.07828 0.00000 -0.00004 -0.00002 -0.00006 3.07823 D32 -1.16791 -0.00002 -0.00011 -0.00039 -0.00050 -1.16841 D33 0.95505 -0.00001 -0.00026 -0.00009 -0.00035 0.95469 D34 -3.10390 0.00000 -0.00005 -0.00013 -0.00017 -3.10407 D35 1.03345 0.00000 -0.00073 0.00026 -0.00047 1.03298 D36 -1.06102 -0.00001 -0.00051 -0.00022 -0.00074 -1.06176 D37 1.08365 -0.00001 -0.00003 -0.00019 -0.00022 1.08343 D38 -1.06219 0.00000 -0.00072 0.00020 -0.00052 -1.06271 D39 3.12652 -0.00001 -0.00050 -0.00029 -0.00079 3.12574 D40 -0.94556 -0.00002 -0.00026 -0.00026 -0.00052 -0.94609 D41 -3.09140 -0.00001 -0.00095 0.00013 -0.00082 -3.09222 D42 1.09731 -0.00002 -0.00073 -0.00036 -0.00109 1.09623 D43 3.12552 0.00000 0.00005 -0.00009 -0.00004 3.12548 D44 -0.01624 0.00000 0.00015 0.00043 0.00058 -0.01567 D45 -1.00825 0.00001 0.00028 0.00012 0.00039 -1.00786 D46 2.13317 0.00001 0.00038 0.00063 0.00101 2.13418 D47 0.99640 0.00002 0.00037 0.00021 0.00058 0.99698 D48 -2.14536 0.00002 0.00047 0.00073 0.00120 -2.14417 D49 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D50 2.10964 0.00000 0.00032 -0.00017 0.00015 2.10979 D51 -2.10455 0.00000 0.00002 -0.00005 -0.00003 -2.10458 D52 -2.10979 0.00000 -0.00028 0.00022 -0.00005 -2.10984 D53 -0.00009 0.00000 0.00003 0.00003 0.00006 -0.00003 D54 2.06891 0.00000 -0.00027 0.00015 -0.00012 2.06879 D55 2.10440 0.00000 0.00003 0.00010 0.00013 2.10452 D56 -2.06909 0.00000 0.00033 -0.00009 0.00024 -2.06885 D57 -0.00009 0.00000 0.00003 0.00003 0.00006 -0.00003 D58 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00004 D59 -2.11800 -0.00003 -0.00071 0.00017 -0.00054 -2.11854 D60 2.13870 -0.00006 -0.00085 -0.00048 -0.00133 2.13737 D61 2.11780 0.00003 0.00076 -0.00011 0.00064 2.11845 D62 -0.00011 0.00000 0.00002 0.00004 0.00006 -0.00005 D63 -2.02660 -0.00004 -0.00011 -0.00062 -0.00073 -2.02733 D64 -2.13892 0.00007 0.00090 0.00055 0.00145 -2.13747 D65 2.02635 0.00004 0.00017 0.00070 0.00086 2.02721 D66 -0.00014 0.00000 0.00003 0.00004 0.00007 -0.00007 D67 -1.85649 -0.00002 -0.00088 -0.00207 -0.00296 -1.85945 D68 0.23262 -0.00003 -0.00142 -0.00217 -0.00359 0.22903 D69 2.31356 -0.00003 -0.00098 -0.00223 -0.00320 2.31036 D70 1.72504 -0.00003 0.00227 0.00257 0.00484 1.72988 D71 -2.44805 0.00008 0.00314 0.00282 0.00596 -2.44209 D72 -0.38829 0.00007 0.00240 0.00369 0.00609 -0.38219 D73 -1.72515 0.00003 -0.00225 -0.00254 -0.00478 -1.72993 D74 2.44794 -0.00007 -0.00312 -0.00278 -0.00591 2.44203 D75 0.38819 -0.00007 -0.00238 -0.00366 -0.00604 0.38215 D76 1.85670 0.00002 0.00084 0.00201 0.00285 1.85955 D77 -0.23240 0.00003 0.00137 0.00210 0.00347 -0.22892 D78 -2.31334 0.00003 0.00093 0.00215 0.00308 -2.31025 D79 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D80 -3.14143 0.00000 -0.00009 -0.00053 -0.00062 3.14113 D81 3.14142 0.00000 0.00010 0.00054 0.00063 -3.14113 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007658 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-1.620875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732279 -1.294423 -0.115502 2 6 0 -0.732208 1.294422 -0.116221 3 1 0 -0.713198 2.387036 -0.150518 4 1 0 -0.713325 -2.387057 -0.149194 5 6 0 -2.039075 0.778047 0.554608 6 1 0 -2.105501 1.168473 1.577170 7 1 0 -2.902383 1.169375 0.009752 8 6 0 -2.039107 -0.777607 0.555058 9 1 0 -2.105518 -1.167437 1.577849 10 1 0 -2.902449 -1.169217 0.010458 11 6 0 0.434177 0.777174 0.762694 12 6 0 2.342003 -0.000075 -0.276563 13 6 0 0.434153 -0.776749 0.763098 14 1 0 0.334635 1.187364 1.775171 15 1 0 2.239344 -0.000323 -1.371859 16 1 0 3.403202 -0.000036 0.001298 17 1 0 0.334652 -1.186405 1.775796 18 8 0 1.723809 1.143613 0.279428 19 8 0 1.723743 -1.143482 0.279938 20 6 0 -0.624973 -0.669695 -1.486850 21 1 0 -0.554349 -1.277038 -2.384160 22 6 0 -0.624930 0.668927 -1.487221 23 1 0 -0.554269 1.275769 -2.384868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588845 0.000000 3 H 3.681675 1.093318 0.000000 4 H 1.093318 3.681675 4.774094 0.000000 5 C 2.540058 1.557099 2.200909 3.502975 0.000000 6 H 3.288880 2.183889 2.531464 4.190499 1.096576 7 H 3.285627 2.177422 2.510163 4.179169 1.093300 8 C 1.557097 2.540061 3.502976 2.200909 1.555654 9 H 2.183884 3.288860 4.190476 2.531473 2.199169 10 H 2.177425 3.285652 4.179195 2.510157 2.198488 11 C 2.534435 1.549352 2.177632 3.487214 2.481990 12 C 3.339534 3.339491 3.879231 3.879296 4.526606 13 C 1.549351 2.534433 3.487212 2.177631 2.928774 14 H 3.297304 2.174162 2.499089 4.192599 2.700337 15 H 3.476158 3.476077 3.988567 3.988693 4.756260 16 H 4.334892 4.334864 4.760873 4.760915 5.525391 17 H 2.174171 3.297336 4.192632 2.499082 3.314356 18 O 3.483153 2.492248 2.769469 4.311493 3.790601 19 O 2.492229 3.483105 4.311443 2.769465 4.233973 20 C 1.510760 2.397473 3.337240 2.178638 2.874577 21 H 2.275691 3.433306 4.294163 2.500497 3.881256 22 C 2.397474 1.510760 2.178639 3.337239 2.486117 23 H 3.433307 2.275691 2.500498 4.294162 3.330599 6 7 8 9 10 6 H 0.000000 7 H 1.758357 0.000000 8 C 2.199170 2.198487 0.000000 9 H 2.335910 2.924827 1.096576 0.000000 10 H 2.924808 2.338592 1.093300 1.758356 0.000000 11 C 2.695635 3.442873 2.928752 3.300914 3.935399 12 C 4.958036 5.380815 4.526618 4.958025 5.380850 13 C 3.300976 3.935404 2.481995 2.695623 3.442878 14 H 2.448229 3.687183 3.314278 3.396817 4.375659 15 H 5.379641 5.451092 4.756294 5.379662 5.451161 16 H 5.847615 6.413112 5.525396 5.847592 6.413135 17 H 3.396947 4.375730 2.700380 2.448259 3.687213 18 O 4.043311 4.634117 4.233981 4.657316 5.179168 19 O 4.657366 5.179127 3.790594 4.043314 4.634106 20 C 3.867692 3.287643 2.486124 3.439788 2.770984 21 H 4.907009 4.150786 3.330607 4.256249 3.355503 22 C 3.439786 2.770951 2.874589 3.867690 3.287690 23 H 4.256239 3.355468 3.881271 4.907010 4.150842 11 12 13 14 15 11 C 0.000000 12 C 2.307373 0.000000 13 C 1.553923 2.307381 0.000000 14 H 1.096938 3.106307 2.211771 0.000000 15 H 2.901629 1.100097 2.901654 3.865529 0.000000 16 H 3.162102 1.096974 3.162100 3.738000 1.800035 17 H 2.211769 3.106286 1.096939 2.373768 3.865537 18 O 1.425123 1.413970 2.363247 2.041804 2.073913 19 O 2.363251 1.413973 1.425125 3.098094 2.073907 20 C 2.876747 3.273550 2.489071 3.874312 2.943738 21 H 3.885828 3.802822 3.336564 4.915649 3.234112 22 C 2.489085 3.273522 2.876730 3.439876 2.943684 23 H 3.336580 3.802778 3.885807 4.254867 3.234018 16 17 18 19 20 16 H 0.000000 17 H 3.737955 0.000000 18 O 2.050768 3.098040 0.000000 19 O 2.050778 2.041815 2.287095 0.000000 20 C 4.346173 3.439874 3.453201 2.976992 0.000000 21 H 4.794096 4.254853 4.259607 3.507842 1.085826 22 C 4.346154 3.874318 2.977071 3.453107 1.338621 23 H 4.794064 4.915649 3.507931 4.259496 2.143889 21 22 23 21 H 0.000000 22 C 2.143889 0.000000 23 H 2.552807 1.085827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731003 1.294426 0.107953 2 6 0 -0.730962 -1.294419 0.108075 3 1 0 -0.712149 -2.387042 0.142223 4 1 0 -0.712220 2.387052 0.141999 5 6 0 -2.034178 -0.777875 -0.569690 6 1 0 -2.095079 -1.168064 -1.592686 7 1 0 -2.900423 -1.169319 -0.029600 8 6 0 -2.034192 0.777779 -0.569782 9 1 0 -2.095068 1.167845 -1.592827 10 1 0 -2.900461 1.169273 -0.029768 11 6 0 0.440163 -0.776982 -0.764402 12 6 0 2.342350 0.000006 0.285333 13 6 0 0.440157 0.776941 -0.764448 14 1 0 0.346092 -1.186937 -1.777497 15 1 0 2.233772 0.000002 1.380059 16 1 0 3.405036 0.000019 0.013213 17 1 0 0.346137 1.186831 -1.777575 18 8 0 1.727160 -1.143547 -0.274255 19 8 0 1.727120 1.143549 -0.274238 20 6 0 -0.631118 0.669380 1.479717 21 1 0 -0.565340 1.276517 2.377535 22 6 0 -0.631092 -0.669241 1.479780 23 1 0 -0.565290 -1.276291 2.377655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407879 1.1627198 1.0598220 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9938256803 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000255 0.000004 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492561 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000014088 -0.000049600 0.000115905 2 6 0.000013347 0.000049798 0.000116065 3 1 -0.000002290 -0.000049515 -0.000006225 4 1 -0.000002457 0.000049536 -0.000006270 5 6 -0.000034774 0.000024009 -0.000025520 6 1 -0.000002053 -0.000004889 -0.000009997 7 1 0.000020780 -0.000007212 0.000019473 8 6 -0.000034999 -0.000023654 -0.000025103 9 1 -0.000002159 0.000004898 -0.000010053 10 1 0.000020889 0.000007199 0.000019285 11 6 -0.000057452 -0.000125583 0.000035532 12 6 -0.000032114 -0.000000577 0.000020072 13 6 -0.000057149 0.000125204 0.000034406 14 1 0.000001202 -0.000037289 -0.000026992 15 1 0.000028958 0.000000290 0.000052370 16 1 -0.000041751 -0.000000280 0.000007264 17 1 0.000001022 0.000036880 -0.000027313 18 8 0.000066677 0.000082812 -0.000081868 19 8 0.000067576 -0.000081898 -0.000080127 20 6 0.000012785 0.000136960 -0.000047924 21 1 0.000003331 -0.000032658 -0.000012546 22 6 0.000013284 -0.000137016 -0.000047905 23 1 0.000003259 0.000032585 -0.000012530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137016 RMS 0.000050530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095215 RMS 0.000021790 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.07D-06 DEPred=-1.62D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0795D-02 Trust test= 1.28D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00541 0.00627 0.01150 0.01610 Eigenvalues --- 0.01829 0.01965 0.03052 0.03160 0.03711 Eigenvalues --- 0.04263 0.04472 0.04563 0.04892 0.04896 Eigenvalues --- 0.04943 0.04995 0.05487 0.06526 0.06879 Eigenvalues --- 0.07433 0.07566 0.07741 0.07915 0.08385 Eigenvalues --- 0.08443 0.08731 0.09401 0.10155 0.10409 Eigenvalues --- 0.11743 0.12145 0.12734 0.15051 0.16000 Eigenvalues --- 0.16851 0.18530 0.21818 0.24415 0.24964 Eigenvalues --- 0.25498 0.25834 0.27125 0.27988 0.28253 Eigenvalues --- 0.30289 0.32808 0.32849 0.32910 0.33143 Eigenvalues --- 0.33209 0.33322 0.33392 0.33446 0.33905 Eigenvalues --- 0.34450 0.35829 0.35878 0.36235 0.37126 Eigenvalues --- 0.39087 0.39790 0.52607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.63789877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33768 -0.38454 0.03610 0.01074 0.00004 Iteration 1 RMS(Cart)= 0.00073597 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06607 -0.00005 -0.00001 -0.00008 -0.00009 2.06598 R2 2.94249 0.00000 -0.00015 0.00005 -0.00009 2.94239 R3 2.92785 -0.00003 0.00000 -0.00004 -0.00004 2.92781 R4 2.85492 0.00006 -0.00001 0.00018 0.00016 2.85509 R5 2.06607 -0.00005 -0.00001 -0.00008 -0.00009 2.06598 R6 2.94249 0.00000 -0.00015 0.00005 -0.00010 2.94240 R7 2.92785 -0.00003 0.00000 -0.00004 -0.00004 2.92781 R8 2.85492 0.00006 -0.00001 0.00018 0.00016 2.85509 R9 2.07223 -0.00001 0.00000 0.00000 0.00000 2.07223 R10 2.06604 -0.00003 0.00000 -0.00004 -0.00004 2.06600 R11 2.93976 -0.00001 -0.00001 -0.00007 -0.00008 2.93968 R12 2.07223 -0.00001 0.00000 0.00000 0.00000 2.07223 R13 2.06604 -0.00003 0.00000 -0.00004 -0.00004 2.06600 R14 2.93649 -0.00010 -0.00005 -0.00035 -0.00040 2.93609 R15 2.07291 -0.00004 -0.00003 -0.00003 -0.00006 2.07286 R16 2.69309 0.00007 0.00003 0.00001 0.00004 2.69313 R17 2.07888 -0.00005 -0.00014 -0.00001 -0.00015 2.07873 R18 2.07298 -0.00004 -0.00005 -0.00003 -0.00008 2.07290 R19 2.67202 -0.00001 0.00016 -0.00006 0.00010 2.67212 R20 2.67202 -0.00001 0.00016 -0.00006 0.00010 2.67212 R21 2.07291 -0.00004 -0.00003 -0.00003 -0.00006 2.07286 R22 2.69310 0.00007 0.00003 0.00001 0.00004 2.69313 R23 2.05191 0.00003 0.00000 0.00004 0.00005 2.05196 R24 2.52963 -0.00009 0.00001 -0.00011 -0.00010 2.52952 R25 2.05191 0.00003 0.00000 0.00004 0.00005 2.05196 A1 1.93855 -0.00001 -0.00001 0.00000 -0.00001 1.93854 A2 1.91595 0.00000 -0.00005 0.00002 -0.00002 1.91592 A3 1.96498 0.00000 0.00005 -0.00011 -0.00006 1.96492 A4 1.85119 0.00003 0.00010 0.00018 0.00028 1.85148 A5 1.88943 0.00001 0.00009 0.00006 0.00015 1.88958 A6 1.89981 -0.00002 -0.00018 -0.00013 -0.00032 1.89949 A7 1.93855 -0.00001 -0.00001 0.00000 -0.00001 1.93854 A8 1.91595 0.00000 -0.00005 0.00002 -0.00002 1.91592 A9 1.96498 0.00000 0.00005 -0.00011 -0.00006 1.96492 A10 1.85119 0.00003 0.00010 0.00018 0.00028 1.85147 A11 1.88942 0.00001 0.00009 0.00006 0.00015 1.88957 A12 1.89982 -0.00002 -0.00019 -0.00014 -0.00033 1.89950 A13 1.91188 0.00000 -0.00004 0.00006 0.00002 1.91190 A14 1.90640 0.00000 -0.00002 0.00010 0.00008 1.90647 A15 1.90897 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A16 1.86445 0.00000 -0.00011 0.00002 -0.00009 1.86436 A17 1.93453 -0.00001 0.00009 -0.00010 -0.00001 1.93453 A18 1.93699 0.00001 0.00006 -0.00003 0.00004 1.93702 A19 1.90897 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A20 1.91188 0.00000 -0.00004 0.00006 0.00002 1.91190 A21 1.90640 0.00000 -0.00002 0.00009 0.00007 1.90647 A22 1.93453 -0.00001 0.00009 -0.00010 -0.00001 1.93452 A23 1.93699 0.00001 0.00006 -0.00003 0.00003 1.93702 A24 1.86445 0.00000 -0.00010 0.00002 -0.00009 1.86436 A25 1.91132 0.00001 0.00000 0.00002 0.00002 1.91134 A26 1.90757 0.00001 0.00015 0.00004 0.00018 1.90776 A27 1.98563 -0.00002 -0.00035 -0.00009 -0.00045 1.98518 A28 1.95379 -0.00002 -0.00003 -0.00015 -0.00018 1.95361 A29 1.83095 0.00002 0.00007 0.00019 0.00026 1.83121 A30 1.87440 0.00000 0.00016 -0.00001 0.00015 1.87455 A31 1.92034 0.00000 0.00042 -0.00028 0.00014 1.92048 A32 1.92931 0.00000 -0.00026 0.00015 -0.00011 1.92920 A33 1.92930 0.00000 -0.00026 0.00015 -0.00010 1.92920 A34 1.90003 -0.00002 0.00003 -0.00025 -0.00022 1.89981 A35 1.90004 -0.00002 0.00002 -0.00025 -0.00023 1.89981 A36 1.88404 0.00004 0.00005 0.00047 0.00052 1.88456 A37 1.91133 0.00001 0.00000 0.00002 0.00002 1.91134 A38 1.90759 0.00001 0.00014 0.00003 0.00018 1.90776 A39 1.98561 -0.00002 -0.00035 -0.00008 -0.00043 1.98517 A40 1.95379 -0.00002 -0.00003 -0.00015 -0.00018 1.95361 A41 1.83095 0.00002 0.00007 0.00019 0.00026 1.83121 A42 1.87441 0.00000 0.00015 -0.00001 0.00014 1.87455 A43 1.89758 -0.00004 0.00027 -0.00011 0.00015 1.89774 A44 1.89759 -0.00004 0.00027 -0.00011 0.00015 1.89774 A45 2.12169 -0.00002 -0.00010 -0.00002 -0.00012 2.12157 A46 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99732 A47 2.16410 0.00002 0.00011 0.00008 0.00018 2.16429 A48 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99732 A49 2.12169 -0.00002 -0.00010 -0.00002 -0.00012 2.12157 A50 2.16410 0.00002 0.00011 0.00008 0.00018 2.16429 D1 -3.12043 -0.00001 -0.00006 0.00003 -0.00004 -3.12046 D2 1.03923 0.00000 -0.00016 0.00014 -0.00002 1.03921 D3 -0.99732 0.00000 0.00000 0.00002 0.00003 -0.99729 D4 1.08185 -0.00002 -0.00007 -0.00010 -0.00017 1.08168 D5 -1.04168 -0.00001 -0.00016 0.00000 -0.00015 -1.04183 D6 -3.07823 -0.00001 0.00000 -0.00011 -0.00010 -3.07833 D7 -0.95466 -0.00001 0.00005 -0.00007 -0.00002 -0.95468 D8 -3.07819 0.00000 -0.00004 0.00004 0.00000 -3.07819 D9 1.16845 0.00000 0.00012 -0.00007 0.00005 1.16850 D10 3.10411 0.00000 0.00003 -0.00006 -0.00003 3.10409 D11 -1.03293 -0.00001 0.00009 -0.00021 -0.00012 -1.03305 D12 1.06181 -0.00001 0.00016 -0.00026 -0.00010 1.06171 D13 -1.08338 0.00001 0.00006 0.00005 0.00011 -1.08327 D14 1.06276 -0.00001 0.00012 -0.00010 0.00002 1.06278 D15 -3.12568 -0.00001 0.00019 -0.00015 0.00004 -3.12564 D16 0.94614 0.00002 0.00013 0.00015 0.00027 0.94641 D17 3.09228 0.00000 0.00019 -0.00001 0.00018 3.09246 D18 -1.09616 0.00000 0.00026 -0.00005 0.00020 -1.09596 D19 0.01567 0.00000 -0.00016 -0.00001 -0.00017 0.01551 D20 -3.12547 0.00000 0.00001 0.00002 0.00003 -3.12544 D21 -2.13418 0.00001 -0.00025 0.00003 -0.00022 -2.13440 D22 1.00786 0.00001 -0.00008 0.00005 -0.00003 1.00784 D23 2.14416 -0.00001 -0.00032 -0.00014 -0.00046 2.14370 D24 -0.99698 -0.00001 -0.00015 -0.00012 -0.00027 -0.99725 D25 -1.03920 0.00000 0.00014 -0.00015 -0.00001 -1.03920 D26 0.99735 0.00000 -0.00002 -0.00004 -0.00006 0.99730 D27 3.12046 0.00001 0.00005 -0.00004 0.00001 3.12047 D28 1.04171 0.00001 0.00014 -0.00001 0.00013 1.04184 D29 3.07826 0.00001 -0.00002 0.00010 0.00008 3.07834 D30 -1.08183 0.00002 0.00006 0.00009 0.00015 -1.08167 D31 3.07823 0.00000 0.00002 -0.00005 -0.00003 3.07820 D32 -1.16841 0.00000 -0.00014 0.00006 -0.00008 -1.16849 D33 0.95469 0.00001 -0.00006 0.00006 -0.00001 0.95469 D34 -3.10407 0.00000 -0.00005 0.00005 0.00000 -3.10407 D35 1.03298 0.00001 -0.00011 0.00020 0.00009 1.03307 D36 -1.06176 0.00001 -0.00018 0.00024 0.00006 -1.06170 D37 1.08343 -0.00001 -0.00008 -0.00007 -0.00014 1.08328 D38 -1.06271 0.00001 -0.00014 0.00008 -0.00005 -1.06276 D39 3.12574 0.00001 -0.00021 0.00013 -0.00008 3.12566 D40 -0.94609 -0.00002 -0.00015 -0.00016 -0.00031 -0.94639 D41 -3.09222 0.00000 -0.00021 -0.00001 -0.00022 -3.09244 D42 1.09623 0.00000 -0.00028 0.00003 -0.00025 1.09598 D43 3.12548 0.00000 -0.00001 -0.00002 -0.00004 3.12544 D44 -0.01567 0.00000 0.00016 0.00000 0.00016 -0.01550 D45 -1.00786 -0.00001 0.00008 -0.00006 0.00002 -1.00784 D46 2.13418 -0.00001 0.00025 -0.00003 0.00022 2.13440 D47 0.99698 0.00001 0.00015 0.00012 0.00027 0.99725 D48 -2.14417 0.00001 0.00032 0.00015 0.00047 -2.14370 D49 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D50 2.10979 -0.00001 0.00002 0.00000 0.00002 2.10981 D51 -2.10458 -0.00001 -0.00001 -0.00006 -0.00007 -2.10465 D52 -2.10984 0.00001 0.00000 0.00002 0.00002 -2.10982 D53 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 D54 2.06879 0.00000 -0.00002 -0.00005 -0.00007 2.06872 D55 2.10452 0.00001 0.00003 0.00008 0.00012 2.10464 D56 -2.06885 0.00000 0.00005 0.00007 0.00012 -2.06873 D57 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 D58 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 D59 -2.11854 0.00000 -0.00015 0.00006 -0.00009 -2.11863 D60 2.13737 -0.00001 -0.00036 0.00003 -0.00033 2.13704 D61 2.11845 0.00000 0.00018 -0.00003 0.00015 2.11860 D62 -0.00005 0.00000 0.00002 0.00002 0.00003 -0.00002 D63 -2.02733 -0.00001 -0.00019 0.00000 -0.00020 -2.02753 D64 -2.13747 0.00001 0.00039 0.00000 0.00039 -2.13708 D65 2.02721 0.00001 0.00023 0.00004 0.00027 2.02748 D66 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00002 D67 -1.85945 -0.00002 -0.00082 -0.00099 -0.00181 -1.86126 D68 0.22903 -0.00001 -0.00097 -0.00089 -0.00186 0.22717 D69 2.31036 -0.00002 -0.00089 -0.00098 -0.00186 2.30849 D70 1.72988 0.00003 0.00120 0.00199 0.00319 1.73307 D71 -2.44209 0.00001 0.00157 0.00158 0.00315 -2.43893 D72 -0.38219 0.00001 0.00164 0.00141 0.00305 -0.37914 D73 -1.72993 -0.00003 -0.00119 -0.00197 -0.00316 -1.73308 D74 2.44203 -0.00001 -0.00156 -0.00156 -0.00312 2.43892 D75 0.38215 -0.00001 -0.00163 -0.00139 -0.00302 0.37913 D76 1.85955 0.00002 0.00079 0.00096 0.00175 1.86130 D77 -0.22892 0.00001 0.00093 0.00086 0.00179 -0.22713 D78 -2.31025 0.00002 0.00086 0.00094 0.00180 -2.30846 D79 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D80 3.14113 0.00000 -0.00018 -0.00002 -0.00020 3.14093 D81 -3.14113 0.00000 0.00018 0.00003 0.00021 -3.14093 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005658 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-3.346072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732622 -1.294334 -0.115427 2 6 0 -0.732566 1.294341 -0.116141 3 1 0 -0.713531 2.386907 -0.150425 4 1 0 -0.713632 -2.386920 -0.149110 5 6 0 -2.039327 0.778023 0.554822 6 1 0 -2.105627 1.168428 1.577399 7 1 0 -2.902723 1.169385 0.010176 8 6 0 -2.039358 -0.777591 0.555255 9 1 0 -2.105668 -1.167424 1.578050 10 1 0 -2.902773 -1.169222 0.010832 11 6 0 0.434190 0.777076 0.762233 12 6 0 2.342560 -0.000089 -0.276507 13 6 0 0.434163 -0.776635 0.762652 14 1 0 0.335233 1.187083 1.774809 15 1 0 2.242338 -0.000370 -1.371950 16 1 0 3.403060 -0.000038 0.003842 17 1 0 0.335210 -1.186091 1.775452 18 8 0 1.723355 1.143873 0.277933 19 8 0 1.723304 -1.143739 0.278519 20 6 0 -0.625288 -0.669660 -1.486893 21 1 0 -0.554471 -1.277182 -2.384096 22 6 0 -0.625258 0.668906 -1.487262 23 1 0 -0.554415 1.275930 -2.384800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588675 0.000000 3 H 3.681458 1.093270 0.000000 4 H 1.093270 3.681458 4.773828 0.000000 5 C 2.539956 1.557048 2.200822 3.502835 0.000000 6 H 3.288769 2.183856 2.531403 4.190344 1.096574 7 H 3.285579 2.177419 2.510122 4.179090 1.093278 8 C 1.557047 2.539957 3.502835 2.200822 1.555614 9 H 2.183856 3.288765 4.190339 2.531406 2.199127 10 H 2.177419 3.285584 4.179096 2.510121 2.198460 11 C 2.534261 1.549330 2.177559 3.486964 2.482198 12 C 3.340324 3.340309 3.879863 3.879885 4.527416 13 C 1.549329 2.534260 3.486963 2.177558 2.928875 14 H 3.297080 2.174256 2.499202 4.192264 2.700783 15 H 3.479021 3.478993 3.991038 3.991081 4.759307 16 H 4.335124 4.335114 4.761054 4.761067 5.525263 17 H 2.174260 3.297091 4.192276 2.499200 3.314529 18 O 3.483017 2.491884 2.768942 4.311354 3.790553 19 O 2.491876 3.483000 4.311337 2.768940 4.234018 20 C 1.510847 2.397451 3.337145 2.178635 2.874699 21 H 2.275718 3.433376 4.294198 2.500403 3.881482 22 C 2.397451 1.510846 2.178636 3.337145 2.486283 23 H 3.433376 2.275718 2.500404 4.294197 3.330804 6 7 8 9 10 6 H 0.000000 7 H 1.758281 0.000000 8 C 2.199127 2.198460 0.000000 9 H 2.335852 2.924757 1.096574 0.000000 10 H 2.924753 2.338607 1.093278 1.758281 0.000000 11 C 2.695982 3.443034 2.928868 3.301139 3.935480 12 C 4.958706 5.381714 4.527421 4.958708 5.381725 13 C 3.301154 3.935483 2.482201 2.695984 3.443037 14 H 2.448901 3.687628 3.314504 3.397118 4.375897 15 H 5.382337 5.454380 4.759319 5.382348 5.454400 16 H 5.846967 6.413306 5.525266 5.846965 6.413313 17 H 3.397156 4.375920 2.700801 2.448919 3.687642 18 O 4.043553 4.633891 4.234022 4.657662 5.179075 19 O 4.657673 5.179062 3.790551 4.043559 4.633886 20 C 3.867798 3.287859 2.486285 3.439938 2.771225 21 H 4.907192 4.151206 3.330806 4.256391 3.355870 22 C 3.439936 2.771218 2.874702 3.867798 3.287868 23 H 4.256388 3.355862 3.881485 4.907193 4.151218 11 12 13 14 15 11 C 0.000000 12 C 2.307562 0.000000 13 C 1.553712 2.307565 0.000000 14 H 1.096908 3.105903 2.211434 0.000000 15 H 2.903199 1.100019 2.903208 3.866418 0.000000 16 H 3.161211 1.096931 3.161210 3.735926 1.800023 17 H 2.211433 3.105896 1.096909 2.373174 3.866421 18 O 1.425143 1.414024 2.363328 2.041908 2.073825 19 O 2.363330 1.414026 1.425144 3.098122 2.073823 20 C 2.876475 3.274367 2.488842 3.874118 2.946937 21 H 3.885462 3.803379 3.336161 4.915350 3.236794 22 C 2.488847 3.274359 2.876469 3.439790 2.946920 23 H 3.336167 3.803366 3.885456 4.254611 3.236763 16 17 18 19 20 16 H 0.000000 17 H 3.735910 0.000000 18 O 2.050626 3.098102 0.000000 19 O 2.050629 2.041912 2.287612 0.000000 20 C 4.347214 3.439789 3.452482 2.976124 0.000000 21 H 4.795352 4.254606 4.258685 3.506507 1.085850 22 C 4.347209 3.874121 2.976154 3.452450 1.338566 23 H 4.795344 4.915351 3.506540 4.258647 2.143963 21 22 23 21 H 0.000000 22 C 2.143963 0.000000 23 H 2.553111 1.085850 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731148 1.294339 0.107893 2 6 0 -0.731133 -1.294336 0.107939 3 1 0 -0.712289 -2.386912 0.142037 4 1 0 -0.712313 2.386916 0.141953 5 6 0 -2.034473 -0.777824 -0.569498 6 1 0 -2.095602 -1.167964 -1.592498 7 1 0 -2.900621 -1.169313 -0.029330 8 6 0 -2.034479 0.777790 -0.569529 9 1 0 -2.095605 1.167887 -1.592546 10 1 0 -2.900634 1.169294 -0.029383 11 6 0 0.440062 -0.776864 -0.764384 12 6 0 2.343161 0.000002 0.284204 13 6 0 0.440060 0.776848 -0.764402 14 1 0 0.346226 -1.186607 -1.777554 15 1 0 2.237395 0.000002 1.379126 16 1 0 3.405066 0.000007 0.009227 17 1 0 0.346242 1.186566 -1.777584 18 8 0 1.726754 -1.143806 -0.273659 19 8 0 1.726739 1.143806 -0.273655 20 6 0 -0.630766 0.669309 1.479723 21 1 0 -0.564484 1.276598 2.377430 22 6 0 -0.630758 -0.669257 1.479747 23 1 0 -0.564469 -1.276514 2.377475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409999 1.1626837 1.0597080 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903876642 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000088 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492998 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 0.000019808 -0.000031184 0.000067007 2 6 0.000019335 0.000031226 0.000067224 3 1 -0.000000528 -0.000018353 -0.000006690 4 1 -0.000000637 0.000018385 -0.000006677 5 6 -0.000023051 0.000024249 -0.000008182 6 1 0.000004096 -0.000003642 -0.000006062 7 1 0.000013627 -0.000002075 0.000003440 8 6 -0.000023216 -0.000024035 -0.000008033 9 1 0.000004131 0.000003566 -0.000006062 10 1 0.000013656 0.000002062 0.000003445 11 6 -0.000060874 -0.000058792 0.000012204 12 6 -0.000015303 -0.000000286 0.000072845 13 6 -0.000060855 0.000058636 0.000011769 14 1 -0.000008761 -0.000012509 -0.000006041 15 1 0.000014328 0.000000128 0.000000462 16 1 0.000017668 -0.000000104 -0.000026850 17 1 -0.000008808 0.000012367 -0.000006127 18 8 0.000045585 -0.000019350 -0.000049062 19 8 0.000045892 0.000019782 -0.000048409 20 6 0.000001282 0.000053577 -0.000024956 21 1 0.000000493 -0.000012289 -0.000005128 22 6 0.000001611 -0.000053652 -0.000024980 23 1 0.000000520 0.000012296 -0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072845 RMS 0.000028067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059769 RMS 0.000011872 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.37D-07 DEPred=-3.35D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.04D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00482 0.00626 0.01148 0.01610 Eigenvalues --- 0.01829 0.01965 0.03020 0.03159 0.03711 Eigenvalues --- 0.04263 0.04471 0.04512 0.04894 0.04896 Eigenvalues --- 0.04943 0.04992 0.05509 0.06526 0.06856 Eigenvalues --- 0.07515 0.07567 0.07741 0.07961 0.08388 Eigenvalues --- 0.08455 0.08711 0.09807 0.10157 0.10339 Eigenvalues --- 0.11746 0.12148 0.12388 0.14658 0.16000 Eigenvalues --- 0.16849 0.18532 0.20581 0.24963 0.24989 Eigenvalues --- 0.25498 0.25977 0.26985 0.27988 0.28232 Eigenvalues --- 0.30149 0.32808 0.32854 0.32910 0.33119 Eigenvalues --- 0.33209 0.33283 0.33370 0.33392 0.33906 Eigenvalues --- 0.34686 0.35332 0.35837 0.36235 0.36377 Eigenvalues --- 0.39093 0.39407 0.51242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.46341434D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16459 -0.07484 -0.17442 0.07965 0.00501 Iteration 1 RMS(Cart)= 0.00016750 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 -0.00002 -0.00005 -0.00001 -0.00006 2.06592 R2 2.94239 0.00000 -0.00002 0.00000 -0.00002 2.94237 R3 2.92781 -0.00002 -0.00005 -0.00006 -0.00011 2.92770 R4 2.85509 0.00003 0.00009 0.00005 0.00014 2.85522 R5 2.06598 -0.00002 -0.00005 -0.00001 -0.00006 2.06592 R6 2.94240 0.00000 -0.00002 0.00000 -0.00002 2.94237 R7 2.92781 -0.00002 -0.00005 -0.00006 -0.00011 2.92770 R8 2.85509 0.00003 0.00009 0.00005 0.00014 2.85522 R9 2.07223 -0.00001 -0.00001 0.00000 -0.00002 2.07221 R10 2.06600 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R11 2.93968 0.00001 0.00000 0.00006 0.00006 2.93974 R12 2.07223 -0.00001 -0.00001 0.00000 -0.00002 2.07221 R13 2.06600 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R14 2.93609 -0.00006 -0.00020 -0.00009 -0.00029 2.93580 R15 2.07286 -0.00001 -0.00006 0.00003 -0.00003 2.07283 R16 2.69313 0.00006 0.00013 0.00003 0.00016 2.69329 R17 2.07873 0.00000 -0.00010 0.00010 -0.00001 2.07873 R18 2.07290 0.00001 -0.00005 0.00008 0.00003 2.07293 R19 2.67212 -0.00002 0.00004 -0.00010 -0.00005 2.67206 R20 2.67212 -0.00003 0.00004 -0.00010 -0.00006 2.67207 R21 2.07286 -0.00001 -0.00006 0.00003 -0.00003 2.07283 R22 2.69313 0.00006 0.00013 0.00003 0.00015 2.69329 R23 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 R24 2.52952 -0.00003 -0.00004 -0.00002 -0.00006 2.52946 R25 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 A1 1.93854 0.00000 -0.00001 0.00004 0.00002 1.93857 A2 1.91592 0.00001 0.00001 0.00004 0.00005 1.91597 A3 1.96492 0.00000 -0.00002 -0.00004 -0.00006 1.96486 A4 1.85148 0.00000 0.00009 0.00000 0.00010 1.85157 A5 1.88958 0.00000 -0.00002 0.00000 -0.00002 1.88956 A6 1.89949 -0.00001 -0.00003 -0.00005 -0.00008 1.89941 A7 1.93854 0.00000 -0.00001 0.00004 0.00003 1.93857 A8 1.91592 0.00001 0.00001 0.00004 0.00005 1.91597 A9 1.96492 0.00000 -0.00002 -0.00004 -0.00006 1.96486 A10 1.85147 0.00000 0.00009 0.00001 0.00010 1.85157 A11 1.88957 0.00000 -0.00002 0.00000 -0.00002 1.88956 A12 1.89950 -0.00001 -0.00004 -0.00005 -0.00009 1.89941 A13 1.91190 0.00000 -0.00003 0.00001 -0.00002 1.91188 A14 1.90647 0.00000 0.00002 -0.00004 -0.00002 1.90645 A15 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A16 1.86436 0.00000 -0.00003 0.00005 0.00002 1.86438 A17 1.93453 0.00000 0.00001 -0.00003 -0.00002 1.93451 A18 1.93702 0.00001 0.00004 0.00001 0.00005 1.93707 A19 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A20 1.91190 0.00000 -0.00003 0.00001 -0.00002 1.91188 A21 1.90647 0.00000 0.00002 -0.00004 -0.00002 1.90645 A22 1.93452 0.00000 0.00001 -0.00003 -0.00002 1.93451 A23 1.93702 0.00001 0.00004 0.00001 0.00005 1.93707 A24 1.86436 0.00000 -0.00003 0.00005 0.00002 1.86438 A25 1.91134 0.00001 0.00002 0.00003 0.00006 1.91140 A26 1.90776 -0.00001 0.00002 -0.00001 0.00000 1.90776 A27 1.98518 0.00000 -0.00001 -0.00011 -0.00012 1.98506 A28 1.95361 0.00000 -0.00009 0.00001 -0.00009 1.95352 A29 1.83121 -0.00001 0.00005 -0.00001 0.00004 1.83126 A30 1.87455 0.00001 0.00001 0.00009 0.00010 1.87465 A31 1.92048 -0.00002 0.00005 -0.00025 -0.00019 1.92028 A32 1.92920 0.00000 -0.00009 0.00001 -0.00008 1.92912 A33 1.92920 0.00000 -0.00009 0.00001 -0.00007 1.92912 A34 1.89981 0.00002 0.00003 0.00011 0.00014 1.89995 A35 1.89981 0.00002 0.00003 0.00011 0.00014 1.89995 A36 1.88456 -0.00001 0.00005 0.00001 0.00007 1.88463 A37 1.91134 0.00001 0.00002 0.00003 0.00005 1.91140 A38 1.90776 -0.00001 0.00002 -0.00001 0.00000 1.90776 A39 1.98517 0.00000 -0.00001 -0.00011 -0.00012 1.98506 A40 1.95361 0.00000 -0.00009 0.00001 -0.00009 1.95352 A41 1.83121 -0.00001 0.00005 -0.00001 0.00004 1.83126 A42 1.87455 0.00001 0.00001 0.00009 0.00010 1.87466 A43 1.89774 0.00001 0.00003 0.00007 0.00010 1.89783 A44 1.89774 0.00001 0.00003 0.00007 0.00009 1.89783 A45 2.12157 -0.00001 -0.00007 0.00001 -0.00007 2.12151 A46 1.99732 0.00000 -0.00003 0.00001 -0.00002 1.99730 A47 2.16429 0.00001 0.00010 -0.00001 0.00009 2.16438 A48 1.99732 0.00000 -0.00003 0.00001 -0.00002 1.99730 A49 2.12157 -0.00001 -0.00007 0.00001 -0.00007 2.12151 A50 2.16429 0.00001 0.00010 -0.00001 0.00009 2.16438 D1 -3.12046 0.00000 -0.00001 0.00003 0.00002 -3.12044 D2 1.03921 0.00000 0.00001 0.00006 0.00006 1.03927 D3 -0.99729 0.00000 0.00004 0.00002 0.00006 -0.99723 D4 1.08168 -0.00001 -0.00007 -0.00004 -0.00011 1.08157 D5 -1.04183 0.00000 -0.00005 -0.00002 -0.00007 -1.04190 D6 -3.07833 0.00000 -0.00001 -0.00006 -0.00007 -3.07840 D7 -0.95468 -0.00001 -0.00006 0.00001 -0.00005 -0.95473 D8 -3.07819 0.00000 -0.00005 0.00004 -0.00001 -3.07820 D9 1.16850 0.00000 -0.00001 -0.00001 -0.00002 1.16848 D10 3.10409 0.00000 -0.00001 -0.00005 -0.00006 3.10403 D11 -1.03305 0.00000 -0.00010 -0.00003 -0.00013 -1.03319 D12 1.06171 0.00000 -0.00008 0.00001 -0.00008 1.06164 D13 -1.08327 0.00000 0.00004 0.00002 0.00005 -1.08321 D14 1.06278 0.00000 -0.00006 0.00004 -0.00002 1.06276 D15 -3.12564 0.00000 -0.00004 0.00007 0.00003 -3.12560 D16 0.94641 0.00000 0.00004 0.00000 0.00004 0.94646 D17 3.09246 0.00000 -0.00005 0.00002 -0.00003 3.09243 D18 -1.09596 0.00000 -0.00003 0.00006 0.00002 -1.09594 D19 0.01551 0.00000 -0.00005 0.00009 0.00004 0.01554 D20 -3.12544 0.00000 0.00001 0.00002 0.00003 -3.12541 D21 -2.13440 0.00000 0.00000 0.00006 0.00006 -2.13434 D22 1.00784 0.00001 0.00006 -0.00001 0.00005 1.00789 D23 2.14370 0.00000 -0.00008 0.00008 0.00000 2.14369 D24 -0.99725 0.00001 -0.00002 0.00001 -0.00001 -0.99726 D25 -1.03920 0.00000 -0.00001 -0.00006 -0.00007 -1.03927 D26 0.99730 0.00000 -0.00005 -0.00002 -0.00006 0.99723 D27 3.12047 0.00000 0.00001 -0.00003 -0.00002 3.12045 D28 1.04184 0.00000 0.00005 0.00001 0.00006 1.04190 D29 3.07834 0.00000 0.00001 0.00006 0.00007 3.07841 D30 -1.08167 0.00001 0.00006 0.00004 0.00011 -1.08157 D31 3.07820 0.00000 0.00004 -0.00004 0.00001 3.07820 D32 -1.16849 0.00000 0.00001 0.00000 0.00001 -1.16848 D33 0.95469 0.00001 0.00006 -0.00001 0.00005 0.95473 D34 -3.10407 0.00000 0.00000 0.00005 0.00005 -3.10402 D35 1.03307 0.00000 0.00010 0.00003 0.00012 1.03319 D36 -1.06170 0.00000 0.00008 -0.00001 0.00007 -1.06163 D37 1.08328 0.00000 -0.00004 -0.00002 -0.00006 1.08322 D38 -1.06276 0.00000 0.00005 -0.00004 0.00001 -1.06275 D39 3.12566 0.00000 0.00003 -0.00008 -0.00005 3.12561 D40 -0.94639 0.00000 -0.00005 -0.00001 -0.00005 -0.94645 D41 -3.09244 0.00000 0.00005 -0.00003 0.00002 -3.09242 D42 1.09598 0.00000 0.00003 -0.00006 -0.00004 1.09594 D43 3.12544 0.00000 -0.00001 -0.00002 -0.00003 3.12541 D44 -0.01550 0.00000 0.00005 -0.00009 -0.00004 -0.01554 D45 -1.00784 -0.00001 -0.00006 0.00001 -0.00005 -1.00789 D46 2.13440 0.00000 0.00000 -0.00006 -0.00006 2.13434 D47 0.99725 -0.00001 0.00002 -0.00001 0.00001 0.99726 D48 -2.14370 0.00000 0.00008 -0.00008 0.00000 -2.14370 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10981 0.00000 -0.00004 -0.00001 -0.00004 2.10976 D51 -2.10465 0.00000 -0.00003 0.00004 0.00001 -2.10464 D52 -2.10982 0.00000 0.00004 0.00001 0.00005 -2.10977 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.06872 0.00000 0.00000 0.00005 0.00005 2.06878 D55 2.10464 0.00000 0.00004 -0.00004 0.00000 2.10464 D56 -2.06873 0.00000 0.00000 -0.00005 -0.00005 -2.06878 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D59 -2.11863 0.00000 0.00003 0.00000 0.00003 -2.11860 D60 2.13704 0.00000 0.00004 -0.00011 -0.00007 2.13697 D61 2.11860 0.00000 -0.00002 0.00001 -0.00001 2.11859 D62 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D63 -2.02753 0.00000 0.00001 -0.00010 -0.00009 -2.02762 D64 -2.13708 0.00000 -0.00003 0.00012 0.00010 -2.13698 D65 2.02748 0.00000 0.00000 0.00011 0.00012 2.02760 D66 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D67 -1.86126 -0.00001 -0.00036 -0.00015 -0.00051 -1.86177 D68 0.22717 0.00000 -0.00030 -0.00017 -0.00048 0.22669 D69 2.30849 -0.00001 -0.00038 -0.00013 -0.00051 2.30799 D70 1.73307 0.00000 0.00038 0.00032 0.00070 1.73377 D71 -2.43893 -0.00001 0.00042 0.00009 0.00051 -2.43842 D72 -0.37914 0.00001 0.00051 0.00029 0.00080 -0.37835 D73 -1.73308 0.00000 -0.00038 -0.00031 -0.00069 -1.73378 D74 2.43892 0.00001 -0.00041 -0.00009 -0.00050 2.43842 D75 0.37913 -0.00001 -0.00050 -0.00028 -0.00078 0.37834 D76 1.86130 0.00001 0.00035 0.00014 0.00049 1.86178 D77 -0.22713 0.00000 0.00029 0.00016 0.00045 -0.22668 D78 -2.30846 0.00001 0.00037 0.00012 0.00049 -2.30797 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14093 0.00000 -0.00006 0.00007 0.00001 3.14093 D81 -3.14093 0.00000 0.00007 -0.00007 -0.00001 -3.14094 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-5.592985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,8) 1.557 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,5) 1.557 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5493 -DE/DX = 0.0 ! ! R8 R(2,22) 1.5108 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5556 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0966 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5537 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.0969 -DE/DX = 0.0 ! ! R16 R(11,18) 1.4251 -DE/DX = 0.0001 ! ! R17 R(12,15) 1.1 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0969 -DE/DX = 0.0 ! ! R19 R(12,18) 1.414 -DE/DX = 0.0 ! ! R20 R(12,19) 1.414 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0969 -DE/DX = 0.0 ! ! R22 R(13,19) 1.4251 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0859 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3386 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0859 -DE/DX = 0.0 ! ! A1 A(4,1,8) 111.0704 -DE/DX = 0.0 ! ! A2 A(4,1,13) 109.7743 -DE/DX = 0.0 ! ! A3 A(4,1,20) 112.5817 -DE/DX = 0.0 ! ! A4 A(8,1,13) 106.0818 -DE/DX = 0.0 ! ! A5 A(8,1,20) 108.2647 -DE/DX = 0.0 ! ! A6 A(13,1,20) 108.8328 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.0703 -DE/DX = 0.0 ! ! A8 A(3,2,11) 109.7743 -DE/DX = 0.0 ! ! A9 A(3,2,22) 112.5817 -DE/DX = 0.0 ! ! A10 A(5,2,11) 106.0815 -DE/DX = 0.0 ! ! A11 A(5,2,22) 108.2646 -DE/DX = 0.0 ! ! A12 A(11,2,22) 108.8331 -DE/DX = 0.0 ! ! A13 A(2,5,6) 109.5437 -DE/DX = 0.0 ! ! A14 A(2,5,7) 109.2329 -DE/DX = 0.0 ! ! A15 A(2,5,8) 109.3743 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.82 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.8401 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.9832 -DE/DX = 0.0 ! ! A19 A(1,8,5) 109.3742 -DE/DX = 0.0 ! ! A20 A(1,8,9) 109.5437 -DE/DX = 0.0 ! ! A21 A(1,8,10) 109.2329 -DE/DX = 0.0 ! ! A22 A(5,8,9) 110.8401 -DE/DX = 0.0 ! ! A23 A(5,8,10) 110.9832 -DE/DX = 0.0 ! ! A24 A(9,8,10) 106.82 -DE/DX = 0.0 ! ! A25 A(2,11,13) 109.5119 -DE/DX = 0.0 ! ! A26 A(2,11,14) 109.3064 -DE/DX = 0.0 ! ! A27 A(2,11,18) 113.7427 -DE/DX = 0.0 ! ! A28 A(13,11,14) 111.9337 -DE/DX = 0.0 ! ! A29 A(13,11,18) 104.9207 -DE/DX = 0.0 ! ! A30 A(14,11,18) 107.4038 -DE/DX = 0.0 ! ! A31 A(15,12,16) 110.0351 -DE/DX = 0.0 ! ! A32 A(15,12,18) 110.535 -DE/DX = 0.0 ! ! A33 A(15,12,19) 110.5348 -DE/DX = 0.0 ! ! A34 A(16,12,18) 108.8511 -DE/DX = 0.0 ! ! A35 A(16,12,19) 108.8513 -DE/DX = 0.0 ! ! A36 A(18,12,19) 107.9774 -DE/DX = 0.0 ! ! A37 A(1,13,11) 109.512 -DE/DX = 0.0 ! ! A38 A(1,13,17) 109.3067 -DE/DX = 0.0 ! ! A39 A(1,13,19) 113.7421 -DE/DX = 0.0 ! ! A40 A(11,13,17) 111.9336 -DE/DX = 0.0 ! ! A41 A(11,13,19) 104.9208 -DE/DX = 0.0 ! ! A42 A(17,13,19) 107.404 -DE/DX = 0.0 ! ! A43 A(11,18,12) 108.7323 -DE/DX = 0.0 ! ! A44 A(12,19,13) 108.7324 -DE/DX = 0.0 ! ! A45 A(1,20,21) 121.5571 -DE/DX = 0.0 ! ! A46 A(1,20,22) 114.4382 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0046 -DE/DX = 0.0 ! ! A48 A(2,22,20) 114.4382 -DE/DX = 0.0 ! ! A49 A(2,22,23) 121.5572 -DE/DX = 0.0 ! ! A50 A(20,22,23) 124.0046 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) -178.7894 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 59.5423 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -57.1406 -DE/DX = 0.0 ! ! D4 D(13,1,8,5) 61.9756 -DE/DX = 0.0 ! ! D5 D(13,1,8,9) -59.6926 -DE/DX = 0.0 ! ! D6 D(13,1,8,10) -176.3755 -DE/DX = 0.0 ! ! D7 D(20,1,8,5) -54.699 -DE/DX = 0.0 ! ! D8 D(20,1,8,9) -176.3672 -DE/DX = 0.0 ! ! D9 D(20,1,8,10) 66.9499 -DE/DX = 0.0 ! ! D10 D(4,1,13,11) 177.851 -DE/DX = 0.0 ! ! D11 D(4,1,13,17) -59.1896 -DE/DX = 0.0 ! ! D12 D(4,1,13,19) 60.8318 -DE/DX = 0.0 ! ! D13 D(8,1,13,11) -62.0665 -DE/DX = 0.0 ! ! D14 D(8,1,13,17) 60.8928 -DE/DX = 0.0 ! ! D15 D(8,1,13,19) -179.0858 -DE/DX = 0.0 ! ! D16 D(20,1,13,11) 54.2255 -DE/DX = 0.0 ! ! D17 D(20,1,13,17) 177.1849 -DE/DX = 0.0 ! ! D18 D(20,1,13,19) -62.7937 -DE/DX = 0.0 ! ! D19 D(4,1,20,21) 0.8884 -DE/DX = 0.0 ! ! D20 D(4,1,20,22) -179.0745 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -122.2921 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 57.7449 -DE/DX = 0.0 ! ! D23 D(13,1,20,21) 122.8247 -DE/DX = 0.0 ! ! D24 D(13,1,20,22) -57.1383 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -59.5419 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 57.141 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) 178.7898 -DE/DX = 0.0 ! ! D28 D(11,2,5,6) 59.6929 -DE/DX = 0.0 ! ! D29 D(11,2,5,7) 176.3758 -DE/DX = 0.0 ! ! D30 D(11,2,5,8) -61.9754 -DE/DX = 0.0 ! ! D31 D(22,2,5,6) 176.3677 -DE/DX = 0.0 ! ! D32 D(22,2,5,7) -66.9494 -DE/DX = 0.0 ! ! D33 D(22,2,5,8) 54.6994 -DE/DX = 0.0 ! ! D34 D(3,2,11,13) -177.8502 -DE/DX = 0.0 ! ! D35 D(3,2,11,14) 59.1905 -DE/DX = 0.0 ! ! D36 D(3,2,11,18) -60.8308 -DE/DX = 0.0 ! ! D37 D(5,2,11,13) 62.0675 -DE/DX = 0.0 ! ! D38 D(5,2,11,14) -60.8917 -DE/DX = 0.0 ! ! D39 D(5,2,11,18) 179.087 -DE/DX = 0.0 ! ! D40 D(22,2,11,13) -54.2244 -DE/DX = 0.0 ! ! D41 D(22,2,11,14) -177.1837 -DE/DX = 0.0 ! ! D42 D(22,2,11,18) 62.795 -DE/DX = 0.0 ! ! D43 D(3,2,22,20) 179.0747 -DE/DX = 0.0 ! ! D44 D(3,2,22,23) -0.8884 -DE/DX = 0.0 ! ! D45 D(5,2,22,20) -57.7449 -DE/DX = 0.0 ! ! D46 D(5,2,22,23) 122.2921 -DE/DX = 0.0 ! ! D47 D(11,2,22,20) 57.1381 -DE/DX = 0.0 ! ! D48 D(11,2,22,23) -122.825 -DE/DX = 0.0 ! ! D49 D(2,5,8,1) -0.0003 -DE/DX = 0.0 ! ! D50 D(2,5,8,9) 120.883 -DE/DX = 0.0 ! ! D51 D(2,5,8,10) -120.5876 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -120.8837 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) -0.0003 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) 118.529 -DE/DX = 0.0 ! ! D55 D(7,5,8,1) 120.587 -DE/DX = 0.0 ! ! D56 D(7,5,8,9) -118.5297 -DE/DX = 0.0 ! ! D57 D(7,5,8,10) -0.0004 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.0008 -DE/DX = 0.0 ! ! D59 D(2,11,13,17) -121.3887 -DE/DX = 0.0 ! ! D60 D(2,11,13,19) 122.4436 -DE/DX = 0.0 ! ! D61 D(14,11,13,1) 121.3869 -DE/DX = 0.0 ! ! D62 D(14,11,13,17) -0.0011 -DE/DX = 0.0 ! ! D63 D(14,11,13,19) -116.1687 -DE/DX = 0.0 ! ! D64 D(18,11,13,1) -122.4457 -DE/DX = 0.0 ! ! D65 D(18,11,13,17) 116.1663 -DE/DX = 0.0 ! ! D66 D(18,11,13,19) -0.0014 -DE/DX = 0.0 ! ! D67 D(2,11,18,12) -106.6424 -DE/DX = 0.0 ! ! D68 D(13,11,18,12) 13.0159 -DE/DX = 0.0 ! ! D69 D(14,11,18,12) 132.267 -DE/DX = 0.0 ! ! D70 D(15,12,18,11) 99.2973 -DE/DX = 0.0 ! ! D71 D(16,12,18,11) -139.7407 -DE/DX = 0.0 ! ! D72 D(19,12,18,11) -21.7234 -DE/DX = 0.0 ! ! D73 D(15,12,19,13) -99.2985 -DE/DX = 0.0 ! ! D74 D(16,12,19,13) 139.7396 -DE/DX = 0.0 ! ! D75 D(18,12,19,13) 21.7224 -DE/DX = 0.0 ! ! D76 D(1,13,19,12) 106.6444 -DE/DX = 0.0 ! ! D77 D(11,13,19,12) -13.0137 -DE/DX = 0.0 ! ! D78 D(17,13,19,12) -132.2648 -DE/DX = 0.0 ! ! D79 D(1,20,22,2) -0.0001 -DE/DX = 0.0 ! ! D80 D(1,20,22,23) 179.962 -DE/DX = 0.0 ! ! D81 D(21,20,22,2) -179.962 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732622 -1.294334 -0.115427 2 6 0 -0.732566 1.294341 -0.116141 3 1 0 -0.713531 2.386907 -0.150425 4 1 0 -0.713632 -2.386920 -0.149110 5 6 0 -2.039327 0.778023 0.554822 6 1 0 -2.105627 1.168428 1.577399 7 1 0 -2.902723 1.169385 0.010176 8 6 0 -2.039358 -0.777591 0.555255 9 1 0 -2.105668 -1.167424 1.578050 10 1 0 -2.902773 -1.169222 0.010832 11 6 0 0.434190 0.777076 0.762233 12 6 0 2.342560 -0.000089 -0.276507 13 6 0 0.434163 -0.776635 0.762652 14 1 0 0.335233 1.187083 1.774809 15 1 0 2.242338 -0.000370 -1.371950 16 1 0 3.403060 -0.000038 0.003842 17 1 0 0.335210 -1.186091 1.775452 18 8 0 1.723355 1.143873 0.277933 19 8 0 1.723304 -1.143739 0.278519 20 6 0 -0.625288 -0.669660 -1.486893 21 1 0 -0.554471 -1.277182 -2.384096 22 6 0 -0.625258 0.668906 -1.487262 23 1 0 -0.554415 1.275930 -2.384800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588675 0.000000 3 H 3.681458 1.093270 0.000000 4 H 1.093270 3.681458 4.773828 0.000000 5 C 2.539956 1.557048 2.200822 3.502835 0.000000 6 H 3.288769 2.183856 2.531403 4.190344 1.096574 7 H 3.285579 2.177419 2.510122 4.179090 1.093278 8 C 1.557047 2.539957 3.502835 2.200822 1.555614 9 H 2.183856 3.288765 4.190339 2.531406 2.199127 10 H 2.177419 3.285584 4.179096 2.510121 2.198460 11 C 2.534261 1.549330 2.177559 3.486964 2.482198 12 C 3.340324 3.340309 3.879863 3.879885 4.527416 13 C 1.549329 2.534260 3.486963 2.177558 2.928875 14 H 3.297080 2.174256 2.499202 4.192264 2.700783 15 H 3.479021 3.478993 3.991038 3.991081 4.759307 16 H 4.335124 4.335114 4.761054 4.761067 5.525263 17 H 2.174260 3.297091 4.192276 2.499200 3.314529 18 O 3.483017 2.491884 2.768942 4.311354 3.790553 19 O 2.491876 3.483000 4.311337 2.768940 4.234018 20 C 1.510847 2.397451 3.337145 2.178635 2.874699 21 H 2.275718 3.433376 4.294198 2.500403 3.881482 22 C 2.397451 1.510846 2.178636 3.337145 2.486283 23 H 3.433376 2.275718 2.500404 4.294197 3.330804 6 7 8 9 10 6 H 0.000000 7 H 1.758281 0.000000 8 C 2.199127 2.198460 0.000000 9 H 2.335852 2.924757 1.096574 0.000000 10 H 2.924753 2.338607 1.093278 1.758281 0.000000 11 C 2.695982 3.443034 2.928868 3.301139 3.935480 12 C 4.958706 5.381714 4.527421 4.958708 5.381725 13 C 3.301154 3.935483 2.482201 2.695984 3.443037 14 H 2.448901 3.687628 3.314504 3.397118 4.375897 15 H 5.382337 5.454380 4.759319 5.382348 5.454400 16 H 5.846967 6.413306 5.525266 5.846965 6.413313 17 H 3.397156 4.375920 2.700801 2.448919 3.687642 18 O 4.043553 4.633891 4.234022 4.657662 5.179075 19 O 4.657673 5.179062 3.790551 4.043559 4.633886 20 C 3.867798 3.287859 2.486285 3.439938 2.771225 21 H 4.907192 4.151206 3.330806 4.256391 3.355870 22 C 3.439936 2.771218 2.874702 3.867798 3.287868 23 H 4.256388 3.355862 3.881485 4.907193 4.151218 11 12 13 14 15 11 C 0.000000 12 C 2.307562 0.000000 13 C 1.553712 2.307565 0.000000 14 H 1.096908 3.105903 2.211434 0.000000 15 H 2.903199 1.100019 2.903208 3.866418 0.000000 16 H 3.161211 1.096931 3.161210 3.735926 1.800023 17 H 2.211433 3.105896 1.096909 2.373174 3.866421 18 O 1.425143 1.414024 2.363328 2.041908 2.073825 19 O 2.363330 1.414026 1.425144 3.098122 2.073823 20 C 2.876475 3.274367 2.488842 3.874118 2.946937 21 H 3.885462 3.803379 3.336161 4.915350 3.236794 22 C 2.488847 3.274359 2.876469 3.439790 2.946920 23 H 3.336167 3.803366 3.885456 4.254611 3.236763 16 17 18 19 20 16 H 0.000000 17 H 3.735910 0.000000 18 O 2.050626 3.098102 0.000000 19 O 2.050629 2.041912 2.287612 0.000000 20 C 4.347214 3.439789 3.452482 2.976124 0.000000 21 H 4.795352 4.254606 4.258685 3.506507 1.085850 22 C 4.347209 3.874121 2.976154 3.452450 1.338566 23 H 4.795344 4.915351 3.506540 4.258647 2.143963 21 22 23 21 H 0.000000 22 C 2.143963 0.000000 23 H 2.553111 1.085850 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731148 1.294339 0.107893 2 6 0 -0.731133 -1.294336 0.107939 3 1 0 -0.712289 -2.386912 0.142037 4 1 0 -0.712313 2.386916 0.141953 5 6 0 -2.034473 -0.777824 -0.569498 6 1 0 -2.095602 -1.167964 -1.592498 7 1 0 -2.900621 -1.169313 -0.029330 8 6 0 -2.034479 0.777790 -0.569529 9 1 0 -2.095605 1.167887 -1.592546 10 1 0 -2.900634 1.169294 -0.029383 11 6 0 0.440062 -0.776864 -0.764384 12 6 0 2.343161 0.000002 0.284204 13 6 0 0.440060 0.776848 -0.764402 14 1 0 0.346226 -1.186607 -1.777554 15 1 0 2.237395 0.000002 1.379126 16 1 0 3.405066 0.000007 0.009227 17 1 0 0.346242 1.186566 -1.777584 18 8 0 1.726754 -1.143806 -0.273659 19 8 0 1.726739 1.143806 -0.273655 20 6 0 -0.630766 0.669309 1.479723 21 1 0 -0.564484 1.276598 2.377430 22 6 0 -0.630758 -0.669257 1.479747 23 1 0 -0.564469 -1.276514 2.377475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409999 1.1626837 1.0597080 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75104 -0.74240 -0.63939 -0.61369 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49683 -0.48261 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39963 Alpha occ. eigenvalues -- -0.39236 -0.38013 -0.37732 -0.34884 -0.34464 Alpha occ. eigenvalues -- -0.32567 -0.30881 -0.30208 -0.26241 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01652 0.07618 0.09725 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14534 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16480 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21099 0.22346 0.22813 0.23742 0.23951 Alpha virt. eigenvalues -- 0.25608 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52356 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55955 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63372 0.63720 0.65147 Alpha virt. eigenvalues -- 0.67810 0.68372 0.69701 0.72238 0.74457 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81951 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83969 0.84306 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87784 0.88197 0.90557 0.91704 Alpha virt. eigenvalues -- 0.93043 0.93923 0.95279 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04393 1.07449 1.09902 1.12512 1.15948 Alpha virt. eigenvalues -- 1.18571 1.20357 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36656 1.37521 1.43004 1.45285 1.46487 Alpha virt. eigenvalues -- 1.52168 1.52181 1.61264 1.61896 1.63150 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68290 1.70679 1.71447 Alpha virt. eigenvalues -- 1.74744 1.76993 1.77655 1.79041 1.83583 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96107 1.96211 1.97199 1.97361 Alpha virt. eigenvalues -- 2.00424 2.01762 2.04343 2.04713 2.06655 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12015 2.17460 2.19234 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24029 2.27506 2.29316 Alpha virt. eigenvalues -- 2.31992 2.34471 2.35502 2.35718 2.37537 Alpha virt. eigenvalues -- 2.40451 2.41225 2.44528 2.44857 2.47513 Alpha virt. eigenvalues -- 2.48833 2.48935 2.52983 2.55294 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59798 2.60383 2.62417 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73637 Alpha virt. eigenvalues -- 2.76348 2.77595 2.78016 2.79168 2.80526 Alpha virt. eigenvalues -- 2.83741 2.83792 2.89846 2.91975 2.92613 Alpha virt. eigenvalues -- 2.94270 2.96849 3.01813 3.02578 3.09964 Alpha virt. eigenvalues -- 3.23780 3.24196 3.26788 3.28067 3.32414 Alpha virt. eigenvalues -- 3.36584 3.40749 3.42087 3.43590 3.43804 Alpha virt. eigenvalues -- 3.46298 3.54863 3.68317 4.06978 4.30856 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56300 4.61651 Alpha virt. eigenvalues -- 4.71135 4.78725 4.85253 5.18244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048924 0.006707 0.000027 0.379794 -0.045522 0.001110 2 C 0.006707 5.048925 0.379794 0.000027 0.328231 -0.035407 3 H 0.000027 0.379794 0.639442 0.000000 -0.035505 -0.002121 4 H 0.379794 0.000027 0.000000 0.639442 0.005417 -0.000165 5 C -0.045522 0.328231 -0.035505 0.005417 5.002840 0.369313 6 H 0.001110 -0.035407 -0.002121 -0.000165 0.369313 0.641251 7 H 0.001554 -0.025166 -0.003025 -0.000139 0.375628 -0.037595 8 C 0.328232 -0.045522 0.005417 -0.035505 0.353448 -0.032464 9 H -0.035407 0.001110 -0.000165 -0.002121 -0.032464 -0.010266 10 H -0.025165 0.001554 -0.000139 -0.003025 -0.030843 0.004505 11 C -0.049709 0.340967 -0.036909 0.005618 -0.034681 -0.006181 12 C 0.000199 0.000199 -0.000354 -0.000354 -0.000023 -0.000009 13 C 0.340968 -0.049709 0.005618 -0.036909 -0.015515 0.001464 14 H 0.002702 -0.063469 -0.004412 -0.000200 -0.001055 0.006516 15 H 0.002629 0.002629 0.000095 0.000095 -0.000089 -0.000003 16 H -0.000425 -0.000425 -0.000004 -0.000004 0.000014 0.000000 17 H -0.063468 0.002702 -0.000200 -0.004412 0.000629 -0.000434 18 O 0.000160 -0.050363 0.000292 -0.000067 0.002762 0.000072 19 O -0.050364 0.000159 -0.000067 0.000292 0.000232 0.000001 20 C 0.359012 -0.048447 0.006468 -0.036536 -0.030044 0.001049 21 H -0.041205 0.005272 -0.000142 -0.006249 -0.000059 0.000019 22 C -0.048447 0.359013 -0.036536 0.006468 -0.032249 0.005070 23 H 0.005272 -0.041205 -0.006249 -0.000142 0.002771 -0.000182 7 8 9 10 11 12 1 C 0.001554 0.328232 -0.035407 -0.025165 -0.049709 0.000199 2 C -0.025166 -0.045522 0.001110 0.001554 0.340967 0.000199 3 H -0.003025 0.005417 -0.000165 -0.000139 -0.036909 -0.000354 4 H -0.000139 -0.035505 -0.002121 -0.003025 0.005618 -0.000354 5 C 0.375628 0.353448 -0.032464 -0.030843 -0.034681 -0.000023 6 H -0.037595 -0.032464 -0.010266 0.004505 -0.006181 -0.000009 7 H 0.620859 -0.030843 0.004505 -0.011501 0.003676 0.000002 8 C -0.030843 5.002839 0.369314 0.375628 -0.015515 -0.000023 9 H 0.004505 0.369314 0.641251 -0.037595 0.001464 -0.000009 10 H -0.011501 0.375628 -0.037595 0.620858 0.000255 0.000002 11 C 0.003676 -0.015515 0.001464 0.000255 4.845958 -0.057664 12 C 0.000002 -0.000023 -0.000009 0.000002 -0.057664 4.519547 13 C 0.000255 -0.034681 -0.006181 0.003676 0.329722 -0.057665 14 H -0.000221 0.000629 -0.000434 0.000021 0.376234 0.006046 15 H 0.000001 -0.000089 -0.000003 0.000001 0.001033 0.368768 16 H 0.000000 0.000014 0.000000 0.000000 0.003092 0.374327 17 H 0.000021 -0.001055 0.006516 -0.000221 -0.034664 0.006046 18 O -0.000066 0.000232 0.000001 0.000002 0.238322 0.263897 19 O 0.000002 0.002762 0.000072 -0.000066 -0.035064 0.263896 20 C 0.002201 -0.032249 0.005070 -0.004839 -0.028178 0.000879 21 H -0.000010 0.002771 -0.000182 0.000564 0.000113 -0.000091 22 C -0.004839 -0.030044 0.001049 0.002201 -0.028221 0.000880 23 H 0.000564 -0.000059 0.000019 -0.000010 0.002052 -0.000091 13 14 15 16 17 18 1 C 0.340968 0.002702 0.002629 -0.000425 -0.063468 0.000160 2 C -0.049709 -0.063469 0.002629 -0.000425 0.002702 -0.050363 3 H 0.005618 -0.004412 0.000095 -0.000004 -0.000200 0.000292 4 H -0.036909 -0.000200 0.000095 -0.000004 -0.004412 -0.000067 5 C -0.015515 -0.001055 -0.000089 0.000014 0.000629 0.002762 6 H 0.001464 0.006516 -0.000003 0.000000 -0.000434 0.000072 7 H 0.000255 -0.000221 0.000001 0.000000 0.000021 -0.000066 8 C -0.034681 0.000629 -0.000089 0.000014 -0.001055 0.000232 9 H -0.006181 -0.000434 -0.000003 0.000000 0.006516 0.000001 10 H 0.003676 0.000021 0.000001 0.000000 -0.000221 0.000002 11 C 0.329722 0.376234 0.001033 0.003092 -0.034664 0.238322 12 C -0.057665 0.006046 0.368768 0.374327 0.006046 0.263897 13 C 4.845960 -0.034664 0.001034 0.003092 0.376233 -0.035064 14 H -0.034664 0.658275 -0.000524 0.000239 -0.006521 -0.040463 15 H 0.001034 -0.000524 0.704809 -0.071386 -0.000524 -0.049442 16 H 0.003092 0.000239 -0.071386 0.660482 0.000239 -0.033435 17 H 0.376233 -0.006521 -0.000524 0.000239 0.658276 0.002283 18 O -0.035064 -0.040463 -0.049442 -0.033435 0.002283 8.269504 19 O 0.238321 0.002283 -0.049443 -0.033435 -0.040463 -0.049112 20 C -0.028221 0.000918 0.001415 0.000355 0.005932 -0.000903 21 H 0.002052 0.000019 0.000339 -0.000003 -0.000182 -0.000026 22 C -0.028178 0.005932 0.001415 0.000355 0.000918 0.005529 23 H 0.000113 -0.000182 0.000339 -0.000003 0.000019 0.000161 19 20 21 22 23 1 C -0.050364 0.359012 -0.041205 -0.048447 0.005272 2 C 0.000159 -0.048447 0.005272 0.359013 -0.041205 3 H -0.000067 0.006468 -0.000142 -0.036536 -0.006249 4 H 0.000292 -0.036536 -0.006249 0.006468 -0.000142 5 C 0.000232 -0.030044 -0.000059 -0.032249 0.002771 6 H 0.000001 0.001049 0.000019 0.005070 -0.000182 7 H 0.000002 0.002201 -0.000010 -0.004839 0.000564 8 C 0.002762 -0.032249 0.002771 -0.030044 -0.000059 9 H 0.000072 0.005070 -0.000182 0.001049 0.000019 10 H -0.000066 -0.004839 0.000564 0.002201 -0.000010 11 C -0.035064 -0.028178 0.000113 -0.028221 0.002052 12 C 0.263896 0.000879 -0.000091 0.000880 -0.000091 13 C 0.238321 -0.028221 0.002052 -0.028178 0.000113 14 H 0.002283 0.000918 0.000019 0.005932 -0.000182 15 H -0.049443 0.001415 0.000339 0.001415 0.000339 16 H -0.033435 0.000355 -0.000003 0.000355 -0.000003 17 H -0.040463 0.005932 -0.000182 0.000918 0.000019 18 O -0.049112 -0.000903 -0.000026 0.005529 0.000161 19 O 8.269508 0.005529 0.000161 -0.000904 -0.000026 20 C 0.005529 4.897302 0.378766 0.656913 -0.045778 21 H 0.000161 0.378766 0.624987 -0.045778 -0.007263 22 C -0.000904 0.656913 -0.045778 4.897302 0.378766 23 H -0.000026 -0.045778 -0.007263 0.378766 0.624987 Mulliken charges: 1 1 C -0.117577 2 C -0.117577 3 H 0.088674 4 H 0.088674 5 C -0.183239 6 H 0.094455 7 H 0.104137 8 C -0.183239 9 H 0.094455 10 H 0.104137 11 C 0.178281 12 C 0.311595 13 C 0.178281 14 H 0.092331 15 H 0.086899 16 H 0.096911 17 H 0.092330 18 O -0.524274 19 O -0.524275 20 C -0.066613 21 H 0.086125 22 C -0.066615 23 H 0.086124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028903 2 C -0.028903 5 C 0.015353 8 C 0.015353 11 C 0.270611 12 C 0.495405 13 C 0.270611 18 O -0.524274 19 O -0.524275 20 C 0.019511 22 C 0.019510 Electronic spatial extent (au): = 1342.6303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6820 Y= 0.0000 Z= 0.0856 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7491 ZZ= -62.2193 XY= 0.0000 XZ= 2.0045 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8880 YY= -1.8209 ZZ= 2.7089 XY= 0.0000 XZ= 2.0045 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2608 YYY= 0.0001 ZZZ= -1.3463 XYY= -6.8248 XXY= 0.0001 XXZ= 3.2521 XZZ= 5.0519 YZZ= 0.0000 YYZ= 1.5592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6828 YYYY= -445.9454 ZZZZ= -350.4382 XXXY= 0.0003 XXXZ= 5.8988 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -2.2548 ZZZY= 0.0000 XXYY= -250.0863 XXZZ= -222.9237 YYZZ= -128.8371 XXYZ= -0.0001 YYXZ= -0.7181 ZZXY= 0.0001 N-N= 6.749903876642D+02 E-N=-2.515275550111D+03 KE= 4.960501050832D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|XY3513|2 3-Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.7326219678,-1.2943343839, -0.1154270993|C,-0.7325660097,1.2943408907,-0.1161409843|H,-0.71353135 41,2.3869072743,-0.1504251448|H,-0.7136323712,-2.386920329,-0.14910998 35|C,-2.0393268747,0.7780227418,0.5548221961|H,-2.1056268725,1.1684277 775,1.5773992096|H,-2.9027231877,1.1693848809,0.0101758614|C,-2.039357 93,-0.777591364,0.5552550795|H,-2.10566783,-1.1674238321,1.5780498621| H,-2.9027734832,-1.169222012,0.0108321975|C,0.434189815,0.7770764551,0 .7622328764|C,2.3425600217,-0.0000885094,-0.2765068867|C,0.4341628424, -0.776635467,0.762651927|H,0.3352327203,1.1870827552,1.7748090227|H,2. 2423384437,-0.0003697412,-1.3719503853|H,3.4030603089,-0.0000377686,0. 0038424133|H,0.3352103315,-1.1860908006,1.7754516925|O,1.7233551966,1. 14387262,0.2779329044|O,1.7233044295,-1.1437393764,0.2785192106|C,-0.6 252876069,-0.6696599088,-1.4868931797|H,-0.5544711689,-1.2771815835,-2 .3840964735|C,-0.6252580096,0.6689059478,-1.4872620806|H,-0.5544154431 ,1.2759297331,-2.3848002355||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.602493|RMSD=3.490e-009|RMSF=2.807e-005|Dipole=-0.6615613,0.0000071,- 0.0370432|Quadrupole=-0.6450262,-1.3537954,1.9988216,-0.0004096,-1.503 728,0.0008803|PG=C01 [X(C9H12O2)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 7 minutes 58.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:04:34 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7326219678,-1.2943343839,-0.1154270993 C,0,-0.7325660097,1.2943408907,-0.1161409843 H,0,-0.7135313541,2.3869072743,-0.1504251448 H,0,-0.7136323712,-2.386920329,-0.1491099835 C,0,-2.0393268747,0.7780227418,0.5548221961 H,0,-2.1056268725,1.1684277775,1.5773992096 H,0,-2.9027231877,1.1693848809,0.0101758614 C,0,-2.03935793,-0.777591364,0.5552550795 H,0,-2.10566783,-1.1674238321,1.5780498621 H,0,-2.9027734832,-1.169222012,0.0108321975 C,0,0.434189815,0.7770764551,0.7622328764 C,0,2.3425600217,-0.0000885094,-0.2765068867 C,0,0.4341628424,-0.776635467,0.762651927 H,0,0.3352327203,1.1870827552,1.7748090227 H,0,2.2423384437,-0.0003697412,-1.3719503853 H,0,3.4030603089,-0.0000377686,0.0038424133 H,0,0.3352103315,-1.1860908006,1.7754516925 O,0,1.7233551966,1.14387262,0.2779329044 O,0,1.7233044295,-1.1437393764,0.2785192106 C,0,-0.6252876069,-0.6696599088,-1.4868931797 H,0,-0.5544711689,-1.2771815835,-2.3840964735 C,0,-0.6252580096,0.6689059478,-1.4872620806 H,0,-0.5544154431,1.2759297331,-2.3848002355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.557 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5493 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5108 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.557 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.5108 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5556 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.5537 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.4251 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.1 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0969 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.414 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.414 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0969 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.4251 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0859 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3386 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 111.0704 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 109.7743 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 112.5817 calculate D2E/DX2 analytically ! ! A4 A(8,1,13) 106.0818 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 108.2647 calculate D2E/DX2 analytically ! ! A6 A(13,1,20) 108.8328 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.0703 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 109.7743 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 112.5817 calculate D2E/DX2 analytically ! ! A10 A(5,2,11) 106.0815 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 108.2646 calculate D2E/DX2 analytically ! ! A12 A(11,2,22) 108.8331 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 109.5437 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 109.2329 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 109.3743 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 106.82 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 110.8401 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 110.9832 calculate D2E/DX2 analytically ! ! A19 A(1,8,5) 109.3742 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 109.5437 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 109.2329 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 110.8401 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 110.9832 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 106.82 calculate D2E/DX2 analytically ! ! A25 A(2,11,13) 109.5119 calculate D2E/DX2 analytically ! ! A26 A(2,11,14) 109.3064 calculate D2E/DX2 analytically ! ! A27 A(2,11,18) 113.7427 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 111.9337 calculate D2E/DX2 analytically ! ! A29 A(13,11,18) 104.9207 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 107.4038 calculate D2E/DX2 analytically ! ! A31 A(15,12,16) 110.0351 calculate D2E/DX2 analytically ! ! A32 A(15,12,18) 110.535 calculate D2E/DX2 analytically ! ! A33 A(15,12,19) 110.5348 calculate D2E/DX2 analytically ! ! A34 A(16,12,18) 108.8511 calculate D2E/DX2 analytically ! ! A35 A(16,12,19) 108.8513 calculate D2E/DX2 analytically ! ! A36 A(18,12,19) 107.9774 calculate D2E/DX2 analytically ! ! A37 A(1,13,11) 109.512 calculate D2E/DX2 analytically ! ! A38 A(1,13,17) 109.3067 calculate D2E/DX2 analytically ! ! A39 A(1,13,19) 113.7421 calculate D2E/DX2 analytically ! ! A40 A(11,13,17) 111.9336 calculate D2E/DX2 analytically ! ! A41 A(11,13,19) 104.9208 calculate D2E/DX2 analytically ! ! A42 A(17,13,19) 107.404 calculate D2E/DX2 analytically ! ! A43 A(11,18,12) 108.7323 calculate D2E/DX2 analytically ! ! A44 A(12,19,13) 108.7324 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 121.5571 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 114.4382 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 124.0046 calculate D2E/DX2 analytically ! ! A48 A(2,22,20) 114.4382 calculate D2E/DX2 analytically ! ! A49 A(2,22,23) 121.5572 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 124.0046 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) -178.7894 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 59.5423 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -57.1406 calculate D2E/DX2 analytically ! ! D4 D(13,1,8,5) 61.9756 calculate D2E/DX2 analytically ! ! D5 D(13,1,8,9) -59.6926 calculate D2E/DX2 analytically ! ! D6 D(13,1,8,10) -176.3755 calculate D2E/DX2 analytically ! ! D7 D(20,1,8,5) -54.699 calculate D2E/DX2 analytically ! ! D8 D(20,1,8,9) -176.3672 calculate D2E/DX2 analytically ! ! D9 D(20,1,8,10) 66.9499 calculate D2E/DX2 analytically ! ! D10 D(4,1,13,11) 177.851 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,17) -59.1896 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,19) 60.8318 calculate D2E/DX2 analytically ! ! D13 D(8,1,13,11) -62.0665 calculate D2E/DX2 analytically ! ! D14 D(8,1,13,17) 60.8928 calculate D2E/DX2 analytically ! ! D15 D(8,1,13,19) -179.0858 calculate D2E/DX2 analytically ! ! D16 D(20,1,13,11) 54.2255 calculate D2E/DX2 analytically ! ! D17 D(20,1,13,17) 177.1849 calculate D2E/DX2 analytically ! ! D18 D(20,1,13,19) -62.7937 calculate D2E/DX2 analytically ! ! D19 D(4,1,20,21) 0.8884 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,22) -179.0745 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -122.2921 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) 57.7449 calculate D2E/DX2 analytically ! ! D23 D(13,1,20,21) 122.8247 calculate D2E/DX2 analytically ! ! D24 D(13,1,20,22) -57.1383 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -59.5419 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 57.141 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,8) 178.7898 calculate D2E/DX2 analytically ! ! D28 D(11,2,5,6) 59.6929 calculate D2E/DX2 analytically ! ! D29 D(11,2,5,7) 176.3758 calculate D2E/DX2 analytically ! ! D30 D(11,2,5,8) -61.9754 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,6) 176.3677 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,7) -66.9494 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,8) 54.6994 calculate D2E/DX2 analytically ! ! D34 D(3,2,11,13) -177.8502 calculate D2E/DX2 analytically ! ! D35 D(3,2,11,14) 59.1905 calculate D2E/DX2 analytically ! ! D36 D(3,2,11,18) -60.8308 calculate D2E/DX2 analytically ! ! D37 D(5,2,11,13) 62.0675 calculate D2E/DX2 analytically ! ! D38 D(5,2,11,14) -60.8917 calculate D2E/DX2 analytically ! ! D39 D(5,2,11,18) 179.087 calculate D2E/DX2 analytically ! ! D40 D(22,2,11,13) -54.2244 calculate D2E/DX2 analytically ! ! D41 D(22,2,11,14) -177.1837 calculate D2E/DX2 analytically ! ! D42 D(22,2,11,18) 62.795 calculate D2E/DX2 analytically ! ! D43 D(3,2,22,20) 179.0747 calculate D2E/DX2 analytically ! ! D44 D(3,2,22,23) -0.8884 calculate D2E/DX2 analytically ! ! D45 D(5,2,22,20) -57.7449 calculate D2E/DX2 analytically ! ! D46 D(5,2,22,23) 122.2921 calculate D2E/DX2 analytically ! ! D47 D(11,2,22,20) 57.1381 calculate D2E/DX2 analytically ! ! D48 D(11,2,22,23) -122.825 calculate D2E/DX2 analytically ! ! D49 D(2,5,8,1) -0.0003 calculate D2E/DX2 analytically ! ! D50 D(2,5,8,9) 120.883 calculate D2E/DX2 analytically ! ! D51 D(2,5,8,10) -120.5876 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -120.8837 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) -0.0003 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) 118.529 calculate D2E/DX2 analytically ! ! D55 D(7,5,8,1) 120.587 calculate D2E/DX2 analytically ! ! D56 D(7,5,8,9) -118.5297 calculate D2E/DX2 analytically ! ! D57 D(7,5,8,10) -0.0004 calculate D2E/DX2 analytically ! ! D58 D(2,11,13,1) -0.0008 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,17) -121.3887 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,19) 122.4436 calculate D2E/DX2 analytically ! ! D61 D(14,11,13,1) 121.3869 calculate D2E/DX2 analytically ! ! D62 D(14,11,13,17) -0.0011 calculate D2E/DX2 analytically ! ! D63 D(14,11,13,19) -116.1687 calculate D2E/DX2 analytically ! ! D64 D(18,11,13,1) -122.4457 calculate D2E/DX2 analytically ! ! D65 D(18,11,13,17) 116.1663 calculate D2E/DX2 analytically ! ! D66 D(18,11,13,19) -0.0014 calculate D2E/DX2 analytically ! ! D67 D(2,11,18,12) -106.6424 calculate D2E/DX2 analytically ! ! D68 D(13,11,18,12) 13.0159 calculate D2E/DX2 analytically ! ! D69 D(14,11,18,12) 132.267 calculate D2E/DX2 analytically ! ! D70 D(15,12,18,11) 99.2973 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,11) -139.7407 calculate D2E/DX2 analytically ! ! D72 D(19,12,18,11) -21.7234 calculate D2E/DX2 analytically ! ! D73 D(15,12,19,13) -99.2985 calculate D2E/DX2 analytically ! ! D74 D(16,12,19,13) 139.7396 calculate D2E/DX2 analytically ! ! D75 D(18,12,19,13) 21.7224 calculate D2E/DX2 analytically ! ! D76 D(1,13,19,12) 106.6444 calculate D2E/DX2 analytically ! ! D77 D(11,13,19,12) -13.0137 calculate D2E/DX2 analytically ! ! D78 D(17,13,19,12) -132.2648 calculate D2E/DX2 analytically ! ! D79 D(1,20,22,2) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,23) 179.962 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,2) -179.962 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732622 -1.294334 -0.115427 2 6 0 -0.732566 1.294341 -0.116141 3 1 0 -0.713531 2.386907 -0.150425 4 1 0 -0.713632 -2.386920 -0.149110 5 6 0 -2.039327 0.778023 0.554822 6 1 0 -2.105627 1.168428 1.577399 7 1 0 -2.902723 1.169385 0.010176 8 6 0 -2.039358 -0.777591 0.555255 9 1 0 -2.105668 -1.167424 1.578050 10 1 0 -2.902773 -1.169222 0.010832 11 6 0 0.434190 0.777076 0.762233 12 6 0 2.342560 -0.000089 -0.276507 13 6 0 0.434163 -0.776635 0.762652 14 1 0 0.335233 1.187083 1.774809 15 1 0 2.242338 -0.000370 -1.371950 16 1 0 3.403060 -0.000038 0.003842 17 1 0 0.335210 -1.186091 1.775452 18 8 0 1.723355 1.143873 0.277933 19 8 0 1.723304 -1.143739 0.278519 20 6 0 -0.625288 -0.669660 -1.486893 21 1 0 -0.554471 -1.277182 -2.384096 22 6 0 -0.625258 0.668906 -1.487262 23 1 0 -0.554415 1.275930 -2.384800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588675 0.000000 3 H 3.681458 1.093270 0.000000 4 H 1.093270 3.681458 4.773828 0.000000 5 C 2.539956 1.557048 2.200822 3.502835 0.000000 6 H 3.288769 2.183856 2.531403 4.190344 1.096574 7 H 3.285579 2.177419 2.510122 4.179090 1.093278 8 C 1.557047 2.539957 3.502835 2.200822 1.555614 9 H 2.183856 3.288765 4.190339 2.531406 2.199127 10 H 2.177419 3.285584 4.179096 2.510121 2.198460 11 C 2.534261 1.549330 2.177559 3.486964 2.482198 12 C 3.340324 3.340309 3.879863 3.879885 4.527416 13 C 1.549329 2.534260 3.486963 2.177558 2.928875 14 H 3.297080 2.174256 2.499202 4.192264 2.700783 15 H 3.479021 3.478993 3.991038 3.991081 4.759307 16 H 4.335124 4.335114 4.761054 4.761067 5.525263 17 H 2.174260 3.297091 4.192276 2.499200 3.314529 18 O 3.483017 2.491884 2.768942 4.311354 3.790553 19 O 2.491876 3.483000 4.311337 2.768940 4.234018 20 C 1.510847 2.397451 3.337145 2.178635 2.874699 21 H 2.275718 3.433376 4.294198 2.500403 3.881482 22 C 2.397451 1.510846 2.178636 3.337145 2.486283 23 H 3.433376 2.275718 2.500404 4.294197 3.330804 6 7 8 9 10 6 H 0.000000 7 H 1.758281 0.000000 8 C 2.199127 2.198460 0.000000 9 H 2.335852 2.924757 1.096574 0.000000 10 H 2.924753 2.338607 1.093278 1.758281 0.000000 11 C 2.695982 3.443034 2.928868 3.301139 3.935480 12 C 4.958706 5.381714 4.527421 4.958708 5.381725 13 C 3.301154 3.935483 2.482201 2.695984 3.443037 14 H 2.448901 3.687628 3.314504 3.397118 4.375897 15 H 5.382337 5.454380 4.759319 5.382348 5.454400 16 H 5.846967 6.413306 5.525266 5.846965 6.413313 17 H 3.397156 4.375920 2.700801 2.448919 3.687642 18 O 4.043553 4.633891 4.234022 4.657662 5.179075 19 O 4.657673 5.179062 3.790551 4.043559 4.633886 20 C 3.867798 3.287859 2.486285 3.439938 2.771225 21 H 4.907192 4.151206 3.330806 4.256391 3.355870 22 C 3.439936 2.771218 2.874702 3.867798 3.287868 23 H 4.256388 3.355862 3.881485 4.907193 4.151218 11 12 13 14 15 11 C 0.000000 12 C 2.307562 0.000000 13 C 1.553712 2.307565 0.000000 14 H 1.096908 3.105903 2.211434 0.000000 15 H 2.903199 1.100019 2.903208 3.866418 0.000000 16 H 3.161211 1.096931 3.161210 3.735926 1.800023 17 H 2.211433 3.105896 1.096909 2.373174 3.866421 18 O 1.425143 1.414024 2.363328 2.041908 2.073825 19 O 2.363330 1.414026 1.425144 3.098122 2.073823 20 C 2.876475 3.274367 2.488842 3.874118 2.946937 21 H 3.885462 3.803379 3.336161 4.915350 3.236794 22 C 2.488847 3.274359 2.876469 3.439790 2.946920 23 H 3.336167 3.803366 3.885456 4.254611 3.236763 16 17 18 19 20 16 H 0.000000 17 H 3.735910 0.000000 18 O 2.050626 3.098102 0.000000 19 O 2.050629 2.041912 2.287612 0.000000 20 C 4.347214 3.439789 3.452482 2.976124 0.000000 21 H 4.795352 4.254606 4.258685 3.506507 1.085850 22 C 4.347209 3.874121 2.976154 3.452450 1.338566 23 H 4.795344 4.915351 3.506540 4.258647 2.143963 21 22 23 21 H 0.000000 22 C 2.143963 0.000000 23 H 2.553111 1.085850 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731148 1.294339 0.107893 2 6 0 -0.731133 -1.294336 0.107939 3 1 0 -0.712289 -2.386912 0.142037 4 1 0 -0.712313 2.386916 0.141953 5 6 0 -2.034473 -0.777824 -0.569498 6 1 0 -2.095602 -1.167964 -1.592498 7 1 0 -2.900621 -1.169313 -0.029330 8 6 0 -2.034479 0.777790 -0.569529 9 1 0 -2.095605 1.167887 -1.592546 10 1 0 -2.900634 1.169294 -0.029383 11 6 0 0.440062 -0.776864 -0.764384 12 6 0 2.343161 0.000002 0.284204 13 6 0 0.440060 0.776848 -0.764402 14 1 0 0.346226 -1.186607 -1.777554 15 1 0 2.237395 0.000002 1.379126 16 1 0 3.405066 0.000007 0.009227 17 1 0 0.346242 1.186566 -1.777584 18 8 0 1.726754 -1.143806 -0.273659 19 8 0 1.726739 1.143806 -0.273655 20 6 0 -0.630766 0.669309 1.479723 21 1 0 -0.564484 1.276598 2.377430 22 6 0 -0.630758 -0.669257 1.479747 23 1 0 -0.564469 -1.276514 2.377475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409999 1.1626837 1.0597080 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903876642 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo 631mini.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=329173426. 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) = -500.602492998 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.80D-13 9.40D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.17D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75104 -0.74240 -0.63939 -0.61369 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49683 -0.48261 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39963 Alpha occ. eigenvalues -- -0.39236 -0.38013 -0.37732 -0.34884 -0.34464 Alpha occ. eigenvalues -- -0.32567 -0.30881 -0.30208 -0.26241 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01652 0.07618 0.09725 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14534 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16480 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21099 0.22346 0.22813 0.23742 0.23951 Alpha virt. eigenvalues -- 0.25608 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52356 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55955 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63372 0.63720 0.65147 Alpha virt. eigenvalues -- 0.67810 0.68372 0.69701 0.72238 0.74457 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81951 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83969 0.84306 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87784 0.88197 0.90557 0.91704 Alpha virt. eigenvalues -- 0.93043 0.93923 0.95279 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04393 1.07449 1.09902 1.12512 1.15948 Alpha virt. eigenvalues -- 1.18571 1.20357 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36656 1.37521 1.43004 1.45285 1.46487 Alpha virt. eigenvalues -- 1.52168 1.52181 1.61264 1.61896 1.63150 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68290 1.70679 1.71447 Alpha virt. eigenvalues -- 1.74744 1.76993 1.77655 1.79041 1.83583 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96107 1.96211 1.97199 1.97361 Alpha virt. eigenvalues -- 2.00424 2.01762 2.04343 2.04713 2.06655 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12015 2.17460 2.19234 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24029 2.27506 2.29316 Alpha virt. eigenvalues -- 2.31992 2.34471 2.35502 2.35718 2.37537 Alpha virt. eigenvalues -- 2.40451 2.41225 2.44528 2.44857 2.47513 Alpha virt. eigenvalues -- 2.48833 2.48935 2.52983 2.55294 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59798 2.60383 2.62417 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73637 Alpha virt. eigenvalues -- 2.76348 2.77595 2.78016 2.79168 2.80526 Alpha virt. eigenvalues -- 2.83741 2.83792 2.89846 2.91975 2.92613 Alpha virt. eigenvalues -- 2.94270 2.96849 3.01813 3.02578 3.09964 Alpha virt. eigenvalues -- 3.23780 3.24196 3.26788 3.28067 3.32414 Alpha virt. eigenvalues -- 3.36584 3.40749 3.42087 3.43590 3.43804 Alpha virt. eigenvalues -- 3.46298 3.54863 3.68317 4.06978 4.30856 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56300 4.61651 Alpha virt. eigenvalues -- 4.71135 4.78725 4.85253 5.18244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048923 0.006707 0.000027 0.379794 -0.045522 0.001110 2 C 0.006707 5.048925 0.379794 0.000027 0.328231 -0.035407 3 H 0.000027 0.379794 0.639442 0.000000 -0.035505 -0.002121 4 H 0.379794 0.000027 0.000000 0.639442 0.005417 -0.000165 5 C -0.045522 0.328231 -0.035505 0.005417 5.002840 0.369313 6 H 0.001110 -0.035407 -0.002121 -0.000165 0.369313 0.641251 7 H 0.001554 -0.025166 -0.003025 -0.000139 0.375628 -0.037595 8 C 0.328232 -0.045522 0.005417 -0.035505 0.353448 -0.032464 9 H -0.035407 0.001110 -0.000165 -0.002121 -0.032464 -0.010266 10 H -0.025165 0.001554 -0.000139 -0.003025 -0.030843 0.004505 11 C -0.049709 0.340966 -0.036909 0.005618 -0.034681 -0.006181 12 C 0.000199 0.000199 -0.000354 -0.000354 -0.000023 -0.000009 13 C 0.340968 -0.049709 0.005618 -0.036909 -0.015515 0.001464 14 H 0.002702 -0.063469 -0.004412 -0.000200 -0.001055 0.006516 15 H 0.002629 0.002629 0.000095 0.000095 -0.000089 -0.000003 16 H -0.000425 -0.000425 -0.000004 -0.000004 0.000014 0.000000 17 H -0.063468 0.002702 -0.000200 -0.004412 0.000629 -0.000434 18 O 0.000160 -0.050363 0.000292 -0.000067 0.002762 0.000072 19 O -0.050364 0.000159 -0.000067 0.000292 0.000232 0.000001 20 C 0.359012 -0.048447 0.006468 -0.036536 -0.030044 0.001049 21 H -0.041205 0.005272 -0.000142 -0.006249 -0.000059 0.000019 22 C -0.048447 0.359013 -0.036536 0.006468 -0.032249 0.005070 23 H 0.005272 -0.041205 -0.006249 -0.000142 0.002771 -0.000182 7 8 9 10 11 12 1 C 0.001554 0.328232 -0.035407 -0.025165 -0.049709 0.000199 2 C -0.025166 -0.045522 0.001110 0.001554 0.340966 0.000199 3 H -0.003025 0.005417 -0.000165 -0.000139 -0.036909 -0.000354 4 H -0.000139 -0.035505 -0.002121 -0.003025 0.005618 -0.000354 5 C 0.375628 0.353448 -0.032464 -0.030843 -0.034681 -0.000023 6 H -0.037595 -0.032464 -0.010266 0.004505 -0.006181 -0.000009 7 H 0.620858 -0.030843 0.004505 -0.011501 0.003676 0.000002 8 C -0.030843 5.002839 0.369314 0.375628 -0.015515 -0.000023 9 H 0.004505 0.369314 0.641251 -0.037595 0.001464 -0.000009 10 H -0.011501 0.375628 -0.037595 0.620858 0.000255 0.000002 11 C 0.003676 -0.015515 0.001464 0.000255 4.845958 -0.057664 12 C 0.000002 -0.000023 -0.000009 0.000002 -0.057664 4.519546 13 C 0.000255 -0.034681 -0.006181 0.003676 0.329722 -0.057665 14 H -0.000221 0.000629 -0.000434 0.000021 0.376234 0.006046 15 H 0.000001 -0.000089 -0.000003 0.000001 0.001033 0.368768 16 H 0.000000 0.000014 0.000000 0.000000 0.003092 0.374327 17 H 0.000021 -0.001055 0.006516 -0.000221 -0.034664 0.006046 18 O -0.000066 0.000232 0.000001 0.000002 0.238322 0.263897 19 O 0.000002 0.002762 0.000072 -0.000066 -0.035064 0.263897 20 C 0.002201 -0.032249 0.005070 -0.004839 -0.028178 0.000879 21 H -0.000010 0.002771 -0.000182 0.000564 0.000113 -0.000091 22 C -0.004839 -0.030044 0.001049 0.002201 -0.028221 0.000880 23 H 0.000564 -0.000059 0.000019 -0.000010 0.002052 -0.000091 13 14 15 16 17 18 1 C 0.340968 0.002702 0.002629 -0.000425 -0.063468 0.000160 2 C -0.049709 -0.063469 0.002629 -0.000425 0.002702 -0.050363 3 H 0.005618 -0.004412 0.000095 -0.000004 -0.000200 0.000292 4 H -0.036909 -0.000200 0.000095 -0.000004 -0.004412 -0.000067 5 C -0.015515 -0.001055 -0.000089 0.000014 0.000629 0.002762 6 H 0.001464 0.006516 -0.000003 0.000000 -0.000434 0.000072 7 H 0.000255 -0.000221 0.000001 0.000000 0.000021 -0.000066 8 C -0.034681 0.000629 -0.000089 0.000014 -0.001055 0.000232 9 H -0.006181 -0.000434 -0.000003 0.000000 0.006516 0.000001 10 H 0.003676 0.000021 0.000001 0.000000 -0.000221 0.000002 11 C 0.329722 0.376234 0.001033 0.003092 -0.034664 0.238322 12 C -0.057665 0.006046 0.368768 0.374327 0.006046 0.263897 13 C 4.845960 -0.034664 0.001034 0.003092 0.376233 -0.035064 14 H -0.034664 0.658275 -0.000524 0.000239 -0.006521 -0.040463 15 H 0.001034 -0.000524 0.704809 -0.071386 -0.000524 -0.049442 16 H 0.003092 0.000239 -0.071386 0.660482 0.000239 -0.033435 17 H 0.376233 -0.006521 -0.000524 0.000239 0.658276 0.002283 18 O -0.035064 -0.040463 -0.049442 -0.033435 0.002283 8.269504 19 O 0.238321 0.002283 -0.049443 -0.033435 -0.040463 -0.049112 20 C -0.028221 0.000918 0.001415 0.000355 0.005932 -0.000903 21 H 0.002052 0.000019 0.000339 -0.000003 -0.000182 -0.000026 22 C -0.028178 0.005932 0.001415 0.000355 0.000918 0.005529 23 H 0.000113 -0.000182 0.000339 -0.000003 0.000019 0.000161 19 20 21 22 23 1 C -0.050364 0.359012 -0.041205 -0.048447 0.005272 2 C 0.000159 -0.048447 0.005272 0.359013 -0.041205 3 H -0.000067 0.006468 -0.000142 -0.036536 -0.006249 4 H 0.000292 -0.036536 -0.006249 0.006468 -0.000142 5 C 0.000232 -0.030044 -0.000059 -0.032249 0.002771 6 H 0.000001 0.001049 0.000019 0.005070 -0.000182 7 H 0.000002 0.002201 -0.000010 -0.004839 0.000564 8 C 0.002762 -0.032249 0.002771 -0.030044 -0.000059 9 H 0.000072 0.005070 -0.000182 0.001049 0.000019 10 H -0.000066 -0.004839 0.000564 0.002201 -0.000010 11 C -0.035064 -0.028178 0.000113 -0.028221 0.002052 12 C 0.263897 0.000879 -0.000091 0.000880 -0.000091 13 C 0.238321 -0.028221 0.002052 -0.028178 0.000113 14 H 0.002283 0.000918 0.000019 0.005932 -0.000182 15 H -0.049443 0.001415 0.000339 0.001415 0.000339 16 H -0.033435 0.000355 -0.000003 0.000355 -0.000003 17 H -0.040463 0.005932 -0.000182 0.000918 0.000019 18 O -0.049112 -0.000903 -0.000026 0.005529 0.000161 19 O 8.269508 0.005529 0.000161 -0.000904 -0.000026 20 C 0.005529 4.897302 0.378766 0.656913 -0.045778 21 H 0.000161 0.378766 0.624987 -0.045778 -0.007263 22 C -0.000904 0.656913 -0.045778 4.897303 0.378766 23 H -0.000026 -0.045778 -0.007263 0.378766 0.624987 Mulliken charges: 1 1 C -0.117576 2 C -0.117577 3 H 0.088674 4 H 0.088674 5 C -0.183239 6 H 0.094455 7 H 0.104137 8 C -0.183239 9 H 0.094455 10 H 0.104137 11 C 0.178281 12 C 0.311595 13 C 0.178281 14 H 0.092331 15 H 0.086899 16 H 0.096911 17 H 0.092330 18 O -0.524274 19 O -0.524275 20 C -0.066613 21 H 0.086125 22 C -0.066616 23 H 0.086125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028902 2 C -0.028903 5 C 0.015353 8 C 0.015353 11 C 0.270611 12 C 0.495405 13 C 0.270611 18 O -0.524274 19 O -0.524275 20 C 0.019512 22 C 0.019509 APT charges: 1 1 C 0.046960 2 C 0.046956 3 H -0.040727 4 H -0.040728 5 C 0.088329 6 H -0.041041 7 H -0.039223 8 C 0.088329 9 H -0.041041 10 H -0.039223 11 C 0.431616 12 C 0.831754 13 C 0.431613 14 H -0.067997 15 H -0.089893 16 H -0.077284 17 H -0.067999 18 O -0.686322 19 O -0.686322 20 C -0.037393 21 H 0.013515 22 C -0.037395 23 H 0.013515 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006233 2 C 0.006229 5 C 0.008065 8 C 0.008065 11 C 0.363619 12 C 0.664578 13 C 0.363614 18 O -0.686322 19 O -0.686322 20 C -0.023878 22 C -0.023880 Electronic spatial extent (au): = 1342.6304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6820 Y= 0.0000 Z= 0.0856 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7491 ZZ= -62.2194 XY= 0.0000 XZ= 2.0045 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8880 YY= -1.8209 ZZ= 2.7089 XY= 0.0000 XZ= 2.0045 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2608 YYY= 0.0001 ZZZ= -1.3463 XYY= -6.8248 XXY= 0.0002 XXZ= 3.2521 XZZ= 5.0519 YZZ= 0.0000 YYZ= 1.5592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6829 YYYY= -445.9454 ZZZZ= -350.4382 XXXY= 0.0003 XXXZ= 5.8988 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -2.2548 ZZZY= 0.0000 XXYY= -250.0863 XXZZ= -222.9237 YYZZ= -128.8371 XXYZ= -0.0001 YYXZ= -0.7181 ZZXY= 0.0001 N-N= 6.749903876642D+02 E-N=-2.515275548441D+03 KE= 4.960501045011D+02 Exact polarizability: 92.519 0.000 88.039 4.591 0.000 85.805 Approx polarizability: 122.970 0.000 143.903 5.986 0.000 127.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6248 0.0002 0.0006 0.0007 8.9591 9.7716 Low frequencies --- 81.7063 182.0949 221.3824 Diagonal vibrational polarizability: 11.7418361 3.6676066 7.3517522 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 -- 81.7060 182.0898 221.3819 Red. masses -- 4.7959 2.3124 1.8428 Frc consts -- 0.0189 0.0452 0.0532 IR Inten -- 0.0606 6.1158 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 2 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 3 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 4 1 0.12 -0.04 0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 5 6 0.00 0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 6 1 0.10 0.22 -0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 7 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 0.19 0.42 8 6 0.00 0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 9 1 -0.10 0.22 0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 10 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 11 6 0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 12 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 13 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 0.02 14 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 15 1 0.00 0.40 0.00 -0.63 0.00 0.16 0.00 0.07 0.00 16 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 17 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 18 8 -0.04 0.03 0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 19 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 6 0.06 -0.12 0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 21 1 0.10 -0.17 0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 22 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 23 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 4 5 6 A A A Frequencies -- 223.5890 340.8220 349.3625 Red. masses -- 4.2659 4.5494 2.4978 Frc consts -- 0.1256 0.3114 0.1796 IR Inten -- 6.0112 0.1455 0.9581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 2 6 0.02 0.00 0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 3 1 0.02 0.00 0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 4 1 0.02 0.00 0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 5 6 0.09 0.00 -0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 6 1 0.21 0.00 -0.04 -0.16 0.12 0.06 -0.34 0.00 0.15 7 1 0.02 0.00 -0.14 -0.04 0.26 0.12 0.05 0.00 0.35 8 6 0.09 0.00 -0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 9 1 0.21 0.00 -0.04 0.16 0.12 -0.06 -0.34 0.00 0.15 10 1 0.02 0.00 -0.14 0.04 0.26 -0.12 0.05 0.00 0.35 11 6 0.00 0.00 0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 12 6 -0.01 0.00 -0.03 0.00 0.12 0.00 0.08 0.00 0.01 13 6 0.00 0.00 0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 14 1 -0.14 0.01 0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 15 1 -0.26 0.00 -0.06 0.00 0.02 0.00 0.07 0.00 0.02 16 1 0.04 0.00 0.20 0.00 0.32 0.00 0.08 0.00 0.02 17 1 -0.14 -0.01 0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 18 8 0.10 0.02 -0.20 0.21 0.04 -0.10 0.07 0.00 0.01 19 8 0.10 -0.02 -0.20 -0.21 0.04 0.10 0.07 0.00 0.01 20 6 -0.20 0.00 0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 21 1 -0.44 0.00 0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 22 6 -0.20 0.00 0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 23 1 -0.44 0.00 0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 7 8 9 A A A Frequencies -- 408.1521 482.9081 567.7155 Red. masses -- 4.3938 3.6621 4.1667 Frc consts -- 0.4313 0.5032 0.7912 IR Inten -- 0.3879 1.3636 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 4 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 5 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.05 6 1 -0.04 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 7 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 8 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.05 9 1 0.04 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 10 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 12 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 13 6 0.08 0.06 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 14 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 15 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 16 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 17 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 18 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 21 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.30 0.03 0.22 22 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 23 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.30 0.03 -0.22 10 11 12 A A A Frequencies -- 640.7494 652.2744 734.2201 Red. masses -- 5.7650 4.1183 1.7780 Frc consts -- 1.3945 1.0324 0.5647 IR Inten -- 1.0388 0.0456 36.6920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 2 6 -0.02 -0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 -0.02 0.03 -0.01 4 1 -0.06 0.30 0.04 -0.13 0.06 0.16 -0.02 -0.03 -0.01 5 6 0.12 -0.04 0.07 0.17 0.08 0.08 0.07 0.01 0.03 6 1 -0.04 0.03 0.05 0.11 -0.02 0.12 -0.03 -0.02 0.05 7 1 0.09 0.09 0.11 0.28 -0.01 0.19 0.10 0.07 0.11 8 6 0.12 0.04 0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 9 1 -0.04 -0.03 0.05 -0.11 -0.02 -0.12 -0.03 0.02 0.05 10 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 0.10 -0.07 0.11 11 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 12 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 13 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 14 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.01 -0.05 -0.03 15 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 17 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.01 0.05 -0.03 18 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 20 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 21 1 0.22 -0.22 -0.10 0.38 -0.09 -0.10 0.65 0.03 -0.05 22 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 23 1 0.22 0.22 -0.10 -0.38 -0.09 0.10 0.65 -0.03 -0.05 13 14 15 A A A Frequencies -- 743.5036 788.6858 811.5055 Red. masses -- 6.5929 2.0862 4.7983 Frc consts -- 2.1473 0.7646 1.8617 IR Inten -- 4.6938 4.7097 6.4229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 -0.05 0.09 0.05 0.06 0.04 -0.03 2 6 0.01 0.05 -0.02 -0.05 -0.09 0.05 -0.06 0.04 0.03 3 1 0.12 0.06 -0.08 -0.09 -0.09 0.10 0.21 0.05 -0.10 4 1 0.12 -0.06 -0.08 -0.09 0.09 0.10 -0.21 0.05 0.10 5 6 0.06 0.00 0.02 -0.02 -0.02 0.08 -0.17 -0.05 -0.05 6 1 0.00 -0.01 0.03 0.32 0.25 -0.05 -0.06 0.03 -0.09 7 1 0.09 0.03 0.08 -0.18 -0.21 -0.32 -0.30 0.05 -0.18 8 6 0.06 0.00 0.02 -0.02 0.02 0.08 0.17 -0.05 0.05 9 1 0.00 0.01 0.03 0.32 -0.25 -0.05 0.06 0.03 0.09 10 1 0.09 -0.03 0.08 -0.18 0.21 -0.32 0.30 0.05 0.18 11 6 -0.07 0.14 -0.03 0.02 -0.07 -0.14 0.03 0.20 0.09 12 6 0.14 0.00 0.12 0.04 0.00 0.03 0.00 -0.03 0.00 13 6 -0.07 -0.14 -0.03 0.02 0.07 -0.14 -0.03 0.20 -0.09 14 1 0.00 0.01 0.02 0.11 -0.22 -0.09 0.06 0.23 0.09 15 1 0.39 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 1 0.11 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 17 1 0.00 -0.01 0.02 0.11 0.22 -0.09 -0.06 0.23 -0.09 18 8 -0.05 0.38 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 19 8 -0.05 -0.38 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.04 -0.08 21 1 0.39 0.03 -0.06 0.03 -0.06 0.05 -0.18 0.04 -0.13 22 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.04 0.08 23 1 0.39 -0.03 -0.06 0.03 0.06 0.05 0.18 0.04 0.13 16 17 18 A A A Frequencies -- 831.4472 857.5403 862.9021 Red. masses -- 2.2196 2.7239 2.1597 Frc consts -- 0.9040 1.1802 0.9475 IR Inten -- 0.2023 4.2676 9.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 3 1 -0.06 0.12 -0.12 -0.06 0.15 0.00 -0.46 0.03 0.01 4 1 -0.06 -0.12 -0.12 0.06 0.15 0.00 -0.46 -0.03 0.01 5 6 0.02 0.08 0.11 0.03 -0.05 0.01 0.10 0.14 0.00 6 1 0.36 0.35 -0.02 0.08 -0.14 0.04 -0.07 -0.05 0.09 7 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.16 8 6 0.02 -0.08 0.11 -0.03 -0.05 -0.01 0.10 -0.14 0.00 9 1 0.36 -0.35 -0.02 -0.08 -0.14 -0.04 -0.07 0.05 0.09 10 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.16 11 6 0.00 0.07 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 12 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 13 6 0.00 -0.07 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 14 1 -0.06 0.15 0.05 -0.14 -0.23 0.26 0.02 -0.17 0.00 15 1 -0.06 0.00 -0.02 0.00 0.01 0.00 0.06 0.00 0.03 16 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 17 1 -0.06 -0.15 0.05 0.14 -0.23 -0.26 0.02 0.17 0.00 18 8 0.00 -0.03 -0.01 0.03 0.01 -0.02 0.02 0.02 0.00 19 8 0.00 0.03 -0.01 -0.03 0.01 0.02 0.02 -0.02 0.00 20 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 -0.01 21 1 -0.03 0.03 -0.13 -0.12 -0.30 0.31 -0.20 0.03 -0.01 22 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 -0.01 23 1 -0.03 -0.03 -0.13 0.12 -0.30 -0.31 -0.20 -0.03 -0.01 19 20 21 A A A Frequencies -- 912.8562 957.0024 973.8120 Red. masses -- 2.3525 2.3615 1.3530 Frc consts -- 1.1550 1.2743 0.7559 IR Inten -- 12.0948 0.0164 1.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.03 0.02 -0.11 0.13 0.02 0.00 0.02 2 6 -0.10 0.06 0.03 0.02 0.11 0.13 -0.02 0.00 -0.02 3 1 -0.26 0.06 0.03 0.10 0.12 0.41 -0.07 0.00 -0.05 4 1 0.26 0.06 -0.03 0.10 -0.12 0.41 0.07 0.00 0.05 5 6 0.04 -0.02 0.12 -0.01 -0.07 -0.01 0.03 -0.01 -0.01 6 1 0.42 -0.12 0.13 0.07 -0.30 0.07 -0.04 -0.03 0.00 7 1 -0.10 -0.10 -0.16 0.00 0.00 0.06 0.08 -0.02 0.06 8 6 -0.04 -0.02 -0.12 -0.01 0.07 -0.01 -0.03 -0.01 0.01 9 1 -0.42 -0.12 -0.13 0.07 0.30 0.07 0.04 -0.03 0.00 10 1 0.10 -0.10 0.16 0.00 0.00 0.06 -0.08 -0.02 -0.06 11 6 0.00 0.00 -0.13 -0.02 -0.05 -0.02 0.00 0.00 -0.01 12 6 0.00 0.12 0.00 0.01 0.00 0.01 0.00 0.02 0.00 13 6 0.00 0.00 0.13 -0.02 0.05 -0.02 0.00 0.00 0.01 14 1 0.00 0.17 -0.20 -0.11 -0.30 0.10 0.00 0.02 -0.02 15 1 0.00 0.06 0.00 0.04 0.00 0.02 0.00 0.00 0.00 16 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.03 0.00 17 1 0.00 0.17 0.20 -0.11 0.30 0.10 0.00 0.02 0.02 18 8 0.02 -0.06 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 19 8 -0.02 -0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 20 6 0.00 -0.02 0.01 -0.01 -0.04 -0.15 0.11 0.00 -0.04 21 1 0.07 -0.09 0.05 0.00 -0.04 -0.17 -0.68 0.05 -0.01 22 6 0.00 -0.02 -0.01 -0.01 0.04 -0.15 -0.11 0.00 0.04 23 1 -0.07 -0.09 -0.05 0.00 0.04 -0.17 0.68 0.05 0.01 22 23 24 A A A Frequencies -- 993.9870 997.7282 1000.3913 Red. masses -- 3.1194 4.9049 2.1502 Frc consts -- 1.8159 2.8768 1.2678 IR Inten -- 52.5184 9.6578 2.9603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 2 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 3 1 0.18 0.05 -0.11 0.17 0.00 -0.14 0.32 -0.07 0.27 4 1 -0.18 0.05 0.11 0.17 0.00 -0.13 -0.32 -0.07 -0.27 5 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 6 1 -0.24 0.02 -0.08 0.07 -0.17 0.05 0.12 0.13 0.01 7 1 0.13 0.00 0.13 -0.01 0.11 0.01 -0.22 0.14 -0.17 8 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 9 1 0.24 0.02 0.08 0.07 0.17 0.05 -0.12 0.13 -0.01 10 1 -0.13 0.00 -0.13 -0.01 -0.11 0.01 0.22 0.14 0.17 11 6 -0.11 -0.05 0.00 -0.21 0.13 -0.11 -0.01 0.02 0.01 12 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 13 6 0.11 -0.05 0.00 -0.21 -0.13 -0.11 0.01 0.02 -0.01 14 1 -0.39 0.00 0.00 -0.27 0.19 -0.13 -0.12 0.05 0.01 15 1 0.00 0.15 0.00 0.18 0.00 0.18 0.00 0.02 0.00 16 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.10 0.00 17 1 0.39 0.00 0.00 -0.27 -0.19 -0.13 0.12 0.05 -0.01 18 8 -0.05 -0.11 -0.04 0.05 -0.14 -0.01 -0.02 -0.03 -0.01 19 8 0.05 -0.11 0.04 0.05 0.14 -0.01 0.02 -0.03 0.01 20 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.12 21 1 0.11 0.04 -0.10 -0.07 0.04 0.00 -0.15 -0.17 0.26 22 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.12 23 1 -0.11 0.04 0.10 -0.07 -0.04 0.00 0.15 -0.17 -0.26 25 26 27 A A A Frequencies -- 1032.5890 1046.9737 1051.9052 Red. masses -- 3.8986 2.6727 2.4283 Frc consts -- 2.4491 1.7261 1.5831 IR Inten -- 0.7638 7.3770 8.8818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.15 0.00 -0.02 0.04 0.04 0.12 2 6 0.10 0.21 0.05 0.15 0.00 -0.02 0.04 -0.04 0.12 3 1 0.26 0.22 0.14 0.14 0.00 -0.06 0.16 -0.04 0.12 4 1 -0.26 0.22 -0.14 0.14 0.00 -0.06 0.16 0.04 0.12 5 6 -0.14 -0.03 -0.01 -0.05 0.13 -0.04 -0.05 0.15 -0.03 6 1 0.05 0.01 -0.04 -0.17 0.36 -0.12 -0.06 0.05 0.02 7 1 -0.24 0.00 -0.15 0.06 -0.07 0.00 -0.21 0.45 -0.08 8 6 0.14 -0.03 0.01 -0.05 -0.13 -0.04 -0.05 -0.15 -0.03 9 1 -0.05 0.01 0.04 -0.17 -0.36 -0.12 -0.06 -0.05 0.02 10 1 0.24 0.00 0.15 0.06 0.07 0.00 -0.21 -0.45 -0.08 11 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.05 0.10 -0.05 12 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.02 0.00 0.01 13 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.05 -0.10 -0.05 14 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.02 0.21 -0.09 15 1 0.00 -0.07 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 16 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 17 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.02 -0.21 -0.09 18 8 -0.04 0.05 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 8 0.04 0.05 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 6 0.04 -0.09 -0.08 -0.03 0.00 0.01 -0.02 -0.01 -0.05 21 1 -0.06 -0.18 -0.02 0.13 0.03 -0.02 0.04 -0.25 0.10 22 6 -0.04 -0.09 0.08 -0.03 0.00 0.01 -0.02 0.01 -0.05 23 1 0.06 -0.18 0.02 0.13 -0.03 -0.02 0.04 0.25 0.10 28 29 30 A A A Frequencies -- 1105.9450 1109.2691 1136.1639 Red. masses -- 6.0811 1.7933 2.6206 Frc consts -- 4.3823 1.3001 1.9931 IR Inten -- 17.6355 0.0235 155.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 -0.02 -0.01 0.11 0.03 0.00 0.00 2 6 -0.06 -0.01 0.02 0.02 -0.01 -0.11 0.03 0.00 0.00 3 1 -0.28 -0.01 0.14 0.15 -0.02 -0.45 -0.22 0.00 0.20 4 1 0.28 -0.01 -0.14 -0.15 -0.02 0.45 -0.22 0.00 0.20 5 6 0.00 -0.02 -0.02 -0.05 0.00 0.11 -0.01 0.00 -0.01 6 1 -0.06 -0.07 0.00 0.25 0.10 0.05 -0.03 0.02 -0.02 7 1 0.00 0.07 0.04 -0.17 -0.13 -0.18 0.07 -0.14 0.03 8 6 0.00 -0.02 0.02 0.05 0.00 -0.11 -0.01 0.00 -0.01 9 1 0.06 -0.07 0.00 -0.25 0.10 -0.05 -0.03 -0.02 -0.02 10 1 0.00 0.07 -0.04 0.17 -0.13 0.18 0.07 0.14 0.03 11 6 0.34 0.03 0.17 0.01 -0.03 0.06 0.09 -0.05 0.02 12 6 0.00 0.20 0.00 0.00 0.03 0.00 0.06 0.00 0.23 13 6 -0.34 0.03 -0.17 -0.01 -0.03 -0.06 0.09 0.05 0.02 14 1 0.22 0.26 0.08 0.01 -0.14 0.10 0.00 0.22 -0.09 15 1 0.00 -0.31 0.00 0.00 0.02 0.00 0.56 0.00 0.27 16 1 0.00 -0.10 0.00 0.00 -0.08 0.00 -0.10 0.00 -0.35 17 1 -0.22 0.26 -0.08 -0.01 -0.14 -0.10 0.00 -0.22 -0.09 18 8 -0.17 -0.07 -0.09 -0.02 -0.01 -0.02 -0.10 -0.05 -0.10 19 8 0.17 -0.07 0.09 0.02 -0.01 0.02 -0.10 0.05 -0.10 20 6 -0.03 -0.01 0.03 0.01 0.04 -0.01 -0.01 0.00 0.00 21 1 0.03 0.02 0.01 -0.01 0.19 -0.11 0.02 0.04 -0.02 22 6 0.03 -0.01 -0.03 -0.01 0.04 0.01 -0.01 0.00 0.00 23 1 -0.03 0.02 -0.01 0.01 0.19 0.11 0.02 -0.04 -0.02 31 32 33 A A A Frequencies -- 1147.7216 1169.8593 1190.7434 Red. masses -- 1.0389 1.3322 1.8394 Frc consts -- 0.8063 1.0742 1.5366 IR Inten -- 1.8273 12.7459 122.5286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 2 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 3 1 0.07 -0.01 0.30 -0.30 0.00 0.17 0.29 -0.01 -0.16 4 1 0.07 0.01 0.30 -0.30 0.00 0.17 0.29 0.01 -0.16 5 6 0.01 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.02 6 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.04 0.06 -0.01 7 1 -0.05 0.09 -0.03 0.16 -0.24 0.08 -0.12 0.18 -0.06 8 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 0.02 9 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.04 -0.06 -0.01 10 1 -0.05 -0.09 -0.03 0.16 0.24 0.08 -0.12 -0.18 -0.06 11 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 12 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.14 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 14 1 0.05 0.15 -0.07 -0.03 0.19 -0.10 -0.03 -0.36 0.18 15 1 -0.06 0.00 -0.02 -0.39 0.00 -0.12 -0.28 0.00 -0.05 16 1 0.02 0.00 0.05 0.26 0.00 0.44 0.23 0.00 0.33 17 1 0.05 -0.15 -0.07 -0.03 -0.19 -0.10 -0.03 0.36 0.18 18 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.04 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.10 0.01 -0.04 20 6 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 21 1 -0.02 0.49 -0.31 0.02 -0.10 0.06 -0.03 0.09 -0.04 22 6 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 23 1 -0.02 -0.49 -0.31 0.02 0.10 0.06 -0.03 -0.09 -0.04 34 35 36 A A A Frequencies -- 1205.4754 1216.8731 1254.3219 Red. masses -- 1.2522 1.0653 1.2581 Frc consts -- 1.0721 0.9294 1.1662 IR Inten -- 2.9850 0.1870 0.0904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 2 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 3 1 0.21 0.04 0.29 -0.01 0.00 0.04 -0.41 0.00 0.15 4 1 0.21 -0.04 0.29 0.01 0.00 -0.04 0.41 0.00 -0.15 5 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 6 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 -0.07 0.31 -0.08 7 1 0.10 -0.06 0.05 0.00 0.01 0.00 0.09 -0.38 0.01 8 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 9 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 0.07 0.31 0.08 10 1 0.10 0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 12 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 14 1 0.02 -0.02 0.01 0.01 0.09 -0.04 -0.10 0.16 -0.03 15 1 0.04 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 16 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.02 0.00 17 1 0.02 0.02 0.01 -0.01 0.09 0.04 0.10 0.16 0.03 18 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 19 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 20 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.04 -0.23 0.14 0.00 -0.01 0.00 0.00 -0.03 0.01 22 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.04 0.23 0.14 0.00 -0.01 0.00 0.00 -0.03 -0.01 37 38 39 A A A Frequencies -- 1265.1345 1276.5520 1317.4694 Red. masses -- 1.6954 1.3503 1.3852 Frc consts -- 1.5988 1.2964 1.4166 IR Inten -- 1.7112 0.8602 0.3944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 1 -0.14 -0.06 -0.23 0.40 0.02 0.25 0.21 0.02 0.13 4 1 -0.14 0.06 -0.23 -0.40 0.02 -0.25 -0.21 0.02 -0.13 5 6 0.01 0.01 -0.04 0.05 -0.01 0.06 -0.02 0.03 -0.01 6 1 -0.15 0.10 -0.06 -0.17 0.41 -0.08 0.14 -0.18 0.06 7 1 0.26 -0.31 0.14 0.11 -0.19 0.02 0.02 -0.01 0.01 8 6 0.01 -0.01 -0.04 -0.05 -0.01 -0.06 0.02 0.03 0.01 9 1 -0.15 -0.10 -0.06 0.17 0.41 0.08 -0.14 -0.18 -0.06 10 1 0.26 0.31 0.14 -0.11 -0.19 -0.02 -0.02 -0.01 -0.01 11 6 0.05 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 12 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.05 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 14 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 15 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 16 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 17 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 21 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 22 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 23 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 40 41 42 A A A Frequencies -- 1334.7068 1348.0905 1350.7839 Red. masses -- 1.3330 1.2357 1.4627 Frc consts -- 1.3991 1.3231 1.5724 IR Inten -- 0.2583 1.9237 0.4050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.03 0.02 0.00 0.04 -0.02 -0.10 2 6 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 -0.04 -0.02 0.10 3 1 0.09 -0.01 0.24 0.24 -0.01 0.12 0.18 -0.03 -0.44 4 1 -0.09 -0.01 -0.24 0.24 0.01 0.12 -0.18 -0.03 0.44 5 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.03 -0.02 6 1 0.20 -0.27 0.09 0.16 -0.16 0.07 -0.02 0.01 -0.01 7 1 0.21 -0.33 0.12 0.20 -0.21 0.12 0.19 -0.32 0.11 8 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.03 0.02 9 1 -0.20 -0.27 -0.09 0.16 0.16 0.07 0.02 0.01 0.01 10 1 -0.21 -0.33 -0.12 0.20 0.21 0.12 -0.19 -0.32 -0.11 11 6 0.00 0.03 -0.01 -0.03 0.02 0.01 0.05 -0.02 -0.03 12 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.03 0.01 -0.03 -0.02 0.01 -0.05 -0.02 0.03 14 1 0.10 -0.18 0.06 0.50 -0.10 0.01 -0.22 0.08 -0.05 15 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 16 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.15 0.00 17 1 -0.10 -0.18 -0.06 0.50 0.10 0.01 0.22 0.08 0.05 18 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 21 1 -0.01 0.25 -0.15 0.00 0.00 0.00 0.00 -0.12 0.12 22 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 23 1 0.01 0.25 0.15 0.00 0.00 0.00 0.00 -0.12 -0.12 43 44 45 A A A Frequencies -- 1361.0356 1368.0452 1407.0500 Red. masses -- 1.2705 1.4324 1.4877 Frc consts -- 1.3867 1.5795 1.7354 IR Inten -- 0.0255 2.4193 1.4127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 6 0.02 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 1 -0.01 -0.02 -0.12 0.40 0.00 -0.13 0.01 0.03 -0.41 4 1 0.01 -0.02 0.12 0.40 0.00 -0.13 0.01 -0.03 -0.41 5 6 -0.02 0.02 -0.01 0.00 0.05 -0.01 0.01 -0.05 -0.01 6 1 0.04 -0.03 0.01 0.07 -0.09 0.04 -0.16 0.20 -0.09 7 1 0.06 -0.09 0.04 0.15 -0.16 0.08 -0.02 0.07 0.02 8 6 0.02 0.02 0.01 0.00 -0.05 -0.01 0.01 0.05 -0.01 9 1 -0.04 -0.03 -0.01 0.07 0.09 0.04 -0.16 -0.20 -0.09 10 1 -0.06 -0.09 -0.04 0.15 0.16 0.08 -0.02 -0.07 0.02 11 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 14 1 0.54 -0.02 -0.02 -0.34 0.30 -0.16 0.41 0.18 -0.14 15 1 0.00 0.17 0.00 0.00 0.00 0.00 0.03 0.00 0.01 16 1 0.00 0.21 0.00 0.01 0.00 0.01 0.03 0.00 0.05 17 1 -0.54 -0.02 0.02 -0.34 -0.30 -0.16 0.41 -0.18 -0.14 18 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 19 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.03 21 1 0.02 -0.31 0.18 -0.01 0.02 -0.01 0.00 0.02 -0.05 22 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.03 23 1 -0.02 -0.31 -0.18 -0.01 -0.02 -0.01 0.00 -0.02 -0.05 46 47 48 A A A Frequencies -- 1421.6315 1448.2100 1501.6865 Red. masses -- 1.6472 1.2825 1.0791 Frc consts -- 1.9614 1.5848 1.4337 IR Inten -- 0.6961 9.9200 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 2 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 3 1 -0.01 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 4 1 0.01 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 6 1 -0.07 0.19 -0.07 -0.01 -0.02 0.01 -0.43 -0.23 0.13 7 1 0.00 0.06 0.05 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 8 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 9 1 0.07 0.19 0.07 0.01 -0.02 -0.01 0.43 -0.23 -0.13 10 1 0.00 0.06 -0.05 0.02 0.00 0.03 0.13 -0.24 0.41 11 6 -0.04 -0.03 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 13 6 0.04 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 14 1 0.34 0.17 -0.10 -0.20 0.08 -0.01 0.05 0.02 -0.01 15 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 16 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 17 1 -0.34 0.17 0.10 0.20 0.08 0.01 -0.05 0.02 0.01 18 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 19 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 -0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 22 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 49 50 51 A A A Frequencies -- 1520.8895 1565.1638 1690.7065 Red. masses -- 1.0949 1.0959 5.7646 Frc consts -- 1.4921 1.5817 9.7086 IR Inten -- 3.4658 3.6953 1.2448 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 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 4 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 5 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 7 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.02 0.00 -0.05 8 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.02 0.00 -0.05 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 14 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.02 15 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 16 1 0.00 0.00 -0.01 0.15 0.00 0.69 0.01 0.00 0.04 17 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 -0.06 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 -0.06 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 52 53 54 A A A Frequencies -- 3002.6347 3037.1077 3042.5363 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6374 5.8961 5.8259 IR Inten -- 106.7830 3.0242 31.0002 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 4 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.04 6 1 0.00 0.00 0.00 -0.01 -0.07 -0.20 0.03 0.21 0.58 7 1 0.00 0.00 0.00 -0.06 -0.02 0.04 0.20 0.08 -0.14 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.04 9 1 0.00 0.00 0.00 0.01 -0.07 0.20 -0.03 0.21 -0.58 10 1 0.00 0.00 0.00 0.06 -0.02 -0.04 -0.20 0.08 0.14 11 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.02 12 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 0.02 14 1 0.00 0.01 0.03 0.05 0.25 0.62 0.01 0.08 0.20 15 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.03 -0.05 0.25 -0.62 -0.01 0.08 -0.20 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.8494 3056.5254 3062.8171 Red. masses -- 1.0819 1.0723 1.1033 Frc consts -- 5.9333 5.9022 6.0982 IR Inten -- 8.5205 96.6862 86.9439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 4 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 5 6 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 6 1 -0.01 -0.12 -0.32 0.02 0.18 0.49 0.00 -0.03 -0.09 7 1 -0.11 -0.05 0.08 0.21 0.09 -0.15 -0.05 -0.02 0.03 8 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.00 0.00 0.00 9 1 -0.01 0.12 -0.32 0.02 -0.18 0.49 0.00 0.03 -0.09 10 1 -0.11 0.05 0.08 0.21 -0.09 -0.15 -0.05 0.02 0.03 11 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 12 6 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.07 0.00 0.05 13 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 14 1 0.04 0.22 0.54 0.02 0.12 0.28 -0.02 -0.09 -0.21 15 1 0.01 0.00 -0.11 0.01 0.00 -0.12 0.02 0.00 -0.31 16 1 0.17 0.00 -0.05 0.26 0.00 -0.07 0.84 0.00 -0.23 17 1 0.04 -0.22 0.54 0.02 -0.12 0.28 -0.02 0.09 -0.21 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3092.5016 3096.2655 3097.6005 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1834 6.1515 6.1536 IR Inten -- 8.0584 58.6664 7.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 1 -0.01 0.37 -0.01 -0.01 0.59 -0.02 -0.01 0.69 -0.02 4 1 0.01 0.37 0.01 0.01 0.59 0.02 -0.01 -0.69 -0.02 5 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 6 1 0.02 0.09 0.22 -0.01 -0.04 -0.09 0.01 0.04 0.11 7 1 -0.43 -0.19 0.27 0.29 0.13 -0.18 -0.02 -0.01 0.01 8 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 9 1 -0.02 0.09 -0.22 0.01 -0.04 0.09 0.01 -0.04 0.11 10 1 0.43 -0.19 -0.27 -0.29 0.13 0.18 -0.02 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 0.04 0.09 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 17 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 -0.04 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 0.03 0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.02 0.00 -0.03 0.03 0.00 -0.03 0.03 61 62 63 A A A Frequencies -- 3111.9220 3183.5186 3205.9259 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2824 6.4836 6.6752 IR Inten -- 43.6557 6.2297 24.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.50 0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.50 -0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 21 1 0.00 0.00 0.00 -0.04 -0.39 -0.58 0.04 0.40 0.58 22 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 23 1 0.00 0.00 0.00 0.04 -0.39 0.58 0.04 -0.40 0.58 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.243641552.220261703.05512 X 0.99968 0.00000 0.02534 Y 0.00000 1.00000 0.00000 Z -0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04100 1.16268 1.05971 Zero-point vibrational energy 523375.4 (Joules/Mol) 125.08972 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.56 261.99 318.52 321.69 490.37 (Kelvin) 502.65 587.24 694.80 816.82 921.89 938.48 1056.38 1069.73 1134.74 1167.57 1196.27 1233.81 1241.52 1313.39 1376.91 1401.10 1430.12 1435.51 1439.34 1485.66 1506.36 1513.46 1591.21 1595.99 1634.68 1651.31 1683.16 1713.21 1734.41 1750.81 1804.69 1820.24 1836.67 1895.54 1920.34 1939.60 1943.47 1958.22 1968.31 2024.43 2045.41 2083.65 2160.59 2188.22 2251.92 2432.55 4320.12 4369.72 4377.53 4389.49 4397.65 4406.71 4449.41 4454.83 4456.75 4477.36 4580.37 4612.61 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207488 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166364 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395005 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.928 88.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.336 Vibration 1 0.600 1.962 3.849 Vibration 2 0.630 1.864 2.307 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300659D-76 -76.521925 -176.198244 Total V=0 0.147696D+16 15.169368 34.928761 Vib (Bot) 0.745199D-90 -90.127728 -207.526763 Vib (Bot) 1 0.251987D+01 0.401378 0.924208 Vib (Bot) 2 0.110223D+01 0.042273 0.097337 Vib (Bot) 3 0.892977D+00 -0.049160 -0.113195 Vib (Bot) 4 0.883336D+00 -0.053874 -0.124050 Vib (Bot) 5 0.544532D+00 -0.263976 -0.607828 Vib (Bot) 6 0.528322D+00 -0.277101 -0.638049 Vib (Bot) 7 0.434070D+00 -0.362440 -0.834550 Vib (Bot) 8 0.345467D+00 -0.461593 -1.062857 Vib (Bot) 9 0.271707D+00 -0.565898 -1.303029 Vib (V=0) 0.366071D+02 1.563565 3.600242 Vib (V=0) 1 0.306900D+01 0.486997 1.121351 Vib (V=0) 2 0.171034D+01 0.233082 0.536690 Vib (V=0) 3 0.152343D+01 0.182822 0.420964 Vib (V=0) 4 0.151503D+01 0.180421 0.415434 Vib (V=0) 5 0.123927D+01 0.093165 0.214520 Vib (V=0) 6 0.122741D+01 0.088989 0.204906 Vib (V=0) 7 0.116213D+01 0.065255 0.150255 Vib (V=0) 8 0.110774D+01 0.044438 0.102322 Vib (V=0) 9 0.106906D+01 0.029001 0.066776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547297D+06 5.738223 13.212748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019828 -0.000031198 0.000066976 2 6 0.000019328 0.000031246 0.000067303 3 1 -0.000000529 -0.000018342 -0.000006698 4 1 -0.000000640 0.000018427 -0.000006675 5 6 -0.000023042 0.000024251 -0.000008172 6 1 0.000004095 -0.000003638 -0.000006059 7 1 0.000013610 -0.000002066 0.000003428 8 6 -0.000023199 -0.000024064 -0.000008048 9 1 0.000004127 0.000003571 -0.000006063 10 1 0.000013648 0.000002067 0.000003447 11 6 -0.000060861 -0.000058788 0.000012191 12 6 -0.000015326 -0.000000308 0.000072857 13 6 -0.000060864 0.000058611 0.000011736 14 1 -0.000008767 -0.000012502 -0.000006030 15 1 0.000014334 0.000000134 0.000000477 16 1 0.000017662 -0.000000102 -0.000026851 17 1 -0.000008809 0.000012371 -0.000006122 18 8 0.000045601 -0.000019369 -0.000049077 19 8 0.000045897 0.000019822 -0.000048424 20 6 0.000001278 0.000053444 -0.000024922 21 1 0.000000494 -0.000012255 -0.000005107 22 6 0.000001609 -0.000053642 -0.000024986 23 1 0.000000527 0.000012330 -0.000005181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072857 RMS 0.000028067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059772 RMS 0.000011872 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00159 0.00352 0.00476 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05560 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08588 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11072 0.11404 0.12300 Eigenvalues --- 0.17022 0.17323 0.19544 0.20258 0.22013 Eigenvalues --- 0.22872 0.23930 0.24515 0.24563 0.26981 Eigenvalues --- 0.27485 0.29648 0.30106 0.31370 0.32166 Eigenvalues --- 0.32832 0.32899 0.33244 0.33486 0.33873 Eigenvalues --- 0.33938 0.33997 0.34212 0.34844 0.35942 Eigenvalues --- 0.36037 0.39912 0.53142 Angle between quadratic step and forces= 66.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018426 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 -0.00002 0.00000 -0.00006 -0.00006 2.06592 R2 2.94239 0.00000 0.00000 -0.00001 -0.00001 2.94239 R3 2.92781 -0.00002 0.00000 -0.00016 -0.00016 2.92765 R4 2.85509 0.00003 0.00000 0.00017 0.00017 2.85525 R5 2.06598 -0.00002 0.00000 -0.00006 -0.00006 2.06592 R6 2.94240 0.00000 0.00000 -0.00001 -0.00001 2.94239 R7 2.92781 -0.00002 0.00000 -0.00016 -0.00016 2.92765 R8 2.85509 0.00003 0.00000 0.00017 0.00017 2.85525 R9 2.07223 -0.00001 0.00000 -0.00002 -0.00002 2.07221 R10 2.06600 -0.00001 0.00000 -0.00005 -0.00005 2.06595 R11 2.93968 0.00001 0.00000 0.00009 0.00009 2.93978 R12 2.07223 -0.00001 0.00000 -0.00002 -0.00002 2.07221 R13 2.06600 -0.00001 0.00000 -0.00005 -0.00005 2.06595 R14 2.93609 -0.00006 0.00000 -0.00033 -0.00033 2.93576 R15 2.07286 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R16 2.69313 0.00006 0.00000 0.00020 0.00020 2.69333 R17 2.07873 0.00000 0.00000 0.00004 0.00004 2.07878 R18 2.07290 0.00001 0.00000 0.00006 0.00006 2.07296 R19 2.67212 -0.00002 0.00000 -0.00011 -0.00011 2.67201 R20 2.67212 -0.00003 0.00000 -0.00012 -0.00012 2.67201 R21 2.07286 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R22 2.69313 0.00006 0.00000 0.00020 0.00020 2.69333 R23 2.05196 0.00001 0.00000 0.00003 0.00003 2.05199 R24 2.52952 -0.00003 0.00000 -0.00006 -0.00006 2.52946 R25 2.05196 0.00001 0.00000 0.00003 0.00003 2.05199 A1 1.93854 0.00000 0.00000 0.00004 0.00004 1.93858 A2 1.91592 0.00001 0.00000 0.00007 0.00007 1.91600 A3 1.96492 0.00000 0.00000 -0.00008 -0.00008 1.96484 A4 1.85148 0.00000 0.00000 0.00010 0.00010 1.85158 A5 1.88958 0.00000 0.00000 -0.00006 -0.00006 1.88951 A6 1.89949 -0.00001 0.00000 -0.00006 -0.00006 1.89943 A7 1.93854 0.00000 0.00000 0.00004 0.00004 1.93858 A8 1.91592 0.00001 0.00000 0.00007 0.00007 1.91600 A9 1.96492 0.00000 0.00000 -0.00008 -0.00008 1.96484 A10 1.85147 0.00000 0.00000 0.00011 0.00011 1.85158 A11 1.88957 0.00000 0.00000 -0.00006 -0.00006 1.88951 A12 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A13 1.91190 0.00000 0.00000 -0.00001 -0.00001 1.91189 A14 1.90647 0.00000 0.00000 -0.00002 -0.00002 1.90645 A15 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A16 1.86436 0.00000 0.00000 0.00005 0.00005 1.86441 A17 1.93453 0.00000 0.00000 -0.00004 -0.00004 1.93448 A18 1.93702 0.00001 0.00000 0.00004 0.00004 1.93707 A19 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A20 1.91190 0.00000 0.00000 -0.00001 -0.00001 1.91189 A21 1.90647 0.00000 0.00000 -0.00002 -0.00002 1.90645 A22 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A23 1.93702 0.00001 0.00000 0.00004 0.00004 1.93707 A24 1.86436 0.00000 0.00000 0.00005 0.00005 1.86441 A25 1.91134 0.00001 0.00000 0.00007 0.00007 1.91142 A26 1.90776 -0.00001 0.00000 0.00002 0.00002 1.90778 A27 1.98518 0.00000 0.00000 -0.00012 -0.00012 1.98506 A28 1.95361 0.00000 0.00000 -0.00008 -0.00008 1.95353 A29 1.83121 -0.00001 0.00000 0.00004 0.00004 1.83125 A30 1.87455 0.00001 0.00000 0.00006 0.00006 1.87461 A31 1.92048 -0.00002 0.00000 -0.00031 -0.00031 1.92016 A32 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A33 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A34 1.89981 0.00002 0.00000 0.00016 0.00016 1.89997 A35 1.89981 0.00002 0.00000 0.00016 0.00016 1.89997 A36 1.88456 -0.00001 0.00000 0.00011 0.00011 1.88467 A37 1.91134 0.00001 0.00000 0.00007 0.00007 1.91142 A38 1.90776 -0.00001 0.00000 0.00002 0.00002 1.90778 A39 1.98517 0.00000 0.00000 -0.00011 -0.00011 1.98506 A40 1.95361 0.00000 0.00000 -0.00008 -0.00008 1.95353 A41 1.83121 -0.00001 0.00000 0.00004 0.00004 1.83125 A42 1.87455 0.00001 0.00000 0.00006 0.00006 1.87461 A43 1.89774 0.00001 0.00000 0.00008 0.00008 1.89782 A44 1.89774 0.00001 0.00000 0.00008 0.00008 1.89782 A45 2.12157 -0.00001 0.00000 -0.00009 -0.00009 2.12149 A46 1.99732 0.00000 0.00000 -0.00002 -0.00002 1.99730 A47 2.16429 0.00001 0.00000 0.00011 0.00011 2.16439 A48 1.99732 0.00000 0.00000 -0.00002 -0.00002 1.99730 A49 2.12157 -0.00001 0.00000 -0.00009 -0.00009 2.12149 A50 2.16429 0.00001 0.00000 0.00011 0.00011 2.16440 D1 -3.12046 0.00000 0.00000 0.00004 0.00004 -3.12043 D2 1.03921 0.00000 0.00000 0.00011 0.00011 1.03932 D3 -0.99729 0.00000 0.00000 0.00006 0.00006 -0.99723 D4 1.08168 -0.00001 0.00000 -0.00013 -0.00013 1.08154 D5 -1.04183 0.00000 0.00000 -0.00007 -0.00007 -1.04190 D6 -3.07833 0.00000 0.00000 -0.00011 -0.00011 -3.07844 D7 -0.95468 -0.00001 0.00000 -0.00008 -0.00008 -0.95476 D8 -3.07819 0.00000 0.00000 -0.00001 -0.00001 -3.07820 D9 1.16850 0.00000 0.00000 -0.00006 -0.00006 1.16844 D10 3.10409 0.00000 0.00000 -0.00008 -0.00008 3.10400 D11 -1.03305 0.00000 0.00000 -0.00012 -0.00012 -1.03318 D12 1.06171 0.00000 0.00000 -0.00011 -0.00011 1.06160 D13 -1.08327 0.00000 0.00000 0.00006 0.00006 -1.08320 D14 1.06278 0.00000 0.00000 0.00002 0.00002 1.06280 D15 -3.12564 0.00000 0.00000 0.00003 0.00003 -3.12560 D16 0.94641 0.00000 0.00000 0.00001 0.00001 0.94642 D17 3.09246 0.00000 0.00000 -0.00003 -0.00003 3.09243 D18 -1.09596 0.00000 0.00000 -0.00002 -0.00002 -1.09597 D19 0.01551 0.00000 0.00000 0.00006 0.00006 0.01556 D20 -3.12544 0.00000 0.00000 0.00004 0.00004 -3.12540 D21 -2.13440 0.00000 0.00000 0.00011 0.00011 -2.13429 D22 1.00784 0.00001 0.00000 0.00009 0.00009 1.00793 D23 2.14370 0.00000 0.00000 0.00005 0.00005 2.14375 D24 -0.99725 0.00001 0.00000 0.00003 0.00003 -0.99722 D25 -1.03920 0.00000 0.00000 -0.00011 -0.00011 -1.03932 D26 0.99730 0.00000 0.00000 -0.00007 -0.00007 0.99723 D27 3.12047 0.00000 0.00000 -0.00004 -0.00004 3.12043 D28 1.04184 0.00000 0.00000 0.00006 0.00006 1.04190 D29 3.07834 0.00000 0.00000 0.00010 0.00010 3.07844 D30 -1.08167 0.00001 0.00000 0.00013 0.00013 -1.08154 D31 3.07820 0.00000 0.00000 0.00001 0.00001 3.07820 D32 -1.16849 0.00000 0.00000 0.00005 0.00005 -1.16844 D33 0.95469 0.00001 0.00000 0.00008 0.00008 0.95476 D34 -3.10407 0.00000 0.00000 0.00007 0.00007 -3.10400 D35 1.03307 0.00000 0.00000 0.00011 0.00011 1.03318 D36 -1.06170 0.00000 0.00000 0.00009 0.00009 -1.06160 D37 1.08328 0.00000 0.00000 -0.00008 -0.00008 1.08320 D38 -1.06276 0.00000 0.00000 -0.00004 -0.00004 -1.06280 D39 3.12566 0.00000 0.00000 -0.00005 -0.00005 3.12560 D40 -0.94639 0.00000 0.00000 -0.00003 -0.00003 -0.94642 D41 -3.09244 0.00000 0.00000 0.00001 0.00001 -3.09243 D42 1.09598 0.00000 0.00000 -0.00001 -0.00001 1.09597 D43 3.12544 0.00000 0.00000 -0.00004 -0.00004 3.12540 D44 -0.01550 0.00000 0.00000 -0.00006 -0.00006 -0.01556 D45 -1.00784 -0.00001 0.00000 -0.00009 -0.00009 -1.00793 D46 2.13440 0.00000 0.00000 -0.00011 -0.00011 2.13429 D47 0.99725 -0.00001 0.00000 -0.00003 -0.00003 0.99722 D48 -2.14370 0.00000 0.00000 -0.00005 -0.00005 -2.14375 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10981 0.00000 0.00000 -0.00005 -0.00005 2.10976 D51 -2.10465 0.00000 0.00000 0.00002 0.00002 -2.10463 D52 -2.10982 0.00000 0.00000 0.00006 0.00006 -2.10976 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.06872 0.00000 0.00000 0.00007 0.00007 2.06879 D55 2.10464 0.00000 0.00000 -0.00001 -0.00001 2.10463 D56 -2.06873 0.00000 0.00000 -0.00006 -0.00006 -2.06879 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D59 -2.11863 0.00000 0.00000 -0.00001 -0.00001 -2.11864 D60 2.13704 0.00000 0.00000 -0.00006 -0.00006 2.13699 D61 2.11860 0.00000 0.00000 0.00004 0.00004 2.11864 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -2.02753 0.00000 0.00000 -0.00003 -0.00003 -2.02756 D64 -2.13708 0.00000 0.00000 0.00010 0.00010 -2.13699 D65 2.02748 0.00000 0.00000 0.00007 0.00007 2.02756 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 -1.86126 -0.00001 0.00000 -0.00055 -0.00055 -1.86181 D68 0.22717 0.00000 0.00000 -0.00050 -0.00050 0.22667 D69 2.30849 -0.00001 0.00000 -0.00055 -0.00055 2.30795 D70 1.73307 0.00000 0.00000 0.00079 0.00079 1.73386 D71 -2.43893 -0.00001 0.00000 0.00048 0.00048 -2.43846 D72 -0.37914 0.00001 0.00000 0.00081 0.00081 -0.37833 D73 -1.73308 0.00000 0.00000 -0.00077 -0.00077 -1.73386 D74 2.43892 0.00001 0.00000 -0.00046 -0.00046 2.43846 D75 0.37913 -0.00001 0.00000 -0.00080 -0.00080 0.37833 D76 1.86130 0.00001 0.00000 0.00051 0.00051 1.86181 D77 -0.22713 0.00000 0.00000 0.00046 0.00046 -0.22667 D78 -2.30846 0.00001 0.00000 0.00051 0.00051 -2.30795 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14093 0.00000 0.00000 0.00002 0.00002 3.14095 D81 -3.14093 0.00000 0.00000 -0.00002 -0.00002 -3.14095 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-6.964620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,8) 1.557 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,5) 1.557 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5493 -DE/DX = 0.0 ! ! R8 R(2,22) 1.5108 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5556 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0966 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5537 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.0969 -DE/DX = 0.0 ! ! R16 R(11,18) 1.4251 -DE/DX = 0.0001 ! ! R17 R(12,15) 1.1 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0969 -DE/DX = 0.0 ! ! R19 R(12,18) 1.414 -DE/DX = 0.0 ! ! R20 R(12,19) 1.414 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0969 -DE/DX = 0.0 ! ! R22 R(13,19) 1.4251 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0859 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3386 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0859 -DE/DX = 0.0 ! ! A1 A(4,1,8) 111.0704 -DE/DX = 0.0 ! ! A2 A(4,1,13) 109.7743 -DE/DX = 0.0 ! ! A3 A(4,1,20) 112.5817 -DE/DX = 0.0 ! ! A4 A(8,1,13) 106.0818 -DE/DX = 0.0 ! ! A5 A(8,1,20) 108.2647 -DE/DX = 0.0 ! ! A6 A(13,1,20) 108.8328 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.0703 -DE/DX = 0.0 ! ! A8 A(3,2,11) 109.7743 -DE/DX = 0.0 ! ! A9 A(3,2,22) 112.5817 -DE/DX = 0.0 ! ! A10 A(5,2,11) 106.0815 -DE/DX = 0.0 ! ! A11 A(5,2,22) 108.2646 -DE/DX = 0.0 ! ! A12 A(11,2,22) 108.8331 -DE/DX = 0.0 ! ! A13 A(2,5,6) 109.5437 -DE/DX = 0.0 ! ! A14 A(2,5,7) 109.2329 -DE/DX = 0.0 ! ! A15 A(2,5,8) 109.3743 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.82 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.8401 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.9832 -DE/DX = 0.0 ! ! A19 A(1,8,5) 109.3742 -DE/DX = 0.0 ! ! A20 A(1,8,9) 109.5437 -DE/DX = 0.0 ! ! A21 A(1,8,10) 109.2329 -DE/DX = 0.0 ! ! A22 A(5,8,9) 110.8401 -DE/DX = 0.0 ! ! A23 A(5,8,10) 110.9832 -DE/DX = 0.0 ! ! A24 A(9,8,10) 106.82 -DE/DX = 0.0 ! ! A25 A(2,11,13) 109.5119 -DE/DX = 0.0 ! ! A26 A(2,11,14) 109.3064 -DE/DX = 0.0 ! ! A27 A(2,11,18) 113.7427 -DE/DX = 0.0 ! ! A28 A(13,11,14) 111.9337 -DE/DX = 0.0 ! ! A29 A(13,11,18) 104.9207 -DE/DX = 0.0 ! ! A30 A(14,11,18) 107.4038 -DE/DX = 0.0 ! ! A31 A(15,12,16) 110.0351 -DE/DX = 0.0 ! ! A32 A(15,12,18) 110.535 -DE/DX = 0.0 ! ! A33 A(15,12,19) 110.5348 -DE/DX = 0.0 ! ! A34 A(16,12,18) 108.8511 -DE/DX = 0.0 ! ! A35 A(16,12,19) 108.8513 -DE/DX = 0.0 ! ! A36 A(18,12,19) 107.9774 -DE/DX = 0.0 ! ! A37 A(1,13,11) 109.512 -DE/DX = 0.0 ! ! A38 A(1,13,17) 109.3067 -DE/DX = 0.0 ! ! A39 A(1,13,19) 113.7421 -DE/DX = 0.0 ! ! A40 A(11,13,17) 111.9336 -DE/DX = 0.0 ! ! A41 A(11,13,19) 104.9208 -DE/DX = 0.0 ! ! A42 A(17,13,19) 107.404 -DE/DX = 0.0 ! ! A43 A(11,18,12) 108.7323 -DE/DX = 0.0 ! ! A44 A(12,19,13) 108.7324 -DE/DX = 0.0 ! ! A45 A(1,20,21) 121.5571 -DE/DX = 0.0 ! ! A46 A(1,20,22) 114.4382 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0046 -DE/DX = 0.0 ! ! A48 A(2,22,20) 114.4382 -DE/DX = 0.0 ! ! A49 A(2,22,23) 121.5572 -DE/DX = 0.0 ! ! A50 A(20,22,23) 124.0046 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) -178.7894 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 59.5423 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -57.1406 -DE/DX = 0.0 ! ! D4 D(13,1,8,5) 61.9756 -DE/DX = 0.0 ! ! D5 D(13,1,8,9) -59.6926 -DE/DX = 0.0 ! ! D6 D(13,1,8,10) -176.3755 -DE/DX = 0.0 ! ! D7 D(20,1,8,5) -54.699 -DE/DX = 0.0 ! ! D8 D(20,1,8,9) -176.3672 -DE/DX = 0.0 ! ! D9 D(20,1,8,10) 66.9499 -DE/DX = 0.0 ! ! D10 D(4,1,13,11) 177.851 -DE/DX = 0.0 ! ! D11 D(4,1,13,17) -59.1896 -DE/DX = 0.0 ! ! D12 D(4,1,13,19) 60.8318 -DE/DX = 0.0 ! ! D13 D(8,1,13,11) -62.0665 -DE/DX = 0.0 ! ! D14 D(8,1,13,17) 60.8928 -DE/DX = 0.0 ! ! D15 D(8,1,13,19) -179.0858 -DE/DX = 0.0 ! ! D16 D(20,1,13,11) 54.2255 -DE/DX = 0.0 ! ! D17 D(20,1,13,17) 177.1849 -DE/DX = 0.0 ! ! D18 D(20,1,13,19) -62.7937 -DE/DX = 0.0 ! ! D19 D(4,1,20,21) 0.8884 -DE/DX = 0.0 ! ! D20 D(4,1,20,22) -179.0745 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -122.2921 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 57.7449 -DE/DX = 0.0 ! ! D23 D(13,1,20,21) 122.8247 -DE/DX = 0.0 ! ! D24 D(13,1,20,22) -57.1383 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -59.5419 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 57.141 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) 178.7898 -DE/DX = 0.0 ! ! D28 D(11,2,5,6) 59.6929 -DE/DX = 0.0 ! ! D29 D(11,2,5,7) 176.3758 -DE/DX = 0.0 ! ! D30 D(11,2,5,8) -61.9754 -DE/DX = 0.0 ! ! D31 D(22,2,5,6) 176.3677 -DE/DX = 0.0 ! ! D32 D(22,2,5,7) -66.9494 -DE/DX = 0.0 ! ! D33 D(22,2,5,8) 54.6994 -DE/DX = 0.0 ! ! D34 D(3,2,11,13) -177.8502 -DE/DX = 0.0 ! ! D35 D(3,2,11,14) 59.1905 -DE/DX = 0.0 ! ! D36 D(3,2,11,18) -60.8308 -DE/DX = 0.0 ! ! D37 D(5,2,11,13) 62.0675 -DE/DX = 0.0 ! ! D38 D(5,2,11,14) -60.8917 -DE/DX = 0.0 ! ! D39 D(5,2,11,18) 179.087 -DE/DX = 0.0 ! ! D40 D(22,2,11,13) -54.2244 -DE/DX = 0.0 ! ! D41 D(22,2,11,14) -177.1837 -DE/DX = 0.0 ! ! D42 D(22,2,11,18) 62.795 -DE/DX = 0.0 ! ! D43 D(3,2,22,20) 179.0747 -DE/DX = 0.0 ! ! D44 D(3,2,22,23) -0.8884 -DE/DX = 0.0 ! ! D45 D(5,2,22,20) -57.7449 -DE/DX = 0.0 ! ! D46 D(5,2,22,23) 122.2921 -DE/DX = 0.0 ! ! D47 D(11,2,22,20) 57.1381 -DE/DX = 0.0 ! ! D48 D(11,2,22,23) -122.825 -DE/DX = 0.0 ! ! D49 D(2,5,8,1) -0.0003 -DE/DX = 0.0 ! ! D50 D(2,5,8,9) 120.883 -DE/DX = 0.0 ! ! D51 D(2,5,8,10) -120.5876 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -120.8837 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) -0.0003 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) 118.529 -DE/DX = 0.0 ! ! D55 D(7,5,8,1) 120.587 -DE/DX = 0.0 ! ! D56 D(7,5,8,9) -118.5297 -DE/DX = 0.0 ! ! D57 D(7,5,8,10) -0.0004 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.0008 -DE/DX = 0.0 ! ! D59 D(2,11,13,17) -121.3887 -DE/DX = 0.0 ! ! D60 D(2,11,13,19) 122.4436 -DE/DX = 0.0 ! ! D61 D(14,11,13,1) 121.3869 -DE/DX = 0.0 ! ! D62 D(14,11,13,17) -0.0011 -DE/DX = 0.0 ! ! D63 D(14,11,13,19) -116.1687 -DE/DX = 0.0 ! ! D64 D(18,11,13,1) -122.4457 -DE/DX = 0.0 ! ! D65 D(18,11,13,17) 116.1663 -DE/DX = 0.0 ! ! D66 D(18,11,13,19) -0.0014 -DE/DX = 0.0 ! ! D67 D(2,11,18,12) -106.6424 -DE/DX = 0.0 ! ! D68 D(13,11,18,12) 13.0159 -DE/DX = 0.0 ! ! D69 D(14,11,18,12) 132.267 -DE/DX = 0.0 ! ! D70 D(15,12,18,11) 99.2973 -DE/DX = 0.0 ! ! D71 D(16,12,18,11) -139.7407 -DE/DX = 0.0 ! ! D72 D(19,12,18,11) -21.7234 -DE/DX = 0.0 ! ! D73 D(15,12,19,13) -99.2985 -DE/DX = 0.0 ! ! D74 D(16,12,19,13) 139.7396 -DE/DX = 0.0 ! ! D75 D(18,12,19,13) 21.7224 -DE/DX = 0.0 ! ! D76 D(1,13,19,12) 106.6444 -DE/DX = 0.0 ! ! D77 D(11,13,19,12) -13.0137 -DE/DX = 0.0 ! ! D78 D(17,13,19,12) -132.2648 -DE/DX = 0.0 ! ! D79 D(1,20,22,2) -0.0001 -DE/DX = 0.0 ! ! D80 D(1,20,22,23) 179.962 -DE/DX = 0.0 ! ! D81 D(21,20,22,2) -179.962 -DE/DX = 0.0 ! ! 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GALILEO GALILEI Job cpu time: 0 days 0 hours 12 minutes 32.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:17:07 2018.