Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29580.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29581. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- ethacrynic_acid_9197 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0739 -1.1069 1.8874 C -4.6367 -0.4863 -0.3529 C -0.293 -0.6653 -1.3326 C 1.1045 -0.6189 -1.2282 C -2.7293 -1.6078 0.5802 C 3.6333 0.5717 0.4684 C -1.1022 0.4599 -1.0497 C 1.7499 0.5883 -0.9081 C -0.4358 1.7014 -0.815 C 0.9831 1.7722 -0.786 C -3.2861 -0.5636 -0.3048 C 5.075 0.5096 0.4107 C -2.4981 0.3097 -1.053 O 5.7082 0.5093 1.462 O 5.6978 0.463 -0.6402 O -3.0238 1.0682 -1.8622 O 3.0098 0.5296 -0.7234 Cl -1.3224 3.1324 -0.5446 Cl 1.8184 3.2478 -0.6262 H -1.5038 -1.9164 2.3495 H -2.841 -0.7899 2.5968 H -1.3922 -0.2732 1.7184 H -5.1193 0.1817 -0.9055 H -5.2295 -1.0909 0.1658 H -0.7022 -1.5559 -1.621 H 1.6429 -1.4775 -1.3736 H -2.0228 -2.2328 0.0395 H -3.4683 -2.3522 0.8981 H 3.2918 -0.2746 1.0724 H 3.3785 1.4889 1.0059 H 6.5873 0.4784 1.4719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5457 estimate D2E/DX2 ! ! R2 R(1,20) 1.0926 estimate D2E/DX2 ! ! R3 R(1,21) 1.0919 estimate D2E/DX2 ! ! R4 R(1,22) 1.0901 estimate D2E/DX2 ! ! R5 R(2,11) 1.3537 estimate D2E/DX2 ! ! R6 R(2,23) 0.9922 estimate D2E/DX2 ! ! R7 R(2,24) 0.993 estimate D2E/DX2 ! ! R8 R(3,4) 1.4022 estimate D2E/DX2 ! ! R9 R(3,7) 1.4145 estimate D2E/DX2 ! ! R10 R(3,25) 1.0217 estimate D2E/DX2 ! ! R11 R(4,8) 1.4058 estimate D2E/DX2 ! ! R12 R(4,26) 1.0238 estimate D2E/DX2 ! ! R13 R(5,11) 1.4777 estimate D2E/DX2 ! ! R14 R(5,27) 1.0873 estimate D2E/DX2 ! ! R15 R(5,28) 1.096 estimate D2E/DX2 ! ! R16 R(6,12) 1.4442 estimate D2E/DX2 ! ! R17 R(6,17) 1.3457 estimate D2E/DX2 ! ! R18 R(6,29) 1.0944 estimate D2E/DX2 ! ! R19 R(6,30) 1.0932 estimate D2E/DX2 ! ! R20 R(7,9) 1.4285 estimate D2E/DX2 ! ! R21 R(7,13) 1.404 estimate D2E/DX2 ! ! R22 R(8,10) 1.4158 estimate D2E/DX2 ! ! R23 R(8,17) 1.2747 estimate D2E/DX2 ! ! R24 R(9,10) 1.421 estimate D2E/DX2 ! ! R25 R(9,18) 1.705 estimate D2E/DX2 ! ! R26 R(10,19) 1.7031 estimate D2E/DX2 ! ! R27 R(11,13) 1.3941 estimate D2E/DX2 ! ! R28 R(12,14) 1.2273 estimate D2E/DX2 ! ! R29 R(12,15) 1.2225 estimate D2E/DX2 ! ! R30 R(13,16) 1.2274 estimate D2E/DX2 ! ! R31 R(14,31) 0.8797 estimate D2E/DX2 ! ! A1 A(5,1,20) 109.8047 estimate D2E/DX2 ! ! A2 A(5,1,21) 110.2214 estimate D2E/DX2 ! ! A3 A(5,1,22) 112.4504 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.8718 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.8116 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.5439 estimate D2E/DX2 ! ! A7 A(11,2,23) 122.9235 estimate D2E/DX2 ! ! A8 A(11,2,24) 122.841 estimate D2E/DX2 ! ! A9 A(23,2,24) 114.2348 estimate D2E/DX2 ! ! A10 A(4,3,7) 121.9342 estimate D2E/DX2 ! ! A11 A(4,3,25) 116.6833 estimate D2E/DX2 ! ! A12 A(7,3,25) 121.3822 estimate D2E/DX2 ! ! A13 A(3,4,8) 120.1943 estimate D2E/DX2 ! ! A14 A(3,4,26) 119.0648 estimate D2E/DX2 ! ! A15 A(8,4,26) 120.7339 estimate D2E/DX2 ! ! A16 A(1,5,11) 115.9296 estimate D2E/DX2 ! ! A17 A(1,5,27) 109.3495 estimate D2E/DX2 ! ! A18 A(1,5,28) 105.111 estimate D2E/DX2 ! ! A19 A(11,5,27) 110.6839 estimate D2E/DX2 ! ! A20 A(11,5,28) 113.5519 estimate D2E/DX2 ! ! A21 A(27,5,28) 101.0666 estimate D2E/DX2 ! ! A22 A(12,6,17) 115.2013 estimate D2E/DX2 ! ! A23 A(12,6,29) 107.4762 estimate D2E/DX2 ! ! A24 A(12,6,30) 106.762 estimate D2E/DX2 ! ! A25 A(17,6,29) 108.664 estimate D2E/DX2 ! ! A26 A(17,6,30) 110.7139 estimate D2E/DX2 ! ! A27 A(29,6,30) 107.7415 estimate D2E/DX2 ! ! A28 A(3,7,9) 117.2149 estimate D2E/DX2 ! ! A29 A(3,7,13) 118.895 estimate D2E/DX2 ! ! A30 A(9,7,13) 123.8627 estimate D2E/DX2 ! ! A31 A(4,8,10) 119.2783 estimate D2E/DX2 ! ! A32 A(4,8,17) 116.5643 estimate D2E/DX2 ! ! A33 A(10,8,17) 124.1467 estimate D2E/DX2 ! ! A34 A(7,9,10) 120.8303 estimate D2E/DX2 ! ! A35 A(7,9,18) 120.8588 estimate D2E/DX2 ! ! A36 A(10,9,18) 118.3071 estimate D2E/DX2 ! ! A37 A(8,10,9) 119.8274 estimate D2E/DX2 ! ! A38 A(8,10,19) 117.8367 estimate D2E/DX2 ! ! A39 A(9,10,19) 122.3318 estimate D2E/DX2 ! ! A40 A(2,11,5) 115.9496 estimate D2E/DX2 ! ! A41 A(2,11,13) 120.6061 estimate D2E/DX2 ! ! A42 A(5,11,13) 123.4435 estimate D2E/DX2 ! ! A43 A(6,12,14) 118.7403 estimate D2E/DX2 ! ! A44 A(6,12,15) 122.995 estimate D2E/DX2 ! ! A45 A(14,12,15) 118.2639 estimate D2E/DX2 ! ! A46 A(7,13,11) 128.8856 estimate D2E/DX2 ! ! A47 A(7,13,16) 111.1791 estimate D2E/DX2 ! ! A48 A(11,13,16) 119.9251 estimate D2E/DX2 ! ! A49 A(12,14,31) 121.6846 estimate D2E/DX2 ! ! A50 A(6,17,8) 125.7906 estimate D2E/DX2 ! ! D1 D(20,1,5,11) -167.2482 estimate D2E/DX2 ! ! D2 D(20,1,5,27) -41.3036 estimate D2E/DX2 ! ! D3 D(20,1,5,28) 66.4876 estimate D2E/DX2 ! ! D4 D(21,1,5,11) 74.0497 estimate D2E/DX2 ! ! D5 D(21,1,5,27) -160.0057 estimate D2E/DX2 ! ! D6 D(21,1,5,28) -52.2145 estimate D2E/DX2 ! ! D7 D(22,1,5,11) -47.2099 estimate D2E/DX2 ! ! D8 D(22,1,5,27) 78.7346 estimate D2E/DX2 ! ! D9 D(22,1,5,28) -173.4741 estimate D2E/DX2 ! ! D10 D(23,2,11,5) 179.379 estimate D2E/DX2 ! ! D11 D(23,2,11,13) -0.3077 estimate D2E/DX2 ! ! D12 D(24,2,11,5) -0.3077 estimate D2E/DX2 ! ! D13 D(24,2,11,13) -179.9945 estimate D2E/DX2 ! ! D14 D(7,3,4,8) -3.6789 estimate D2E/DX2 ! ! D15 D(7,3,4,26) 175.3655 estimate D2E/DX2 ! ! D16 D(25,3,4,8) 176.534 estimate D2E/DX2 ! ! D17 D(25,3,4,26) -4.4217 estimate D2E/DX2 ! ! D18 D(4,3,7,9) 7.7238 estimate D2E/DX2 ! ! D19 D(4,3,7,13) -174.1074 estimate D2E/DX2 ! ! D20 D(25,3,7,9) -172.499 estimate D2E/DX2 ! ! D21 D(25,3,7,13) 5.6698 estimate D2E/DX2 ! ! D22 D(3,4,8,10) -4.4226 estimate D2E/DX2 ! ! D23 D(3,4,8,17) 174.4373 estimate D2E/DX2 ! ! D24 D(26,4,8,10) 176.5492 estimate D2E/DX2 ! ! D25 D(26,4,8,17) -4.5908 estimate D2E/DX2 ! ! D26 D(1,5,11,2) -107.5066 estimate D2E/DX2 ! ! D27 D(1,5,11,13) 72.1703 estimate D2E/DX2 ! ! D28 D(27,5,11,2) 127.2278 estimate D2E/DX2 ! ! D29 D(27,5,11,13) -53.0953 estimate D2E/DX2 ! ! D30 D(28,5,11,2) 14.3736 estimate D2E/DX2 ! ! D31 D(28,5,11,13) -165.9495 estimate D2E/DX2 ! ! D32 D(17,6,12,14) -178.1915 estimate D2E/DX2 ! ! D33 D(17,6,12,15) 2.1395 estimate D2E/DX2 ! ! D34 D(29,6,12,14) -56.929 estimate D2E/DX2 ! ! D35 D(29,6,12,15) 123.4021 estimate D2E/DX2 ! ! D36 D(30,6,12,14) 58.4417 estimate D2E/DX2 ! ! D37 D(30,6,12,15) -121.2272 estimate D2E/DX2 ! ! D38 D(12,6,17,8) -179.0185 estimate D2E/DX2 ! ! D39 D(29,6,17,8) 60.3656 estimate D2E/DX2 ! ! D40 D(30,6,17,8) -57.7724 estimate D2E/DX2 ! ! D41 D(3,7,9,10) -3.8632 estimate D2E/DX2 ! ! D42 D(3,7,9,18) 176.8525 estimate D2E/DX2 ! ! D43 D(13,7,9,10) 178.0675 estimate D2E/DX2 ! ! D44 D(13,7,9,18) -1.2167 estimate D2E/DX2 ! ! D45 D(3,7,13,11) 57.022 estimate D2E/DX2 ! ! D46 D(3,7,13,16) -121.7976 estimate D2E/DX2 ! ! D47 D(9,7,13,11) -124.9392 estimate D2E/DX2 ! ! D48 D(9,7,13,16) 56.2412 estimate D2E/DX2 ! ! D49 D(4,8,10,9) 8.1264 estimate D2E/DX2 ! ! D50 D(4,8,10,19) -171.1586 estimate D2E/DX2 ! ! D51 D(17,8,10,9) -170.6415 estimate D2E/DX2 ! ! D52 D(17,8,10,19) 10.0735 estimate D2E/DX2 ! ! D53 D(4,8,17,6) -104.3399 estimate D2E/DX2 ! ! D54 D(10,8,17,6) 74.4585 estimate D2E/DX2 ! ! D55 D(7,9,10,8) -3.9424 estimate D2E/DX2 ! ! D56 D(7,9,10,19) 175.3093 estimate D2E/DX2 ! ! D57 D(18,9,10,8) 175.3597 estimate D2E/DX2 ! ! D58 D(18,9,10,19) -5.3886 estimate D2E/DX2 ! ! D59 D(2,11,13,7) 174.0608 estimate D2E/DX2 ! ! D60 D(2,11,13,16) -7.2092 estimate D2E/DX2 ! ! D61 D(5,11,13,7) -5.6016 estimate D2E/DX2 ! ! D62 D(5,11,13,16) 173.1284 estimate D2E/DX2 ! ! D63 D(6,12,14,31) -179.5538 estimate D2E/DX2 ! ! D64 D(15,12,14,31) 0.131 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 155 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.460062 0.000000 3 C 3.706078 4.456409 0.000000 4 C 4.477425 5.809054 1.402162 0.000000 5 C 1.545711 2.401377 3.237695 4.352730 0.000000 6 C 6.115831 8.377756 4.493284 3.269680 6.726470 7 C 3.467798 3.724717 1.414536 2.462762 3.095062 8 C 5.030901 6.500129 2.434164 1.405823 5.205874 9 C 4.227634 4.758900 2.426844 2.815502 4.261165 10 C 4.978105 6.072112 2.805104 2.434674 5.203154 11 C 2.563268 1.353665 3.166285 4.486992 1.477703 12 C 7.476663 9.792447 5.764973 4.441213 8.088214 13 C 3.291300 2.386916 2.427193 3.724476 2.529348 14 O 7.959532 10.549978 6.723383 5.450144 8.743631 15 O 8.321819 10.381984 6.135321 4.755487 8.763196 16 O 4.437665 2.701093 3.277616 4.504567 3.634972 17 O 5.944612 7.722583 3.564744 2.281237 6.261399 18 Cl 4.944799 4.910837 4.012871 4.519890 5.070901 19 Cl 6.358584 7.462340 4.502151 3.977867 6.761200 20 H 1.092630 4.377581 4.072978 4.613748 2.174283 21 H 1.091870 3.466618 4.684871 5.497894 2.179016 22 H 1.090106 3.855188 3.266586 3.877560 2.205560 23 H 4.328423 0.992216 4.918638 6.283373 3.334923 24 H 3.594715 0.992977 5.176424 6.502736 2.586487 25 H 3.793683 4.269943 1.021659 2.072782 2.992843 26 H 4.958434 6.438764 2.099776 1.023821 4.790662 27 H 2.164485 3.168077 2.707752 3.740554 1.087255 28 H 2.115145 2.532142 4.231334 5.332540 1.096044 29 H 5.490691 8.058375 4.334451 3.193052 6.186544 30 H 6.102777 8.366073 4.856858 3.821662 6.861195 31 H 8.814885 11.412218 7.517433 6.209324 9.588868 6 7 8 9 10 6 C 0.000000 7 C 4.974142 0.000000 8 C 2.332857 2.858498 0.000000 9 C 4.413719 1.428459 2.454576 0.000000 10 C 3.168324 2.477932 1.415807 1.420961 0.000000 11 C 7.054420 2.524252 5.201167 3.676240 4.890152 12 C 1.444190 6.347680 3.577949 5.769891 4.446335 13 C 6.322766 1.403961 4.259591 2.499311 3.785360 14 O 2.301379 7.258969 4.614299 6.659922 5.382842 15 O 2.345841 6.812320 3.958963 6.259811 4.895269 16 O 7.070728 2.173185 4.891710 2.862746 4.208215 17 O 1.345701 4.125515 1.274719 3.640558 2.378127 18 Cl 5.669419 2.728712 4.005447 1.704974 2.687703 19 Cl 3.413726 4.059759 2.675276 2.740149 1.703132 20 H 6.009906 4.166851 5.241378 4.923734 5.442591 21 H 6.949863 4.228757 5.938023 4.861270 5.712393 22 H 5.247095 2.878179 4.184911 3.351397 4.012198 23 H 8.868354 4.029303 6.881224 4.924718 6.307397 24 H 9.022474 4.573514 7.258443 5.633690 6.906494 25 H 5.262018 2.133034 3.334459 3.366097 3.822788 26 H 3.399099 3.375501 2.120299 3.839067 3.367664 27 H 6.327768 3.047047 4.805186 4.327432 5.075127 28 H 7.691980 4.159358 6.256078 5.344384 6.297764 29 H 1.094377 4.934575 2.654135 4.621889 3.601824 30 H 1.093199 5.035971 2.669609 4.231987 3.004847 31 H 3.121191 8.092417 5.392302 7.486626 6.178923 11 12 13 14 15 11 C 0.000000 12 C 8.460005 0.000000 13 C 1.394059 7.715842 0.000000 14 O 9.228766 1.227263 8.585361 0.000000 15 O 9.048583 1.222474 8.207721 2.102736 0.000000 16 O 2.270918 8.430224 1.227390 9.360048 8.827562 17 O 6.403801 2.356191 5.522133 3.472427 2.690112 18 Cl 4.192140 6.979857 3.099738 7.767653 7.511195 19 Cl 6.378557 4.379309 5.238966 5.195239 4.775463 20 H 3.471595 7.274959 4.185828 7.660589 8.152478 21 H 2.944250 8.314493 3.827237 8.721497 9.217322 22 H 2.786490 6.644361 3.040303 7.147988 7.508201 23 H 2.068075 10.284146 2.628465 11.088153 10.824009 24 H 2.067925 10.430930 3.302681 11.129872 11.066622 25 H 3.064895 6.462982 2.651102 7.406968 6.782177 26 H 5.125679 4.348747 4.521587 5.339913 4.554737 27 H 2.121485 7.618222 2.807806 8.325322 8.205912 28 H 2.163159 9.023050 3.440028 9.628827 9.711288 29 H 6.726735 2.057333 6.195294 2.570073 3.043992 30 H 7.095603 2.047292 6.337508 2.568102 3.023453 31 H 10.085953 1.847747 9.431229 0.879699 2.291815 16 17 18 19 20 16 O 0.000000 17 O 6.163707 0.000000 18 Cl 2.981904 5.057123 0.000000 19 Cl 5.452087 2.969426 3.143978 0.000000 20 H 5.381139 5.983161 5.822294 6.823545 0.000000 21 H 4.834111 6.855412 5.249664 6.957065 1.765861 22 H 4.157183 5.097497 4.089517 5.310607 1.763760 23 H 2.468254 8.138579 4.822171 7.590169 5.298008 24 H 3.693184 8.444096 5.797099 8.314113 4.396685 25 H 3.511966 4.351315 4.850097 5.515305 4.066619 26 H 5.338296 2.513887 5.543593 4.787261 4.894469 27 H 3.938917 5.791367 5.442160 6.725693 2.388633 28 H 4.417689 7.273226 6.063589 7.850649 2.481077 29 H 7.092376 1.987752 5.959294 4.178929 5.227262 30 H 7.027975 2.011635 5.215707 2.862061 6.102310 31 H 10.190060 4.197674 8.583318 5.900340 8.483581 21 22 23 24 25 21 H 0.000000 22 H 1.771323 0.000000 23 H 4.289611 4.580727 0.000000 24 H 3.421300 4.219487 1.667135 0.000000 25 H 4.790726 3.643214 4.800205 4.889307 0.000000 26 H 6.028452 4.496958 6.978496 7.053304 2.359417 27 H 3.048146 2.656387 4.038706 3.406290 2.226980 28 H 2.391625 3.050463 3.521281 2.286693 3.825084 29 H 6.340392 4.728337 8.652566 8.608183 4.984794 30 H 6.812200 5.135390 8.807657 9.025453 5.729182 31 H 9.579500 8.018609 11.949249 11.991887 8.175648 26 27 28 29 30 26 H 0.000000 27 H 4.000586 0.000000 28 H 5.661280 1.685503 0.000000 29 H 3.185711 5.757291 7.074302 0.000000 30 H 4.180174 6.630160 7.851391 1.766882 0.000000 31 H 6.030714 9.139814 10.462152 3.403958 3.396272 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544492 -2.286861 1.761744 2 6 0 -5.157925 -0.762988 0.082513 3 6 0 -0.934834 -1.003661 -1.320044 4 6 0 0.462623 -1.116276 -1.342177 5 6 0 -3.335207 -2.286489 0.433590 6 6 0 3.214312 -0.754504 0.386446 7 6 0 -1.590464 0.040027 -0.625942 8 6 0 1.260817 -0.135274 -0.728289 9 6 0 -0.773007 1.078699 -0.084261 10 6 0 0.643621 1.011194 -0.172242 11 6 0 -3.824696 -0.970352 -0.026616 12 6 0 4.632813 -0.921929 0.173118 13 6 0 -2.991709 0.022379 -0.540443 14 8 0 5.327894 -1.312168 1.106258 15 8 0 5.177591 -0.686853 -0.895713 16 8 0 -3.478130 1.041970 -1.020357 17 8 0 2.515004 -0.360495 -0.693664 18 17 0 -1.471255 2.421874 0.700130 19 17 0 1.650454 2.279777 0.354675 20 1 0 -2.042119 -3.248200 1.893227 21 1 0 -3.223336 -2.145409 2.605155 22 1 0 -1.784298 -1.506217 1.793866 23 1 0 -5.595507 0.085816 -0.186835 24 1 0 -5.781418 -1.446330 0.443488 25 1 0 -1.460681 -1.716683 -1.828839 26 1 0 0.889036 -1.928101 -1.797504 27 1 0 -2.740799 -2.766977 -0.339672 28 1 0 -4.132470 -3.025099 0.575502 29 1 0 2.817824 -1.715292 0.729004 30 1 0 3.100874 -0.036983 1.203379 31 1 0 6.196532 -1.422010 1.020981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596768 0.1692393 0.1449335 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1689.9093081841 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.75151664 A.U. after 16 cycles Convg = 0.5106D-08 -V/T = 2.0048 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.56357-101.55388 -19.21266 -19.19319 -19.12890 Alpha occ. eigenvalues -- -19.12078 -10.32372 -10.27599 -10.27442 -10.27171 Alpha occ. eigenvalues -- -10.26660 -10.26596 -10.21800 -10.21014 -10.20379 Alpha occ. eigenvalues -- -10.20142 -10.19594 -10.18855 -10.18541 -9.48009 Alpha occ. eigenvalues -- -9.47063 -7.24421 -7.23482 -7.23441 -7.23373 Alpha occ. eigenvalues -- -7.22504 -7.22404 -1.17852 -1.13401 -1.04292 Alpha occ. eigenvalues -- -1.01086 -0.92345 -0.87152 -0.85358 -0.83581 Alpha occ. eigenvalues -- -0.81561 -0.76366 -0.74713 -0.73929 -0.71511 Alpha occ. eigenvalues -- -0.67046 -0.63879 -0.62883 -0.62078 -0.56991 Alpha occ. eigenvalues -- -0.55660 -0.55110 -0.54095 -0.51283 -0.50436 Alpha occ. eigenvalues -- -0.48507 -0.47366 -0.47030 -0.45915 -0.45072 Alpha occ. eigenvalues -- -0.44833 -0.44130 -0.43511 -0.42491 -0.41439 Alpha occ. eigenvalues -- -0.40954 -0.40232 -0.39373 -0.37475 -0.37201 Alpha occ. eigenvalues -- -0.35998 -0.35124 -0.34373 -0.33572 -0.32673 Alpha occ. eigenvalues -- -0.31584 -0.30916 -0.30003 -0.26827 -0.26640 Alpha occ. eigenvalues -- -0.25797 -0.24839 -0.23203 Alpha virt. eigenvalues -- -0.07836 -0.03132 -0.02282 0.01314 0.02051 Alpha virt. eigenvalues -- 0.06077 0.07741 0.07859 0.09325 0.10362 Alpha virt. eigenvalues -- 0.10776 0.11820 0.13665 0.15057 0.16030 Alpha virt. eigenvalues -- 0.16682 0.16985 0.17283 0.17963 0.19469 Alpha virt. eigenvalues -- 0.22359 0.22967 0.23791 0.24463 0.26296 Alpha virt. eigenvalues -- 0.27231 0.27556 0.30736 0.31146 0.32838 Alpha virt. eigenvalues -- 0.32866 0.33517 0.34784 0.36137 0.38456 Alpha virt. eigenvalues -- 0.39918 0.40270 0.41652 0.43508 0.44135 Alpha virt. eigenvalues -- 0.44311 0.47122 0.48070 0.48648 0.50062 Alpha virt. eigenvalues -- 0.50425 0.51694 0.51755 0.52441 0.53002 Alpha virt. eigenvalues -- 0.54575 0.55088 0.56673 0.57015 0.57814 Alpha virt. eigenvalues -- 0.58447 0.58917 0.60139 0.60718 0.61778 Alpha virt. eigenvalues -- 0.63181 0.64213 0.64569 0.65086 0.65812 Alpha virt. eigenvalues -- 0.67453 0.68220 0.69717 0.70222 0.71082 Alpha virt. eigenvalues -- 0.72728 0.74937 0.75640 0.75920 0.76786 Alpha virt. eigenvalues -- 0.79469 0.81223 0.81492 0.82258 0.82866 Alpha virt. eigenvalues -- 0.83904 0.85090 0.85759 0.86789 0.87217 Alpha virt. eigenvalues -- 0.87805 0.88002 0.88733 0.89201 0.89819 Alpha virt. eigenvalues -- 0.90742 0.90902 0.92079 0.92403 0.92922 Alpha virt. eigenvalues -- 0.93817 0.94438 0.96112 0.96915 0.98577 Alpha virt. eigenvalues -- 0.98869 0.99725 1.00835 1.02178 1.03315 Alpha virt. eigenvalues -- 1.03444 1.04471 1.04940 1.06269 1.08765 Alpha virt. eigenvalues -- 1.09021 1.10728 1.10899 1.12598 1.14168 Alpha virt. eigenvalues -- 1.15284 1.17146 1.17823 1.19378 1.22217 Alpha virt. eigenvalues -- 1.25710 1.27132 1.30731 1.31400 1.32928 Alpha virt. eigenvalues -- 1.35182 1.37001 1.37841 1.39712 1.39900 Alpha virt. eigenvalues -- 1.42097 1.43924 1.45286 1.47951 1.48624 Alpha virt. eigenvalues -- 1.52454 1.54891 1.55843 1.56803 1.58061 Alpha virt. eigenvalues -- 1.59394 1.64382 1.66180 1.66344 1.69829 Alpha virt. eigenvalues -- 1.71223 1.74794 1.76080 1.77426 1.79055 Alpha virt. eigenvalues -- 1.80323 1.81023 1.81888 1.82103 1.85291 Alpha virt. eigenvalues -- 1.86581 1.88471 1.89164 1.89691 1.91011 Alpha virt. eigenvalues -- 1.92416 1.93196 1.95509 1.95948 1.98454 Alpha virt. eigenvalues -- 1.99200 2.02106 2.03317 2.03617 2.05255 Alpha virt. eigenvalues -- 2.06195 2.06607 2.09245 2.11321 2.12041 Alpha virt. eigenvalues -- 2.13955 2.15877 2.17881 2.20483 2.22266 Alpha virt. eigenvalues -- 2.23205 2.24365 2.26006 2.26988 2.30511 Alpha virt. eigenvalues -- 2.30992 2.32651 2.33982 2.38837 2.39155 Alpha virt. eigenvalues -- 2.41960 2.42743 2.46825 2.50477 2.53471 Alpha virt. eigenvalues -- 2.55606 2.57326 2.57803 2.60981 2.63024 Alpha virt. eigenvalues -- 2.64774 2.67970 2.70075 2.72146 2.74581 Alpha virt. eigenvalues -- 2.76400 2.77011 2.83084 2.86478 2.89644 Alpha virt. eigenvalues -- 2.93011 2.93290 2.96055 2.97739 3.09511 Alpha virt. eigenvalues -- 3.16773 3.21883 3.24713 3.26481 3.37533 Alpha virt. eigenvalues -- 3.88385 4.00490 4.05453 4.07242 4.10956 Alpha virt. eigenvalues -- 4.14393 4.15088 4.16943 4.21581 4.24435 Alpha virt. eigenvalues -- 4.28813 4.32975 4.36386 4.39416 4.47800 Alpha virt. eigenvalues -- 4.51397 4.53602 4.65538 4.77728 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.444735 2 C -0.325378 3 C -0.162327 4 C -0.166510 5 C -0.363297 6 C -0.084830 7 C 0.131095 8 C 0.371984 9 C -0.125046 10 C -0.151515 11 C 0.158914 12 C 0.504013 13 C 0.269245 14 O -0.476141 15 O -0.480510 16 O -0.456289 17 O -0.438749 18 Cl 0.057413 19 Cl 0.043207 20 H 0.146590 21 H 0.153106 22 H 0.155281 23 H 0.181193 24 H 0.157874 25 H 0.147263 26 H 0.144409 27 H 0.144345 28 H 0.148092 29 H 0.160858 30 H 0.177372 31 H 0.423073 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010242 2 C 0.013690 3 C -0.015064 4 C -0.022101 5 C -0.070861 6 C 0.253400 7 C 0.131095 8 C 0.371984 9 C -0.125046 10 C -0.151515 11 C 0.158914 12 C 0.504013 13 C 0.269245 14 O -0.053069 15 O -0.480510 16 O -0.456289 17 O -0.438749 18 Cl 0.057413 19 Cl 0.043207 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7245.7786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4354 Y= -5.1860 Z= 3.3162 Tot= 6.1710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137282202 RMS 0.024625715 Step number 1 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01061 0.01504 0.01757 0.01795 Eigenvalues --- 0.01840 0.01844 0.01877 0.01935 0.01970 Eigenvalues --- 0.02003 0.02036 0.02037 0.02078 0.02108 Eigenvalues --- 0.02167 0.02209 0.02410 0.02702 0.02702 Eigenvalues --- 0.03349 0.03645 0.03977 0.05309 0.05381 Eigenvalues --- 0.05612 0.06347 0.08026 0.10031 0.12208 Eigenvalues --- 0.13319 0.14409 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21786 0.22172 0.22417 0.24470 0.24921 Eigenvalues --- 0.24984 0.24995 0.24998 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28019 0.34123 0.34312 0.34445 Eigenvalues --- 0.34510 0.34597 0.34800 0.34834 0.35132 Eigenvalues --- 0.35298 0.35516 0.39016 0.39244 0.39781 Eigenvalues --- 0.42178 0.43162 0.43734 0.43829 0.44074 Eigenvalues --- 0.44817 0.44970 0.46619 0.48945 0.49083 Eigenvalues --- 0.54249 0.55946 0.74733 0.77063 0.92182 Eigenvalues --- 0.92236 0.942961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.177D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.547D-01. Angle between NR and scaled steps= 53.12 degrees. Angle between quadratic step and forces= 13.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04483620 RMS(Int)= 0.00054653 Iteration 2 RMS(Cart)= 0.00147140 RMS(Int)= 0.00002031 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92097 0.00054 0.00000 0.00073 0.00073 2.92170 R2 2.06477 0.00202 0.00000 0.00252 0.00252 2.06729 R3 2.06333 0.00227 0.00000 0.00284 0.00284 2.06618 R4 2.06000 0.00318 0.00000 0.00396 0.00396 2.06396 R5 2.55806 -0.00496 0.00000 -0.00497 -0.00497 2.55308 R6 1.87502 0.08619 0.00000 0.09116 0.09116 1.96618 R7 1.87645 0.08464 0.00000 0.08965 0.08965 1.96611 R8 2.64970 -0.00890 0.00000 -0.00980 -0.00980 2.63990 R9 2.67309 -0.00728 0.00000 -0.00831 -0.00831 2.66477 R10 1.93066 0.05266 0.00000 0.05882 0.05882 1.98947 R11 2.65662 -0.00466 0.00000 -0.00505 -0.00505 2.65157 R12 1.93474 0.05027 0.00000 0.05636 0.05636 1.99110 R13 2.79245 0.02610 0.00000 0.03250 0.03250 2.82495 R14 2.05461 0.00801 0.00000 0.00994 0.00994 2.06456 R15 2.07122 0.00069 0.00000 0.00087 0.00087 2.07209 R16 2.72912 0.04438 0.00000 0.05253 0.05253 2.78165 R17 2.54301 0.04720 0.00000 0.04654 0.04654 2.58954 R18 2.06807 0.00798 0.00000 0.01001 0.01001 2.07808 R19 2.06585 0.00722 0.00000 0.00904 0.00904 2.07489 R20 2.69940 -0.01247 0.00000 -0.01451 -0.01451 2.68489 R21 2.65310 0.07693 0.00000 0.08506 0.08506 2.73817 R22 2.67549 -0.00252 0.00000 -0.00274 -0.00274 2.67275 R23 2.40887 0.08586 0.00000 0.07143 0.07143 2.48030 R24 2.68523 -0.01104 0.00000 -0.01259 -0.01259 2.67264 R25 3.22193 0.01870 0.00000 0.02316 0.02316 3.24509 R26 3.21845 0.01994 0.00000 0.02462 0.02462 3.24307 R27 2.63439 0.07395 0.00000 0.08031 0.08031 2.71470 R28 2.31919 0.13728 0.00000 0.09969 0.09969 2.41888 R29 2.31014 0.01238 0.00000 0.00886 0.00886 2.31900 R30 2.31943 0.03090 0.00000 0.02245 0.02245 2.34188 R31 1.66239 0.11696 0.00000 0.09545 0.09545 1.75784 A1 1.91645 0.00133 0.00000 0.00230 0.00229 1.91875 A2 1.92373 0.00041 0.00000 0.00063 0.00063 1.92435 A3 1.96263 -0.00028 0.00000 -0.00055 -0.00055 1.96208 A4 1.88272 -0.00022 0.00000 -0.00018 -0.00018 1.88254 A5 1.88167 -0.00033 0.00000 -0.00048 -0.00048 1.88119 A6 1.89445 -0.00095 0.00000 -0.00177 -0.00177 1.89268 A7 2.14542 -0.00414 0.00000 -0.00674 -0.00674 2.13868 A8 2.14398 -0.00569 0.00000 -0.00925 -0.00925 2.13473 A9 1.99377 0.00983 0.00000 0.01598 0.01598 2.00976 A10 2.12815 0.00100 0.00000 0.00140 0.00139 2.12954 A11 2.03651 0.00494 0.00000 0.00816 0.00816 2.04466 A12 2.11852 -0.00594 0.00000 -0.00954 -0.00954 2.10898 A13 2.09779 0.00081 0.00000 0.00142 0.00142 2.09920 A14 2.07807 0.00452 0.00000 0.00730 0.00730 2.08537 A15 2.10720 -0.00532 0.00000 -0.00870 -0.00870 2.09851 A16 2.02335 -0.00255 0.00000 -0.00420 -0.00421 2.01914 A17 1.90851 -0.00300 0.00000 -0.00504 -0.00504 1.90347 A18 1.83453 0.00779 0.00000 0.01316 0.01314 1.84767 A19 1.93180 0.00327 0.00000 0.00514 0.00513 1.93693 A20 1.98185 -0.00789 0.00000 -0.01409 -0.01406 1.96779 A21 1.76394 0.00320 0.00000 0.00657 0.00659 1.77054 A22 2.01064 -0.02465 0.00000 -0.03631 -0.03624 1.97440 A23 1.87581 0.00568 0.00000 0.00809 0.00816 1.88397 A24 1.86335 0.00726 0.00000 0.01053 0.01056 1.87391 A25 1.89655 0.01011 0.00000 0.01566 0.01567 1.91221 A26 1.93232 0.00812 0.00000 0.01216 0.01216 1.94449 A27 1.88044 -0.00596 0.00000 -0.00939 -0.00949 1.87095 A28 2.04579 0.00072 0.00000 0.00078 0.00077 2.04655 A29 2.07511 0.00556 0.00000 0.00801 0.00802 2.08312 A30 2.16181 -0.00631 0.00000 -0.00883 -0.00883 2.15298 A31 2.08180 -0.00530 0.00000 -0.00719 -0.00719 2.07460 A32 2.03443 0.01599 0.00000 0.02254 0.02254 2.05697 A33 2.16677 -0.01066 0.00000 -0.01527 -0.01528 2.15149 A34 2.10889 -0.00043 0.00000 -0.00074 -0.00074 2.10815 A35 2.10938 -0.00134 0.00000 -0.00184 -0.00184 2.10754 A36 2.06485 0.00177 0.00000 0.00257 0.00257 2.06742 A37 2.09138 0.00373 0.00000 0.00546 0.00545 2.09684 A38 2.05664 0.00026 0.00000 0.00028 0.00028 2.05691 A39 2.13509 -0.00399 0.00000 -0.00574 -0.00574 2.12935 A40 2.02370 0.01832 0.00000 0.02599 0.02599 2.04970 A41 2.10497 -0.01311 0.00000 -0.01860 -0.01860 2.08637 A42 2.15450 -0.00521 0.00000 -0.00740 -0.00740 2.14710 A43 2.07241 -0.03910 0.00000 -0.05549 -0.05549 2.01692 A44 2.14667 -0.00267 0.00000 -0.00378 -0.00378 2.14289 A45 2.06409 0.04176 0.00000 0.05927 0.05927 2.12336 A46 2.24948 -0.03080 0.00000 -0.04371 -0.04371 2.20577 A47 1.94044 0.03200 0.00000 0.04541 0.04541 1.98585 A48 2.09309 -0.00119 0.00000 -0.00168 -0.00168 2.09141 A49 2.12380 -0.03345 0.00000 -0.05442 -0.05442 2.06937 A50 2.19546 -0.01887 0.00000 -0.02679 -0.02679 2.16867 D1 -2.91903 -0.00227 0.00000 -0.00423 -0.00424 -2.92327 D2 -0.72088 -0.00239 0.00000 -0.00485 -0.00484 -0.72572 D3 1.16043 0.00358 0.00000 0.00659 0.00660 1.16703 D4 1.29241 -0.00308 0.00000 -0.00581 -0.00582 1.28659 D5 -2.79263 -0.00320 0.00000 -0.00643 -0.00642 -2.79905 D6 -0.91131 0.00278 0.00000 0.00501 0.00502 -0.90630 D7 -0.82397 -0.00196 0.00000 -0.00361 -0.00363 -0.82760 D8 1.37418 -0.00208 0.00000 -0.00423 -0.00423 1.36995 D9 -3.02769 0.00389 0.00000 0.00720 0.00721 -3.02048 D10 3.13075 -0.00040 0.00000 -0.00084 -0.00085 3.12991 D11 -0.00537 0.00062 0.00000 0.00131 0.00131 -0.00406 D12 -0.00537 -0.00032 0.00000 -0.00068 -0.00068 -0.00605 D13 -3.14150 0.00070 0.00000 0.00148 0.00148 -3.14002 D14 -0.06421 0.00259 0.00000 0.00530 0.00529 -0.05892 D15 3.06070 0.00304 0.00000 0.00631 0.00633 3.06703 D16 3.08110 0.00078 0.00000 0.00152 0.00149 3.08259 D17 -0.07717 0.00123 0.00000 0.00254 0.00253 -0.07465 D18 0.13481 -0.00333 0.00000 -0.00713 -0.00714 0.12767 D19 -3.03875 -0.00419 0.00000 -0.00880 -0.00881 -3.04756 D20 -3.01068 -0.00141 0.00000 -0.00314 -0.00316 -3.01384 D21 0.09896 -0.00228 0.00000 -0.00481 -0.00483 0.09412 D22 -0.07719 0.00085 0.00000 0.00166 0.00165 -0.07554 D23 3.04451 0.00276 0.00000 0.00585 0.00589 3.05040 D24 3.08136 0.00030 0.00000 0.00048 0.00045 3.08182 D25 -0.08013 0.00221 0.00000 0.00466 0.00469 -0.07543 D26 -1.87634 -0.00123 0.00000 -0.00173 -0.00174 -1.87808 D27 1.25961 -0.00231 0.00000 -0.00398 -0.00401 1.25560 D28 2.22054 0.00213 0.00000 0.00415 0.00415 2.22470 D29 -0.92669 0.00106 0.00000 0.00189 0.00188 -0.92481 D30 0.25087 0.00078 0.00000 0.00110 0.00113 0.25200 D31 -2.89637 -0.00030 0.00000 -0.00116 -0.00114 -2.89751 D32 -3.11003 -0.00048 0.00000 -0.00090 -0.00091 -3.11094 D33 0.03734 -0.00074 0.00000 -0.00144 -0.00144 0.03590 D34 -0.99360 0.00059 0.00000 0.00146 0.00145 -0.99215 D35 2.15377 0.00033 0.00000 0.00093 0.00092 2.15469 D36 1.02000 0.00002 0.00000 -0.00030 -0.00028 1.01972 D37 -2.11581 -0.00024 0.00000 -0.00083 -0.00081 -2.11662 D38 -3.12446 -0.00018 0.00000 -0.00036 -0.00038 -3.12484 D39 1.05358 0.00147 0.00000 0.00185 0.00196 1.05554 D40 -1.00832 -0.00218 0.00000 -0.00337 -0.00346 -1.01177 D41 -0.06743 0.00147 0.00000 0.00316 0.00315 -0.06427 D42 3.08666 0.00188 0.00000 0.00407 0.00408 3.09074 D43 3.10786 0.00214 0.00000 0.00457 0.00455 3.11242 D44 -0.02124 0.00255 0.00000 0.00548 0.00548 -0.01575 D45 0.99522 0.00214 0.00000 0.00453 0.00452 0.99974 D46 -2.12577 0.00157 0.00000 0.00323 0.00322 -2.12255 D47 -2.18060 0.00137 0.00000 0.00295 0.00296 -2.17764 D48 0.98159 0.00080 0.00000 0.00166 0.00166 0.98325 D49 0.14183 -0.00250 0.00000 -0.00528 -0.00528 0.13655 D50 -2.98728 -0.00219 0.00000 -0.00459 -0.00459 -2.99187 D51 -2.97826 -0.00489 0.00000 -0.01027 -0.01023 -2.98848 D52 0.17582 -0.00458 0.00000 -0.00957 -0.00953 0.16628 D53 -1.82108 -0.00332 0.00000 -0.00693 -0.00694 -1.82802 D54 1.29955 -0.00122 0.00000 -0.00239 -0.00237 1.29717 D55 -0.06881 0.00116 0.00000 0.00261 0.00263 -0.06618 D56 3.05972 0.00087 0.00000 0.00193 0.00195 3.06168 D57 3.06060 0.00074 0.00000 0.00169 0.00169 3.06229 D58 -0.09405 0.00045 0.00000 0.00101 0.00102 -0.09303 D59 3.03793 0.00067 0.00000 0.00143 0.00145 3.03938 D60 -0.12582 0.00158 0.00000 0.00324 0.00326 -0.12257 D61 -0.09777 0.00170 0.00000 0.00365 0.00363 -0.09414 D62 3.02166 0.00261 0.00000 0.00546 0.00544 3.02710 D63 -3.13380 0.00001 0.00000 -0.00002 -0.00002 -3.13383 D64 0.00229 0.00013 0.00000 0.00030 0.00030 0.00258 Item Value Threshold Converged? Maximum Force 0.137282 0.002500 NO RMS Force 0.024626 0.001667 NO Maximum Displacement 0.161730 0.010000 NO RMS Displacement 0.044638 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.487208 0.000000 3 C 3.688031 4.492495 0.000000 4 C 4.441507 5.837897 1.396975 0.000000 5 C 1.546098 2.433381 3.241931 4.340266 0.000000 6 C 6.078674 8.430188 4.534608 3.322873 6.730497 7 C 3.458636 3.774215 1.410138 2.455328 3.113925 8 C 4.984886 6.534443 2.428340 1.403151 5.191891 9 C 4.196328 4.802650 2.417097 2.806882 4.263842 10 C 4.927260 6.105402 2.791958 2.425981 5.188933 11 C 2.574663 1.351033 3.204007 4.517332 1.494899 12 C 7.474175 9.872412 5.826435 4.511347 8.122521 13 C 3.322916 2.408895 2.468048 3.763269 2.576601 14 O 7.937666 10.619306 6.799211 5.540476 8.766560 15 O 8.309757 10.451838 6.179813 4.808399 8.787488 16 O 4.479139 2.724417 3.350722 4.580759 3.691544 17 O 5.931575 7.795442 3.604551 2.326494 6.284678 18 Cl 4.923688 4.955114 4.014432 4.523576 5.083993 19 Cl 6.308646 7.502799 4.502490 3.983992 6.754000 20 H 1.093965 4.411853 4.044123 4.557534 2.177293 21 H 1.093373 3.494472 4.673064 5.467087 2.180938 22 H 1.092202 3.871088 3.241670 3.843651 2.207115 23 H 4.392418 1.040457 4.973292 6.333870 3.407975 24 H 3.639763 1.040418 5.244522 6.558975 2.634287 25 H 3.790453 4.287629 1.052783 2.098131 2.991346 26 H 4.944513 6.486997 2.123808 1.053646 4.794219 27 H 2.165009 3.203030 2.699590 3.713621 1.092517 28 H 2.125929 2.563333 4.235616 5.316968 1.096505 29 H 5.461904 8.116566 4.391279 3.259509 6.196936 30 H 6.052246 8.402864 4.887629 3.866649 6.852755 31 H 8.845072 11.529953 7.633270 6.336036 9.660746 6 7 8 9 10 6 C 0.000000 7 C 5.001632 0.000000 8 C 2.371774 2.852856 0.000000 9 C 4.429012 1.420780 2.451413 0.000000 10 C 3.183664 2.464940 1.414357 1.414299 0.000000 11 C 7.110596 2.575379 5.235808 3.716436 4.921272 12 C 1.471986 6.394804 3.628684 5.802596 4.477584 13 C 6.394535 1.448975 4.299523 2.526276 3.812162 14 O 2.330480 7.313439 4.684443 6.697934 5.425496 15 O 2.372458 6.841576 3.991547 6.275962 4.911291 16 O 7.181075 2.254659 4.975948 2.941904 4.285232 17 O 1.370328 4.159409 1.312519 3.666689 2.399988 18 Cl 5.680574 2.731784 4.014534 1.717230 2.695080 19 Cl 3.406274 4.056831 2.685819 2.741907 1.716159 20 H 5.937339 4.147517 5.167882 4.875510 5.367418 21 H 6.904572 4.228171 5.897026 4.838624 5.667780 22 H 5.220799 2.851383 4.139075 3.302555 3.952171 23 H 8.945893 4.090830 6.935749 4.979898 6.356131 24 H 9.094189 4.660291 7.320670 5.713545 6.971741 25 H 5.338087 2.149129 3.360585 3.382268 3.841192 26 H 3.463245 3.398564 2.137274 3.860373 3.385273 27 H 6.327311 3.051784 4.776223 4.315772 5.046798 28 H 7.687356 4.180356 6.238658 5.349514 6.283034 29 H 1.099673 4.977130 2.698129 4.648572 3.623810 30 H 1.097984 5.053325 2.710238 4.241033 3.021673 31 H 3.189016 8.188809 5.497528 7.565445 6.259760 11 12 13 14 15 11 C 0.000000 12 C 8.543548 0.000000 13 C 1.436556 7.809871 0.000000 14 O 9.304625 1.280019 8.682272 0.000000 15 O 9.120762 1.227160 8.284361 2.189361 0.000000 16 O 2.317443 8.560161 1.239270 9.494220 8.941722 17 O 6.477895 2.372534 5.602477 3.520919 2.684587 18 Cl 4.229393 7.007180 3.107025 7.791612 7.524339 19 Cl 6.416270 4.381323 5.267273 5.207181 4.768557 20 H 3.488204 7.238854 4.220657 7.602938 8.109568 21 H 2.951383 8.302928 3.857703 8.680893 9.199008 22 H 2.794456 6.653754 3.055562 7.143457 7.503662 23 H 2.102368 10.387171 2.645301 11.184933 10.913996 24 H 2.100104 10.531294 3.372486 11.212445 11.160432 25 H 3.086918 6.560184 2.686064 7.520170 6.862551 26 H 5.176026 4.424306 4.587621 5.441882 4.611263 27 H 2.144229 7.647201 2.852167 8.351689 8.223372 28 H 2.169009 9.048956 3.483737 9.639365 9.729254 29 H 6.790045 2.091268 6.282760 2.586629 3.078229 30 H 7.136999 2.082588 6.393520 2.587738 3.058928 31 H 10.209543 1.908520 9.572378 0.930209 2.379832 16 17 18 19 20 16 O 0.000000 17 O 6.284378 0.000000 18 Cl 3.031670 5.086577 0.000000 19 Cl 5.528573 2.973814 3.145487 0.000000 20 H 5.426317 5.936754 5.787983 6.746127 0.000000 21 H 4.873316 6.842495 5.234472 6.908843 1.768037 22 H 4.183921 5.088837 4.047200 5.251897 1.766224 23 H 2.460830 8.232304 4.867265 7.642081 5.370710 24 H 3.763979 8.542344 5.880842 8.386685 4.445203 25 H 3.570857 4.422451 4.871662 5.547474 4.059235 26 H 5.438658 2.560421 5.577160 4.815290 4.854910 27 H 3.995837 5.801786 5.444542 6.706965 2.390587 28 H 4.470050 7.290688 6.081489 7.842582 2.498207 29 H 7.214187 2.023900 5.981708 4.179517 5.160118 30 H 7.122355 2.044965 5.216078 2.854313 6.018137 31 H 10.366815 4.273026 8.648203 5.946015 8.478485 21 22 23 24 25 21 H 0.000000 22 H 1.773113 0.000000 23 H 4.357089 4.623464 0.000000 24 H 3.460134 4.262846 1.756461 0.000000 25 H 4.790810 3.643155 4.838967 4.935007 0.000000 26 H 6.018515 4.493939 7.052400 7.123207 2.397039 27 H 3.052671 2.655080 4.110277 3.460387 2.212193 28 H 2.403798 3.060141 3.600878 2.319795 3.818085 29 H 6.300075 4.718209 8.740662 8.680189 5.074170 30 H 6.751514 5.094974 8.867630 9.081826 5.794407 31 H 9.591659 8.066171 12.093282 12.123888 8.328596 26 27 28 29 30 26 H 0.000000 27 H 3.986232 0.000000 28 H 5.656373 1.694491 0.000000 29 H 3.261339 5.765961 7.072946 0.000000 30 H 4.241578 6.618991 7.834537 1.768854 0.000000 31 H 6.164096 9.213013 10.521924 3.466126 3.461083 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492224 -2.285419 1.748541 2 6 0 -5.193743 -0.792886 0.125348 3 6 0 -0.952150 -0.989597 -1.341862 4 6 0 0.439137 -1.111147 -1.374789 5 6 0 -3.316727 -2.309002 0.440849 6 6 0 3.232210 -0.757088 0.390111 7 6 0 -1.595277 0.050294 -0.639364 8 6 0 1.248412 -0.145599 -0.757032 9 6 0 -0.772951 1.071244 -0.091590 10 6 0 0.636140 0.993774 -0.184881 11 6 0 -3.863591 -0.990845 -0.004263 12 6 0 4.678014 -0.902642 0.155146 13 6 0 -3.041168 0.055532 -0.545011 14 8 0 5.362707 -1.306462 1.158427 15 8 0 5.204263 -0.651190 -0.924556 16 8 0 -3.568470 1.076985 -1.008018 17 8 0 2.542992 -0.359559 -0.725572 18 17 0 -1.466606 2.418372 0.716474 19 17 0 1.654935 2.261872 0.362096 20 1 0 -1.957818 -3.232252 1.869689 21 1 0 -3.153129 -2.160679 2.610578 22 1 0 -1.753179 -1.481321 1.760554 23 1 0 -5.656397 0.097596 -0.149507 24 1 0 -5.829085 -1.520095 0.512617 25 1 0 -1.510034 -1.711509 -1.867183 26 1 0 0.875953 -1.941100 -1.854935 27 1 0 -2.720115 -2.771709 -0.348803 28 1 0 -4.098423 -3.062758 0.592927 29 1 0 2.845776 -1.726967 0.735485 30 1 0 3.104418 -0.044213 1.215366 31 1 0 6.281999 -1.407051 1.058059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5568611 0.1667786 0.1434763 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1677.2478162391 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.81471337 A.U. after 13 cycles Convg = 0.9279D-08 -V/T = 2.0054 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.059260014 RMS 0.011885857 Step number 2 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01061 0.01504 0.01757 0.01795 Eigenvalues --- 0.01832 0.01844 0.01878 0.01933 0.01971 Eigenvalues --- 0.02003 0.02036 0.02037 0.02106 0.02111 Eigenvalues --- 0.02167 0.02211 0.02410 0.02702 0.02702 Eigenvalues --- 0.03349 0.03679 0.03977 0.05310 0.05388 Eigenvalues --- 0.05595 0.06547 0.08050 0.09988 0.11990 Eigenvalues --- 0.13294 0.14293 0.15736 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.21801 0.22002 0.22422 0.24070 0.24519 Eigenvalues --- 0.24929 0.24983 0.24996 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25999 0.28019 0.34123 0.34323 0.34454 Eigenvalues --- 0.34511 0.34598 0.34801 0.34916 0.35144 Eigenvalues --- 0.35179 0.35462 0.38930 0.39231 0.39758 Eigenvalues --- 0.42172 0.43065 0.43607 0.43834 0.44290 Eigenvalues --- 0.44816 0.45189 0.46279 0.49004 0.51425 Eigenvalues --- 0.54291 0.55471 0.71869 0.77192 0.87923 Eigenvalues --- 0.92901 0.986571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.93026 -0.93026 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.11275981 RMS(Int)= 0.00288850 Iteration 2 RMS(Cart)= 0.00571244 RMS(Int)= 0.00011599 Iteration 3 RMS(Cart)= 0.00001423 RMS(Int)= 0.00011569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92170 -0.00045 0.00028 -0.00199 -0.00171 2.91999 R2 2.06729 0.00111 0.00096 0.00042 0.00138 2.06867 R3 2.06618 0.00128 0.00108 0.00053 0.00161 2.06778 R4 2.06396 0.00159 0.00151 0.00029 0.00180 2.06577 R5 2.55308 -0.00542 -0.00190 -0.00461 -0.00651 2.54657 R6 1.96618 0.03602 0.03478 -0.00541 0.02937 1.99555 R7 1.96611 0.03607 0.03421 -0.00420 0.03001 1.99612 R8 2.63990 -0.00541 -0.00374 -0.00236 -0.00609 2.63381 R9 2.66477 -0.00558 -0.00317 -0.00407 -0.00727 2.65751 R10 1.98947 0.02445 0.02244 0.00058 0.02302 2.01249 R11 2.65157 -0.00532 -0.00193 -0.00569 -0.00759 2.64398 R12 1.99110 0.02354 0.02151 0.00091 0.02242 2.01352 R13 2.82495 0.01318 0.01240 0.00261 0.01501 2.83996 R14 2.06456 0.00392 0.00379 0.00052 0.00431 2.06887 R15 2.07209 0.00033 0.00033 0.00003 0.00036 2.07246 R16 2.78165 0.02488 0.02004 0.00911 0.02915 2.81080 R17 2.58954 0.02547 0.01776 0.00564 0.02340 2.61295 R18 2.07808 0.00295 0.00382 -0.00169 0.00213 2.08021 R19 2.07489 0.00261 0.00345 -0.00167 0.00178 2.07667 R20 2.68489 -0.00836 -0.00554 -0.00501 -0.01058 2.67431 R21 2.73817 0.03785 0.03246 0.00463 0.03709 2.77525 R22 2.67275 -0.00279 -0.00105 -0.00302 -0.00403 2.66871 R23 2.48030 0.04096 0.02726 0.00230 0.02955 2.50985 R24 2.67264 -0.00663 -0.00480 -0.00290 -0.00771 2.66493 R25 3.24509 0.01277 0.00884 0.00932 0.01816 3.26325 R26 3.24307 0.01322 0.00939 0.00899 0.01838 3.26145 R27 2.71470 0.03875 0.03064 0.00836 0.03900 2.75370 R28 2.41888 0.05926 0.03804 -0.00210 0.03594 2.45482 R29 2.31900 -0.01366 0.00338 -0.01614 -0.01276 2.30624 R30 2.34188 -0.00263 0.00857 -0.01419 -0.00563 2.33625 R31 1.75784 0.04322 0.03642 -0.00984 0.02658 1.78442 A1 1.91875 0.00091 0.00088 0.00276 0.00363 1.92238 A2 1.92435 0.00060 0.00024 0.00175 0.00199 1.92634 A3 1.96208 -0.00035 -0.00021 -0.00214 -0.00235 1.95973 A4 1.88254 -0.00015 -0.00007 0.00193 0.00185 1.88438 A5 1.88119 -0.00015 -0.00018 0.00046 0.00028 1.88147 A6 1.89268 -0.00090 -0.00068 -0.00471 -0.00538 1.88729 A7 2.13868 -0.00326 -0.00257 -0.00653 -0.00910 2.12959 A8 2.13473 -0.00342 -0.00353 -0.00370 -0.00722 2.12751 A9 2.00976 0.00668 0.00610 0.01023 0.01633 2.02608 A10 2.12954 -0.00020 0.00053 -0.00073 -0.00059 2.12895 A11 2.04466 0.00420 0.00311 0.00802 0.01113 2.05580 A12 2.10898 -0.00400 -0.00364 -0.00729 -0.01092 2.09806 A13 2.09920 -0.00034 0.00054 -0.00108 -0.00078 2.09842 A14 2.08537 0.00401 0.00278 0.00818 0.01105 2.09642 A15 2.09851 -0.00366 -0.00332 -0.00693 -0.01016 2.08834 A16 2.01914 -0.00206 -0.00161 -0.00802 -0.00970 2.00944 A17 1.90347 -0.00164 -0.00192 0.00221 0.00020 1.90368 A18 1.84767 0.00636 0.00501 0.01388 0.01858 1.86625 A19 1.93693 0.00191 0.00196 -0.00007 0.00194 1.93887 A20 1.96779 -0.00690 -0.00537 -0.02874 -0.03403 1.93376 A21 1.77054 0.00313 0.00252 0.02578 0.02820 1.79874 A22 1.97440 -0.01781 -0.01383 -0.02353 -0.03730 1.93711 A23 1.88397 0.00425 0.00311 0.00574 0.00892 1.89289 A24 1.87391 0.00544 0.00403 0.00659 0.01059 1.88450 A25 1.91221 0.00697 0.00598 0.00908 0.01507 1.92728 A26 1.94449 0.00526 0.00464 0.00280 0.00741 1.95189 A27 1.87095 -0.00356 -0.00362 0.00046 -0.00331 1.86764 A28 2.04655 0.00200 0.00029 0.00666 0.00659 2.05314 A29 2.08312 0.00329 0.00306 0.00124 0.00438 2.08751 A30 2.15298 -0.00531 -0.00337 -0.00851 -0.01178 2.14121 A31 2.07460 -0.00100 -0.00274 0.00612 0.00290 2.07750 A32 2.05697 0.00739 0.00860 -0.00062 0.00781 2.06478 A33 2.15149 -0.00636 -0.00583 -0.00492 -0.01091 2.14058 A34 2.10815 -0.00123 -0.00028 -0.00173 -0.00232 2.10583 A35 2.10754 -0.00100 -0.00070 -0.00201 -0.00258 2.10497 A36 2.06742 0.00223 0.00098 0.00362 0.00474 2.07216 A37 2.09684 0.00123 0.00208 -0.00020 0.00163 2.09847 A38 2.05691 0.00109 0.00011 0.00233 0.00254 2.05946 A39 2.12935 -0.00232 -0.00219 -0.00223 -0.00431 2.12505 A40 2.04970 0.01300 0.00992 0.01417 0.02401 2.07371 A41 2.08637 -0.01022 -0.00710 -0.01313 -0.02030 2.06607 A42 2.14710 -0.00278 -0.00282 -0.00118 -0.00408 2.14302 A43 2.01692 -0.02507 -0.02117 -0.02183 -0.04300 1.97392 A44 2.14289 0.00666 -0.00144 0.02503 0.02359 2.16647 A45 2.12336 0.01840 0.02262 -0.00319 0.01943 2.14279 A46 2.20577 -0.02052 -0.01668 -0.01956 -0.03628 2.16949 A47 1.98585 0.01900 0.01733 0.01317 0.03045 2.01630 A48 2.09141 0.00153 -0.00064 0.00668 0.00599 2.09740 A49 2.06937 -0.03008 -0.02077 -0.07117 -0.09193 1.97744 A50 2.16867 -0.02057 -0.01022 -0.03737 -0.04759 2.12109 D1 -2.92327 -0.00201 -0.00162 -0.09846 -0.10014 -3.02341 D2 -0.72572 -0.00240 -0.00185 -0.10290 -0.10480 -0.83053 D3 1.16703 0.00340 0.00252 -0.06632 -0.06368 1.10335 D4 1.28659 -0.00275 -0.00222 -0.10363 -0.10592 1.18067 D5 -2.79905 -0.00315 -0.00245 -0.10807 -0.11059 -2.90964 D6 -0.90630 0.00265 0.00192 -0.07149 -0.06946 -0.97575 D7 -0.82760 -0.00180 -0.00138 -0.09740 -0.09884 -0.92644 D8 1.36995 -0.00219 -0.00161 -0.10184 -0.10351 1.26644 D9 -3.02048 0.00361 0.00275 -0.06526 -0.06238 -3.08286 D10 3.12991 -0.00036 -0.00032 -0.00820 -0.00853 3.12138 D11 -0.00406 0.00061 0.00050 0.01244 0.01295 0.00890 D12 -0.00605 -0.00036 -0.00026 -0.00934 -0.00961 -0.01566 D13 -3.14002 0.00061 0.00056 0.01130 0.01187 -3.12814 D14 -0.05892 0.00211 0.00202 0.03416 0.03614 -0.02277 D15 3.06703 0.00264 0.00241 0.04686 0.04943 3.11646 D16 3.08259 0.00056 0.00057 0.00650 0.00679 3.08938 D17 -0.07465 0.00109 0.00096 0.01921 0.02008 -0.05457 D18 0.12767 -0.00287 -0.00272 -0.05364 -0.05637 0.07130 D19 -3.04756 -0.00378 -0.00336 -0.07311 -0.07659 -3.12415 D20 -3.01384 -0.00126 -0.00121 -0.02498 -0.02632 -3.04015 D21 0.09412 -0.00216 -0.00184 -0.04445 -0.04654 0.04759 D22 -0.07554 0.00082 0.00063 0.01941 0.01993 -0.05561 D23 3.05040 0.00289 0.00225 0.05945 0.06191 3.11231 D24 3.08182 0.00022 0.00017 0.00647 0.00651 3.08833 D25 -0.07543 0.00229 0.00179 0.04651 0.04849 -0.02694 D26 -1.87808 -0.00058 -0.00066 0.01985 0.01915 -1.85893 D27 1.25560 -0.00162 -0.00153 -0.00162 -0.00340 1.25219 D28 2.22470 0.00169 0.00159 0.02332 0.02497 2.24967 D29 -0.92481 0.00065 0.00072 0.00185 0.00242 -0.92239 D30 0.25200 0.00074 0.00043 0.00858 0.00931 0.26130 D31 -2.89751 -0.00030 -0.00044 -0.01289 -0.01325 -2.91076 D32 -3.11094 -0.00045 -0.00035 -0.00254 -0.00289 -3.11383 D33 0.03590 -0.00067 -0.00055 -0.00605 -0.00660 0.02930 D34 -0.99215 -0.00009 0.00055 -0.00213 -0.00161 -0.99376 D35 2.15469 -0.00030 0.00035 -0.00564 -0.00532 2.14937 D36 1.01972 0.00064 -0.00011 0.00459 0.00452 1.02424 D37 -2.11662 0.00042 -0.00031 0.00108 0.00081 -2.11582 D38 -3.12484 -0.00018 -0.00015 -0.00302 -0.00324 -3.12809 D39 1.05554 0.00131 0.00075 -0.00111 -0.00022 1.05532 D40 -1.01177 -0.00197 -0.00132 -0.00921 -0.01060 -1.02237 D41 -0.06427 0.00121 0.00120 0.02097 0.02212 -0.04216 D42 3.09074 0.00161 0.00156 0.03070 0.03229 3.12303 D43 3.11242 0.00196 0.00174 0.04107 0.04265 -3.12812 D44 -0.01575 0.00236 0.00209 0.05080 0.05282 0.03707 D45 0.99974 0.00228 0.00173 0.05052 0.05224 1.05198 D46 -2.12255 0.00154 0.00123 0.03268 0.03381 -2.08874 D47 -2.17764 0.00148 0.00113 0.03012 0.03135 -2.14629 D48 0.98325 0.00074 0.00063 0.01228 0.01292 0.99617 D49 0.13655 -0.00236 -0.00202 -0.05100 -0.05301 0.08354 D50 -2.99187 -0.00196 -0.00175 -0.04260 -0.04438 -3.03625 D51 -2.98848 -0.00468 -0.00390 -0.09339 -0.09709 -3.08558 D52 0.16628 -0.00428 -0.00364 -0.08499 -0.08846 0.07782 D53 -1.82802 -0.00290 -0.00265 -0.03765 -0.04027 -1.86829 D54 1.29717 -0.00068 -0.00091 0.00440 0.00346 1.30064 D55 -0.06618 0.00132 0.00100 0.03079 0.03187 -0.03431 D56 3.06168 0.00094 0.00075 0.02208 0.02295 3.08463 D57 3.06229 0.00091 0.00064 0.02124 0.02183 3.08412 D58 -0.09303 0.00052 0.00039 0.01252 0.01292 -0.08012 D59 3.03938 0.00084 0.00055 0.01642 0.01719 3.05657 D60 -0.12257 0.00178 0.00124 0.03527 0.03664 -0.08593 D61 -0.09414 0.00180 0.00139 0.03820 0.03946 -0.05468 D62 3.02710 0.00274 0.00208 0.05705 0.05891 3.08601 D63 -3.13383 -0.00002 -0.00001 -0.00109 -0.00109 -3.13492 D64 0.00258 0.00015 0.00011 0.00247 0.00258 0.00517 Item Value Threshold Converged? Maximum Force 0.059260 0.002500 NO RMS Force 0.011886 0.001667 NO Maximum Displacement 0.491291 0.010000 NO RMS Displacement 0.112659 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.489712 0.000000 3 C 3.746909 4.498698 0.000000 4 C 4.541127 5.853643 1.393751 0.000000 5 C 1.545193 2.454942 3.267063 4.381498 0.000000 6 C 6.230242 8.516189 4.549592 3.335691 6.808617 7 C 3.438246 3.781729 1.406292 2.448745 3.099777 8 C 5.032916 6.547914 2.421517 1.399135 5.200901 9 C 4.108104 4.798880 2.413859 2.803160 4.208478 10 C 4.870997 6.103804 2.787206 2.422755 5.144703 11 C 2.572677 1.347588 3.223663 4.547000 1.502842 12 C 7.666833 9.964199 5.843065 4.525958 8.226871 13 C 3.328036 2.409565 2.484964 3.779351 2.598779 14 O 8.131403 10.731083 6.816403 5.554090 8.872120 15 O 8.492888 10.512676 6.195590 4.829060 8.884203 16 O 4.466378 2.723255 3.370332 4.588575 3.714945 17 O 6.066682 7.847669 3.617852 2.341740 6.353309 18 Cl 4.738662 4.929651 4.018308 4.529550 4.982113 19 Cl 6.199774 7.497352 4.510159 3.993099 6.687070 20 H 1.094693 4.406878 4.180789 4.751888 2.179686 21 H 1.094224 3.452995 4.693578 5.538275 2.182218 22 H 1.093156 3.911528 3.274153 3.908868 2.205371 23 H 4.399175 1.056001 4.963749 6.328251 3.437927 24 H 3.652019 1.056299 5.268164 6.595824 2.663442 25 H 3.880353 4.274943 1.064966 2.112031 3.035423 26 H 5.118667 6.527122 2.137314 1.065510 4.886419 27 H 2.166050 3.230439 2.699232 3.718586 1.094800 28 H 2.139444 2.562565 4.254746 5.357855 1.096696 29 H 5.670112 8.249254 4.426089 3.284664 6.314263 30 H 6.159493 8.489885 4.897931 3.874723 6.906628 31 H 9.059426 11.637669 7.634974 6.331030 9.774818 6 7 8 9 10 6 C 0.000000 7 C 5.018284 0.000000 8 C 2.365712 2.843174 0.000000 9 C 4.429214 1.415184 2.447177 0.000000 10 C 3.157254 2.454909 1.412222 1.410221 0.000000 11 C 7.195369 2.586945 5.256946 3.708823 4.919427 12 C 1.487413 6.410498 3.628545 5.804398 4.460445 13 C 6.452641 1.468601 4.311138 2.530622 3.816689 14 O 2.327205 7.331115 4.676630 6.692832 5.393098 15 O 2.395569 6.848979 4.007497 6.279424 4.913603 16 O 7.220468 2.291279 4.984742 2.977732 4.308280 17 O 1.382711 4.170071 1.328157 3.676237 2.404583 18 Cl 5.686396 2.733699 4.022566 1.726837 2.703982 19 Cl 3.332358 4.055291 2.694704 2.743964 1.725886 20 H 6.165421 4.182114 5.295046 4.836239 5.366704 21 H 7.059972 4.153589 5.913837 4.686655 5.561104 22 H 5.339856 2.825446 4.161474 3.206849 3.878799 23 H 9.014983 4.094248 6.935040 4.982922 6.355471 24 H 9.204777 4.679043 7.351125 5.714647 6.977568 25 H 5.373716 2.149176 3.369886 3.386349 3.849852 26 H 3.478425 3.408296 2.137294 3.868606 3.389136 27 H 6.339911 3.015367 4.742974 4.239449 4.971222 28 H 7.777784 4.162552 6.249712 5.293685 6.239415 29 H 1.100798 5.020014 2.693135 4.663987 3.598724 30 H 1.098927 5.068098 2.701517 4.237235 2.985309 31 H 3.175981 8.193141 5.472966 7.549355 6.216937 11 12 13 14 15 11 C 0.000000 12 C 8.636857 0.000000 13 C 1.457195 7.864077 0.000000 14 O 9.409257 1.299036 8.749040 0.000000 15 O 9.192749 1.220409 8.315394 2.212065 0.000000 16 O 2.337245 8.585045 1.236292 9.535244 8.938468 17 O 6.539860 2.365918 5.637260 3.519916 2.682337 18 Cl 4.193330 7.015253 3.097900 7.788398 7.534203 19 Cl 6.407554 4.320821 5.272730 5.111109 4.754856 20 H 3.498630 7.523881 4.265809 7.874119 8.401163 21 H 2.901345 8.506268 3.793225 8.902834 9.379984 22 H 2.823210 6.804565 3.077281 7.293777 7.641339 23 H 2.107136 10.452292 2.628624 11.276689 10.939292 24 H 2.106195 10.655321 3.390946 11.355987 11.255401 25 H 3.094912 6.598240 2.691891 7.561825 6.897713 26 H 5.233773 4.436177 4.621625 5.458737 4.625200 27 H 2.154336 7.687664 2.871676 8.384902 8.269784 28 H 2.152121 9.171192 3.490930 9.766892 9.842273 29 H 6.915803 2.112052 6.381733 2.580318 3.101286 30 H 7.216332 2.104483 6.451694 2.584493 3.084561 31 H 10.310799 1.884009 9.625904 0.944273 2.338550 16 17 18 19 20 16 O 0.000000 17 O 6.298042 0.000000 18 Cl 3.076822 5.105690 0.000000 19 Cl 5.560796 2.968492 3.151128 0.000000 20 H 5.453359 6.164155 5.632753 6.678881 0.000000 21 H 4.774897 6.958856 4.949084 6.736090 1.770504 22 H 4.191439 5.192043 3.876132 5.129664 1.767763 23 H 2.432018 8.259521 4.868032 7.645923 5.375492 24 H 3.779254 8.619889 5.848464 8.382098 4.429666 25 H 3.576634 4.451820 4.877937 5.570290 4.234485 26 H 5.453843 2.567745 5.595045 4.827740 5.142618 27 H 4.029565 5.820810 5.342843 6.616608 2.427020 28 H 4.478374 7.366439 5.974097 7.774590 2.491919 29 H 7.295240 2.045976 6.000715 4.097993 5.440760 30 H 7.168003 2.061517 5.216173 2.741902 6.177747 31 H 10.387199 4.243238 8.638331 5.845405 8.780185 21 22 23 24 25 21 H 0.000000 22 H 1.771128 0.000000 23 H 4.310042 4.667474 0.000000 24 H 3.448599 4.314674 1.792172 0.000000 25 H 4.847088 3.700841 4.805033 4.942611 0.000000 26 H 6.176079 4.619507 7.062493 7.190195 2.425488 27 H 3.066704 2.614786 4.142880 3.500754 2.254330 28 H 2.447119 3.071946 3.615644 2.323642 3.850555 29 H 6.531723 4.889476 8.860117 8.837626 5.130965 30 H 6.860677 5.180613 8.946459 9.188832 5.824288 31 H 9.839907 8.231804 12.174329 12.269558 8.354430 26 27 28 29 30 26 H 0.000000 27 H 4.045112 0.000000 28 H 5.751241 1.715798 0.000000 29 H 3.290925 5.805034 7.204559 0.000000 30 H 4.255431 6.604551 7.899725 1.768354 0.000000 31 H 6.157489 9.252762 10.662428 3.463153 3.460787 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622324 -2.033043 1.929958 2 6 0 -5.232848 -0.738714 0.009549 3 6 0 -0.937978 -1.091622 -1.281900 4 6 0 0.450438 -1.209966 -1.310799 5 6 0 -3.365586 -2.223514 0.588726 6 6 0 3.274456 -0.729904 0.398382 7 6 0 -1.580491 -0.012379 -0.649390 8 6 0 1.253656 -0.226188 -0.723773 9 6 0 -0.766164 1.011632 -0.109929 10 6 0 0.639755 0.916158 -0.164718 11 6 0 -3.904550 -0.962959 -0.026948 12 6 0 4.730284 -0.840358 0.114196 13 6 0 -3.047700 0.048941 -0.631334 14 8 0 5.427621 -1.186918 1.153962 15 8 0 5.232798 -0.628713 -0.977630 16 8 0 -3.546216 1.040302 -1.176407 17 8 0 2.570988 -0.394238 -0.743700 18 17 0 -1.475386 2.385569 0.659009 19 17 0 1.659402 2.184902 0.409118 20 1 0 -2.162793 -2.975841 2.243515 21 1 0 -3.321481 -1.721799 2.712029 22 1 0 -1.831054 -1.281838 1.862350 23 1 0 -5.663830 0.138029 -0.391342 24 1 0 -5.903633 -1.428792 0.444988 25 1 0 -1.510355 -1.837237 -1.782497 26 1 0 0.905594 -2.052111 -1.778704 27 1 0 -2.711752 -2.755012 -0.110271 28 1 0 -4.172251 -2.944008 0.770176 29 1 0 2.923010 -1.694107 0.796572 30 1 0 3.140007 0.015058 1.194997 31 1 0 6.353067 -1.252321 0.978112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5772751 0.1631925 0.1432533 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1674.8026826821 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.83630656 A.U. after 13 cycles Convg = 0.8927D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042994147 RMS 0.007874002 Step number 3 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01059 0.01504 0.01761 0.01789 Eigenvalues --- 0.01826 0.01853 0.01858 0.01931 0.01978 Eigenvalues --- 0.02000 0.02021 0.02038 0.02108 0.02126 Eigenvalues --- 0.02140 0.02240 0.02410 0.02702 0.02702 Eigenvalues --- 0.03380 0.03785 0.03977 0.05325 0.05387 Eigenvalues --- 0.05560 0.06771 0.08064 0.09895 0.11759 Eigenvalues --- 0.13230 0.14165 0.15582 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16067 Eigenvalues --- 0.21809 0.22072 0.22476 0.23008 0.24506 Eigenvalues --- 0.24959 0.24973 0.24990 0.24992 0.24994 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25311 Eigenvalues --- 0.26817 0.28060 0.34123 0.34284 0.34397 Eigenvalues --- 0.34512 0.34598 0.34801 0.34914 0.34981 Eigenvalues --- 0.35184 0.35433 0.38467 0.39238 0.39774 Eigenvalues --- 0.42185 0.42758 0.43434 0.43850 0.44356 Eigenvalues --- 0.44451 0.44839 0.45861 0.48994 0.50562 Eigenvalues --- 0.54292 0.55281 0.69689 0.76852 0.87117 Eigenvalues --- 0.93171 0.991681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.70241 -1.70241 Cosine: 0.956 > 0.500 Length: 1.046 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.19699808 RMS(Int)= 0.00951876 Iteration 2 RMS(Cart)= 0.01855370 RMS(Int)= 0.00029761 Iteration 3 RMS(Cart)= 0.00014675 RMS(Int)= 0.00028818 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028818 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91999 -0.00143 -0.00221 -0.00870 -0.01091 2.90908 R2 2.06867 0.00063 0.00178 -0.00018 0.00159 2.07026 R3 2.06778 0.00079 0.00208 0.00021 0.00228 2.07007 R4 2.06577 0.00099 0.00233 0.00026 0.00259 2.06835 R5 2.54657 -0.00301 -0.00841 0.00032 -0.00809 2.53848 R6 1.99555 0.02228 0.03792 0.00391 0.04183 2.03738 R7 1.99612 0.02263 0.03874 0.00532 0.04406 2.04018 R8 2.63381 -0.00310 -0.00787 0.00029 -0.00758 2.62622 R9 2.65751 -0.00400 -0.00938 -0.00374 -0.01312 2.64439 R10 2.01249 0.01498 0.02972 0.00230 0.03202 2.04451 R11 2.64398 -0.00278 -0.00980 0.00135 -0.00847 2.63551 R12 2.01352 0.01410 0.02894 0.00071 0.02965 2.04317 R13 2.83996 0.00814 0.01938 0.00171 0.02109 2.86105 R14 2.06887 0.00187 0.00557 -0.00274 0.00283 2.07171 R15 2.07246 0.00005 0.00047 -0.00091 -0.00045 2.07201 R16 2.81080 0.01653 0.03764 0.00974 0.04737 2.85818 R17 2.61295 0.01967 0.03021 0.01774 0.04795 2.66090 R18 2.08021 0.00118 0.00275 -0.00371 -0.00097 2.07924 R19 2.07667 0.00054 0.00230 -0.00623 -0.00393 2.07274 R20 2.67431 -0.00544 -0.01365 -0.00292 -0.01655 2.65776 R21 2.77525 0.02478 0.04788 0.01113 0.05901 2.83426 R22 2.66871 -0.00104 -0.00521 0.00278 -0.00244 2.66627 R23 2.50985 0.02932 0.03815 0.01556 0.05371 2.56357 R24 2.66493 -0.00407 -0.00995 -0.00090 -0.01084 2.65409 R25 3.26325 0.00838 0.02344 0.00514 0.02858 3.29183 R26 3.26145 0.00867 0.02373 0.00526 0.02899 3.29044 R27 2.75370 0.02631 0.05035 0.01559 0.06594 2.81964 R28 2.45482 0.04299 0.04640 0.02009 0.06648 2.52130 R29 2.30624 -0.01112 -0.01647 -0.00767 -0.02414 2.28210 R30 2.33625 -0.00696 -0.00726 -0.01256 -0.01982 2.31643 R31 1.78442 0.02916 0.03431 0.01076 0.04507 1.82949 A1 1.92238 0.00032 0.00469 -0.00331 0.00136 1.92374 A2 1.92634 0.00037 0.00256 0.00066 0.00321 1.92955 A3 1.95973 -0.00037 -0.00304 -0.00213 -0.00517 1.95456 A4 1.88438 0.00002 0.00239 0.00138 0.00374 1.88812 A5 1.88147 0.00009 0.00036 0.00162 0.00198 1.88345 A6 1.88729 -0.00043 -0.00695 0.00203 -0.00493 1.88236 A7 2.12959 -0.00246 -0.01175 -0.00661 -0.01836 2.11122 A8 2.12751 -0.00192 -0.00933 0.00194 -0.00739 2.12011 A9 2.02608 0.00438 0.02108 0.00469 0.02577 2.05185 A10 2.12895 -0.00072 -0.00076 -0.00592 -0.00739 2.12156 A11 2.05580 0.00312 0.01437 0.00754 0.02202 2.07781 A12 2.09806 -0.00241 -0.01410 -0.00058 -0.01456 2.08350 A13 2.09842 0.00009 -0.00101 0.00273 0.00111 2.09953 A14 2.09642 0.00257 0.01426 0.00290 0.01741 2.11383 A15 2.08834 -0.00266 -0.01312 -0.00565 -0.01852 2.06982 A16 2.00944 -0.00172 -0.01253 -0.00639 -0.01919 1.99025 A17 1.90368 -0.00086 0.00026 -0.00093 -0.00106 1.90261 A18 1.86625 0.00379 0.02399 0.00137 0.02433 1.89058 A19 1.93887 0.00114 0.00251 -0.00426 -0.00169 1.93719 A20 1.93376 -0.00385 -0.04393 0.00408 -0.03963 1.89413 A21 1.79874 0.00199 0.03641 0.00790 0.04394 1.84268 A22 1.93711 -0.00929 -0.04815 0.01054 -0.03759 1.89951 A23 1.89289 0.00201 0.01152 -0.00767 0.00386 1.89675 A24 1.88450 0.00265 0.01368 -0.00472 0.00891 1.89342 A25 1.92728 0.00356 0.01946 -0.00934 0.01000 1.93729 A26 1.95189 0.00299 0.00956 0.00164 0.01112 1.96301 A27 1.86764 -0.00166 -0.00428 0.00926 0.00472 1.87236 A28 2.05314 0.00186 0.00851 0.00515 0.01268 2.06583 A29 2.08751 0.00100 0.00566 -0.00796 -0.00248 2.08503 A30 2.14121 -0.00289 -0.01520 0.00176 -0.01354 2.12766 A31 2.07750 -0.00079 0.00374 -0.00020 0.00248 2.07998 A32 2.06478 0.00248 0.01008 -0.01637 -0.00647 2.05831 A33 2.14058 -0.00171 -0.01409 0.01722 0.00297 2.14356 A34 2.10583 -0.00062 -0.00299 0.00056 -0.00300 2.10282 A35 2.10497 -0.00117 -0.00333 -0.00447 -0.00758 2.09739 A36 2.07216 0.00179 0.00611 0.00442 0.01076 2.08292 A37 2.09847 0.00033 0.00211 -0.00363 -0.00226 2.09621 A38 2.05946 0.00229 0.00328 0.01354 0.01689 2.07634 A39 2.12505 -0.00263 -0.00556 -0.01036 -0.01581 2.10924 A40 2.07371 0.00818 0.03100 0.00417 0.03503 2.10874 A41 2.06607 -0.00589 -0.02620 0.00124 -0.02506 2.04101 A42 2.14302 -0.00231 -0.00526 -0.00503 -0.01040 2.13261 A43 1.97392 -0.01403 -0.05552 0.00723 -0.04829 1.92563 A44 2.16647 0.00411 0.03045 0.00355 0.03400 2.20047 A45 2.14279 0.00992 0.02508 -0.01080 0.01428 2.15707 A46 2.16949 -0.01399 -0.04684 -0.01483 -0.06239 2.10710 A47 2.01630 0.01102 0.03931 -0.00281 0.03579 2.05209 A48 2.09740 0.00297 0.00773 0.01757 0.02459 2.12198 A49 1.97744 -0.01745 -0.11869 0.00417 -0.11452 1.86292 A50 2.12109 -0.01241 -0.06143 -0.00381 -0.06524 2.05584 D1 -3.02341 -0.00110 -0.12928 0.00523 -0.12423 3.13555 D2 -0.83053 -0.00160 -0.13530 -0.00612 -0.14160 -0.97213 D3 1.10335 0.00214 -0.08221 0.00322 -0.07860 1.02476 D4 1.18067 -0.00156 -0.13675 0.00519 -0.13175 1.04892 D5 -2.90964 -0.00205 -0.14277 -0.00616 -0.14912 -3.05876 D6 -0.97575 0.00169 -0.08967 0.00319 -0.08612 -1.06187 D7 -0.92644 -0.00102 -0.12761 0.00359 -0.12421 -1.05066 D8 1.26644 -0.00152 -0.13364 -0.00776 -0.14159 1.12485 D9 -3.08286 0.00222 -0.08054 0.00158 -0.07858 3.12174 D10 3.12138 -0.00015 -0.01102 0.00831 -0.00275 3.11862 D11 0.00890 0.00033 0.01672 -0.00591 0.01086 0.01976 D12 -0.01566 -0.00019 -0.01241 0.00531 -0.00714 -0.02280 D13 -3.12814 0.00030 0.01533 -0.00890 0.00648 -3.12166 D14 -0.02277 0.00108 0.04666 -0.01929 0.02707 0.00430 D15 3.11646 0.00132 0.06382 -0.03237 0.03153 -3.13519 D16 3.08938 0.00046 0.00876 0.02125 0.02949 3.11887 D17 -0.05457 0.00070 0.02592 0.00818 0.03395 -0.02062 D18 0.07130 -0.00156 -0.07277 0.01977 -0.05295 0.01835 D19 -3.12415 -0.00231 -0.09888 -0.00153 -0.10074 3.05830 D20 -3.04015 -0.00102 -0.03398 -0.02187 -0.05598 -3.09614 D21 0.04759 -0.00177 -0.06008 -0.04316 -0.10377 -0.05618 D22 -0.05561 0.00052 0.02573 0.00417 0.02972 -0.02588 D23 3.11231 0.00155 0.07993 -0.02292 0.05728 -3.11360 D24 3.08833 0.00027 0.00841 0.01718 0.02533 3.11366 D25 -0.02694 0.00131 0.06261 -0.00991 0.05288 0.02594 D26 -1.85893 -0.00029 0.02473 0.02020 0.04473 -1.81420 D27 1.25219 -0.00084 -0.00439 0.03520 0.03019 1.28238 D28 2.24967 0.00130 0.03224 0.03009 0.06239 2.31206 D29 -0.92239 0.00074 0.00312 0.04509 0.04784 -0.87455 D30 0.26130 0.00047 0.01201 0.02053 0.03332 0.29462 D31 -2.91076 -0.00009 -0.01710 0.03553 0.01877 -2.89198 D32 -3.11383 -0.00016 -0.00373 -0.00241 -0.00617 -3.12000 D33 0.02930 -0.00019 -0.00852 0.00676 -0.00179 0.02751 D34 -0.99376 -0.00024 -0.00208 -0.01241 -0.01450 -1.00826 D35 2.14937 -0.00027 -0.00687 -0.00324 -0.01012 2.13925 D36 1.02424 0.00024 0.00584 -0.00799 -0.00212 1.02212 D37 -2.11582 0.00021 0.00104 0.00117 0.00226 -2.11356 D38 -3.12809 -0.00032 -0.00419 -0.01096 -0.01522 3.13987 D39 1.05532 0.00089 -0.00029 -0.00206 -0.00213 1.05319 D40 -1.02237 -0.00133 -0.01368 -0.00856 -0.02237 -1.04474 D41 -0.04216 0.00066 0.02855 -0.00559 0.02293 -0.01923 D42 3.12303 0.00070 0.04168 -0.03120 0.01071 3.13374 D43 -3.12812 0.00130 0.05506 0.01673 0.07155 -3.05657 D44 0.03707 0.00135 0.06820 -0.00888 0.05933 0.09640 D45 1.05198 0.00131 0.06744 -0.00277 0.06438 1.11636 D46 -2.08874 0.00175 0.04364 0.08727 0.13058 -1.95816 D47 -2.14629 0.00068 0.04047 -0.02510 0.01570 -2.13060 D48 0.99617 0.00111 0.01667 0.06494 0.08190 1.07807 D49 0.08354 -0.00137 -0.06844 0.00962 -0.05878 0.02476 D50 -3.03625 -0.00091 -0.05729 0.03264 -0.02426 -3.06051 D51 -3.08558 -0.00238 -0.12535 0.03740 -0.08790 3.10971 D52 0.07782 -0.00193 -0.11420 0.06043 -0.05338 0.02444 D53 -1.86829 -0.00059 -0.05199 0.07716 0.02516 -1.84312 D54 1.30064 0.00047 0.00447 0.04933 0.05381 1.35445 D55 -0.03431 0.00073 0.04114 -0.00906 0.03222 -0.00210 D56 3.08463 0.00033 0.02964 -0.03266 -0.00254 3.08209 D57 3.08412 0.00065 0.02818 0.01597 0.04410 3.12822 D58 -0.08012 0.00025 0.01668 -0.00764 0.00933 -0.07078 D59 3.05657 0.00175 0.02219 0.11259 0.13516 -3.09145 D60 -0.08593 0.00130 0.04731 0.01859 0.06627 -0.01965 D61 -0.05468 0.00207 0.05094 0.09761 0.14818 0.09350 D62 3.08601 0.00162 0.07605 0.00361 0.07929 -3.11788 D63 -3.13492 0.00003 -0.00141 0.00463 0.00321 -3.13171 D64 0.00517 0.00005 0.00334 -0.00438 -0.00102 0.00414 Item Value Threshold Converged? Maximum Force 0.042994 0.002500 NO RMS Force 0.007874 0.001667 NO Maximum Displacement 0.659619 0.010000 NO RMS Displacement 0.202297 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.477607 0.000000 3 C 3.960026 4.461697 0.000000 4 C 4.817855 5.830629 1.389738 0.000000 5 C 1.539420 2.486113 3.315121 4.437706 0.000000 6 C 6.507657 8.587948 4.538745 3.317430 6.827584 7 C 3.474515 3.794763 1.399352 2.434147 3.067354 8 C 5.222026 6.555557 2.414924 1.394654 5.198822 9 C 4.029211 4.834095 2.409590 2.795388 4.101490 10 C 4.879136 6.130916 2.783844 2.419552 5.060055 11 C 2.561330 1.343306 3.234691 4.567845 1.514003 12 C 7.996004 10.043825 5.850788 4.528988 8.286438 13 C 3.343705 2.418064 2.504461 3.794000 2.631618 14 O 8.436725 10.826171 6.813239 5.547942 8.899913 15 O 8.836232 10.576588 6.235087 4.871150 8.976125 16 O 4.448553 2.747027 3.355353 4.560451 3.748932 17 O 6.359822 7.893627 3.634684 2.357516 6.415611 18 Cl 4.459252 4.985284 4.021922 4.537266 4.803530 19 Cl 6.126771 7.540852 4.523054 4.013755 6.570616 20 H 1.095537 4.384067 4.479134 5.138683 2.176217 21 H 1.095433 3.380983 4.853692 5.787138 2.180355 22 H 1.094524 3.943828 3.537402 4.237800 2.197615 23 H 4.393847 1.078135 4.886934 6.260526 3.478125 24 H 3.651072 1.079616 5.255175 6.599445 2.709515 25 H 4.120242 4.166396 1.081910 2.135902 3.113303 26 H 5.500407 6.514295 2.157140 1.081201 5.014148 27 H 2.161305 3.272157 2.660371 3.657836 1.096299 28 H 2.152504 2.573350 4.246993 5.364499 1.096459 29 H 6.032676 8.337713 4.399721 3.244589 6.358155 30 H 6.338012 8.589354 4.886275 3.853398 6.873134 31 H 9.392526 11.723062 7.617487 6.307236 9.818753 6 7 8 9 10 6 C 0.000000 7 C 5.021095 0.000000 8 C 2.367335 2.825627 0.000000 9 C 4.447011 1.406424 2.439497 0.000000 10 C 3.168523 2.440219 1.410932 1.404484 0.000000 11 C 7.257474 2.600529 5.276079 3.705443 4.921562 12 C 1.512483 6.427218 3.649725 5.836799 4.490679 13 C 6.505916 1.499826 4.322541 2.541112 3.825496 14 O 2.338798 7.344353 4.693487 6.722610 5.416920 15 O 2.428415 6.880784 4.058323 6.323282 4.964526 16 O 7.258095 2.335433 4.977047 3.046037 4.345280 17 O 1.408088 4.180947 1.356581 3.697433 2.430162 18 Cl 5.745171 2.734058 4.037097 1.741961 2.721171 19 Cl 3.377564 4.047957 2.720686 2.740907 1.741226 20 H 6.507098 4.257425 5.559812 4.774552 5.401423 21 H 7.415056 4.151202 6.107181 4.598514 5.579689 22 H 5.661843 2.899869 4.399748 3.141567 3.914358 23 H 9.076224 4.100702 6.919316 5.042660 6.393595 24 H 9.300642 4.707756 7.382038 5.757381 7.017110 25 H 5.375825 2.148030 3.388074 3.391509 3.865331 26 H 3.429689 3.416544 2.134789 3.876467 3.393586 27 H 6.152993 2.880176 4.588034 4.005943 4.734615 28 H 7.773152 4.112673 6.219816 5.191098 6.148207 29 H 1.100287 5.024749 2.684040 4.685457 3.605859 30 H 1.096848 5.077115 2.701273 4.264566 3.000452 31 H 3.173935 8.192396 5.469362 7.565705 6.225735 11 12 13 14 15 11 C 0.000000 12 C 8.716637 0.000000 13 C 1.492090 7.924130 0.000000 14 O 9.486522 1.334216 8.817924 0.000000 15 O 9.276977 1.207635 8.372932 2.240846 0.000000 16 O 2.375842 8.615201 1.225804 9.590354 8.950769 17 O 6.602706 2.375998 5.676159 3.547262 2.702030 18 Cl 4.164135 7.087275 3.086295 7.864794 7.603721 19 Cl 6.405649 4.384184 5.275898 5.169503 4.832077 20 H 3.498060 7.939416 4.319892 8.238272 8.855964 21 H 2.829273 8.912738 3.725888 9.324173 9.767511 22 H 2.851406 7.165939 3.120049 7.629513 8.009861 23 H 2.111188 10.508277 2.605901 11.366565 10.961149 24 H 2.117643 10.764856 3.426103 11.475800 11.352378 25 H 3.070564 6.621554 2.693099 7.567602 6.961951 26 H 5.285020 4.402346 4.659861 5.415931 4.638358 27 H 2.164098 7.555020 2.878034 8.197105 8.204743 28 H 2.132910 9.206247 3.504364 9.772329 9.906239 29 H 6.994506 2.136352 6.452953 2.584953 3.125710 30 H 7.278013 2.131347 6.516819 2.586473 3.113792 31 H 10.384340 1.860475 9.678567 0.968125 2.282522 16 17 18 19 20 16 O 0.000000 17 O 6.298095 0.000000 18 Cl 3.182202 5.150525 0.000000 19 Cl 5.607455 3.014036 3.152889 0.000000 20 H 5.472893 6.553247 5.341945 6.609101 0.000000 21 H 4.655524 7.273591 4.633612 6.681080 1.774567 22 H 4.199377 5.527040 3.575644 5.062575 1.770826 23 H 2.418012 8.269485 4.996803 7.718133 5.365775 24 H 3.826398 8.696584 5.899405 8.434870 4.394518 25 H 3.531412 4.491671 4.880844 5.603569 4.584949 26 H 5.429382 2.559855 5.618277 4.853437 5.671822 27 H 4.053462 5.723292 5.072768 6.351267 2.471211 28 H 4.500031 7.400527 5.821320 7.661810 2.479737 29 H 7.346058 2.074536 6.071489 4.141748 5.877999 30 H 7.245982 2.089614 5.293098 2.791681 6.367602 31 H 10.413966 4.231339 8.704373 5.889113 9.189873 21 22 23 24 25 21 H 0.000000 22 H 1.770039 0.000000 23 H 4.235312 4.703537 0.000000 24 H 3.408683 4.358978 1.845296 0.000000 25 H 5.010907 3.979477 4.642385 4.857515 0.000000 26 H 6.529073 5.039349 6.987525 7.207449 2.473934 27 H 3.073932 2.552688 4.184047 3.572525 2.336898 28 H 2.498437 3.080235 3.646507 2.349255 3.844479 29 H 6.996361 5.305683 8.938077 8.951073 5.106337 30 H 7.141857 5.399921 9.062208 9.304569 5.821571 31 H 10.287568 8.588167 12.243189 12.386615 8.348089 26 27 28 29 30 26 H 0.000000 27 H 4.082861 0.000000 28 H 5.819103 1.746340 0.000000 29 H 3.208694 5.618213 7.219477 0.000000 30 H 4.208331 6.347417 7.853030 1.769353 0.000000 31 H 6.093506 9.086958 10.686216 3.471352 3.466309 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869496 -1.574046 2.213908 2 6 0 -5.239535 -0.870043 -0.231709 3 6 0 -0.896576 -1.200560 -1.199287 4 6 0 0.489922 -1.290988 -1.227882 5 6 0 -3.353989 -2.081941 0.843827 6 6 0 3.323783 -0.729595 0.402888 7 6 0 -1.546998 -0.095615 -0.638722 8 6 0 1.272745 -0.271402 -0.686871 9 6 0 -0.761784 0.947922 -0.116708 10 6 0 0.640054 0.864932 -0.139901 11 6 0 -3.914405 -0.998145 -0.052568 12 6 0 4.799257 -0.813858 0.081205 13 6 0 -3.040754 0.004930 -0.728518 14 8 0 5.491851 -1.157737 1.168493 15 8 0 5.306097 -0.599783 -0.993815 16 8 0 -3.508437 0.892812 -1.432459 17 8 0 2.621263 -0.393336 -0.770188 18 17 0 -1.522396 2.350929 0.581479 19 17 0 1.622276 2.188009 0.422748 20 1 0 -2.483617 -2.407051 2.811738 21 1 0 -3.694349 -1.110473 2.765897 22 1 0 -2.071455 -0.831290 2.116812 23 1 0 -5.642099 -0.086080 -0.852772 24 1 0 -5.939640 -1.544332 0.238140 25 1 0 -1.483995 -1.992994 -1.643716 26 1 0 0.985121 -2.145378 -1.668100 27 1 0 -2.533071 -2.614735 0.349766 28 1 0 -4.134403 -2.833714 1.011195 29 1 0 2.992659 -1.702641 0.795534 30 1 0 3.183636 0.008832 1.201737 31 1 0 6.423713 -1.187299 0.907676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5839123 0.1588160 0.1425023 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1666.5531281024 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85212468 A.U. after 15 cycles Convg = 0.5127D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016411373 RMS 0.002406950 Step number 4 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.01058 0.01504 0.01741 0.01784 Eigenvalues --- 0.01803 0.01818 0.01893 0.01921 0.01977 Eigenvalues --- 0.01995 0.02005 0.02039 0.02095 0.02105 Eigenvalues --- 0.02201 0.02243 0.02409 0.02702 0.02703 Eigenvalues --- 0.03388 0.03975 0.03977 0.05361 0.05419 Eigenvalues --- 0.05530 0.07019 0.08092 0.09708 0.11515 Eigenvalues --- 0.13078 0.14017 0.15845 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16554 Eigenvalues --- 0.21542 0.22131 0.22431 0.22647 0.24507 Eigenvalues --- 0.24878 0.24949 0.24972 0.24985 0.24988 Eigenvalues --- 0.24990 0.24997 0.24999 0.25245 0.25522 Eigenvalues --- 0.26631 0.28063 0.34123 0.34285 0.34433 Eigenvalues --- 0.34512 0.34599 0.34799 0.34933 0.34963 Eigenvalues --- 0.35211 0.35456 0.38476 0.39237 0.39814 Eigenvalues --- 0.41907 0.42443 0.43577 0.43867 0.44084 Eigenvalues --- 0.44503 0.44840 0.45896 0.49001 0.50697 Eigenvalues --- 0.54288 0.55264 0.69027 0.76848 0.86670 Eigenvalues --- 0.93334 0.991051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.34467 -0.34467 Cosine: 0.960 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.13373264 RMS(Int)= 0.00444006 Iteration 2 RMS(Cart)= 0.00760773 RMS(Int)= 0.00023398 Iteration 3 RMS(Cart)= 0.00002667 RMS(Int)= 0.00023368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90908 0.00037 -0.00376 0.00244 -0.00132 2.90776 R2 2.07026 0.00012 0.00055 -0.00004 0.00051 2.07078 R3 2.07007 -0.00004 0.00079 -0.00074 0.00005 2.07012 R4 2.06835 0.00039 0.00089 0.00075 0.00164 2.06999 R5 2.53848 -0.00032 -0.00279 0.00040 -0.00238 2.53610 R6 2.03738 0.00503 0.01442 0.00166 0.01608 2.05346 R7 2.04018 0.00490 0.01519 0.00128 0.01647 2.05665 R8 2.62622 0.00052 -0.00261 0.00358 0.00089 2.62711 R9 2.64439 -0.00019 -0.00452 0.00182 -0.00274 2.64165 R10 2.04451 0.00291 0.01104 -0.00013 0.01091 2.05542 R11 2.63551 0.00042 -0.00292 0.00261 -0.00035 2.63516 R12 2.04317 0.00259 0.01022 -0.00065 0.00957 2.05274 R13 2.86105 0.00144 0.00727 -0.00074 0.00653 2.86758 R14 2.07171 0.00000 0.00098 -0.00165 -0.00068 2.07103 R15 2.07201 -0.00004 -0.00015 -0.00028 -0.00043 2.07157 R16 2.85818 0.00326 0.01633 0.00082 0.01715 2.87533 R17 2.66090 0.00504 0.01653 0.00444 0.02097 2.68187 R18 2.07924 0.00008 -0.00033 -0.00104 -0.00138 2.07787 R19 2.07274 0.00055 -0.00135 0.00110 -0.00025 2.07249 R20 2.65776 -0.00083 -0.00571 0.00043 -0.00523 2.65253 R21 2.83426 0.00881 0.02034 0.01252 0.03285 2.86712 R22 2.66627 -0.00322 -0.00084 -0.00981 -0.01061 2.65566 R23 2.56357 0.00852 0.01851 0.00674 0.02526 2.58882 R24 2.65409 0.00007 -0.00374 0.00224 -0.00141 2.65268 R25 3.29183 0.00186 0.00985 0.00144 0.01129 3.30312 R26 3.29044 0.00144 0.00999 -0.00039 0.00960 3.30004 R27 2.81964 0.00734 0.02273 0.00761 0.03034 2.84998 R28 2.52130 0.01641 0.02291 0.01401 0.03692 2.55823 R29 2.28210 -0.00105 -0.00832 0.00026 -0.00806 2.27404 R30 2.31643 -0.00458 -0.00683 -0.00607 -0.01290 2.30354 R31 1.82949 0.00712 0.01554 0.00343 0.01897 1.84846 A1 1.92374 0.00049 0.00047 0.00360 0.00406 1.92780 A2 1.92955 0.00035 0.00111 0.00287 0.00396 1.93351 A3 1.95456 -0.00031 -0.00178 -0.00282 -0.00460 1.94996 A4 1.88812 -0.00025 0.00129 -0.00071 0.00055 1.88867 A5 1.88345 -0.00015 0.00068 -0.00203 -0.00134 1.88211 A6 1.88236 -0.00016 -0.00170 -0.00106 -0.00275 1.87960 A7 2.11122 -0.00076 -0.00633 -0.00276 -0.00909 2.10213 A8 2.12011 -0.00002 -0.00255 0.00340 0.00086 2.12097 A9 2.05185 0.00078 0.00888 -0.00065 0.00823 2.06008 A10 2.12156 -0.00104 -0.00255 -0.00465 -0.00733 2.11423 A11 2.07781 0.00123 0.00759 0.00397 0.01162 2.08944 A12 2.08350 -0.00019 -0.00502 0.00075 -0.00421 2.07929 A13 2.09953 -0.00020 0.00038 -0.00091 -0.00068 2.09885 A14 2.11383 0.00076 0.00600 0.00191 0.00796 2.12179 A15 2.06982 -0.00055 -0.00638 -0.00102 -0.00735 2.06247 A16 1.99025 -0.00131 -0.00661 -0.00693 -0.01366 1.97659 A17 1.90261 0.00001 -0.00037 -0.00225 -0.00287 1.89974 A18 1.89058 0.00126 0.00839 0.00756 0.01568 1.90627 A19 1.93719 0.00034 -0.00058 -0.00483 -0.00552 1.93167 A20 1.89413 -0.00041 -0.01366 0.00573 -0.00780 1.88632 A21 1.84268 0.00025 0.01515 0.00179 0.01679 1.85947 A22 1.89951 -0.00154 -0.01296 0.00115 -0.01184 1.88767 A23 1.89675 0.00039 0.00133 0.00215 0.00345 1.90020 A24 1.89342 0.00076 0.00307 0.00129 0.00429 1.89771 A25 1.93729 0.00073 0.00345 0.00066 0.00408 1.94136 A26 1.96301 -0.00031 0.00383 -0.01200 -0.00820 1.95481 A27 1.87236 0.00003 0.00163 0.00719 0.00876 1.88112 A28 2.06583 0.00049 0.00437 0.00230 0.00653 2.07236 A29 2.08503 -0.00099 -0.00085 -0.00713 -0.00810 2.07693 A30 2.12766 0.00050 -0.00467 0.00550 0.00072 2.12838 A31 2.07998 0.00086 0.00086 0.00516 0.00596 2.08595 A32 2.05831 0.00370 -0.00223 0.01626 0.01399 2.07230 A33 2.14356 -0.00456 0.00103 -0.02090 -0.01991 2.12365 A34 2.10282 0.00015 -0.00104 0.00064 -0.00044 2.10239 A35 2.09739 -0.00161 -0.00261 -0.00758 -0.01040 2.08698 A36 2.08292 0.00146 0.00371 0.00659 0.01008 2.09300 A37 2.09621 -0.00024 -0.00078 -0.00248 -0.00368 2.09252 A38 2.07634 -0.00183 0.00582 -0.00948 -0.00425 2.07209 A39 2.10924 0.00212 -0.00545 0.01538 0.00934 2.11858 A40 2.10874 0.00322 0.01207 0.00903 0.02106 2.12980 A41 2.04101 -0.00113 -0.00864 -0.00019 -0.00885 2.03216 A42 2.13261 -0.00210 -0.00359 -0.00914 -0.01275 2.11986 A43 1.92563 -0.00325 -0.01664 -0.00197 -0.01867 1.90697 A44 2.20047 0.00042 0.01172 -0.00018 0.01149 2.21196 A45 2.15707 0.00282 0.00492 0.00225 0.00713 2.16420 A46 2.10710 -0.00349 -0.02150 -0.00290 -0.02580 2.08130 A47 2.05209 0.00314 0.01234 0.00670 0.01763 2.06972 A48 2.12198 0.00045 0.00847 0.00289 0.00997 2.13195 A49 1.86292 -0.00034 -0.03947 0.02498 -0.01449 1.84843 A50 2.05584 -0.00521 -0.02249 -0.01668 -0.03917 2.01668 D1 3.13555 0.00007 -0.04282 0.02539 -0.01751 3.11804 D2 -0.97213 -0.00043 -0.04880 0.01225 -0.03659 -1.00872 D3 1.02476 0.00054 -0.02709 0.01718 -0.00977 1.01499 D4 1.04892 -0.00016 -0.04541 0.02215 -0.02336 1.02556 D5 -3.05876 -0.00065 -0.05140 0.00901 -0.04244 -3.10119 D6 -1.06187 0.00032 -0.02968 0.01394 -0.01562 -1.07749 D7 -1.05066 0.00001 -0.04281 0.02341 -0.01949 -1.07014 D8 1.12485 -0.00049 -0.04880 0.01027 -0.03857 1.08629 D9 3.12174 0.00048 -0.02708 0.01521 -0.01175 3.10999 D10 3.11862 -0.00041 -0.00095 -0.01852 -0.01952 3.09910 D11 0.01976 -0.00014 0.00374 -0.01058 -0.00677 0.01298 D12 -0.02280 -0.00039 -0.00246 -0.01736 -0.01988 -0.04268 D13 -3.12166 -0.00012 0.00223 -0.00942 -0.00713 -3.12879 D14 0.00430 0.00016 0.00933 -0.00661 0.00264 0.00694 D15 -3.13519 0.00038 0.01087 0.00279 0.01370 -3.12149 D16 3.11887 0.00002 0.01016 -0.00358 0.00652 3.12538 D17 -0.02062 0.00024 0.01170 0.00582 0.01758 -0.00305 D18 0.01835 -0.00032 -0.01825 0.00338 -0.01488 0.00347 D19 3.05830 -0.00029 -0.03472 0.01110 -0.02371 3.03459 D20 -3.09614 -0.00020 -0.01930 0.00029 -0.01897 -3.11511 D21 -0.05618 -0.00017 -0.03577 0.00802 -0.02780 -0.08398 D22 -0.02588 0.00015 0.01024 0.00588 0.01617 -0.00971 D23 -3.11360 0.00036 0.01974 -0.00397 0.01581 -3.09778 D24 3.11366 -0.00005 0.00873 -0.00328 0.00550 3.11916 D25 0.02594 0.00015 0.01823 -0.01313 0.00514 0.03109 D26 -1.81420 -0.00021 0.01542 0.00137 0.01676 -1.79744 D27 1.28238 -0.00045 0.01041 -0.00674 0.00353 1.28592 D28 2.31206 0.00050 0.02150 0.01342 0.03489 2.34695 D29 -0.87455 0.00026 0.01649 0.00531 0.02167 -0.85288 D30 0.29462 0.00025 0.01148 0.01059 0.02228 0.31690 D31 -2.89198 0.00000 0.00647 0.00248 0.00905 -2.88293 D32 -3.12000 -0.00025 -0.00213 -0.00007 -0.00221 -3.12221 D33 0.02751 -0.00057 -0.00062 -0.01920 -0.01984 0.00767 D34 -1.00826 -0.00006 -0.00500 0.00271 -0.00229 -1.01055 D35 2.13925 -0.00037 -0.00349 -0.01642 -0.01992 2.11933 D36 1.02212 0.00060 -0.00073 0.01310 0.01239 1.03451 D37 -2.11356 0.00029 0.00078 -0.00603 -0.00524 -2.11880 D38 3.13987 -0.00017 -0.00525 -0.00852 -0.01381 3.12606 D39 1.05319 -0.00012 -0.00074 -0.01230 -0.01302 1.04017 D40 -1.04474 -0.00046 -0.00771 -0.01376 -0.02145 -1.06619 D41 -0.01923 0.00013 0.00790 0.00022 0.00819 -0.01104 D42 3.13374 0.00064 0.00369 0.03655 0.04019 -3.10925 D43 -3.05657 0.00019 0.02466 -0.00693 0.01782 -3.03875 D44 0.09640 0.00070 0.02045 0.02940 0.04982 0.14622 D45 1.11636 0.00165 0.02219 0.09154 0.11368 1.23004 D46 -1.95816 -0.00006 0.04501 -0.01990 0.02496 -1.93320 D47 -2.13060 0.00168 0.00541 0.09932 0.10488 -2.02572 D48 1.07807 -0.00003 0.02823 -0.01212 0.01616 1.09423 D49 0.02476 -0.00033 -0.02026 -0.00231 -0.02260 0.00215 D50 -3.06051 -0.00129 -0.00836 -0.07155 -0.07961 -3.14011 D51 3.10971 -0.00026 -0.03030 0.00931 -0.02111 3.08860 D52 0.02444 -0.00122 -0.01840 -0.05993 -0.07811 -0.05367 D53 -1.84312 -0.00022 0.00867 0.00245 0.01111 -1.83201 D54 1.35445 -0.00020 0.01855 -0.00870 0.00986 1.36431 D55 -0.00210 0.00018 0.01110 -0.00073 0.01039 0.00829 D56 3.08209 0.00103 -0.00088 0.06901 0.06849 -3.13261 D57 3.12822 -0.00035 0.01520 -0.03685 -0.02186 3.10636 D58 -0.07078 0.00050 0.00322 0.03288 0.03624 -0.03454 D59 -3.09145 0.00040 0.04659 0.00835 0.05513 -3.03632 D60 -0.01965 0.00227 0.02284 0.12444 0.14737 0.12772 D61 0.09350 0.00053 0.05107 0.01592 0.06691 0.16041 D62 -3.11788 0.00240 0.02733 0.13202 0.15915 -2.95874 D63 -3.13171 -0.00015 0.00110 -0.00970 -0.00858 -3.14029 D64 0.00414 0.00014 -0.00035 0.00885 0.00848 0.01262 Item Value Threshold Converged? Maximum Force 0.016411 0.002500 NO RMS Force 0.002407 0.001667 NO Maximum Displacement 0.556490 0.010000 NO RMS Displacement 0.136538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.473096 0.000000 3 C 4.122991 4.468627 0.000000 4 C 4.982106 5.836927 1.390207 0.000000 5 C 1.538719 2.502764 3.412346 4.514559 0.000000 6 C 6.555317 8.570271 4.530359 3.313352 6.775183 7 C 3.476374 3.803346 1.397902 2.428281 3.048788 8 C 5.273726 6.554912 2.414699 1.394469 5.187351 9 C 3.884888 4.832028 2.410639 2.791917 3.980462 10 C 4.786807 6.129554 2.787398 2.418757 4.962302 11 C 2.552202 1.342045 3.278194 4.603463 1.517456 12 C 8.062269 10.042145 5.859253 4.540841 8.261793 13 C 3.333289 2.424381 2.512468 3.801631 2.639298 14 O 8.470864 10.800231 6.809952 5.552752 8.826782 15 O 8.923502 10.600069 6.264260 4.900885 8.994461 16 O 4.375254 2.763155 3.359574 4.563743 3.750085 17 O 6.447856 7.910641 3.653657 2.378672 6.434039 18 Cl 4.075817 4.949507 4.021542 4.539381 4.549433 19 Cl 5.890733 7.537349 4.533443 4.016032 6.389013 20 H 1.095809 4.386271 4.666465 5.332590 2.178750 21 H 1.095458 3.363766 4.995829 5.940231 2.182619 22 H 1.095392 3.935891 3.718454 4.429107 2.194374 23 H 4.382427 1.086643 4.853891 6.231000 3.495265 24 H 3.666748 1.088331 5.283689 6.625780 2.739817 25 H 4.363474 4.166332 1.087684 2.148215 3.300789 26 H 5.749133 6.535405 2.166529 1.086263 5.158040 27 H 2.158304 3.290088 2.735546 3.698915 1.095941 28 H 2.163331 2.594017 4.312888 5.413518 1.096228 29 H 6.141957 8.309514 4.375152 3.223100 6.316537 30 H 6.292001 8.548146 4.862940 3.838145 6.747315 31 H 9.442539 11.711640 7.626422 6.322468 9.767520 6 7 8 9 10 6 C 0.000000 7 C 4.998176 0.000000 8 C 2.359599 2.815665 0.000000 9 C 4.417759 1.403656 2.431395 0.000000 10 C 3.136865 2.436864 1.405317 1.403737 0.000000 11 C 7.240698 2.610080 5.282396 3.675384 4.902415 12 C 1.521558 6.419326 3.655458 5.821213 4.473244 13 C 6.503149 1.517212 4.328330 2.554591 3.838700 14 O 2.346647 7.323550 4.696582 6.694556 5.391362 15 O 2.439995 6.894607 4.080717 6.330998 4.970215 16 O 7.256171 2.357479 4.983829 3.078710 4.372066 17 O 1.419182 4.184435 1.369945 3.694671 2.423549 18 Cl 5.715579 2.729003 4.040444 1.747935 2.733765 19 Cl 3.291464 4.054975 2.717201 2.751974 1.746305 20 H 6.538949 4.253828 5.608658 4.600011 5.272062 21 H 7.499895 4.159703 6.171931 4.485748 5.519082 22 H 5.758709 2.909090 4.480230 2.984420 3.830823 23 H 9.058017 4.104343 6.907731 5.069038 6.411477 24 H 9.286429 4.723504 7.390439 5.748391 7.011387 25 H 5.380054 2.148887 3.397936 3.395194 3.874949 26 H 3.430315 3.419673 2.134187 3.877850 3.392971 27 H 6.015577 2.807392 4.512782 3.819881 4.562962 28 H 7.690337 4.086224 6.188453 5.073302 6.041975 29 H 1.099559 4.990623 2.663695 4.646848 3.565652 30 H 1.096716 5.036791 2.684575 4.216785 2.952362 31 H 3.187628 8.184483 5.482185 7.550958 6.212878 11 12 13 14 15 11 C 0.000000 12 C 8.719197 0.000000 13 C 1.508144 7.934767 0.000000 14 O 9.460086 1.353756 8.816390 0.000000 15 O 9.309419 1.203369 8.402742 2.258903 0.000000 16 O 2.391037 8.626593 1.218979 9.593725 8.982541 17 O 6.629528 2.382208 5.694655 3.564775 2.710908 18 Cl 4.066141 7.072557 3.084785 7.828124 7.620559 19 Cl 6.362921 4.315732 5.302795 5.075861 4.811225 20 H 3.494848 7.997135 4.316460 8.247270 8.945741 21 H 2.809702 9.010183 3.703677 9.405414 9.871581 22 H 2.843429 7.271965 3.100737 7.718584 8.122123 23 H 2.111801 10.501376 2.597202 11.347163 10.971098 24 H 2.124344 10.768404 3.443683 11.447351 11.385037 25 H 3.134629 6.645049 2.691195 7.577054 7.007715 26 H 5.348200 4.415759 4.675936 5.426566 4.663978 27 H 2.162908 7.458316 2.866203 8.038338 8.169221 28 H 2.129978 9.152238 3.511071 9.660406 9.901335 29 H 6.972375 2.146288 6.442147 2.588953 3.131039 30 H 7.224522 2.142348 6.496663 2.596037 3.127098 31 H 10.374353 1.874918 9.689458 0.978161 2.295491 16 17 18 19 20 16 O 0.000000 17 O 6.311326 0.000000 18 Cl 3.230040 5.156301 0.000000 19 Cl 5.673283 2.987222 3.185575 0.000000 20 H 5.414586 6.645371 4.910545 6.292799 0.000000 21 H 4.547437 7.374396 4.268951 6.486110 1.775159 22 H 4.097997 5.641314 3.140900 4.823928 1.770884 23 H 2.423369 8.269783 5.043544 7.769145 5.363215 24 H 3.849921 8.725733 5.833475 8.408448 4.414726 25 H 3.522742 4.524473 4.877606 5.620955 4.879919 26 H 5.435085 2.577653 5.625401 4.851276 5.978495 27 H 4.062291 5.683399 4.781644 6.095706 2.484688 28 H 4.515749 7.398593 5.580362 7.470089 2.492829 29 H 7.333546 2.086467 6.027683 4.044368 5.986579 30 H 7.229894 2.093582 5.240133 2.664385 6.274305 31 H 10.430017 4.251025 8.684182 5.815686 9.219570 21 22 23 24 25 21 H 0.000000 22 H 1.768983 0.000000 23 H 4.208936 4.681961 0.000000 24 H 3.415656 4.372989 1.864650 0.000000 25 H 5.212472 4.221678 4.575432 4.890721 0.000000 26 H 6.757293 5.306865 6.955289 7.256993 2.498140 27 H 3.074485 2.531760 4.199231 3.610279 2.566587 28 H 2.520448 3.086402 3.674915 2.384908 3.994331 29 H 7.148068 5.481508 8.904465 8.928641 5.092464 30 H 7.150268 5.406268 9.038238 9.258433 5.808876 31 H 10.380122 8.687408 12.235283 12.374001 8.370594 26 27 28 29 30 26 H 0.000000 27 H 4.214237 0.000000 28 H 5.934722 1.756941 0.000000 29 H 3.193933 5.478699 7.138710 0.000000 30 H 4.201736 6.124152 7.697868 1.774343 0.000000 31 H 6.111621 8.957089 10.597512 3.480944 3.484248 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924194 -1.015960 2.391693 2 6 0 -5.221564 -0.989088 -0.212873 3 6 0 -0.870213 -1.336076 -1.168889 4 6 0 0.518150 -1.404811 -1.188873 5 6 0 -3.312676 -1.849588 1.158080 6 6 0 3.319283 -0.674742 0.423255 7 6 0 -1.530927 -0.202108 -0.687532 8 6 0 1.281335 -0.337289 -0.717185 9 6 0 -0.765288 0.879060 -0.223719 10 6 0 0.636894 0.813556 -0.232245 11 6 0 -3.902840 -1.017647 0.034580 12 6 0 4.811660 -0.750190 0.136451 13 6 0 -3.040388 -0.119983 -0.816817 14 8 0 5.474153 -1.020467 1.285671 15 8 0 5.347280 -0.609720 -0.931948 16 8 0 -3.516043 0.690267 -1.593449 17 8 0 2.646508 -0.416645 -0.799381 18 17 0 -1.568320 2.288223 0.427955 19 17 0 1.612831 2.138902 0.351352 20 1 0 -2.526493 -1.663168 3.181473 21 1 0 -3.794498 -0.483819 2.790975 22 1 0 -2.158817 -0.269825 2.152181 23 1 0 -5.620628 -0.353765 -0.998942 24 1 0 -5.921253 -1.594661 0.359999 25 1 0 -1.456789 -2.167624 -1.552961 26 1 0 1.038917 -2.274906 -1.578362 27 1 0 -2.430741 -2.399437 0.810310 28 1 0 -4.054490 -2.602051 1.450021 29 1 0 2.993105 -1.627957 0.863730 30 1 0 3.142477 0.114393 1.164059 31 1 0 6.421961 -1.056579 1.046600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6021919 0.1570733 0.1443690 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1668.4430385546 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85379862 A.U. after 14 cycles Convg = 0.6168D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002935299 RMS 0.000939595 Step number 5 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.32D-01 RLast= 3.63D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.01039 0.01494 0.01588 0.01771 Eigenvalues --- 0.01797 0.01824 0.01894 0.01910 0.01976 Eigenvalues --- 0.01980 0.02001 0.02039 0.02069 0.02092 Eigenvalues --- 0.02240 0.02407 0.02684 0.02702 0.02847 Eigenvalues --- 0.03744 0.03977 0.04105 0.05381 0.05441 Eigenvalues --- 0.05488 0.07136 0.08082 0.09585 0.11455 Eigenvalues --- 0.13023 0.13970 0.15883 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16637 Eigenvalues --- 0.21234 0.22080 0.22412 0.22564 0.24502 Eigenvalues --- 0.24861 0.24975 0.24978 0.24984 0.24989 Eigenvalues --- 0.24997 0.25000 0.25012 0.25252 0.26394 Eigenvalues --- 0.27766 0.28064 0.34121 0.34244 0.34413 Eigenvalues --- 0.34512 0.34598 0.34804 0.34904 0.35048 Eigenvalues --- 0.35205 0.35490 0.38419 0.39263 0.39874 Eigenvalues --- 0.41243 0.42303 0.43562 0.43866 0.44051 Eigenvalues --- 0.44532 0.44851 0.45903 0.49004 0.50617 Eigenvalues --- 0.54302 0.55267 0.68218 0.77187 0.85929 Eigenvalues --- 0.93267 0.989971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.78898 0.21102 Cosine: 0.950 > 0.500 Length: 1.053 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08537924 RMS(Int)= 0.00219758 Iteration 2 RMS(Cart)= 0.00395533 RMS(Int)= 0.00015685 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00015683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90776 0.00051 0.00028 0.00155 0.00183 2.90959 R2 2.07078 -0.00000 -0.00011 0.00025 0.00015 2.07092 R3 2.07012 -0.00012 -0.00001 -0.00028 -0.00029 2.06983 R4 2.06999 -0.00060 -0.00035 -0.00060 -0.00094 2.06905 R5 2.53610 -0.00014 0.00050 -0.00131 -0.00080 2.53529 R6 2.05346 -0.00092 -0.00339 0.00585 0.00246 2.05592 R7 2.05665 -0.00111 -0.00348 0.00560 0.00212 2.05877 R8 2.62711 0.00005 -0.00019 0.00052 0.00030 2.62741 R9 2.64165 0.00078 0.00058 0.00034 0.00090 2.64255 R10 2.05542 -0.00081 -0.00230 0.00352 0.00122 2.05665 R11 2.63516 -0.00011 0.00007 -0.00026 -0.00020 2.63497 R12 2.05274 -0.00080 -0.00202 0.00302 0.00100 2.05374 R13 2.86758 -0.00090 -0.00138 0.00092 -0.00045 2.86712 R14 2.07103 0.00037 0.00014 0.00073 0.00088 2.07190 R15 2.07157 -0.00008 0.00009 -0.00031 -0.00022 2.07135 R16 2.87533 -0.00159 -0.00362 0.00405 0.00043 2.87576 R17 2.68187 0.00105 -0.00442 0.00990 0.00548 2.68735 R18 2.07787 -0.00025 0.00029 -0.00091 -0.00062 2.07725 R19 2.07249 -0.00053 0.00005 -0.00079 -0.00074 2.07175 R20 2.65253 -0.00031 0.00110 -0.00293 -0.00181 2.65071 R21 2.86712 0.00096 -0.00693 0.01634 0.00941 2.87652 R22 2.65566 0.00277 0.00224 -0.00004 0.00222 2.65789 R23 2.58882 0.00131 -0.00533 0.01197 0.00664 2.59546 R24 2.65268 -0.00064 0.00030 -0.00176 -0.00143 2.65125 R25 3.30312 -0.00024 -0.00238 0.00433 0.00194 3.30506 R26 3.30004 -0.00081 -0.00203 0.00225 0.00023 3.30027 R27 2.84998 -0.00012 -0.00640 0.01282 0.00642 2.85640 R28 2.55823 0.00218 -0.00779 0.01757 0.00978 2.56801 R29 2.27404 0.00140 0.00170 -0.00188 -0.00017 2.27386 R30 2.30354 0.00001 0.00272 -0.00501 -0.00228 2.30125 R31 1.84846 -0.00208 -0.00400 0.00593 0.00192 1.85038 A1 1.92780 0.00003 -0.00086 0.00242 0.00156 1.92936 A2 1.93351 0.00002 -0.00084 0.00175 0.00091 1.93442 A3 1.94996 0.00015 0.00097 -0.00119 -0.00022 1.94973 A4 1.88867 -0.00005 -0.00012 -0.00031 -0.00042 1.88825 A5 1.88211 -0.00005 0.00028 -0.00072 -0.00044 1.88167 A6 1.87960 -0.00010 0.00058 -0.00209 -0.00151 1.87810 A7 2.10213 0.00025 0.00192 -0.00251 -0.00060 2.10154 A8 2.12097 0.00015 -0.00018 0.00097 0.00078 2.12175 A9 2.06008 -0.00040 -0.00174 0.00154 -0.00020 2.05989 A10 2.11423 0.00037 0.00155 -0.00203 -0.00049 2.11374 A11 2.08944 -0.00038 -0.00245 0.00347 0.00102 2.09045 A12 2.07929 0.00002 0.00089 -0.00138 -0.00049 2.07880 A13 2.09885 -0.00007 0.00014 -0.00060 -0.00045 2.09840 A14 2.12179 -0.00015 -0.00168 0.00265 0.00097 2.12276 A15 2.06247 0.00022 0.00155 -0.00208 -0.00052 2.06195 A16 1.97659 0.00037 0.00288 -0.00423 -0.00134 1.97525 A17 1.89974 0.00046 0.00061 0.00216 0.00279 1.90254 A18 1.90627 -0.00056 -0.00331 0.00408 0.00078 1.90705 A19 1.93167 -0.00053 0.00116 -0.00472 -0.00353 1.92814 A20 1.88632 0.00029 0.00165 -0.00213 -0.00050 1.88582 A21 1.85947 -0.00007 -0.00354 0.00555 0.00201 1.86148 A22 1.88767 0.00014 0.00250 -0.00596 -0.00345 1.88421 A23 1.90020 -0.00027 -0.00073 -0.00026 -0.00099 1.89921 A24 1.89771 -0.00016 -0.00091 0.00223 0.00133 1.89905 A25 1.94136 -0.00022 -0.00086 0.00055 -0.00032 1.94104 A26 1.95481 0.00034 0.00173 -0.00079 0.00094 1.95575 A27 1.88112 0.00015 -0.00185 0.00432 0.00247 1.88359 A28 2.07236 -0.00008 -0.00138 0.00194 0.00060 2.07296 A29 2.07693 -0.00059 0.00171 -0.00465 -0.00296 2.07397 A30 2.12838 0.00068 -0.00015 0.00288 0.00271 2.13109 A31 2.08595 -0.00044 -0.00126 0.00161 0.00038 2.08633 A32 2.07230 -0.00251 -0.00295 -0.00025 -0.00326 2.06905 A33 2.12365 0.00294 0.00420 -0.00197 0.00218 2.12583 A34 2.10239 0.00025 0.00009 0.00066 0.00073 2.10312 A35 2.08698 0.00102 0.00220 -0.00081 0.00123 2.08821 A36 2.09300 -0.00123 -0.00213 0.00107 -0.00121 2.09179 A37 2.09252 -0.00003 0.00078 -0.00159 -0.00081 2.09171 A38 2.07209 0.00290 0.00090 0.00568 0.00642 2.07850 A39 2.11858 -0.00287 -0.00197 -0.00408 -0.00620 2.11238 A40 2.12980 0.00055 -0.00444 0.01166 0.00718 2.13697 A41 2.03216 0.00054 0.00187 -0.00215 -0.00033 2.03183 A42 2.11986 -0.00106 0.00269 -0.00872 -0.00608 2.11378 A43 1.90697 -0.00006 0.00394 -0.00951 -0.00560 1.90137 A44 2.21196 -0.00027 -0.00242 0.00407 0.00162 2.21358 A45 2.16420 0.00033 -0.00150 0.00556 0.00403 2.16823 A46 2.08130 -0.00022 0.00544 -0.01155 -0.00717 2.07414 A47 2.06972 0.00019 -0.00372 0.00932 0.00453 2.07425 A48 2.13195 0.00010 -0.00210 0.00369 0.00053 2.13248 A49 1.84843 0.00115 0.00306 -0.00109 0.00197 1.85039 A50 2.01668 0.00286 0.00827 -0.00894 -0.00067 2.01600 D1 3.11804 0.00010 0.00369 0.00063 0.00434 3.12238 D2 -1.00872 0.00002 0.00772 -0.00680 0.00092 -1.00780 D3 1.01499 -0.00012 0.00206 0.00326 0.00531 1.02030 D4 1.02556 0.00013 0.00493 -0.00169 0.00325 1.02881 D5 -3.10119 0.00005 0.00895 -0.00912 -0.00017 -3.10136 D6 -1.07749 -0.00009 0.00330 0.00093 0.00422 -1.07327 D7 -1.07014 0.00015 0.00411 0.00057 0.00469 -1.06545 D8 1.08629 0.00007 0.00814 -0.00687 0.00127 1.08756 D9 3.10999 -0.00007 0.00248 0.00319 0.00566 3.11565 D10 3.09910 0.00031 0.00412 0.00347 0.00763 3.10673 D11 0.01298 -0.00018 0.00143 -0.01216 -0.01078 0.00221 D12 -0.04268 0.00046 0.00419 0.00786 0.01210 -0.03058 D13 -3.12879 -0.00003 0.00150 -0.00777 -0.00631 -3.13511 D14 0.00694 0.00010 -0.00056 0.00676 0.00618 0.01312 D15 -3.12149 -0.00003 -0.00289 0.00909 0.00618 -3.11531 D16 3.12538 0.00022 -0.00137 0.00921 0.00782 3.13320 D17 -0.00305 0.00009 -0.00371 0.01153 0.00782 0.00477 D18 0.00347 0.00002 0.00314 -0.00797 -0.00484 -0.00137 D19 3.03459 0.00016 0.00500 -0.00606 -0.00106 3.03353 D20 -3.11511 -0.00009 0.00400 -0.01046 -0.00648 -3.12159 D21 -0.08398 0.00005 0.00587 -0.00856 -0.00270 -0.08669 D22 -0.00971 -0.00021 -0.00341 -0.00060 -0.00399 -0.01371 D23 -3.09778 0.00000 -0.00334 0.01212 0.00880 -3.08899 D24 3.11916 -0.00009 -0.00116 -0.00281 -0.00398 3.11518 D25 0.03109 0.00013 -0.00109 0.00991 0.00881 0.03990 D26 -1.79744 0.00021 -0.00354 0.01443 0.01088 -1.78655 D27 1.28592 0.00078 -0.00075 0.03108 0.03035 1.31627 D28 2.34695 -0.00026 -0.00736 0.01820 0.01084 2.35779 D29 -0.85288 0.00031 -0.00457 0.03486 0.03031 -0.82257 D30 0.31690 -0.00006 -0.00470 0.01538 0.01066 0.32756 D31 -2.88293 0.00051 -0.00191 0.03203 0.03012 -2.85281 D32 -3.12221 -0.00008 0.00047 -0.01113 -0.01066 -3.13287 D33 0.00767 0.00045 0.00419 -0.00046 0.00372 0.01139 D34 -1.01055 -0.00041 0.00048 -0.01416 -0.01367 -1.02422 D35 2.11933 0.00011 0.00420 -0.00350 0.00071 2.12004 D36 1.03451 -0.00047 -0.00261 -0.00791 -0.01052 1.02399 D37 -2.11880 0.00005 0.00111 0.00276 0.00386 -2.11494 D38 3.12606 -0.00032 0.00291 -0.01317 -0.01025 3.11582 D39 1.04017 0.00005 0.00275 -0.00942 -0.00667 1.03349 D40 -1.06619 -0.00022 0.00453 -0.01479 -0.01027 -1.07646 D41 -0.01104 -0.00003 -0.00173 0.00311 0.00140 -0.00964 D42 -3.10925 -0.00097 -0.00848 -0.02149 -0.02992 -3.13917 D43 -3.03875 -0.00009 -0.00376 0.00165 -0.00213 -3.04088 D44 0.14622 -0.00103 -0.01051 -0.02295 -0.03345 0.11277 D45 1.23004 -0.00216 -0.02399 -0.02747 -0.05152 1.17852 D46 -1.93320 0.00115 -0.00527 0.04678 0.04155 -1.89164 D47 -2.02572 -0.00207 -0.02213 -0.02559 -0.04776 -2.07349 D48 1.09423 0.00124 -0.00341 0.04866 0.04530 1.13953 D49 0.00215 0.00020 0.00477 -0.00415 0.00062 0.00277 D50 -3.14011 0.00148 0.01680 0.02103 0.03792 -3.10219 D51 3.08860 -0.00019 0.00445 -0.01719 -0.01278 3.07582 D52 -0.05367 0.00109 0.01648 0.00799 0.02453 -0.02914 D53 -1.83201 0.00220 -0.00234 0.04909 0.04674 -1.78527 D54 1.36431 0.00253 -0.00208 0.06198 0.05990 1.42421 D55 0.00829 -0.00008 -0.00219 0.00287 0.00067 0.00896 D56 -3.13261 -0.00140 -0.01445 -0.02301 -0.03739 3.11319 D57 3.10636 0.00091 0.00461 0.02750 0.03211 3.13847 D58 -0.03454 -0.00040 -0.00765 0.00163 -0.00594 -0.04049 D59 -3.03632 0.00251 -0.01163 0.11172 0.09995 -2.93637 D60 0.12772 -0.00092 -0.03110 0.03465 0.00358 0.13130 D61 0.16041 0.00196 -0.01412 0.09549 0.08135 0.24176 D62 -2.95874 -0.00147 -0.03358 0.01842 -0.01502 -2.97376 D63 -3.14029 0.00023 0.00181 0.00475 0.00657 -3.13373 D64 0.01262 -0.00027 -0.00179 -0.00555 -0.00734 0.00528 Item Value Threshold Converged? Maximum Force 0.002935 0.002500 NO RMS Force 0.000940 0.001667 YES Maximum Displacement 0.352339 0.010000 NO RMS Displacement 0.086841 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.471760 0.000000 3 C 4.201758 4.410896 0.000000 4 C 5.087041 5.785212 1.390364 0.000000 5 C 1.539687 2.507118 3.397578 4.502399 0.000000 6 C 6.706938 8.566483 4.520098 3.294073 6.772506 7 C 3.546888 3.799901 1.398378 2.428495 3.046481 8 C 5.391251 6.537759 2.414432 1.394364 5.180103 9 C 3.974723 4.868629 2.410653 2.792140 3.984062 10 C 4.898229 6.150516 2.787908 2.419954 4.962095 11 C 2.551689 1.341620 3.251598 4.582327 1.517215 12 C 8.217211 10.028712 5.847918 4.523322 8.259828 13 C 3.345101 2.426733 2.515033 3.805056 2.637535 14 O 8.632602 10.797573 6.795788 5.530972 8.824887 15 O 9.071426 10.573962 6.258754 4.893809 8.993556 16 O 4.388340 2.766139 3.348664 4.557569 3.749306 17 O 6.582372 7.893075 3.655110 2.379295 6.433355 18 Cl 4.173767 5.054322 4.023420 4.541102 4.589217 19 Cl 6.028508 7.585195 4.533766 4.020184 6.409758 20 H 1.095886 4.389438 4.736778 5.429567 2.180794 21 H 1.095305 3.361681 5.075115 6.053981 2.184016 22 H 1.094892 3.928137 3.861874 4.612045 2.194694 23 H 4.383546 1.087945 4.790760 6.173101 3.499237 24 H 3.662830 1.089456 5.219932 6.566149 2.748664 25 H 4.414767 4.064759 1.088330 2.149512 3.274745 26 H 5.855119 6.461981 2.167694 1.086794 5.144637 27 H 2.161560 3.294056 2.691804 3.643585 1.096404 28 H 2.164667 2.602290 4.253375 5.351850 1.096111 29 H 6.311404 8.292170 4.351117 3.186838 6.317044 30 H 6.434815 8.576636 4.859005 3.822948 6.742250 31 H 9.605879 11.706548 7.616919 6.307074 9.768550 6 7 8 9 10 6 C 0.000000 7 C 5.008414 0.000000 8 C 2.364516 2.814914 0.000000 9 C 4.447234 1.402698 2.431186 0.000000 10 C 3.172502 2.435885 1.406493 1.402981 0.000000 11 C 7.245115 2.611795 5.277172 3.696137 4.914747 12 C 1.521787 6.425271 3.658414 5.843828 4.500163 13 C 6.518449 1.522190 4.332600 2.560084 3.843663 14 O 2.346278 7.334431 4.701259 6.728606 5.428690 15 O 2.441102 6.894936 4.082926 6.338418 4.981012 16 O 7.281635 2.364036 4.991466 3.105146 4.393178 17 O 1.422082 4.186677 1.373457 3.698445 2.429109 18 Cl 5.769938 2.730087 4.041290 1.748964 2.733116 19 Cl 3.383214 4.050607 2.723352 2.746723 1.746425 20 H 6.675629 4.305497 5.710142 4.660844 5.357723 21 H 7.700128 4.253072 6.322061 4.629904 5.684321 22 H 5.992204 3.018078 4.671257 3.108073 3.996386 23 H 9.055179 4.099133 6.888249 5.109234 6.434666 24 H 9.278588 4.721093 7.370738 5.789983 7.036183 25 H 5.360115 2.149542 3.398772 3.395437 3.876169 26 H 3.390236 3.420817 2.134200 3.878539 3.394429 27 H 5.928373 2.753890 4.436702 3.744936 4.479255 28 H 7.645658 4.066587 6.146009 5.072260 6.026225 29 H 1.099233 4.997849 2.664726 4.681043 3.606202 30 H 1.096324 5.058835 2.693630 4.264021 3.004940 31 H 3.189748 8.196467 5.489865 7.583084 6.247865 11 12 13 14 15 11 C 0.000000 12 C 8.719019 0.000000 13 C 1.511543 7.945462 0.000000 14 O 9.465298 1.358931 8.832665 0.000000 15 O 9.303398 1.203277 8.406878 2.265878 0.000000 16 O 2.393428 8.643724 1.217770 9.621927 8.986039 17 O 6.627345 2.381721 5.701469 3.567366 2.709707 18 Cl 4.125362 7.116464 3.089400 7.898133 7.632959 19 Cl 6.390061 4.392103 5.301268 5.183374 4.842889 20 H 3.495383 8.142025 4.322973 8.397142 9.087641 21 H 2.811141 9.214009 3.726955 9.624644 10.061385 22 H 2.840263 7.506266 3.112717 7.958926 8.345918 23 H 2.112155 10.485997 2.598185 11.346028 10.938407 24 H 2.125368 10.750282 3.447671 11.440007 11.354080 25 H 3.085004 6.624799 2.690928 7.548902 6.999522 26 H 5.318987 4.379024 4.679454 5.379838 4.648681 27 H 2.160501 7.378072 2.848288 7.950750 8.101434 28 H 2.129308 9.104872 3.507823 9.613090 9.854374 29 H 6.970735 2.145520 6.452678 2.591324 3.131160 30 H 7.244681 2.143243 6.526418 2.589844 3.127518 31 H 10.380027 1.881466 9.706524 0.979180 2.306652 16 17 18 19 20 16 O 0.000000 17 O 6.319080 0.000000 18 Cl 3.260570 5.160682 0.000000 19 Cl 5.686276 3.001122 3.174442 0.000000 20 H 5.423199 6.768408 4.979363 6.409572 0.000000 21 H 4.575537 7.544758 4.454554 6.698693 1.774828 22 H 4.108234 5.850940 3.212695 4.995285 1.770257 23 H 2.424962 8.247764 5.152810 7.816018 5.367853 24 H 3.854201 8.705033 5.956125 8.470120 4.418669 25 H 3.498583 4.526453 4.879355 5.621823 4.932371 26 H 5.422202 2.575641 5.627454 4.856849 6.083996 27 H 4.044100 5.614801 4.736573 6.024359 2.489317 28 H 4.515172 7.358130 5.643303 7.487734 2.497654 29 H 7.347765 2.088518 6.098972 4.151220 6.151783 30 H 7.284860 2.096464 5.323071 2.802083 6.387067 31 H 10.456869 4.256557 8.747137 5.911198 9.372644 21 22 23 24 25 21 H 0.000000 22 H 1.767481 0.000000 23 H 4.212970 4.674998 0.000000 24 H 3.403376 4.362757 1.866621 0.000000 25 H 5.245156 4.335485 4.467391 4.776844 0.000000 26 H 6.862149 5.495497 6.872551 7.170087 2.500760 27 H 3.077416 2.535298 4.199427 3.624585 2.554507 28 H 2.521072 3.086937 3.683274 2.401294 3.908829 29 H 7.356686 5.740566 8.884457 8.906393 5.051804 30 H 7.361060 5.623929 9.076779 9.283977 5.793639 31 H 10.599762 8.927995 12.230219 12.363662 8.348682 26 27 28 29 30 26 H 0.000000 27 H 4.175471 0.000000 28 H 5.859374 1.758536 0.000000 29 H 3.124906 5.397879 7.089685 0.000000 30 H 4.164982 6.018309 7.660127 1.775362 0.000000 31 H 6.074304 8.876656 10.551676 3.484963 3.479759 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061549 -1.026979 2.416247 2 6 0 -5.189646 -1.110660 -0.325525 3 6 0 -0.861280 -1.303131 -1.152693 4 6 0 0.527312 -1.370413 -1.172642 5 6 0 -3.301993 -1.860503 1.144217 6 6 0 3.335223 -0.722741 0.423314 7 6 0 -1.522870 -0.172582 -0.663183 8 6 0 1.288673 -0.308390 -0.686138 9 6 0 -0.759115 0.902926 -0.186192 10 6 0 0.642368 0.838239 -0.190400 11 6 0 -3.890187 -1.052075 0.002982 12 6 0 4.824288 -0.795150 0.117902 13 6 0 -3.037199 -0.093408 -0.795848 14 8 0 5.491807 -1.128562 1.253661 15 8 0 5.353528 -0.592876 -0.943638 16 8 0 -3.516697 0.687989 -1.597387 17 8 0 2.656811 -0.384506 -0.779878 18 17 0 -1.563000 2.326764 0.434557 19 17 0 1.607436 2.185350 0.360904 20 1 0 -2.655583 -1.655559 3.216899 21 1 0 -3.996484 -0.581139 2.772356 22 1 0 -2.352584 -0.211806 2.238339 23 1 0 -5.582835 -0.492105 -1.129526 24 1 0 -5.881537 -1.768401 0.199429 25 1 0 -1.448213 -2.133064 -1.541517 26 1 0 1.050276 -2.234758 -1.573314 27 1 0 -2.357367 -2.325264 0.837979 28 1 0 -3.994766 -2.678435 1.373373 29 1 0 3.003907 -1.698520 0.805933 30 1 0 3.171839 0.021763 1.211316 31 1 0 6.440201 -1.155794 1.011588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5879152 0.1565523 0.1429945 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1663.2321381903 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85441033 A.U. after 13 cycles Convg = 0.4223D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003061005 RMS 0.000624424 Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.55D-01 RLast= 2.09D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00994 0.01269 0.01514 0.01770 Eigenvalues --- 0.01792 0.01824 0.01895 0.01906 0.01965 Eigenvalues --- 0.01977 0.02000 0.02039 0.02054 0.02094 Eigenvalues --- 0.02248 0.02404 0.02695 0.02703 0.02998 Eigenvalues --- 0.03973 0.03984 0.04311 0.05379 0.05444 Eigenvalues --- 0.05474 0.07182 0.08105 0.09611 0.11444 Eigenvalues --- 0.12992 0.13955 0.15973 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16008 0.16030 0.16609 Eigenvalues --- 0.21589 0.22370 0.22452 0.22733 0.24511 Eigenvalues --- 0.24842 0.24932 0.24962 0.24976 0.24990 Eigenvalues --- 0.24993 0.24999 0.25024 0.25231 0.26809 Eigenvalues --- 0.28063 0.28623 0.34125 0.34318 0.34511 Eigenvalues --- 0.34532 0.34600 0.34836 0.34927 0.35116 Eigenvalues --- 0.35311 0.35660 0.39061 0.39228 0.39881 Eigenvalues --- 0.41967 0.42831 0.43799 0.43964 0.44058 Eigenvalues --- 0.44833 0.44936 0.46048 0.49006 0.52441 Eigenvalues --- 0.54345 0.55370 0.69789 0.77396 0.85388 Eigenvalues --- 0.93273 0.992931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.898 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.88286 0.11714 Cosine: 0.898 > 0.500 Length: 1.114 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03281061 RMS(Int)= 0.00031003 Iteration 2 RMS(Cart)= 0.00053661 RMS(Int)= 0.00001877 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001877 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90959 -0.00025 -0.00021 -0.00009 -0.00030 2.90928 R2 2.07092 -0.00008 -0.00002 -0.00012 -0.00014 2.07079 R3 2.06983 -0.00002 0.00003 -0.00008 -0.00005 2.06978 R4 2.06905 0.00022 0.00011 0.00025 0.00036 2.06941 R5 2.53529 -0.00015 0.00009 -0.00047 -0.00037 2.53492 R6 2.05592 -0.00179 -0.00029 -0.00148 -0.00177 2.05415 R7 2.05877 -0.00182 -0.00025 -0.00169 -0.00194 2.05684 R8 2.62741 -0.00001 -0.00003 -0.00007 -0.00010 2.62731 R9 2.64255 0.00034 -0.00011 0.00098 0.00088 2.64343 R10 2.05665 -0.00125 -0.00014 -0.00142 -0.00157 2.05508 R11 2.63497 0.00002 0.00002 -0.00009 -0.00006 2.63491 R12 2.05374 -0.00117 -0.00012 -0.00135 -0.00147 2.05227 R13 2.86712 -0.00115 0.00005 -0.00254 -0.00249 2.86463 R14 2.07190 -0.00034 -0.00010 -0.00031 -0.00042 2.07149 R15 2.07135 0.00007 0.00003 0.00013 0.00015 2.07150 R16 2.87576 -0.00149 -0.00005 -0.00275 -0.00280 2.87296 R17 2.68735 -0.00151 -0.00064 -0.00059 -0.00123 2.68612 R18 2.07725 -0.00010 0.00007 -0.00020 -0.00012 2.07712 R19 2.07175 0.00022 0.00009 0.00051 0.00060 2.07235 R20 2.65071 -0.00012 0.00021 -0.00092 -0.00071 2.65001 R21 2.87652 -0.00119 -0.00110 0.00121 0.00011 2.87663 R22 2.65789 -0.00050 -0.00026 -0.00000 -0.00026 2.65762 R23 2.59546 -0.00193 -0.00078 -0.00016 -0.00094 2.59452 R24 2.65125 0.00050 0.00017 0.00038 0.00054 2.65179 R25 3.30506 -0.00062 -0.00023 -0.00078 -0.00101 3.30405 R26 3.30027 -0.00129 -0.00003 -0.00290 -0.00293 3.29734 R27 2.85640 -0.00149 -0.00075 -0.00035 -0.00110 2.85530 R28 2.56801 -0.00160 -0.00115 0.00136 0.00021 2.56822 R29 2.27386 0.00010 0.00002 0.00043 0.00045 2.27431 R30 2.30125 0.00062 0.00027 0.00044 0.00071 2.30196 R31 1.85038 -0.00306 -0.00023 -0.00250 -0.00273 1.84765 A1 1.92936 -0.00001 -0.00018 0.00061 0.00043 1.92979 A2 1.93442 -0.00019 -0.00011 -0.00103 -0.00114 1.93328 A3 1.94973 -0.00008 0.00003 -0.00038 -0.00035 1.94938 A4 1.88825 0.00009 0.00005 0.00031 0.00036 1.88860 A5 1.88167 0.00009 0.00005 0.00074 0.00079 1.88246 A6 1.87810 0.00012 0.00018 -0.00020 -0.00002 1.87807 A7 2.10154 0.00031 0.00007 0.00149 0.00156 2.10310 A8 2.12175 0.00010 -0.00009 0.00036 0.00027 2.12202 A9 2.05989 -0.00041 0.00002 -0.00184 -0.00182 2.05807 A10 2.11374 -0.00001 0.00006 0.00014 0.00020 2.11394 A11 2.09045 -0.00021 -0.00012 -0.00080 -0.00093 2.08953 A12 2.07880 0.00022 0.00006 0.00072 0.00078 2.07958 A13 2.09840 -0.00029 0.00005 -0.00127 -0.00121 2.09719 A14 2.12276 -0.00020 -0.00011 -0.00088 -0.00099 2.12177 A15 2.06195 0.00049 0.00006 0.00215 0.00221 2.06416 A16 1.97525 -0.00066 0.00016 -0.00258 -0.00243 1.97282 A17 1.90254 0.00023 -0.00033 0.00030 -0.00003 1.90251 A18 1.90705 -0.00013 -0.00009 -0.00018 -0.00027 1.90678 A19 1.92814 0.00010 0.00041 -0.00148 -0.00107 1.92707 A20 1.88582 0.00072 0.00006 0.00539 0.00545 1.89127 A21 1.86148 -0.00026 -0.00024 -0.00135 -0.00159 1.85989 A22 1.88421 0.00107 0.00040 0.00248 0.00289 1.88710 A23 1.89921 -0.00016 0.00012 -0.00002 0.00010 1.89931 A24 1.89905 -0.00022 -0.00016 -0.00019 -0.00035 1.89870 A25 1.94104 -0.00031 0.00004 -0.00036 -0.00032 1.94072 A26 1.95575 -0.00051 -0.00011 -0.00197 -0.00208 1.95367 A27 1.88359 0.00012 -0.00029 0.00008 -0.00021 1.88338 A28 2.07296 0.00011 -0.00007 0.00061 0.00053 2.07349 A29 2.07397 -0.00080 0.00035 -0.00315 -0.00281 2.07116 A30 2.13109 0.00070 -0.00032 0.00327 0.00295 2.13404 A31 2.08633 0.00049 -0.00004 0.00144 0.00138 2.08771 A32 2.06905 0.00085 0.00038 0.00237 0.00275 2.07179 A33 2.12583 -0.00131 -0.00026 -0.00343 -0.00369 2.12214 A34 2.10312 -0.00015 -0.00009 -0.00038 -0.00046 2.10266 A35 2.08821 0.00003 -0.00014 0.00070 0.00057 2.08878 A36 2.09179 0.00012 0.00014 -0.00031 -0.00015 2.09165 A37 2.09171 -0.00015 0.00010 -0.00053 -0.00043 2.09127 A38 2.07850 -0.00089 -0.00075 -0.00064 -0.00138 2.07712 A39 2.11238 0.00106 0.00073 0.00135 0.00209 2.11447 A40 2.13697 -0.00014 -0.00084 0.00197 0.00114 2.13811 A41 2.03183 0.00071 0.00004 0.00212 0.00216 2.03399 A42 2.11378 -0.00057 0.00071 -0.00387 -0.00316 2.11062 A43 1.90137 0.00095 0.00066 0.00043 0.00109 1.90246 A44 2.21358 -0.00009 -0.00019 -0.00038 -0.00057 2.21301 A45 2.16823 -0.00086 -0.00047 -0.00004 -0.00052 2.16771 A46 2.07414 0.00044 0.00084 -0.00109 -0.00012 2.07402 A47 2.07425 -0.00071 -0.00053 0.00006 -0.00035 2.07391 A48 2.13248 0.00033 -0.00006 0.00119 0.00126 2.13374 A49 1.85039 0.00073 -0.00023 0.00286 0.00263 1.85302 A50 2.01600 -0.00021 0.00008 -0.00037 -0.00029 2.01571 D1 3.12238 0.00020 -0.00051 0.01635 0.01584 3.13822 D2 -1.00780 0.00005 -0.00011 0.01287 0.01276 -0.99503 D3 1.02030 -0.00020 -0.00062 0.01132 0.01070 1.03100 D4 1.02881 0.00022 -0.00038 0.01624 0.01586 1.04467 D5 -3.10136 0.00007 0.00002 0.01276 0.01278 -3.08858 D6 -1.07327 -0.00018 -0.00049 0.01121 0.01072 -1.06255 D7 -1.06545 0.00025 -0.00055 0.01744 0.01689 -1.04856 D8 1.08756 0.00010 -0.00015 0.01397 0.01382 1.10138 D9 3.11565 -0.00015 -0.00066 0.01242 0.01175 3.12740 D10 3.10673 0.00001 -0.00089 0.00355 0.00266 3.10939 D11 0.00221 0.00001 0.00126 -0.00310 -0.00184 0.00037 D12 -0.03058 -0.00013 -0.00142 0.00047 -0.00095 -0.03153 D13 -3.13511 -0.00014 0.00074 -0.00619 -0.00545 -3.14056 D14 0.01312 -0.00010 -0.00072 -0.00082 -0.00154 0.01158 D15 -3.11531 -0.00012 -0.00072 -0.00153 -0.00225 -3.11756 D16 3.13320 0.00001 -0.00092 0.00276 0.00184 3.13504 D17 0.00477 -0.00001 -0.00092 0.00205 0.00112 0.00590 D18 -0.00137 0.00008 0.00057 0.00033 0.00090 -0.00046 D19 3.03353 0.00027 0.00012 0.00802 0.00814 3.04167 D20 -3.12159 -0.00002 0.00076 -0.00320 -0.00244 -3.12402 D21 -0.08669 0.00017 0.00032 0.00449 0.00480 -0.08189 D22 -0.01371 0.00005 0.00047 0.00066 0.00113 -0.01258 D23 -3.08899 -0.00021 -0.00103 -0.00562 -0.00667 -3.09565 D24 3.11518 0.00006 0.00047 0.00133 0.00180 3.11697 D25 0.03990 -0.00020 -0.00103 -0.00496 -0.00600 0.03389 D26 -1.78655 -0.00004 -0.00127 -0.00029 -0.00156 -1.78812 D27 1.31627 -0.00001 -0.00355 0.00680 0.00324 1.31951 D28 2.35779 0.00005 -0.00127 0.00226 0.00100 2.35879 D29 -0.82257 0.00008 -0.00355 0.00936 0.00580 -0.81677 D30 0.32756 -0.00012 -0.00125 0.00159 0.00034 0.32790 D31 -2.85281 -0.00008 -0.00353 0.00868 0.00515 -2.84766 D32 -3.13287 -0.00002 0.00125 -0.00266 -0.00142 -3.13428 D33 0.01139 -0.00025 -0.00044 -0.00685 -0.00728 0.00411 D34 -1.02422 0.00014 0.00160 -0.00164 -0.00004 -1.02426 D35 2.12004 -0.00008 -0.00008 -0.00582 -0.00591 2.11413 D36 1.02399 0.00008 0.00123 -0.00166 -0.00043 1.02356 D37 -2.11494 -0.00015 -0.00045 -0.00584 -0.00630 -2.12123 D38 3.11582 -0.00013 0.00120 -0.00914 -0.00794 3.10788 D39 1.03349 -0.00042 0.00078 -0.01047 -0.00968 1.02381 D40 -1.07646 -0.00001 0.00120 -0.00895 -0.00775 -1.08421 D41 -0.00964 -0.00003 -0.00016 0.00027 0.00011 -0.00953 D42 -3.13917 0.00017 0.00350 -0.00097 0.00254 -3.13664 D43 -3.04088 -0.00013 0.00025 -0.00726 -0.00702 -3.04790 D44 0.11277 0.00007 0.00392 -0.00851 -0.00460 0.10818 D45 1.17852 0.00031 0.00603 -0.00739 -0.00135 1.17717 D46 -1.89164 -0.00059 -0.00487 -0.00995 -0.01481 -1.90646 D47 -2.07349 0.00046 0.00560 0.00038 0.00597 -2.06751 D48 1.13953 -0.00044 -0.00531 -0.00218 -0.00749 1.13204 D49 0.00277 0.00000 -0.00007 -0.00005 -0.00012 0.00265 D50 -3.10219 -0.00045 -0.00444 -0.00567 -0.01011 -3.11230 D51 3.07582 0.00036 0.00150 0.00668 0.00817 3.08399 D52 -0.02914 -0.00009 -0.00287 0.00106 -0.00182 -0.03096 D53 -1.78527 0.00048 -0.00548 0.02806 0.02259 -1.76269 D54 1.42421 0.00014 -0.00702 0.02143 0.01442 1.43863 D55 0.00896 -0.00001 -0.00008 -0.00041 -0.00049 0.00847 D56 3.11319 0.00040 0.00438 0.00527 0.00964 3.12283 D57 3.13847 -0.00021 -0.00376 0.00084 -0.00292 3.13555 D58 -0.04049 0.00020 0.00070 0.00652 0.00721 -0.03327 D59 -2.93637 0.00027 -0.01171 0.04230 0.03060 -2.90577 D60 0.13130 0.00115 -0.00042 0.04489 0.04447 0.17577 D61 0.24176 0.00025 -0.00953 0.03561 0.02608 0.26784 D62 -2.97376 0.00114 0.00176 0.03820 0.03995 -2.93381 D63 -3.13373 -0.00014 -0.00077 -0.00270 -0.00347 -3.13719 D64 0.00528 0.00008 0.00086 0.00135 0.00222 0.00750 Item Value Threshold Converged? Maximum Force 0.003061 0.002500 NO RMS Force 0.000624 0.001667 YES Maximum Displacement 0.119571 0.010000 NO RMS Displacement 0.032812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.469713 0.000000 3 C 4.232799 4.394630 0.000000 4 C 5.119029 5.768677 1.390313 0.000000 5 C 1.539527 2.506551 3.405931 4.504631 0.000000 6 C 6.716315 8.542435 4.509595 3.284255 6.742750 7 C 3.560101 3.797546 1.398841 2.428995 3.044767 8 C 5.412002 6.528129 2.413519 1.394332 5.171641 9 C 3.974102 4.874418 2.411106 2.793282 3.969707 10 C 4.904945 6.151451 2.787995 2.420781 4.947280 11 C 2.548417 1.341422 3.248123 4.577153 1.515898 12 C 8.224505 10.004848 5.839571 4.515632 8.230170 13 C 3.339821 2.427676 2.513388 3.804399 2.633528 14 O 8.632324 10.764141 6.781517 5.518631 8.782541 15 O 9.084181 10.558292 6.256319 4.890802 8.974101 16 O 4.366983 2.772510 3.352660 4.563632 3.744119 17 O 6.599849 7.881611 3.655468 2.380783 6.421430 18 Cl 4.145398 5.075209 4.023601 4.541700 4.565542 19 Cl 6.017069 7.591673 4.532483 4.018573 6.383268 20 H 1.095813 4.392265 4.759738 5.450557 2.180907 21 H 1.095279 3.363466 5.108941 6.091348 2.183034 22 H 1.095084 3.915395 3.910219 4.669216 2.194446 23 H 4.381174 1.087009 4.769705 6.153800 3.498110 24 H 3.663103 1.088431 5.201422 6.545507 2.748807 25 H 4.451326 4.039912 1.087502 2.148215 3.294236 26 H 5.891757 6.437977 2.166406 1.086016 5.149501 27 H 2.161236 3.292820 2.697200 3.637274 1.096185 28 H 2.164391 2.607811 4.249747 5.339666 1.096191 29 H 6.324940 8.252743 4.329834 3.167039 6.281565 30 H 6.430613 8.555437 4.848585 3.814036 6.701845 31 H 9.605084 11.673914 7.603962 6.295813 9.727119 6 7 8 9 10 6 C 0.000000 7 C 5.001240 0.000000 8 C 2.363330 2.813862 0.000000 9 C 4.446075 1.402322 2.431010 0.000000 10 C 3.175266 2.435492 1.406354 1.403269 0.000000 11 C 7.224410 2.611252 5.271326 3.694816 4.911426 12 C 1.520303 6.419965 3.657755 5.843702 4.502633 13 C 6.509531 1.522249 4.332030 2.561892 3.845114 14 O 2.346032 7.324991 4.700166 6.727730 5.432732 15 O 2.439603 6.894912 4.083600 6.341367 4.984111 16 O 7.280388 2.364159 4.995568 3.104791 4.395720 17 O 1.421433 4.185523 1.372961 3.696545 2.426059 18 Cl 5.770362 2.729745 4.040592 1.748429 2.732762 19 Cl 3.387529 4.049960 2.720766 2.747169 1.744876 20 H 6.661365 4.305501 5.712294 4.639013 5.340392 21 H 7.726962 4.280131 6.357568 4.654958 5.714999 22 H 6.039231 3.038759 4.717808 3.113801 4.020765 23 H 9.037421 4.097844 6.880990 5.122817 6.442722 24 H 9.246812 4.717243 7.356965 5.793402 7.033847 25 H 5.345799 2.149758 3.396980 3.395257 3.875448 26 H 3.378786 3.420228 2.134918 3.878951 3.395141 27 H 5.875369 2.739173 4.410239 3.709168 4.441237 28 H 7.597384 4.061178 6.125908 5.056746 6.005371 29 H 1.099167 4.982128 2.659276 4.674673 3.606242 30 H 1.096639 5.051957 2.694036 4.264541 3.010820 31 H 3.188919 8.188417 5.489206 7.583290 6.252292 11 12 13 14 15 11 C 0.000000 12 C 8.699358 0.000000 13 C 1.510959 7.939203 0.000000 14 O 9.436023 1.359043 8.820024 0.000000 15 O 9.292481 1.203516 8.408102 2.265877 0.000000 16 O 2.394035 8.647420 1.218144 9.619444 8.998570 17 O 6.619904 2.382476 5.701237 3.568160 2.711117 18 Cl 4.126510 7.117962 3.093219 7.900334 7.637375 19 Cl 6.385346 4.396507 5.304495 5.192850 4.846756 20 H 3.492825 8.124935 4.312696 8.370194 9.077214 21 H 2.813492 9.238317 3.733645 9.642496 10.090230 22 H 2.829113 7.550461 3.098703 8.001204 8.391098 23 H 2.112123 10.469084 2.601539 11.321431 10.928762 24 H 2.124484 10.717252 3.447324 11.395568 11.329601 25 H 3.081760 6.612744 2.688307 7.528466 6.994847 26 H 5.311349 4.369823 4.676993 5.364059 4.644950 27 H 2.158408 7.327471 2.840247 7.885018 8.064045 28 H 2.132255 9.055218 3.507364 9.546979 9.816658 29 H 6.938725 2.144247 6.432421 2.591249 3.128285 30 H 7.221708 2.141923 6.517687 2.589332 3.127952 31 H 10.352013 1.882309 9.695896 0.977735 2.308524 16 17 18 19 20 16 O 0.000000 17 O 6.325652 0.000000 18 Cl 3.257232 5.157396 0.000000 19 Cl 5.692172 2.993354 3.176397 0.000000 20 H 5.400057 6.765848 4.928192 6.366422 0.000000 21 H 4.562795 7.577230 4.462633 6.719228 1.774977 22 H 4.069052 5.896213 3.166764 4.997060 1.770863 23 H 2.437667 8.239736 5.190075 7.836194 5.369289 24 H 3.859075 8.688051 5.975217 8.472228 4.427373 25 H 3.503676 4.526625 4.879237 5.619805 4.968359 26 H 5.428378 2.580270 5.627344 4.855213 6.114160 27 H 4.040956 5.585488 4.691455 5.971115 2.484776 28 H 4.518779 7.332600 5.625770 7.456255 2.501532 29 H 7.334384 2.087676 6.095349 4.155069 6.147634 30 H 7.283584 2.094707 5.325813 2.812339 6.351934 31 H 10.457726 4.257958 8.750697 5.921403 9.344875 21 22 23 24 25 21 H 0.000000 22 H 1.767601 0.000000 23 H 4.216948 4.660367 0.000000 24 H 3.403497 4.353326 1.863921 0.000000 25 H 5.276400 4.385019 4.432193 4.750080 0.000000 26 H 6.899359 5.559001 6.843055 7.140835 2.498098 27 H 3.076292 2.539926 4.197102 3.624325 2.586422 28 H 2.515806 3.086825 3.687721 2.407894 3.914752 29 H 7.382990 5.797629 8.848659 8.859042 5.024608 30 H 7.380662 5.657545 9.066273 9.254454 5.778837 31 H 10.616797 8.969042 12.206749 12.319274 8.329642 26 27 28 29 30 26 H 0.000000 27 H 4.177985 0.000000 28 H 5.846894 1.757383 0.000000 29 H 3.101372 5.339799 7.032029 0.000000 30 H 4.154154 5.949752 7.602372 1.775428 0.000000 31 H 6.059627 8.813087 10.485942 3.483119 3.479173 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075678 -0.971892 2.429273 2 6 0 -5.168792 -1.170525 -0.330859 3 6 0 -0.854924 -1.303566 -1.158879 4 6 0 0.533814 -1.366560 -1.179088 5 6 0 -3.278549 -1.838999 1.173442 6 6 0 3.328722 -0.723986 0.421513 7 6 0 -1.520364 -0.173561 -0.672015 8 6 0 1.290576 -0.299316 -0.696944 9 6 0 -0.760888 0.906239 -0.199008 10 6 0 0.641109 0.846753 -0.204452 11 6 0 -3.875759 -1.069830 0.011690 12 6 0 4.818621 -0.799804 0.128638 13 6 0 -3.036094 -0.108376 -0.796743 14 8 0 5.476166 -1.146635 1.266330 15 8 0 5.356876 -0.595164 -0.928174 16 8 0 -3.526986 0.674951 -1.590027 17 8 0 2.659114 -0.370059 -0.781330 18 17 0 -1.569030 2.327097 0.421535 19 17 0 1.603717 2.190659 0.354024 20 1 0 -2.646406 -1.567245 3.242959 21 1 0 -4.029548 -0.558492 2.774048 22 1 0 -2.400890 -0.131331 2.236069 23 1 0 -5.569594 -0.581122 -1.151560 24 1 0 -5.848072 -1.837346 0.196977 25 1 0 -1.438104 -2.137530 -1.542370 26 1 0 1.058020 -2.231042 -1.575708 27 1 0 -2.317549 -2.280940 0.885714 28 1 0 -3.946699 -2.673852 1.414757 29 1 0 2.989924 -1.701794 0.792023 30 1 0 3.161964 0.013768 1.215571 31 1 0 6.425149 -1.179133 1.033218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5858468 0.1568240 0.1432659 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1663.7192059634 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85460404 A.U. after 11 cycles Convg = 0.9811D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001843239 RMS 0.000417934 Step number 7 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 9.57D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00546 0.01066 0.01513 0.01772 Eigenvalues --- 0.01788 0.01828 0.01861 0.01911 0.01932 Eigenvalues --- 0.01982 0.01993 0.02029 0.02045 0.02125 Eigenvalues --- 0.02264 0.02398 0.02693 0.02710 0.03161 Eigenvalues --- 0.03975 0.03990 0.04506 0.05387 0.05404 Eigenvalues --- 0.05477 0.07167 0.08078 0.09552 0.11459 Eigenvalues --- 0.12974 0.13970 0.15767 0.15990 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16021 0.16529 Eigenvalues --- 0.21349 0.22022 0.22460 0.22600 0.24310 Eigenvalues --- 0.24520 0.24925 0.24973 0.24987 0.24992 Eigenvalues --- 0.24998 0.25010 0.25088 0.25690 0.26475 Eigenvalues --- 0.27941 0.28118 0.33736 0.34129 0.34349 Eigenvalues --- 0.34512 0.34597 0.34714 0.34850 0.34999 Eigenvalues --- 0.35207 0.35365 0.37983 0.39265 0.39883 Eigenvalues --- 0.41739 0.42291 0.43760 0.43873 0.44056 Eigenvalues --- 0.44603 0.44872 0.45810 0.48997 0.50099 Eigenvalues --- 0.54290 0.55392 0.68362 0.76775 0.86147 Eigenvalues --- 0.93281 0.992021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.31522 -0.95342 -0.21234 -0.22483 0.14176 DIIS coeff's: -0.10990 0.04352 Cosine: 0.910 > 0.500 Length: 1.056 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.09917482 RMS(Int)= 0.00264386 Iteration 2 RMS(Cart)= 0.00596062 RMS(Int)= 0.00003957 Iteration 3 RMS(Cart)= 0.00001336 RMS(Int)= 0.00003924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003924 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90928 -0.00002 0.00074 -0.00063 0.00011 2.90939 R2 2.07079 -0.00005 -0.00019 -0.00014 -0.00033 2.07046 R3 2.06978 0.00002 -0.00035 0.00039 0.00004 2.06982 R4 2.06941 0.00008 0.00013 0.00057 0.00070 2.07011 R5 2.53492 -0.00001 -0.00074 0.00003 -0.00071 2.53421 R6 2.05415 -0.00110 -0.00420 0.00127 -0.00293 2.05121 R7 2.05684 -0.00110 -0.00455 0.00131 -0.00324 2.05360 R8 2.62731 0.00010 0.00071 -0.00022 0.00047 2.62778 R9 2.64343 0.00007 0.00194 -0.00073 0.00118 2.64461 R10 2.05508 -0.00067 -0.00343 0.00098 -0.00245 2.05263 R11 2.63491 0.00001 0.00015 -0.00018 -0.00002 2.63488 R12 2.05227 -0.00063 -0.00334 0.00092 -0.00243 2.04985 R13 2.86463 -0.00055 -0.00447 -0.00009 -0.00456 2.86008 R14 2.07149 -0.00015 -0.00069 -0.00008 -0.00077 2.07072 R15 2.07150 0.00005 0.00007 0.00028 0.00036 2.07186 R16 2.87296 -0.00088 -0.00489 -0.00031 -0.00520 2.86776 R17 2.68612 -0.00124 -0.00058 -0.00166 -0.00224 2.68387 R18 2.07712 -0.00004 -0.00081 0.00049 -0.00032 2.07680 R19 2.07235 0.00015 0.00050 0.00094 0.00144 2.07379 R20 2.65001 0.00004 -0.00119 -0.00035 -0.00155 2.64846 R21 2.87663 -0.00127 0.00277 -0.00215 0.00062 2.87726 R22 2.65762 -0.00029 -0.00109 -0.00037 -0.00144 2.65618 R23 2.59452 -0.00152 -0.00025 -0.00070 -0.00095 2.59357 R24 2.65179 0.00035 0.00084 0.00068 0.00154 2.65333 R25 3.30405 -0.00038 -0.00090 -0.00061 -0.00150 3.30255 R26 3.29734 -0.00073 -0.00437 -0.00168 -0.00606 3.29128 R27 2.85530 -0.00142 -0.00047 -0.00194 -0.00240 2.85289 R28 2.56822 -0.00180 0.00237 -0.00032 0.00205 2.57027 R29 2.27431 -0.00016 -0.00009 0.00001 -0.00008 2.27424 R30 2.30196 0.00008 -0.00168 0.00131 -0.00037 2.30159 R31 1.84765 -0.00184 -0.00585 0.00099 -0.00486 1.84279 A1 1.92979 -0.00002 0.00177 -0.00070 0.00107 1.93085 A2 1.93328 -0.00007 -0.00071 -0.00090 -0.00162 1.93167 A3 1.94938 0.00000 -0.00098 0.00046 -0.00051 1.94886 A4 1.88860 0.00003 0.00025 0.00028 0.00052 1.88913 A5 1.88246 0.00002 0.00057 0.00044 0.00101 1.88347 A6 1.87807 0.00004 -0.00089 0.00048 -0.00042 1.87766 A7 2.10310 0.00017 0.00155 0.00102 0.00257 2.10567 A8 2.12202 0.00006 0.00124 -0.00044 0.00080 2.12282 A9 2.05807 -0.00023 -0.00279 -0.00059 -0.00338 2.05469 A10 2.11394 0.00001 -0.00055 0.00046 -0.00013 2.11381 A11 2.08953 -0.00005 -0.00039 0.00031 -0.00006 2.08946 A12 2.07958 0.00004 0.00100 -0.00078 0.00024 2.07982 A13 2.09719 -0.00015 -0.00206 -0.00055 -0.00263 2.09456 A14 2.12177 -0.00011 -0.00066 -0.00087 -0.00153 2.12024 A15 2.06416 0.00026 0.00272 0.00141 0.00414 2.06830 A16 1.97282 -0.00024 -0.00473 -0.00094 -0.00568 1.96714 A17 1.90251 0.00008 0.00086 -0.00088 -0.00005 1.90246 A18 1.90678 -0.00008 0.00110 -0.00132 -0.00021 1.90657 A19 1.92707 0.00008 -0.00347 0.00215 -0.00133 1.92574 A20 1.89127 0.00028 0.00716 0.00204 0.00920 1.90047 A21 1.85989 -0.00011 -0.00058 -0.00108 -0.00167 1.85822 A22 1.88710 0.00049 0.00271 0.00229 0.00500 1.89210 A23 1.89931 -0.00013 0.00024 -0.00105 -0.00082 1.89849 A24 1.89870 -0.00003 0.00024 0.00052 0.00075 1.89945 A25 1.94072 -0.00009 -0.00037 0.00098 0.00062 1.94134 A26 1.95367 -0.00026 -0.00450 -0.00050 -0.00500 1.94868 A27 1.88338 0.00002 0.00176 -0.00227 -0.00050 1.88288 A28 2.07349 0.00006 0.00134 0.00042 0.00171 2.07519 A29 2.07116 -0.00039 -0.00585 -0.00151 -0.00738 2.06378 A30 2.13404 0.00034 0.00559 0.00090 0.00648 2.14052 A31 2.08771 0.00025 0.00317 0.00024 0.00337 2.09109 A32 2.07179 0.00056 0.00455 0.00354 0.00803 2.07982 A33 2.12214 -0.00080 -0.00732 -0.00347 -0.01086 2.11128 A34 2.10266 -0.00011 -0.00029 -0.00080 -0.00111 2.10156 A35 2.08878 0.00010 0.00013 0.00103 0.00112 2.08991 A36 2.09165 0.00000 0.00027 -0.00027 -0.00004 2.09161 A37 2.09127 -0.00006 -0.00137 0.00025 -0.00120 2.09008 A38 2.07712 -0.00056 -0.00125 -0.00259 -0.00395 2.07317 A39 2.11447 0.00062 0.00306 0.00247 0.00541 2.11988 A40 2.13811 -0.00005 0.00506 -0.00004 0.00499 2.14310 A41 2.03399 0.00015 0.00275 -0.00067 0.00205 2.03604 A42 2.11062 -0.00009 -0.00742 0.00058 -0.00687 2.10375 A43 1.90246 0.00065 -0.00018 0.00224 0.00204 1.90450 A44 2.21301 0.00006 0.00072 -0.00034 0.00037 2.21338 A45 2.16771 -0.00071 -0.00052 -0.00187 -0.00241 2.16530 A46 2.07402 0.00032 -0.00241 -0.00045 -0.00304 2.07098 A47 2.07391 -0.00023 0.00117 0.00085 0.00183 2.07574 A48 2.13374 -0.00008 0.00195 -0.00089 0.00088 2.13461 A49 1.85302 0.00027 0.00691 -0.00305 0.00386 1.85688 A50 2.01571 -0.00040 -0.00355 -0.00286 -0.00641 2.00930 D1 3.13822 0.00004 0.02269 -0.01216 0.01053 -3.13444 D2 -0.99503 0.00003 0.01558 -0.01069 0.00489 -0.99014 D3 1.03100 -0.00010 0.01594 -0.01320 0.00275 1.03374 D4 1.04467 0.00006 0.02169 -0.01146 0.01023 1.05490 D5 -3.08858 0.00005 0.01459 -0.00999 0.00459 -3.08399 D6 -1.06255 -0.00009 0.01495 -0.01250 0.00245 -1.06010 D7 -1.04856 0.00006 0.02396 -0.01177 0.01219 -1.03637 D8 1.10138 0.00005 0.01685 -0.01030 0.00655 1.10793 D9 3.12740 -0.00009 0.01722 -0.01281 0.00441 3.13181 D10 3.10939 -0.00007 0.00302 -0.00555 -0.00249 3.10690 D11 0.00037 -0.00004 -0.00735 -0.00145 -0.00884 -0.00847 D12 -0.03153 -0.00001 0.00009 0.00107 0.00119 -0.03034 D13 -3.14056 0.00001 -0.01028 0.00516 -0.00516 3.13747 D14 0.01158 -0.00003 0.00073 -0.00126 -0.00055 0.01103 D15 -3.11756 -0.00001 0.00195 -0.00037 0.00158 -3.11599 D16 3.13504 -0.00002 0.00438 -0.00153 0.00279 3.13782 D17 0.00590 -0.00000 0.00560 -0.00064 0.00492 0.01081 D18 -0.00046 0.00002 -0.00222 -0.00034 -0.00256 -0.00302 D19 3.04167 0.00007 0.00967 -0.00240 0.00722 3.04890 D20 -3.12402 0.00001 -0.00577 -0.00008 -0.00587 -3.12990 D21 -0.08189 0.00006 0.00612 -0.00214 0.00391 -0.07798 D22 -0.01258 0.00003 0.00147 0.00348 0.00498 -0.00760 D23 -3.09565 -0.00004 -0.00369 -0.00235 -0.00609 -3.10175 D24 3.11697 0.00002 0.00025 0.00260 0.00287 3.11984 D25 0.03389 -0.00006 -0.00491 -0.00323 -0.00820 0.02570 D26 -1.78812 -0.00001 0.00236 -0.00531 -0.00292 -1.79104 D27 1.31951 -0.00003 0.01344 -0.00961 0.00384 1.32335 D28 2.35879 0.00000 0.00722 -0.00509 0.00213 2.36092 D29 -0.81677 -0.00002 0.01831 -0.00939 0.00889 -0.80788 D30 0.32790 -0.00007 0.00569 -0.00616 -0.00046 0.32743 D31 -2.84766 -0.00009 0.01678 -0.01046 0.00630 -2.84136 D32 -3.13428 -0.00013 -0.00574 -0.01197 -0.01770 3.13120 D33 0.00411 -0.00008 -0.01144 -0.00137 -0.01281 -0.00870 D34 -1.02426 -0.00002 -0.00442 -0.01004 -0.01446 -1.03872 D35 2.11413 0.00003 -0.01012 0.00056 -0.00957 2.10457 D36 1.02356 -0.00009 -0.00205 -0.01305 -0.01510 1.00846 D37 -2.12123 -0.00004 -0.00775 -0.00245 -0.01020 -2.13144 D38 3.10788 -0.00018 -0.01526 -0.01222 -0.02749 3.08039 D39 1.02381 -0.00027 -0.01703 -0.01296 -0.03001 0.99380 D40 -1.08421 -0.00006 -0.01598 -0.01040 -0.02636 -1.11057 D41 -0.00953 -0.00002 0.00148 -0.00030 0.00119 -0.00834 D42 -3.13664 0.00006 -0.00032 0.00335 0.00304 -3.13360 D43 -3.04790 -0.00002 -0.01011 0.00198 -0.00820 -3.05610 D44 0.10818 0.00005 -0.01190 0.00563 -0.00636 0.10182 D45 1.17717 -0.00016 -0.00501 -0.02570 -0.03069 1.14648 D46 -1.90646 -0.00028 -0.00846 -0.01635 -0.02481 -1.93126 D47 -2.06751 -0.00012 0.00702 -0.02787 -0.02085 -2.08836 D48 1.13204 -0.00025 0.00357 -0.01851 -0.01497 1.11708 D49 0.00265 -0.00003 -0.00217 -0.00410 -0.00628 -0.00363 D50 -3.11230 -0.00019 -0.01240 -0.00937 -0.02170 -3.13400 D51 3.08399 0.00010 0.00359 0.00216 0.00566 3.08964 D52 -0.03096 -0.00006 -0.00663 -0.00311 -0.00976 -0.04072 D53 -1.76269 0.00033 0.04401 0.01636 0.06037 -1.70232 D54 1.43863 0.00022 0.03838 0.01027 0.04866 1.48728 D55 0.00847 0.00002 0.00072 0.00252 0.00319 0.01166 D56 3.12283 0.00016 0.01102 0.00782 0.01888 -3.14147 D57 3.13555 -0.00005 0.00256 -0.00112 0.00136 3.13691 D58 -0.03327 0.00009 0.01286 0.00418 0.01705 -0.01622 D59 -2.90577 0.00046 0.07553 0.04138 0.11689 -2.78888 D60 0.17577 0.00059 0.07910 0.03175 0.11083 0.28660 D61 0.26784 0.00048 0.06502 0.04542 0.11047 0.37830 D62 -2.93381 0.00061 0.06859 0.03579 0.10440 -2.82941 D63 -3.13719 0.00001 -0.00378 0.00453 0.00076 -3.13643 D64 0.00750 -0.00004 0.00176 -0.00573 -0.00398 0.00352 Item Value Threshold Converged? Maximum Force 0.001843 0.002500 YES RMS Force 0.000418 0.001667 YES Maximum Displacement 0.379837 0.010000 NO RMS Displacement 0.100296 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.466956 0.000000 3 C 4.340074 4.319922 0.000000 4 C 5.252119 5.696665 1.390561 0.000000 5 C 1.539585 2.507479 3.431884 4.526902 0.000000 6 C 6.846350 8.480258 4.481960 3.255052 6.713843 7 C 3.623467 3.781693 1.399467 2.429666 3.049690 8 C 5.536192 6.489118 2.411895 1.394321 5.176634 9 C 4.027874 4.896269 2.412155 2.795553 3.954470 10 C 4.994029 6.154833 2.788624 2.422481 4.936511 11 C 2.541665 1.341045 3.223635 4.554582 1.513487 12 C 8.351576 9.936082 5.815496 4.490644 8.200333 13 C 3.326884 2.427784 2.508704 3.801820 2.625186 14 O 8.753345 10.685414 6.746374 5.485141 8.732229 15 O 9.216327 10.498835 6.248413 4.880946 8.963820 16 O 4.307403 2.785513 3.358371 4.572136 3.727665 17 O 6.730627 7.838032 3.657909 2.385984 6.425905 18 Cl 4.124753 5.160198 4.024154 4.543167 4.529197 19 Cl 6.076227 7.621366 4.529994 4.014397 6.351070 20 H 1.095639 4.394316 4.873428 5.592574 2.181601 21 H 1.095299 3.361655 5.202405 6.217988 2.181932 22 H 1.095456 3.902741 4.068376 4.869938 2.194411 23 H 4.374690 1.085456 4.676609 6.063986 3.497363 24 H 3.665863 1.086717 5.122463 6.465257 2.752752 25 H 4.550760 3.923069 1.086207 2.147330 3.333788 26 H 6.036779 6.339176 2.164648 1.084732 5.179006 27 H 2.160948 3.292402 2.726699 3.645115 1.095776 28 H 2.164425 2.620074 4.233359 5.312674 1.096380 29 H 6.466825 8.152480 4.273198 3.109483 6.242060 30 H 6.537257 8.517078 4.823868 3.789003 6.652466 31 H 9.724721 11.593022 7.571860 6.265321 9.678568 6 7 8 9 10 6 C 0.000000 7 C 4.985200 0.000000 8 C 2.357107 2.811097 0.000000 9 C 4.446332 1.401503 2.430208 0.000000 10 C 3.182859 2.434716 1.405590 1.404083 0.000000 11 C 7.186230 2.608097 5.257768 3.702720 4.912288 12 C 1.517554 6.407121 3.653834 5.846450 4.510950 13 C 6.491327 1.522579 4.329761 2.566031 3.848274 14 O 2.346290 7.304983 4.695152 6.729258 5.442920 15 O 2.437263 6.893634 4.085241 6.349142 4.993179 16 O 7.275019 2.365551 5.000707 3.106473 4.401651 17 O 1.420245 4.182692 1.372458 3.691092 2.417556 18 Cl 5.779545 2.729226 4.039179 1.747633 2.732698 19 Cl 3.402570 4.049069 2.714155 2.749086 1.741672 20 H 6.785386 4.353933 5.829415 4.659340 5.400676 21 H 7.891069 4.358123 6.501100 4.756846 5.848985 22 H 6.260458 3.134244 4.913406 3.202257 4.167793 23 H 8.973871 4.078543 6.834636 5.154806 6.451914 24 H 9.172972 4.700345 7.312113 5.813840 7.034584 25 H 5.309936 2.149401 3.394641 3.394755 3.874813 26 H 3.342353 3.419155 2.136436 3.879971 3.396569 27 H 5.776769 2.708874 4.365249 3.624435 4.357324 28 H 7.513969 4.049287 6.091190 5.033051 5.972111 29 H 1.098996 4.944443 2.639927 4.661608 3.605355 30 H 1.097401 5.040989 2.693759 4.273885 3.029656 31 H 3.187624 8.170591 5.485031 7.585767 6.262232 11 12 13 14 15 11 C 0.000000 12 C 8.659811 0.000000 13 C 1.509686 7.924619 0.000000 14 O 9.383138 1.360131 8.795377 0.000000 15 O 9.267405 1.203475 8.407708 2.265379 0.000000 16 O 2.393288 8.649629 1.217948 9.612264 9.016306 17 O 6.604895 2.383561 5.699333 3.570213 2.714606 18 Cl 4.153777 7.130035 3.101996 7.915203 7.650642 19 Cl 6.390938 4.414473 5.312085 5.218133 4.859218 20 H 3.487598 8.246833 4.296265 8.483477 9.206292 21 H 2.809076 9.399820 3.729426 9.806144 10.250954 22 H 2.815974 7.767044 3.077211 8.218803 8.604780 23 H 2.112010 10.398535 2.604981 11.245135 10.863892 24 H 2.123168 10.633173 3.445637 11.299229 11.254608 25 H 3.043144 6.579844 2.679776 7.479764 6.982240 26 H 5.279777 4.336182 4.670889 5.319056 4.630089 27 H 2.155017 7.234903 2.825382 7.762277 8.003065 28 H 2.137068 8.966638 3.505648 9.431893 9.750596 29 H 6.873507 2.141111 6.388010 2.597091 3.122809 30 H 7.188684 2.140632 6.505689 2.583928 3.129647 31 H 10.299895 1.884009 9.674027 0.975163 2.310208 16 17 18 19 20 16 O 0.000000 17 O 6.332847 0.000000 18 Cl 3.254806 5.148663 0.000000 19 Cl 5.706399 2.971563 3.182909 0.000000 20 H 5.342398 6.893476 4.857868 6.379197 0.000000 21 H 4.501631 7.729970 4.527339 6.850562 1.775188 22 H 3.982161 6.099992 3.120307 5.102466 1.771675 23 H 2.465573 8.187967 5.307691 7.885880 5.367038 24 H 3.868189 8.636639 6.061744 8.499222 4.438108 25 H 3.509188 4.530565 4.878390 5.616142 5.089775 26 H 5.435615 2.592594 5.627573 4.850424 6.282511 27 H 4.032567 5.541409 4.577146 5.849372 2.483680 28 H 4.521702 7.293137 5.606049 7.407292 2.503326 29 H 7.300402 2.086942 6.095819 4.168522 6.301563 30 H 7.286695 2.090805 5.347609 2.846789 6.432053 31 H 10.455191 4.260379 8.766089 5.945913 9.456944 21 22 23 24 25 21 H 0.000000 22 H 1.767649 0.000000 23 H 4.212398 4.641964 0.000000 24 H 3.404325 4.346736 1.859227 0.000000 25 H 5.341640 4.525031 4.286698 4.627181 0.000000 26 H 7.026335 5.773038 6.718642 7.029455 2.495568 27 H 3.075071 2.541927 4.194969 3.628094 2.678920 28 H 2.513502 3.087018 3.698562 2.424527 3.906207 29 H 7.547909 6.038377 8.740887 8.746584 4.954672 30 H 7.541900 5.856976 9.038486 9.204344 5.743972 31 H 10.778148 9.183672 12.127714 12.219072 8.284496 26 27 28 29 30 26 H 0.000000 27 H 4.214187 0.000000 28 H 5.818507 1.756111 0.000000 29 H 3.030630 5.235315 6.929337 0.000000 30 H 4.120967 5.809303 7.503398 1.775582 0.000000 31 H 6.018180 8.696688 10.371274 3.485326 3.473543 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214397 -0.805105 2.462976 2 6 0 -5.095719 -1.345003 -0.398654 3 6 0 -0.838772 -1.316337 -1.133035 4 6 0 0.550472 -1.372783 -1.154793 5 6 0 -3.260100 -1.762121 1.257839 6 6 0 3.321854 -0.730814 0.427193 7 6 0 -1.509100 -0.177665 -0.671955 8 6 0 1.299678 -0.288287 -0.700163 9 6 0 -0.756477 0.916384 -0.223820 10 6 0 0.646611 0.863819 -0.229167 11 6 0 -3.842513 -1.115166 0.019741 12 6 0 4.811446 -0.826292 0.153385 13 6 0 -3.026498 -0.137228 -0.790759 14 8 0 5.452855 -1.183678 1.298298 15 8 0 5.366508 -0.623174 -0.894947 16 8 0 -3.535027 0.634411 -1.584086 17 8 0 2.669065 -0.343739 -0.773280 18 17 0 -1.570914 2.344968 0.367840 19 17 0 1.608673 2.207104 0.321687 20 1 0 -2.781240 -1.304812 3.336528 21 1 0 -4.222199 -0.466552 2.726408 22 1 0 -2.611529 0.084463 2.250274 23 1 0 -5.488657 -0.837389 -1.273950 24 1 0 -5.752576 -2.036590 0.122113 25 1 0 -1.417739 -2.162541 -1.491617 26 1 0 1.076189 -2.243080 -1.532747 27 1 0 -2.247766 -2.129358 1.055258 28 1 0 -3.863322 -2.640313 1.516590 29 1 0 2.963238 -1.708731 0.777715 30 1 0 3.155481 -0.002882 1.231385 31 1 0 6.402095 -1.228410 1.079467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5790701 0.1569506 0.1431885 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1663.1583776124 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85480502 A.U. after 12 cycles Convg = 0.7473D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002603719 RMS 0.000346936 Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00238 0.00370 0.01077 0.01513 0.01773 Eigenvalues --- 0.01787 0.01830 0.01856 0.01917 0.01944 Eigenvalues --- 0.01983 0.02001 0.02038 0.02106 0.02170 Eigenvalues --- 0.02379 0.02411 0.02696 0.02712 0.03136 Eigenvalues --- 0.03976 0.04060 0.04443 0.05394 0.05439 Eigenvalues --- 0.05480 0.07131 0.08065 0.09522 0.11506 Eigenvalues --- 0.13040 0.14008 0.15873 0.15990 0.15999 Eigenvalues --- 0.16001 0.16004 0.16008 0.16026 0.16683 Eigenvalues --- 0.21361 0.22151 0.22525 0.22631 0.24523 Eigenvalues --- 0.24559 0.24939 0.24981 0.24993 0.24994 Eigenvalues --- 0.25000 0.25036 0.25113 0.25814 0.26754 Eigenvalues --- 0.28117 0.28504 0.33929 0.34128 0.34394 Eigenvalues --- 0.34512 0.34597 0.34709 0.34842 0.35036 Eigenvalues --- 0.35265 0.35489 0.37946 0.39296 0.39888 Eigenvalues --- 0.41859 0.42491 0.43852 0.43960 0.44085 Eigenvalues --- 0.44832 0.45317 0.45851 0.49021 0.50758 Eigenvalues --- 0.54332 0.55506 0.68445 0.77192 0.88356 Eigenvalues --- 0.93277 0.992701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.92465 0.77632 -0.62810 -0.14922 0.06707 DIIS coeff's: 0.08325 -0.09289 0.01892 Cosine: 0.656 > 0.490 Length: 1.284 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03491784 RMS(Int)= 0.00025646 Iteration 2 RMS(Cart)= 0.00066338 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90939 0.00024 -0.00002 0.00069 0.00066 2.91006 R2 2.07046 0.00003 -0.00006 0.00001 -0.00005 2.07041 R3 2.06982 0.00002 -0.00002 0.00007 0.00006 2.06987 R4 2.07011 -0.00004 0.00004 0.00013 0.00018 2.07029 R5 2.53421 0.00015 -0.00040 0.00046 0.00006 2.53427 R6 2.05121 0.00003 -0.00201 0.00060 -0.00141 2.04980 R7 2.05360 0.00015 -0.00210 0.00077 -0.00133 2.05226 R8 2.62778 0.00001 -0.00034 0.00048 0.00013 2.62791 R9 2.64461 -0.00026 0.00054 -0.00053 0.00000 2.64461 R10 2.05263 0.00022 -0.00136 0.00058 -0.00078 2.05185 R11 2.63488 -0.00008 -0.00042 0.00033 -0.00009 2.63480 R12 2.04985 0.00028 -0.00119 0.00058 -0.00061 2.04923 R13 2.86008 0.00039 -0.00163 0.00074 -0.00089 2.85919 R14 2.07072 0.00024 -0.00001 0.00028 0.00026 2.07098 R15 2.07186 -0.00002 0.00011 -0.00002 0.00009 2.07195 R16 2.86776 0.00026 -0.00213 0.00040 -0.00173 2.86604 R17 2.68387 -0.00053 -0.00149 -0.00060 -0.00209 2.68179 R18 2.07680 0.00016 -0.00003 0.00033 0.00031 2.07711 R19 2.07379 -0.00010 0.00027 0.00000 0.00028 2.07406 R20 2.64846 0.00034 -0.00047 0.00076 0.00029 2.64875 R21 2.87726 -0.00152 -0.00121 -0.00215 -0.00335 2.87390 R22 2.65618 0.00063 0.00067 0.00026 0.00094 2.65712 R23 2.59357 -0.00067 -0.00169 -0.00008 -0.00178 2.59179 R24 2.65333 -0.00031 0.00004 -0.00003 0.00002 2.65335 R25 3.30255 -0.00006 -0.00068 -0.00032 -0.00100 3.30155 R26 3.29128 0.00040 -0.00169 0.00020 -0.00149 3.28980 R27 2.85289 -0.00105 -0.00169 -0.00174 -0.00342 2.84947 R28 2.57027 -0.00260 -0.00196 -0.00064 -0.00260 2.56768 R29 2.27424 0.00010 0.00004 0.00031 0.00035 2.27458 R30 2.30159 0.00028 0.00068 -0.00021 0.00048 2.30206 R31 1.84279 0.00035 -0.00311 0.00123 -0.00188 1.84091 A1 1.93085 -0.00007 0.00023 -0.00059 -0.00035 1.93050 A2 1.93167 0.00012 -0.00081 0.00097 0.00016 1.93182 A3 1.94886 0.00003 0.00001 0.00004 0.00005 1.94891 A4 1.88913 -0.00004 0.00024 -0.00026 -0.00002 1.88910 A5 1.88347 -0.00004 0.00056 -0.00077 -0.00021 1.88326 A6 1.87766 -0.00002 -0.00020 0.00059 0.00038 1.87804 A7 2.10567 -0.00004 0.00117 -0.00028 0.00090 2.10656 A8 2.12282 -0.00003 -0.00017 0.00029 0.00012 2.12294 A9 2.05469 0.00007 -0.00100 -0.00002 -0.00101 2.05368 A10 2.11381 0.00008 0.00068 -0.00030 0.00030 2.11411 A11 2.08946 0.00008 -0.00099 0.00114 0.00018 2.08964 A12 2.07982 -0.00016 0.00032 -0.00086 -0.00051 2.07931 A13 2.09456 0.00016 -0.00073 0.00048 -0.00031 2.09425 A14 2.12024 -0.00004 -0.00060 -0.00025 -0.00082 2.11942 A15 2.06830 -0.00013 0.00135 -0.00024 0.00113 2.06943 A16 1.96714 0.00040 -0.00079 0.00040 -0.00040 1.96674 A17 1.90246 -0.00019 0.00053 -0.00085 -0.00035 1.90211 A18 1.90657 0.00007 -0.00041 0.00060 0.00011 1.90668 A19 1.92574 -0.00002 -0.00042 0.00049 0.00009 1.92583 A20 1.90047 -0.00037 0.00180 -0.00087 0.00095 1.90141 A21 1.85822 0.00011 -0.00057 0.00022 -0.00039 1.85783 A22 1.89210 -0.00040 0.00058 0.00035 0.00093 1.89303 A23 1.89849 0.00013 0.00027 -0.00022 0.00004 1.89853 A24 1.89945 -0.00003 -0.00003 -0.00045 -0.00049 1.89896 A25 1.94134 0.00012 0.00012 0.00047 0.00058 1.94192 A26 1.94868 0.00031 -0.00017 0.00041 0.00023 1.94891 A27 1.88288 -0.00014 -0.00071 -0.00060 -0.00133 1.88155 A28 2.07519 -0.00006 0.00014 0.00007 0.00010 2.07530 A29 2.06378 0.00031 -0.00082 -0.00073 -0.00156 2.06222 A30 2.14052 -0.00026 0.00114 0.00028 0.00142 2.14194 A31 2.09109 -0.00028 0.00062 -0.00038 0.00012 2.09121 A32 2.07982 -0.00042 0.00023 0.00092 0.00111 2.08094 A33 2.11128 0.00069 -0.00063 -0.00061 -0.00128 2.11000 A34 2.10156 0.00002 -0.00028 0.00012 -0.00023 2.10133 A35 2.08991 0.00023 0.00112 0.00015 0.00128 2.09119 A36 2.09161 -0.00025 -0.00076 -0.00028 -0.00103 2.09058 A37 2.09008 0.00008 0.00005 0.00000 -0.00002 2.09006 A38 2.07317 0.00047 0.00015 -0.00009 0.00007 2.07324 A39 2.11988 -0.00055 -0.00017 0.00006 -0.00010 2.11979 A40 2.14310 -0.00020 0.00029 0.00022 0.00049 2.14359 A41 2.03604 -0.00022 0.00109 -0.00062 0.00045 2.03648 A42 2.10375 0.00041 -0.00123 0.00035 -0.00090 2.10285 A43 1.90450 0.00003 -0.00006 0.00145 0.00138 1.90588 A44 2.21338 0.00003 0.00031 -0.00061 -0.00031 2.21307 A45 2.16530 -0.00006 -0.00025 -0.00083 -0.00109 2.16421 A46 2.07098 -0.00014 0.00031 -0.00105 -0.00087 2.07011 A47 2.07574 0.00034 -0.00034 0.00177 0.00130 2.07704 A48 2.13461 -0.00021 0.00034 -0.00054 -0.00034 2.13427 A49 1.85688 -0.00051 -0.00190 0.00137 -0.00053 1.85635 A50 2.00930 0.00043 0.00081 -0.00049 0.00033 2.00962 D1 -3.13444 -0.00009 0.00579 -0.00985 -0.00408 -3.13851 D2 -0.99014 0.00001 0.00509 -0.00956 -0.00449 -0.99463 D3 1.03374 0.00007 0.00432 -0.00943 -0.00508 1.02866 D4 1.05490 -0.00008 0.00586 -0.00977 -0.00392 1.05098 D5 -3.08399 0.00002 0.00517 -0.00948 -0.00434 -3.08832 D6 -1.06010 0.00008 0.00439 -0.00936 -0.00493 -1.06504 D7 -1.03637 -0.00016 0.00666 -0.01120 -0.00455 -1.04092 D8 1.10793 -0.00006 0.00597 -0.01090 -0.00496 1.10297 D9 3.13181 -0.00000 0.00519 -0.01078 -0.00556 3.12626 D10 3.10690 -0.00000 0.00351 -0.00400 -0.00049 3.10641 D11 -0.00847 0.00001 -0.00006 -0.00194 -0.00200 -0.01047 D12 -0.03034 -0.00006 0.00101 -0.00312 -0.00210 -0.03244 D13 3.13747 -0.00005 -0.00256 -0.00106 -0.00362 3.13385 D14 0.01103 0.00007 0.00153 0.00085 0.00236 0.01338 D15 -3.11599 0.00007 0.00095 0.00197 0.00293 -3.11305 D16 3.13782 -0.00002 0.00135 -0.00098 0.00029 3.13811 D17 0.01081 -0.00001 0.00077 0.00013 0.00086 0.01168 D18 -0.00302 -0.00005 -0.00193 -0.00088 -0.00281 -0.00582 D19 3.04890 -0.00017 0.00233 -0.00548 -0.00320 3.04569 D20 -3.12990 0.00003 -0.00166 0.00093 -0.00076 -3.13065 D21 -0.07798 -0.00008 0.00261 -0.00367 -0.00115 -0.07913 D22 -0.00760 -0.00004 0.00006 0.00019 0.00023 -0.00737 D23 -3.10175 0.00010 -0.00084 0.00198 0.00115 -3.10060 D24 3.11984 -0.00004 0.00057 -0.00090 -0.00035 3.11949 D25 0.02570 0.00010 -0.00033 0.00090 0.00057 0.02627 D26 -1.79104 -0.00012 -0.00033 -0.00918 -0.00951 -1.80056 D27 1.32335 -0.00015 0.00347 -0.01134 -0.00792 1.31542 D28 2.36092 -0.00014 -0.00015 -0.00872 -0.00885 2.35207 D29 -0.80788 -0.00017 0.00365 -0.01088 -0.00726 -0.81514 D30 0.32743 -0.00004 -0.00029 -0.00876 -0.00898 0.31845 D31 -2.84136 -0.00006 0.00351 -0.01092 -0.00739 -2.84876 D32 3.13120 0.00014 -0.00041 -0.00102 -0.00143 3.12977 D33 -0.00870 -0.00011 -0.00280 -0.00858 -0.01138 -0.02008 D34 -1.03872 0.00012 0.00023 -0.00037 -0.00014 -1.03886 D35 2.10457 -0.00013 -0.00216 -0.00793 -0.01010 2.09447 D36 1.00846 0.00002 -0.00052 -0.00147 -0.00198 1.00648 D37 -2.13144 -0.00023 -0.00291 -0.00903 -0.01194 -2.14338 D38 3.08039 -0.00008 -0.00328 -0.00949 -0.01277 3.06762 D39 0.99380 -0.00006 -0.00405 -0.00972 -0.01376 0.98004 D40 -1.11057 -0.00018 -0.00306 -0.00956 -0.01263 -1.12320 D41 -0.00834 0.00001 0.00083 -0.00012 0.00070 -0.00764 D42 -3.13360 -0.00005 -0.00149 0.00039 -0.00109 -3.13470 D43 -3.05610 0.00010 -0.00342 0.00475 0.00128 -3.05482 D44 0.10182 0.00004 -0.00573 0.00526 -0.00051 0.10131 D45 1.14648 -0.00044 -0.00789 -0.01992 -0.02783 1.11865 D46 -1.93126 -0.00044 -0.00617 -0.02311 -0.02928 -1.96055 D47 -2.08836 -0.00055 -0.00361 -0.02472 -0.02832 -2.11669 D48 1.11708 -0.00055 -0.00189 -0.02791 -0.02977 1.08730 D49 -0.00363 -0.00001 -0.00112 -0.00117 -0.00229 -0.00592 D50 -3.13400 0.00022 0.00042 0.00144 0.00187 -3.13213 D51 3.08964 -0.00018 -0.00019 -0.00296 -0.00316 3.08649 D52 -0.04072 0.00005 0.00134 -0.00035 0.00100 -0.03973 D53 -1.70232 0.00009 0.01076 0.01144 0.02220 -1.68012 D54 1.48728 0.00026 0.00985 0.01325 0.02309 1.51038 D55 0.01166 0.00002 0.00068 0.00114 0.00182 0.01348 D56 -3.14147 -0.00021 -0.00093 -0.00154 -0.00245 3.13927 D57 3.13691 0.00009 0.00303 0.00063 0.00363 3.14054 D58 -0.01622 -0.00014 0.00142 -0.00205 -0.00063 -0.01685 D59 -2.78888 0.00010 0.01570 0.02547 0.04119 -2.74768 D60 0.28660 0.00012 0.01386 0.02885 0.04276 0.32935 D61 0.37830 0.00013 0.01225 0.02749 0.03970 0.41800 D62 -2.82941 0.00014 0.01041 0.03087 0.04126 -2.78815 D63 -3.13643 -0.00015 -0.00146 -0.00447 -0.00593 3.14082 D64 0.00352 0.00009 0.00086 0.00283 0.00369 0.00721 Item Value Threshold Converged? Maximum Force 0.002604 0.002500 NO RMS Force 0.000347 0.001667 YES Maximum Displacement 0.115064 0.010000 NO RMS Displacement 0.035051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.471098 0.000000 3 C 4.355636 4.285626 0.000000 4 C 5.281897 5.664324 1.390630 0.000000 5 C 1.539936 2.507422 3.428256 4.528945 0.000000 6 C 6.903079 8.464612 4.473684 3.243858 6.725046 7 C 3.640346 3.772111 1.399469 2.429936 3.053275 8 C 5.577860 6.472017 2.411695 1.394275 5.185795 9 C 4.061257 4.903863 2.412363 2.796164 3.966776 10 C 5.037173 6.154774 2.788631 2.422959 4.949513 11 C 2.541228 1.341079 3.205638 4.540377 1.513017 12 C 8.407983 9.913388 5.804995 4.477821 8.208681 13 C 3.319964 2.426570 2.505993 3.799403 2.622529 14 O 8.815762 10.666828 6.732606 5.468510 8.741625 15 O 9.268469 10.468397 6.237918 4.868780 8.969204 16 O 4.282209 2.789750 3.367464 4.578872 3.720540 17 O 6.777250 7.818191 3.657411 2.385915 6.436159 18 Cl 4.158294 5.196444 4.024478 4.543257 4.548619 19 Cl 6.128222 7.632629 4.529206 4.014050 6.369191 20 H 1.095613 4.396363 4.896136 5.632522 2.181637 21 H 1.095329 3.366992 5.210896 6.241862 2.182379 22 H 1.095549 3.909970 4.094800 4.912564 2.194825 23 H 4.377148 1.084709 4.639136 6.026217 3.496803 24 H 3.674368 1.086011 5.083547 6.427698 2.752908 25 H 4.552118 3.869918 1.085794 2.147158 3.320347 26 H 6.064275 6.295473 2.163949 1.084408 5.177633 27 H 2.161102 3.290262 2.728156 3.648090 1.095916 28 H 2.164848 2.619874 4.220210 5.303256 1.096428 29 H 6.520349 8.125476 4.254988 3.088637 6.247417 30 H 6.601638 8.521099 4.822398 3.783517 6.670680 31 H 9.785478 11.568797 7.555423 6.246263 9.684976 6 7 8 9 10 6 C 0.000000 7 C 4.985016 0.000000 8 C 2.355627 2.811143 0.000000 9 C 4.453592 1.401656 2.430631 0.000000 10 C 3.192157 2.434698 1.406086 1.404091 0.000000 11 C 7.182525 2.604339 5.252692 3.710385 4.916138 12 C 1.516640 6.405237 3.651652 5.852959 4.519615 13 C 6.489581 1.520804 4.327818 2.565578 3.847183 14 O 2.345581 7.303781 4.692711 6.739791 5.455295 15 O 2.436395 6.890457 4.082984 6.353782 5.000384 16 O 7.274443 2.365063 5.000849 3.096771 4.395171 17 O 1.419142 4.181745 1.371519 3.689954 2.416302 18 Cl 5.791912 2.729878 4.038608 1.747104 2.731429 19 Cl 3.423949 4.048321 2.713917 2.748312 1.740885 20 H 6.856051 4.373538 5.880923 4.693869 5.449436 21 H 7.951386 4.372037 6.541271 4.793040 5.894930 22 H 6.331659 3.158436 4.968141 3.244832 4.222852 23 H 8.952289 4.066750 6.811860 5.159830 6.447752 24 H 9.155244 4.690261 7.293162 5.823570 7.036052 25 H 5.297943 2.148750 3.394179 3.394373 3.874410 26 H 3.325216 3.418721 2.136833 3.880251 3.397209 27 H 5.773810 2.709355 4.367023 3.623843 4.356906 28 H 7.513922 4.048699 6.091279 5.042490 5.979788 29 H 1.099157 4.936868 2.633704 4.663937 3.610731 30 H 1.097547 5.049947 2.698074 4.292001 3.048983 31 H 3.185559 8.167256 5.480976 7.594998 6.273517 11 12 13 14 15 11 C 0.000000 12 C 8.651889 0.000000 13 C 1.507875 7.920665 0.000000 14 O 9.377540 1.358756 8.792619 0.000000 15 O 9.254998 1.203658 8.401726 2.263649 0.000000 16 O 2.391645 8.648191 1.218200 9.611297 9.014452 17 O 6.598916 2.382722 5.696295 3.568598 2.714221 18 Cl 4.177127 7.142681 3.104714 7.936373 7.660092 19 Cl 6.401038 4.437703 5.310849 5.250984 4.879241 20 H 3.486997 8.318528 4.291462 8.561633 9.273967 21 H 2.807076 9.460408 3.718464 9.876337 10.305366 22 H 2.817616 7.838618 3.071008 8.296388 8.672958 23 H 2.111945 10.368937 2.605139 11.220388 10.825412 24 H 2.122674 10.607096 3.443592 11.277647 11.219464 25 H 3.013464 6.564629 2.676197 7.458943 6.967274 26 H 5.259883 4.316079 4.667288 5.291995 4.611275 27 H 2.154773 7.230121 2.825412 7.754447 7.998521 28 H 2.137387 8.962302 3.504543 9.428023 9.742439 29 H 6.860868 2.140463 6.378275 2.597064 3.119413 30 H 7.198281 2.139584 6.514483 2.582518 3.131908 31 H 10.290469 1.881741 9.668776 0.974169 2.307123 16 17 18 19 20 16 O 0.000000 17 O 6.331703 0.000000 18 Cl 3.234309 5.145986 0.000000 19 Cl 5.693833 2.969689 3.180556 0.000000 20 H 5.320420 6.952870 4.887145 6.437305 0.000000 21 H 4.467318 7.776063 4.573082 6.911406 1.775177 22 H 3.953276 6.159433 3.154357 5.163978 1.771596 23 H 2.476532 8.161104 5.344167 7.892982 5.367920 24 H 3.870751 8.614592 6.104498 8.515199 4.443175 25 H 3.523936 4.530218 4.878375 5.614942 5.099079 26 H 5.444416 2.594278 5.627313 4.850569 6.322488 27 H 4.033283 5.544050 4.577581 5.849008 2.485049 28 H 4.519718 7.293681 5.628616 7.422461 2.501597 29 H 7.292607 2.086510 6.105312 4.188422 6.372568 30 H 7.294674 2.090117 5.373216 2.882836 6.505938 31 H 10.452572 4.257425 8.786750 5.978864 9.533873 21 22 23 24 25 21 H 0.000000 22 H 1.767996 0.000000 23 H 4.214687 4.648223 0.000000 24 H 3.418136 4.357876 1.857415 0.000000 25 H 5.332668 4.537453 4.231735 4.565742 0.000000 26 H 7.046139 5.814038 6.668477 6.977387 2.494666 27 H 3.075458 2.540266 4.193092 3.624159 2.680591 28 H 2.515906 3.087461 3.698011 2.423412 3.881181 29 H 7.603309 6.105926 8.707172 8.716802 4.931212 30 H 7.614975 5.935986 9.039278 9.207802 5.738043 31 H 10.846749 9.260359 12.096770 12.190982 8.260292 26 27 28 29 30 26 H 0.000000 27 H 4.217970 0.000000 28 H 5.803170 1.756006 0.000000 29 H 3.001595 5.228037 6.922423 0.000000 30 H 4.108264 5.806527 7.511577 1.774971 0.000000 31 H 5.987994 8.686638 10.363454 3.482658 3.472559 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271982 -0.804185 2.458907 2 6 0 -5.066153 -1.398686 -0.452457 3 6 0 -0.832747 -1.311845 -1.113764 4 6 0 0.556658 -1.365701 -1.136180 5 6 0 -3.268033 -1.765772 1.256104 6 6 0 3.326039 -0.734706 0.430660 7 6 0 -1.505359 -0.171380 -0.660503 8 6 0 1.303658 -0.277362 -0.687280 9 6 0 -0.754983 0.926501 -0.217518 10 6 0 0.648194 0.875949 -0.221109 11 6 0 -3.832557 -1.134360 0.002369 12 6 0 4.813023 -0.839429 0.151176 13 6 0 -3.020773 -0.135682 -0.783339 14 8 0 5.456084 -1.213722 1.288099 15 8 0 5.365064 -0.638916 -0.899461 16 8 0 -3.532083 0.651405 -1.559914 17 8 0 2.672227 -0.328129 -0.761476 18 17 0 -1.570243 2.358527 0.363019 19 17 0 1.607192 2.224464 0.319735 20 1 0 -2.854279 -1.293884 3.345522 21 1 0 -4.292328 -0.482460 2.693709 22 1 0 -2.678602 0.094977 2.259818 23 1 0 -5.448287 -0.901644 -1.337622 24 1 0 -5.717183 -2.110028 0.047115 25 1 0 -1.410247 -2.160602 -1.467395 26 1 0 1.082879 -2.236740 -1.510779 27 1 0 -2.243326 -2.112172 1.079995 28 1 0 -3.858488 -2.655982 1.503175 29 1 0 2.960375 -1.713465 0.771931 30 1 0 3.168873 -0.015321 1.244536 31 1 0 6.402246 -1.268690 1.062796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5748556 0.1570577 0.1427464 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1662.4297793758 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85489694 A.U. after 12 cycles Convg = 0.7301D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001585503 RMS 0.000279097 Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00200 0.00238 0.01050 0.01516 0.01692 Eigenvalues --- 0.01780 0.01797 0.01838 0.01914 0.01960 Eigenvalues --- 0.01982 0.01988 0.02022 0.02043 0.02271 Eigenvalues --- 0.02395 0.02593 0.02708 0.02721 0.03537 Eigenvalues --- 0.03977 0.04022 0.04330 0.05390 0.05479 Eigenvalues --- 0.05510 0.07120 0.08075 0.09526 0.11510 Eigenvalues --- 0.13016 0.14128 0.15988 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16021 0.16085 0.16650 Eigenvalues --- 0.21544 0.22235 0.22453 0.22675 0.24528 Eigenvalues --- 0.24577 0.24943 0.24991 0.24993 0.24998 Eigenvalues --- 0.25002 0.25088 0.25150 0.25690 0.26850 Eigenvalues --- 0.28120 0.29109 0.34126 0.34312 0.34446 Eigenvalues --- 0.34512 0.34602 0.34833 0.34884 0.35114 Eigenvalues --- 0.35280 0.35861 0.38472 0.39673 0.40308 Eigenvalues --- 0.41158 0.42464 0.43862 0.43886 0.44214 Eigenvalues --- 0.44833 0.44992 0.46223 0.49016 0.52584 Eigenvalues --- 0.54460 0.55492 0.68793 0.78509 0.86930 Eigenvalues --- 0.93280 0.995521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.95637 -0.42799 -1.12140 0.38069 0.05390 DIIS coeff's: 0.17063 0.02512 -0.01890 -0.01843 Cosine: 0.869 > 0.500 Length: 1.222 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06396942 RMS(Int)= 0.00084444 Iteration 2 RMS(Cart)= 0.00256282 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91006 0.00005 0.00051 0.00020 0.00071 2.91077 R2 2.07041 0.00004 -0.00013 0.00012 -0.00001 2.07039 R3 2.06987 -0.00001 0.00030 -0.00030 -0.00000 2.06987 R4 2.07029 -0.00002 0.00044 -0.00008 0.00036 2.07065 R5 2.53427 0.00013 0.00002 0.00025 0.00027 2.53454 R6 2.04980 0.00056 -0.00163 -0.00030 -0.00194 2.04787 R7 2.05226 0.00066 -0.00159 0.00000 -0.00159 2.05068 R8 2.62791 -0.00005 -0.00028 0.00023 -0.00004 2.62787 R9 2.64461 -0.00012 -0.00023 0.00041 0.00019 2.64480 R10 2.05185 0.00049 -0.00076 -0.00001 -0.00077 2.05108 R11 2.63480 -0.00009 -0.00044 -0.00006 -0.00050 2.63429 R12 2.04923 0.00052 -0.00049 0.00011 -0.00038 2.04886 R13 2.85919 0.00058 -0.00130 0.00084 -0.00046 2.85873 R14 2.07098 0.00019 0.00039 0.00038 0.00077 2.07175 R15 2.07195 -0.00005 0.00032 -0.00033 -0.00001 2.07194 R16 2.86604 0.00076 -0.00291 0.00150 -0.00140 2.86463 R17 2.68179 -0.00006 -0.00462 0.00057 -0.00405 2.67773 R18 2.07711 0.00009 0.00080 -0.00023 0.00056 2.07767 R19 2.07406 0.00003 0.00105 -0.00022 0.00083 2.07489 R20 2.64875 0.00053 0.00023 0.00198 0.00221 2.65095 R21 2.87390 -0.00087 -0.00647 -0.00184 -0.00832 2.86558 R22 2.65712 0.00015 0.00127 0.00029 0.00155 2.65867 R23 2.59179 -0.00009 -0.00398 0.00034 -0.00364 2.58815 R24 2.65335 -0.00024 0.00038 -0.00063 -0.00025 2.65310 R25 3.30155 0.00007 -0.00190 -0.00004 -0.00194 3.29961 R26 3.28980 0.00063 -0.00296 0.00160 -0.00136 3.28843 R27 2.84947 -0.00022 -0.00632 -0.00036 -0.00668 2.84279 R28 2.56768 -0.00159 -0.00546 -0.00120 -0.00666 2.56102 R29 2.27458 0.00016 0.00073 0.00014 0.00086 2.27545 R30 2.30206 0.00021 0.00233 -0.00108 0.00125 2.30331 R31 1.84091 0.00129 -0.00286 0.00069 -0.00216 1.83875 A1 1.93050 -0.00004 -0.00080 -0.00027 -0.00108 1.92943 A2 1.93182 0.00011 -0.00072 0.00155 0.00083 1.93265 A3 1.94891 -0.00004 0.00060 -0.00123 -0.00064 1.94827 A4 1.88910 -0.00002 0.00016 0.00004 0.00020 1.88930 A5 1.88326 -0.00001 0.00020 -0.00072 -0.00053 1.88273 A6 1.87804 0.00000 0.00062 0.00064 0.00127 1.87931 A7 2.10656 -0.00012 0.00217 -0.00104 0.00113 2.10769 A8 2.12294 -0.00003 -0.00045 0.00065 0.00019 2.12313 A9 2.05368 0.00015 -0.00172 0.00040 -0.00132 2.05236 A10 2.11411 0.00009 0.00128 -0.00008 0.00115 2.11526 A11 2.08964 0.00007 -0.00054 0.00087 0.00035 2.08999 A12 2.07931 -0.00017 -0.00081 -0.00077 -0.00156 2.07775 A13 2.09425 0.00013 -0.00076 0.00027 -0.00054 2.09370 A14 2.11942 0.00007 -0.00172 0.00076 -0.00093 2.11848 A15 2.06943 -0.00019 0.00247 -0.00102 0.00147 2.07090 A16 1.96674 0.00022 -0.00017 -0.00082 -0.00100 1.96574 A17 1.90211 -0.00017 -0.00058 -0.00077 -0.00133 1.90078 A18 1.90668 0.00014 -0.00127 0.00271 0.00136 1.90804 A19 1.92583 0.00001 0.00178 -0.00178 0.00003 1.92586 A20 1.90141 -0.00032 0.00186 -0.00130 0.00056 1.90197 A21 1.85783 0.00011 -0.00169 0.00220 0.00048 1.85831 A22 1.89303 -0.00040 0.00190 -0.00072 0.00119 1.89422 A23 1.89853 -0.00001 -0.00026 -0.00114 -0.00140 1.89714 A24 1.89896 0.00018 -0.00013 0.00105 0.00092 1.89988 A25 1.94192 0.00019 0.00147 0.00032 0.00179 1.94371 A26 1.94891 0.00015 0.00055 -0.00020 0.00034 1.94925 A27 1.88155 -0.00011 -0.00356 0.00068 -0.00291 1.87864 A28 2.07530 -0.00015 -0.00006 -0.00030 -0.00041 2.07489 A29 2.06222 0.00039 -0.00153 -0.00031 -0.00181 2.06041 A30 2.14194 -0.00025 0.00158 0.00062 0.00222 2.14416 A31 2.09121 -0.00017 0.00006 -0.00006 -0.00009 2.09113 A32 2.08094 -0.00009 0.00278 -0.00035 0.00244 2.08338 A33 2.11000 0.00026 -0.00273 0.00041 -0.00231 2.10769 A34 2.10133 -0.00008 -0.00076 -0.00022 -0.00104 2.10029 A35 2.09119 0.00019 0.00264 0.00056 0.00323 2.09442 A36 2.09058 -0.00012 -0.00190 -0.00048 -0.00235 2.08822 A37 2.09006 0.00018 0.00050 0.00037 0.00085 2.09090 A38 2.07324 0.00002 -0.00159 0.00054 -0.00096 2.07227 A39 2.11979 -0.00020 0.00090 -0.00084 0.00014 2.11993 A40 2.14359 -0.00010 -0.00062 0.00091 0.00030 2.14389 A41 2.03648 -0.00009 0.00029 0.00135 0.00166 2.03814 A42 2.10285 0.00019 0.00027 -0.00230 -0.00201 2.10084 A43 1.90588 -0.00015 0.00268 -0.00004 0.00264 1.90851 A44 2.21307 -0.00006 -0.00071 -0.00040 -0.00111 2.21196 A45 2.16421 0.00021 -0.00200 0.00050 -0.00150 2.16271 A46 2.07011 -0.00036 0.00032 -0.00363 -0.00324 2.06686 A47 2.07704 0.00055 0.00107 0.00307 0.00420 2.08123 A48 2.13427 -0.00020 -0.00181 0.00069 -0.00106 2.13321 A49 1.85635 -0.00034 -0.00398 0.00259 -0.00139 1.85496 A50 2.00962 0.00022 0.00038 0.00143 0.00180 2.01143 D1 -3.13851 -0.00006 -0.01121 0.00586 -0.00536 3.13931 D2 -0.99463 -0.00001 -0.00940 0.00246 -0.00695 -1.00158 D3 1.02866 0.00011 -0.01255 0.00616 -0.00637 1.02229 D4 1.05098 -0.00007 -0.01041 0.00498 -0.00544 1.04553 D5 -3.08832 -0.00003 -0.00861 0.00158 -0.00703 -3.09536 D6 -1.06504 0.00010 -0.01175 0.00528 -0.00645 -1.07149 D7 -1.04092 -0.00013 -0.01110 0.00394 -0.00718 -1.04809 D8 1.10297 -0.00008 -0.00930 0.00054 -0.00877 1.09420 D9 3.12626 0.00004 -0.01245 0.00424 -0.00819 3.11807 D10 3.10641 -0.00004 -0.00226 -0.00042 -0.00272 3.10369 D11 -0.01047 0.00004 -0.00149 0.00103 -0.00042 -0.01089 D12 -0.03244 -0.00001 -0.00070 -0.00328 -0.00402 -0.03646 D13 3.13385 0.00007 0.00007 -0.00183 -0.00172 3.13214 D14 0.01338 0.00004 0.00292 0.00166 0.00457 0.01796 D15 -3.11305 0.00004 0.00384 0.00076 0.00461 -3.10845 D16 3.13811 -0.00001 -0.00139 0.00247 0.00104 3.13915 D17 0.01168 -0.00001 -0.00048 0.00157 0.00107 0.01275 D18 -0.00582 -0.00004 -0.00407 -0.00125 -0.00532 -0.01114 D19 3.04569 -0.00010 -0.00434 -0.00094 -0.00527 3.04042 D20 -3.13065 0.00001 0.00028 -0.00207 -0.00183 -3.13248 D21 -0.07913 -0.00005 0.00000 -0.00176 -0.00178 -0.08091 D22 -0.00737 -0.00001 0.00160 -0.00118 0.00038 -0.00700 D23 -3.10060 0.00005 0.00058 -0.00110 -0.00049 -3.10109 D24 3.11949 -0.00001 0.00065 -0.00029 0.00032 3.11982 D25 0.02627 0.00005 -0.00037 -0.00021 -0.00054 0.02572 D26 -1.80056 -0.00015 -0.01345 -0.01810 -0.03159 -1.83215 D27 1.31542 -0.00023 -0.01431 -0.01955 -0.03392 1.28150 D28 2.35207 -0.00010 -0.01399 -0.01524 -0.02920 2.32286 D29 -0.81514 -0.00018 -0.01484 -0.01669 -0.03153 -0.84667 D30 0.31845 -0.00006 -0.01406 -0.01612 -0.03013 0.28832 D31 -2.84876 -0.00014 -0.01491 -0.01757 -0.03245 -2.88121 D32 3.12977 -0.00013 -0.00746 -0.01049 -0.01796 3.11181 D33 -0.02008 0.00008 -0.01128 -0.00255 -0.01383 -0.03391 D34 -1.03886 -0.00014 -0.00470 -0.01121 -0.01591 -1.05478 D35 2.09447 0.00007 -0.00851 -0.00326 -0.01178 2.08269 D36 1.00648 -0.00018 -0.00921 -0.01045 -0.01965 0.98683 D37 -2.14338 0.00003 -0.01302 -0.00250 -0.01552 -2.15889 D38 3.06762 -0.00016 -0.01798 -0.01173 -0.02972 3.03790 D39 0.98004 -0.00000 -0.01979 -0.01007 -0.02984 0.95020 D40 -1.12320 -0.00010 -0.01656 -0.01102 -0.02759 -1.15079 D41 -0.00764 0.00001 0.00080 0.00038 0.00116 -0.00648 D42 -3.13470 0.00012 0.00045 0.01076 0.01122 -3.12348 D43 -3.05482 0.00004 0.00124 0.00011 0.00134 -3.05348 D44 0.10131 0.00016 0.00088 0.01049 0.01140 0.11270 D45 1.11865 -0.00048 -0.04628 -0.03275 -0.07907 1.03958 D46 -1.96055 -0.00037 -0.04219 -0.03503 -0.07722 -2.03777 D47 -2.11669 -0.00054 -0.04670 -0.03248 -0.07917 -2.19586 D48 1.08730 -0.00043 -0.04261 -0.03476 -0.07733 1.00997 D49 -0.00592 -0.00002 -0.00478 0.00033 -0.00445 -0.01037 D50 -3.13213 -0.00002 -0.00116 -0.00539 -0.00657 -3.13870 D51 3.08649 -0.00009 -0.00370 0.00022 -0.00343 3.08305 D52 -0.03973 -0.00009 -0.00008 -0.00550 -0.00556 -0.04528 D53 -1.68012 -0.00015 0.02673 0.01130 0.03803 -1.64209 D54 1.51038 -0.00007 0.02571 0.01139 0.03709 1.54747 D55 0.01348 0.00002 0.00356 0.00007 0.00366 0.01714 D56 3.13927 0.00002 -0.00013 0.00596 0.00583 -3.13808 D57 3.14054 -0.00009 0.00395 -0.01030 -0.00631 3.13423 D58 -0.01685 -0.00009 0.00026 -0.00441 -0.00414 -0.02099 D59 -2.74768 0.00004 0.05538 0.02610 0.08153 -2.66615 D60 0.32935 -0.00005 0.05121 0.02854 0.07982 0.40918 D61 0.41800 0.00012 0.05634 0.02747 0.08374 0.50174 D62 -2.78815 0.00003 0.05217 0.02991 0.08203 -2.70612 D63 3.14082 0.00009 -0.00325 0.00296 -0.00030 3.14052 D64 0.00721 -0.00011 0.00042 -0.00471 -0.00429 0.00292 Item Value Threshold Converged? Maximum Force 0.001586 0.002500 YES RMS Force 0.000279 0.001667 YES Maximum Displacement 0.204589 0.010000 NO RMS Displacement 0.064517 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.484731 0.000000 3 C 4.353145 4.209217 0.000000 4 C 5.307852 5.590917 1.390608 0.000000 5 C 1.540312 2.507533 3.403738 4.518703 0.000000 6 C 6.990778 8.428888 4.459480 3.225403 6.748375 7 C 3.659214 3.750029 1.399568 2.430792 3.061937 8 C 5.640604 6.431726 2.411068 1.394008 5.203326 9 C 4.130449 4.919072 2.413161 2.797732 4.008379 10 C 5.119086 6.151862 2.788005 2.423379 4.987776 11 C 2.540496 1.341223 3.158482 4.502175 1.512774 12 C 8.494461 9.860113 5.784242 4.453033 8.222745 13 C 3.296491 2.424851 2.500889 3.794631 2.617747 14 O 8.914859 10.628083 6.710962 5.442691 8.764832 15 O 9.345470 10.395189 6.215263 4.843056 8.972902 16 O 4.222693 2.800167 3.393030 4.599161 3.705165 17 O 6.847466 7.771202 3.656264 2.385730 6.453799 18 Cl 4.241735 5.272588 4.025872 4.543730 4.610741 19 Cl 6.234269 7.654059 4.527846 4.013168 6.421938 20 H 1.095606 4.405137 4.906392 5.676105 2.181185 21 H 1.095329 3.387574 5.197187 6.257509 2.183310 22 H 1.095739 3.928644 4.103971 4.952838 2.194849 23 H 4.385991 1.083685 4.561463 5.945665 3.496253 24 H 3.700505 1.085171 4.996180 6.341847 2.753144 25 H 4.511196 3.751836 1.085385 2.147015 3.260494 26 H 6.078059 6.197594 2.163208 1.084209 5.152641 27 H 2.160753 3.283276 2.715757 3.643515 1.096325 28 H 2.166179 2.616604 4.186090 5.279478 1.096423 29 H 6.587640 8.066909 4.222487 3.053721 6.251284 30 H 6.718956 8.530491 4.823881 3.778333 6.722002 31 H 9.881435 11.518073 7.529002 6.215987 9.701521 6 7 8 9 10 6 C 0.000000 7 C 4.984869 0.000000 8 C 2.353534 2.811805 0.000000 9 C 4.465460 1.402825 2.431824 0.000000 10 C 3.207352 2.434868 1.406907 1.403958 0.000000 11 C 7.172714 2.595011 5.238787 3.731531 4.926174 12 C 1.515898 6.401803 3.647890 5.865571 4.536644 13 C 6.485151 1.516402 4.323752 2.564232 3.844192 14 O 2.344352 7.302399 4.688755 6.756048 5.474047 15 O 2.435441 6.883295 4.077561 6.362185 5.014085 16 O 7.273877 2.364548 5.004095 3.072454 4.379838 17 O 1.416996 4.180459 1.369591 3.687936 2.413763 18 Cl 5.806920 2.732443 4.037420 1.746080 2.728565 19 Cl 3.452600 4.048265 2.713192 2.747660 1.740165 20 H 6.971460 4.400351 5.963933 4.770389 5.547253 21 H 8.040528 4.382216 6.597711 4.858840 5.974420 22 H 6.433217 3.181703 5.044705 3.323298 4.317698 23 H 8.903408 4.039203 6.759369 5.163648 6.431526 24 H 9.115484 4.667896 7.248882 5.845263 7.037784 25 H 5.277757 2.147539 3.393402 3.394345 3.873378 26 H 3.296635 3.418778 2.137346 3.881609 3.398138 27 H 5.781580 2.722250 4.380095 3.654283 4.382903 28 H 7.525638 4.053401 6.098273 5.080075 6.011867 29 H 1.099455 4.921067 2.622201 4.663635 3.615727 30 H 1.097986 5.069465 2.708805 4.325582 3.083897 31 H 3.182442 8.162058 5.474038 7.608911 6.290381 11 12 13 14 15 11 C 0.000000 12 C 8.631101 0.000000 13 C 1.504342 7.911978 0.000000 14 O 9.366573 1.355233 8.787031 0.000000 15 O 9.221633 1.204116 8.388121 2.259985 0.000000 16 O 2.388329 8.647975 1.218860 9.609568 9.014700 17 O 6.582144 2.381419 5.690193 3.564829 2.713261 18 Cl 4.234873 7.163385 3.111559 7.962305 7.677651 19 Cl 6.426485 4.478004 5.309229 5.293397 4.917659 20 H 3.485935 8.434586 4.273776 8.692269 9.380596 21 H 2.804512 9.549745 3.684759 9.983216 10.382393 22 H 2.819394 7.942962 3.044229 8.409383 8.771716 23 H 2.111884 10.301242 2.606000 11.167336 10.736154 24 H 2.122209 10.545908 3.440615 11.233775 11.134545 25 H 2.935047 6.534850 2.669804 7.426584 6.935797 26 H 5.207290 4.276255 4.661113 5.249578 4.571237 27 H 2.154890 7.228570 2.831898 7.756737 7.991110 28 H 2.137584 8.960776 3.503774 9.438091 9.727218 29 H 6.830474 2.139003 6.356999 2.603033 3.114638 30 H 7.222389 2.139938 6.532113 2.575072 3.136307 31 H 10.271468 1.876919 9.658765 0.973024 2.300786 16 17 18 19 20 16 O 0.000000 17 O 6.333536 0.000000 18 Cl 3.187740 5.140494 0.000000 19 Cl 5.667737 2.965181 3.176256 0.000000 20 H 5.267848 7.048029 4.967314 6.561310 0.000000 21 H 4.386640 7.841653 4.667371 7.023990 1.775297 22 H 3.884099 6.243718 3.239716 5.281477 1.771404 23 H 2.501603 8.099741 5.412475 7.899732 5.373330 24 H 3.877776 8.562224 6.195930 8.547572 4.461613 25 H 3.564272 4.529727 4.879651 5.613196 5.069836 26 H 5.472073 2.597049 5.627612 4.850422 6.355277 27 H 4.038622 5.555775 4.614722 5.879834 2.485980 28 H 4.513343 7.299888 5.694070 7.472328 2.499887 29 H 7.277845 2.086114 6.108993 4.209545 6.470660 30 H 7.307662 2.088820 5.411128 2.932718 6.646979 31 H 10.448791 4.251501 8.812574 6.022687 9.662078 21 22 23 24 25 21 H 0.000000 22 H 1.768968 0.000000 23 H 4.226955 4.663451 0.000000 24 H 3.462039 4.388216 1.855078 0.000000 25 H 5.277501 4.512446 4.121334 4.427015 0.000000 26 H 7.048084 5.844821 6.564337 6.858973 2.493803 27 H 3.075925 2.535995 4.188013 3.611155 2.644409 28 H 2.520508 3.088266 3.694933 2.416523 3.807974 29 H 7.670538 6.184573 8.636437 8.652164 4.890736 30 H 7.740117 6.065610 9.037197 9.218565 5.732352 31 H 10.950655 9.372454 12.030802 12.132980 8.221973 26 27 28 29 30 26 H 0.000000 27 H 4.202557 0.000000 28 H 5.760009 1.756642 0.000000 29 H 2.954924 5.218636 6.915074 0.000000 30 H 4.090308 5.832648 7.553952 1.773680 0.000000 31 H 5.939874 8.683081 10.364697 3.484877 3.466108 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.366790 -0.834440 2.440445 2 6 0 -5.005192 -1.489292 -0.564577 3 6 0 -0.830341 -1.299523 -1.066690 4 6 0 0.558947 -1.353597 -1.094009 5 6 0 -3.287317 -1.792253 1.236767 6 6 0 3.330197 -0.738638 0.437404 7 6 0 -1.502733 -0.151094 -0.633343 8 6 0 1.306851 -0.258357 -0.664651 9 6 0 -0.750989 0.954545 -0.208654 10 6 0 0.651978 0.901954 -0.212757 11 6 0 -3.813734 -1.170242 -0.037780 12 6 0 4.810503 -0.876371 0.141316 13 6 0 -3.013660 -0.119536 -0.758158 14 8 0 5.460855 -1.253068 1.269056 15 8 0 5.353375 -0.692143 -0.917572 16 8 0 -3.533811 0.707232 -1.487212 17 8 0 2.673436 -0.306514 -0.741499 18 17 0 -1.559718 2.392428 0.363398 19 17 0 1.613119 2.254108 0.312656 20 1 0 -2.979942 -1.319038 3.343698 21 1 0 -4.403096 -0.534203 2.629315 22 1 0 -2.782080 0.076612 2.270905 23 1 0 -5.364691 -0.997230 -1.460684 24 1 0 -5.643384 -2.242749 -0.114456 25 1 0 -1.409269 -2.153437 -1.403934 26 1 0 1.082765 -2.230444 -1.457687 27 1 0 -2.246593 -2.110384 1.104040 28 1 0 -3.863997 -2.698696 1.455728 29 1 0 2.946441 -1.711729 0.775970 30 1 0 3.197948 -0.024177 1.260586 31 1 0 6.400904 -1.328625 1.029526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5663883 0.1575441 0.1419183 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1661.3477506457 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85502440 A.U. after 13 cycles Convg = 0.5329D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002437744 RMS 0.000404045 Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.56D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00181 0.00238 0.01001 0.01499 0.01524 Eigenvalues --- 0.01780 0.01800 0.01841 0.01909 0.01958 Eigenvalues --- 0.01981 0.01986 0.02024 0.02042 0.02257 Eigenvalues --- 0.02394 0.02654 0.02708 0.02739 0.03466 Eigenvalues --- 0.03977 0.04016 0.04337 0.05394 0.05478 Eigenvalues --- 0.05511 0.07102 0.08120 0.09506 0.11515 Eigenvalues --- 0.12965 0.14151 0.15987 0.15994 0.15999 Eigenvalues --- 0.16001 0.16005 0.16021 0.16088 0.16583 Eigenvalues --- 0.21795 0.22291 0.22380 0.22826 0.24527 Eigenvalues --- 0.24610 0.24932 0.24971 0.24993 0.24998 Eigenvalues --- 0.25003 0.25066 0.25142 0.25615 0.26641 Eigenvalues --- 0.28118 0.29301 0.34125 0.34337 0.34510 Eigenvalues --- 0.34529 0.34603 0.34828 0.34925 0.35165 Eigenvalues --- 0.35272 0.35794 0.38956 0.39468 0.40098 Eigenvalues --- 0.42325 0.43353 0.43858 0.43993 0.44217 Eigenvalues --- 0.44771 0.45092 0.47588 0.49011 0.54256 Eigenvalues --- 0.55393 0.56755 0.70636 0.81296 0.85092 Eigenvalues --- 0.93272 1.008191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43549 -0.20076 -0.34055 -0.22877 0.27107 DIIS coeff's: 0.07591 -0.03249 0.01803 0.03152 -0.02946 Cosine: 0.905 > 0.500 Length: 1.613 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03516895 RMS(Int)= 0.00034249 Iteration 2 RMS(Cart)= 0.00065127 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91077 -0.00016 0.00067 -0.00112 -0.00046 2.91031 R2 2.07039 0.00003 0.00010 -0.00005 0.00005 2.07045 R3 2.06987 -0.00005 0.00008 -0.00027 -0.00019 2.06968 R4 2.07065 -0.00001 0.00014 -0.00008 0.00007 2.07072 R5 2.53454 -0.00010 0.00038 -0.00061 -0.00022 2.53432 R6 2.04787 0.00130 0.00156 -0.00048 0.00108 2.04894 R7 2.05068 0.00128 0.00175 -0.00053 0.00122 2.05189 R8 2.62787 -0.00010 -0.00014 -0.00026 -0.00040 2.62747 R9 2.64480 0.00010 -0.00039 0.00083 0.00043 2.64523 R10 2.05108 0.00073 0.00136 -0.00054 0.00082 2.05190 R11 2.63429 0.00002 -0.00017 -0.00024 -0.00041 2.63388 R12 2.04886 0.00069 0.00151 -0.00053 0.00098 2.04984 R13 2.85873 0.00074 0.00152 0.00021 0.00173 2.86045 R14 2.07175 0.00000 0.00078 -0.00050 0.00028 2.07204 R15 2.07194 -0.00006 -0.00003 -0.00019 -0.00022 2.07172 R16 2.86463 0.00127 0.00119 0.00127 0.00246 2.86709 R17 2.67773 0.00095 -0.00134 0.00101 -0.00033 2.67741 R18 2.07767 0.00005 0.00072 -0.00041 0.00031 2.07798 R19 2.07489 -0.00003 0.00046 -0.00046 0.00000 2.07489 R20 2.65095 0.00054 0.00141 0.00129 0.00270 2.65365 R21 2.86558 0.00069 -0.00346 0.00000 -0.00346 2.86213 R22 2.65867 -0.00043 0.00084 -0.00086 -0.00001 2.65865 R23 2.58815 0.00109 -0.00073 0.00019 -0.00054 2.58761 R24 2.65310 -0.00010 -0.00051 0.00008 -0.00043 2.65267 R25 3.29961 0.00019 -0.00049 -0.00012 -0.00061 3.29900 R26 3.28843 0.00084 0.00089 0.00099 0.00187 3.29031 R27 2.84279 0.00164 -0.00216 0.00225 0.00009 2.84288 R28 2.56102 0.00096 -0.00243 -0.00033 -0.00276 2.55826 R29 2.27545 0.00016 0.00100 -0.00066 0.00033 2.27578 R30 2.30331 -0.00011 0.00151 -0.00108 0.00044 2.30375 R31 1.83875 0.00244 0.00201 -0.00014 0.00187 1.84062 A1 1.92943 0.00007 -0.00082 0.00073 -0.00010 1.92933 A2 1.93265 0.00008 0.00089 0.00012 0.00101 1.93366 A3 1.94827 -0.00008 -0.00004 -0.00099 -0.00104 1.94724 A4 1.88930 -0.00004 -0.00014 0.00035 0.00020 1.88950 A5 1.88273 -0.00001 -0.00069 0.00027 -0.00042 1.88231 A6 1.87931 -0.00002 0.00081 -0.00046 0.00035 1.87966 A7 2.10769 -0.00014 0.00002 -0.00012 -0.00010 2.10759 A8 2.12313 -0.00007 -0.00021 -0.00007 -0.00028 2.12286 A9 2.05236 0.00021 0.00019 0.00018 0.00037 2.05273 A10 2.11526 0.00011 0.00065 0.00075 0.00139 2.11666 A11 2.08999 0.00003 0.00037 -0.00038 -0.00002 2.08997 A12 2.07775 -0.00014 -0.00107 -0.00036 -0.00144 2.07632 A13 2.09370 0.00006 0.00042 -0.00061 -0.00019 2.09352 A14 2.11848 0.00018 -0.00023 0.00093 0.00070 2.11918 A15 2.07090 -0.00024 -0.00019 -0.00033 -0.00052 2.07038 A16 1.96574 -0.00005 0.00108 -0.00193 -0.00085 1.96489 A17 1.90078 -0.00011 -0.00099 -0.00007 -0.00103 1.89975 A18 1.90804 0.00020 0.00074 0.00097 0.00171 1.90975 A19 1.92586 0.00010 0.00087 -0.00019 0.00069 1.92654 A20 1.90197 -0.00021 -0.00194 0.00010 -0.00184 1.90013 A21 1.85831 0.00008 0.00016 0.00132 0.00148 1.85979 A22 1.89422 -0.00031 -0.00092 0.00026 -0.00065 1.89357 A23 1.89714 0.00006 -0.00030 0.00011 -0.00017 1.89696 A24 1.89988 0.00012 0.00040 0.00023 0.00063 1.90051 A25 1.94371 0.00009 0.00126 -0.00076 0.00050 1.94421 A26 1.94925 0.00003 0.00139 -0.00120 0.00019 1.94944 A27 1.87864 0.00001 -0.00187 0.00140 -0.00049 1.87815 A28 2.07489 -0.00027 -0.00072 -0.00064 -0.00133 2.07355 A29 2.06041 0.00041 0.00093 -0.00002 0.00092 2.06133 A30 2.14416 -0.00015 -0.00050 0.00071 0.00022 2.14438 A31 2.09113 -0.00007 -0.00105 0.00051 -0.00052 2.09061 A32 2.08338 0.00019 0.00071 0.00018 0.00090 2.08428 A33 2.10769 -0.00013 0.00020 -0.00058 -0.00037 2.10732 A34 2.10029 -0.00008 -0.00025 -0.00056 -0.00080 2.09948 A35 2.09442 0.00002 0.00129 0.00062 0.00191 2.09633 A36 2.08822 0.00007 -0.00116 -0.00004 -0.00121 2.08702 A37 2.09090 0.00025 0.00085 0.00057 0.00142 2.09233 A38 2.07227 -0.00041 -0.00032 -0.00140 -0.00172 2.07056 A39 2.11993 0.00016 -0.00057 0.00086 0.00030 2.12023 A40 2.14389 0.00008 -0.00085 0.00063 -0.00022 2.14367 A41 2.03814 0.00006 -0.00020 0.00166 0.00145 2.03959 A42 2.10084 -0.00015 0.00092 -0.00241 -0.00149 2.09935 A43 1.90851 -0.00043 0.00044 -0.00024 0.00019 1.90871 A44 2.21196 -0.00021 -0.00121 0.00016 -0.00106 2.21089 A45 2.16271 0.00064 0.00077 0.00005 0.00081 2.16351 A46 2.06686 -0.00032 -0.00108 -0.00122 -0.00221 2.06466 A47 2.08123 0.00072 0.00254 0.00173 0.00437 2.08560 A48 2.13321 -0.00040 -0.00152 -0.00082 -0.00224 2.13098 A49 1.85496 0.00010 -0.00144 0.00164 0.00020 1.85516 A50 2.01143 -0.00002 0.00182 -0.00013 0.00168 2.01311 D1 3.13931 -0.00004 -0.00762 0.00681 -0.00081 3.13850 D2 -1.00158 -0.00002 -0.00646 0.00521 -0.00125 -1.00283 D3 1.02229 0.00012 -0.00639 0.00728 0.00089 1.02318 D4 1.04553 -0.00009 -0.00748 0.00582 -0.00166 1.04387 D5 -3.09536 -0.00007 -0.00632 0.00423 -0.00209 -3.09745 D6 -1.07149 0.00008 -0.00625 0.00630 0.00004 -1.07145 D7 -1.04809 -0.00006 -0.00908 0.00698 -0.00210 -1.05019 D8 1.09420 -0.00004 -0.00792 0.00539 -0.00253 1.09167 D9 3.11807 0.00010 -0.00785 0.00746 -0.00040 3.11767 D10 3.10369 -0.00006 -0.00260 -0.00126 -0.00389 3.09980 D11 -0.01089 0.00008 0.00129 0.00394 0.00525 -0.00564 D12 -0.03646 0.00003 -0.00292 0.00120 -0.00175 -0.03821 D13 3.13214 0.00018 0.00097 0.00640 0.00739 3.13953 D14 0.01796 -0.00001 0.00230 -0.00157 0.00073 0.01869 D15 -3.10845 0.00002 0.00251 -0.00063 0.00190 -3.10655 D16 3.13915 -0.00005 -0.00137 -0.00137 -0.00274 3.13641 D17 0.01275 -0.00002 -0.00115 -0.00042 -0.00157 0.01118 D18 -0.01114 -0.00002 -0.00191 -0.00000 -0.00192 -0.01306 D19 3.04042 -0.00006 -0.00484 0.00059 -0.00423 3.03619 D20 -3.13248 0.00003 0.00173 -0.00021 0.00151 -3.13097 D21 -0.08091 -0.00002 -0.00120 0.00038 -0.00080 -0.08172 D22 -0.00700 0.00003 -0.00082 0.00196 0.00112 -0.00588 D23 -3.10109 0.00003 0.00146 -0.00083 0.00067 -3.10042 D24 3.11982 -0.00000 -0.00103 0.00105 0.00000 3.11982 D25 0.02572 0.00001 0.00125 -0.00174 -0.00045 0.02527 D26 -1.83215 -0.00016 -0.01663 -0.01473 -0.03138 -1.86353 D27 1.28150 -0.00031 -0.02073 -0.02005 -0.04078 1.24072 D28 2.32286 -0.00006 -0.01679 -0.01316 -0.02995 2.29291 D29 -0.84667 -0.00020 -0.02089 -0.01848 -0.03935 -0.88602 D30 0.28832 -0.00009 -0.01635 -0.01470 -0.03105 0.25727 D31 -2.88121 -0.00024 -0.02044 -0.02002 -0.04045 -2.92166 D32 3.11181 -0.00000 -0.00506 -0.00027 -0.00533 3.10648 D33 -0.03391 -0.00007 -0.00538 -0.00848 -0.01386 -0.04776 D34 -1.05478 -0.00005 -0.00424 -0.00097 -0.00522 -1.06000 D35 2.08269 -0.00011 -0.00456 -0.00918 -0.01375 2.06894 D36 0.98683 0.00007 -0.00644 0.00089 -0.00555 0.98128 D37 -2.15889 -0.00000 -0.00675 -0.00733 -0.01407 -2.17297 D38 3.03790 -0.00006 -0.00959 -0.00718 -0.01679 3.02111 D39 0.95020 0.00000 -0.00945 -0.00703 -0.01646 0.93374 D40 -1.15079 -0.00009 -0.00884 -0.00747 -0.01631 -1.16710 D41 -0.00648 0.00003 0.00011 0.00118 0.00128 -0.00520 D42 -3.12348 0.00007 0.00570 0.00001 0.00572 -3.11776 D43 -3.05348 0.00004 0.00307 0.00060 0.00367 -3.04981 D44 0.11270 0.00009 0.00865 -0.00057 0.00811 0.12081 D45 1.03958 -0.00030 -0.03385 -0.02475 -0.05861 0.98097 D46 -2.03777 -0.00027 -0.03785 -0.01940 -0.05725 -2.09502 D47 -2.19586 -0.00035 -0.03688 -0.02422 -0.06110 -2.25696 D48 1.00997 -0.00033 -0.04088 -0.01887 -0.05975 0.95023 D49 -0.01037 -0.00002 -0.00095 -0.00079 -0.00174 -0.01211 D50 -3.13870 -0.00008 0.00031 -0.00302 -0.00272 -3.14142 D51 3.08305 -0.00002 -0.00335 0.00206 -0.00125 3.08180 D52 -0.04528 -0.00008 -0.00209 -0.00017 -0.00223 -0.04751 D53 -1.64209 -0.00041 0.00437 0.00189 0.00626 -1.63583 D54 1.54747 -0.00041 0.00676 -0.00096 0.00580 1.55327 D55 0.01714 -0.00001 0.00130 -0.00079 0.00053 0.01767 D56 -3.13808 0.00005 0.00002 0.00149 0.00152 -3.13656 D57 3.13423 -0.00005 -0.00426 0.00039 -0.00384 3.13039 D58 -0.02099 0.00001 -0.00553 0.00266 -0.00285 -0.02384 D59 -2.66615 -0.00017 0.01419 0.01503 0.02923 -2.63692 D60 0.40918 -0.00015 0.01848 0.00961 0.02809 0.43727 D61 0.50174 -0.00003 0.01808 0.02005 0.03811 0.53985 D62 -2.70612 -0.00002 0.02236 0.01462 0.03697 -2.66915 D63 3.14052 -0.00005 -0.00103 -0.00470 -0.00574 3.13478 D64 0.00292 0.00002 -0.00073 0.00323 0.00251 0.00543 Item Value Threshold Converged? Maximum Force 0.002438 0.002500 YES RMS Force 0.000404 0.001667 YES Maximum Displacement 0.127001 0.010000 NO RMS Displacement 0.035346 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.498183 0.000000 3 C 4.308193 4.175787 0.000000 4 C 5.275702 5.558667 1.390397 0.000000 5 C 1.540071 2.508099 3.374840 4.500766 0.000000 6 C 7.001365 8.424406 4.458790 3.223863 6.770785 7 C 3.643277 3.741962 1.399798 2.431763 3.067695 8 C 5.639327 6.415891 2.410566 1.393790 5.213961 9 C 4.155413 4.929851 2.413638 2.798619 4.046867 10 C 5.143418 6.153653 2.786820 2.422823 5.021461 11 C 2.540335 1.341106 3.129752 4.479524 1.513688 12 C 8.504023 9.844238 5.778187 4.445372 8.236934 13 C 3.273062 2.425875 2.500182 3.793757 2.617466 14 O 8.932191 10.624879 6.706791 5.436694 8.789413 15 O 9.346379 10.359151 6.200854 4.826948 8.971231 16 O 4.184979 2.804684 3.414458 4.616828 3.698552 17 O 6.849609 7.752453 3.655948 2.385923 6.464647 18 Cl 4.303563 5.313294 4.027167 4.544220 4.675202 19 Cl 6.285976 7.669408 4.527613 4.012747 6.474228 20 H 1.095635 4.415476 4.866646 5.650088 2.180925 21 H 1.095229 3.409505 5.151532 6.223305 2.183751 22 H 1.095775 3.943465 4.046871 4.907085 2.193920 23 H 4.395602 1.084254 4.534405 5.915532 3.497374 24 H 3.724864 1.085814 4.957592 6.304296 2.753384 25 H 4.440899 3.697459 1.085820 2.147170 3.198635 26 H 6.033639 6.154351 2.163864 1.084727 5.120173 27 H 2.159886 3.276501 2.693785 3.632268 1.096475 28 H 2.167139 2.611521 4.168964 5.272268 1.096307 29 H 6.574192 8.054527 4.215317 3.047560 6.257117 30 H 6.761542 8.554360 4.834249 3.785895 6.775887 31 H 9.897161 11.507157 7.521760 6.206911 9.720247 6 7 8 9 10 6 C 0.000000 7 C 4.987987 0.000000 8 C 2.354400 2.813056 0.000000 9 C 4.469254 1.404254 2.432623 0.000000 10 C 3.210918 2.435348 1.406899 1.403730 0.000000 11 C 7.177240 2.591772 5.233729 3.750212 4.937457 12 C 1.517201 6.403408 3.648058 5.872166 4.544645 13 C 6.487117 1.514572 4.322898 2.563999 3.842905 14 O 2.344446 7.305693 4.688985 6.763292 5.481401 15 O 2.436151 6.879902 4.074840 6.368267 5.023627 16 O 7.276238 2.366077 5.008699 3.055763 4.369478 17 O 1.416823 4.181398 1.369304 3.687927 2.413256 18 Cl 5.808498 2.734825 4.036880 1.745756 2.727141 19 Cl 3.455049 4.050205 2.712710 2.748590 1.741156 20 H 6.996013 4.392348 5.973952 4.805739 5.585441 21 H 8.044990 4.357796 6.588962 4.868733 5.985817 22 H 6.424350 3.151749 5.028638 3.337594 4.329724 23 H 8.891471 4.028469 6.737710 5.162837 6.421907 24 H 9.113440 4.661159 7.233339 5.862210 7.045067 25 H 5.277135 2.147214 3.393335 3.395015 3.872618 26 H 3.292811 3.420234 2.137252 3.882994 3.397983 27 H 5.813440 2.744811 4.403029 3.709657 4.432476 28 H 7.561931 4.064946 6.117878 5.120562 6.051030 29 H 1.099620 4.915773 2.617613 4.658394 3.610776 30 H 1.097986 5.084553 2.717128 4.340124 3.096301 31 H 3.183745 8.164591 5.474442 7.618131 6.300636 11 12 13 14 15 11 C 0.000000 12 C 8.627635 0.000000 13 C 1.504390 7.911701 0.000000 14 O 9.372527 1.353773 8.789533 0.000000 15 O 9.202950 1.204292 8.381440 2.259311 0.000000 16 O 2.387112 8.652157 1.219090 9.611942 9.018762 17 O 6.575933 2.381800 5.688929 3.563854 2.712881 18 Cl 4.278500 7.171665 3.115535 7.970361 7.689716 19 Cl 6.450582 4.492476 5.309974 5.304910 4.941880 20 H 3.486072 8.458223 4.256086 8.724945 9.394803 21 H 2.804077 9.554494 3.651599 9.996490 10.378816 22 H 2.818890 7.937441 3.013352 8.407458 8.763766 23 H 2.112200 10.278154 2.607778 11.155973 10.693632 24 H 2.122485 10.529858 3.441932 11.233360 11.094288 25 H 2.884014 6.526153 2.668793 7.420438 6.915756 26 H 5.175614 4.261674 4.660825 5.237428 4.544067 27 H 2.156302 7.248997 2.846030 7.786781 7.994316 28 H 2.136945 8.986613 3.506394 9.478075 9.732489 29 H 6.824039 2.140137 6.350915 2.605795 3.111498 30 H 7.252790 2.141542 6.547208 2.573811 3.141222 31 H 10.272021 1.876501 9.659878 0.974012 2.300663 16 17 18 19 20 16 O 0.000000 17 O 6.338275 0.000000 18 Cl 3.151429 5.138474 0.000000 19 Cl 5.649647 2.962805 3.175047 0.000000 20 H 5.235115 7.062832 5.036984 6.631271 0.000000 21 H 4.331877 7.836754 4.710995 7.060962 1.775369 22 H 3.840511 6.231499 3.303265 5.324547 1.771182 23 H 2.512308 8.074220 5.436437 7.898866 5.381054 24 H 3.881078 8.543198 6.248186 8.572589 4.480968 25 H 3.596357 4.529997 4.881624 5.613391 5.001152 26 H 5.496801 2.597363 5.628612 4.849855 6.313977 27 H 4.050691 5.576925 4.689972 5.945994 2.485299 28 H 4.508218 7.320485 5.756261 7.529781 2.501359 29 H 7.274742 2.086437 6.100451 4.204158 6.467892 30 H 7.313428 2.088801 5.421994 2.938517 6.707172 31 H 10.452469 4.251548 8.825248 6.041683 9.692818 21 22 23 24 25 21 H 0.000000 22 H 1.769145 0.000000 23 H 4.241948 4.675023 0.000000 24 H 3.503962 4.413578 1.856323 0.000000 25 H 5.210596 4.436687 4.084118 4.361044 0.000000 26 H 7.004336 5.789011 6.526974 6.805635 2.494695 27 H 3.075775 2.533173 4.184627 3.597908 2.581241 28 H 2.522494 3.088410 3.691495 2.407356 3.757889 29 H 7.653761 6.147897 8.620046 8.641158 4.884805 30 H 7.773950 6.086308 9.049600 9.249908 5.743087 31 H 10.963019 9.371959 12.012083 12.122858 8.210815 26 27 28 29 30 26 H 0.000000 27 H 4.171389 0.000000 28 H 5.737939 1.757642 0.000000 29 H 2.949938 5.232600 6.938745 0.000000 30 H 4.094275 5.897811 7.622448 1.773498 0.000000 31 H 5.922109 8.705813 10.396754 3.486666 3.468000 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.381226 -0.898132 2.418531 2 6 0 -4.987396 -1.506343 -0.629023 3 6 0 -0.837327 -1.287190 -1.036572 4 6 0 0.551452 -1.345555 -1.069575 5 6 0 -3.303771 -1.837173 1.200327 6 6 0 3.332890 -0.732150 0.440600 7 6 0 -1.506284 -0.133832 -0.610314 8 6 0 1.304092 -0.249245 -0.652095 9 6 0 -0.748770 0.973527 -0.195761 10 6 0 0.653730 0.915554 -0.205287 11 6 0 -3.811853 -1.186424 -0.068385 12 6 0 4.808624 -0.895332 0.128389 13 6 0 -3.015365 -0.097458 -0.733928 14 8 0 5.466859 -1.265203 1.252053 15 8 0 5.338723 -0.741258 -0.941927 16 8 0 -3.540903 0.762845 -1.419399 17 8 0 2.669945 -0.300327 -0.734738 18 17 0 -1.547689 2.416570 0.376094 19 17 0 1.623141 2.267322 0.309099 20 1 0 -3.009069 -1.402600 3.317100 21 1 0 -4.414526 -0.585689 2.603460 22 1 0 -2.781456 0.006577 2.268530 23 1 0 -5.336493 -0.991578 -1.517142 24 1 0 -5.623923 -2.281939 -0.213958 25 1 0 -1.420452 -2.141418 -1.367124 26 1 0 1.072008 -2.226430 -1.429732 27 1 0 -2.265583 -2.165631 1.071722 28 1 0 -3.894758 -2.739294 1.397308 29 1 0 2.938445 -1.696438 0.792351 30 1 0 3.220524 -0.008846 1.259000 31 1 0 6.402844 -1.362809 1.000847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5620235 0.1579375 0.1413696 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.7473645066 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85511312 A.U. after 12 cycles Convg = 0.9803D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001927215 RMS 0.000353966 Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.89D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00159 0.00238 0.00730 0.01438 0.01536 Eigenvalues --- 0.01782 0.01800 0.01843 0.01908 0.01957 Eigenvalues --- 0.01985 0.02004 0.02036 0.02083 0.02267 Eigenvalues --- 0.02394 0.02695 0.02722 0.02804 0.03537 Eigenvalues --- 0.03978 0.04083 0.04389 0.05405 0.05456 Eigenvalues --- 0.05480 0.07107 0.08137 0.09487 0.11512 Eigenvalues --- 0.12897 0.14200 0.15949 0.15988 0.15996 Eigenvalues --- 0.16001 0.16009 0.16014 0.16027 0.16569 Eigenvalues --- 0.21905 0.22257 0.22372 0.23085 0.24502 Eigenvalues --- 0.24608 0.24763 0.24967 0.24993 0.24998 Eigenvalues --- 0.25011 0.25070 0.25291 0.25665 0.26242 Eigenvalues --- 0.28120 0.29358 0.34123 0.34364 0.34413 Eigenvalues --- 0.34513 0.34600 0.34806 0.34925 0.35144 Eigenvalues --- 0.35181 0.35335 0.38830 0.39174 0.39990 Eigenvalues --- 0.42329 0.43550 0.43846 0.44138 0.44553 Eigenvalues --- 0.44655 0.45045 0.48763 0.49044 0.52062 Eigenvalues --- 0.54335 0.55678 0.70547 0.77096 0.86475 Eigenvalues --- 0.93270 0.995231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40875 -0.04873 -0.91698 0.39354 0.12192 DIIS coeff's: 0.05864 0.03362 -0.06937 0.01845 0.01622 DIIS coeff's: -0.01605 Cosine: 0.926 > 0.500 Length: 1.180 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02888388 RMS(Int)= 0.00030619 Iteration 2 RMS(Cart)= 0.00040124 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91031 -0.00009 -0.00013 -0.00045 -0.00057 2.90974 R2 2.07045 -0.00000 0.00014 -0.00011 0.00003 2.07048 R3 2.06968 -0.00001 -0.00011 -0.00002 -0.00013 2.06955 R4 2.07072 0.00003 0.00001 0.00006 0.00007 2.07079 R5 2.53432 -0.00017 0.00004 -0.00066 -0.00062 2.53370 R6 2.04894 0.00091 0.00262 -0.00039 0.00223 2.05117 R7 2.05189 0.00083 0.00276 -0.00061 0.00215 2.05404 R8 2.62747 -0.00009 -0.00029 -0.00029 -0.00058 2.62689 R9 2.64523 0.00011 0.00000 0.00041 0.00040 2.64564 R10 2.05190 0.00038 0.00188 -0.00073 0.00115 2.05305 R11 2.63388 0.00008 -0.00024 0.00004 -0.00020 2.63368 R12 2.04984 0.00033 0.00192 -0.00076 0.00116 2.05100 R13 2.86045 0.00041 0.00233 -0.00013 0.00221 2.86266 R14 2.07204 -0.00006 0.00048 -0.00047 0.00000 2.07204 R15 2.07172 -0.00003 -0.00021 -0.00003 -0.00024 2.07148 R16 2.86709 0.00070 0.00326 -0.00001 0.00326 2.87035 R17 2.67741 0.00101 0.00099 0.00095 0.00195 2.67935 R18 2.07798 -0.00008 0.00032 -0.00047 -0.00016 2.07782 R19 2.07489 -0.00002 0.00008 -0.00049 -0.00041 2.07448 R20 2.65365 0.00030 0.00180 0.00058 0.00238 2.65603 R21 2.86213 0.00109 -0.00056 0.00064 0.00008 2.86221 R22 2.65865 -0.00030 -0.00022 0.00005 -0.00017 2.65848 R23 2.58761 0.00103 0.00119 0.00009 0.00128 2.58889 R24 2.65267 -0.00006 -0.00064 -0.00002 -0.00066 2.65200 R25 3.29900 0.00005 0.00034 -0.00061 -0.00027 3.29873 R26 3.29031 0.00048 0.00256 0.00021 0.00277 3.29308 R27 2.84288 0.00193 0.00168 0.00290 0.00458 2.84746 R28 2.55826 0.00188 -0.00002 0.00058 0.00056 2.55881 R29 2.27578 0.00001 0.00043 -0.00057 -0.00014 2.27564 R30 2.30375 -0.00033 0.00043 -0.00075 -0.00032 2.30342 R31 1.84062 0.00155 0.00362 -0.00047 0.00316 1.84377 A1 1.92933 0.00010 -0.00018 0.00079 0.00061 1.92994 A2 1.93366 0.00004 0.00110 -0.00016 0.00094 1.93460 A3 1.94724 -0.00000 -0.00073 0.00019 -0.00054 1.94670 A4 1.88950 -0.00005 0.00001 -0.00010 -0.00009 1.88941 A5 1.88231 -0.00005 -0.00057 -0.00007 -0.00063 1.88168 A6 1.87966 -0.00005 0.00035 -0.00070 -0.00034 1.87932 A7 2.10759 -0.00004 -0.00085 0.00065 -0.00020 2.10739 A8 2.12286 -0.00005 -0.00021 -0.00021 -0.00041 2.12244 A9 2.05273 0.00009 0.00105 -0.00043 0.00062 2.05335 A10 2.11666 0.00010 0.00061 0.00088 0.00149 2.11815 A11 2.08997 -0.00004 0.00039 -0.00075 -0.00036 2.08960 A12 2.07632 -0.00007 -0.00104 -0.00016 -0.00121 2.07511 A13 2.09352 -0.00002 0.00034 -0.00059 -0.00024 2.09328 A14 2.11918 0.00013 0.00091 0.00028 0.00119 2.12037 A15 2.07038 -0.00010 -0.00126 0.00031 -0.00095 2.06942 A16 1.96489 -0.00008 0.00012 -0.00056 -0.00044 1.96446 A17 1.89975 -0.00004 -0.00086 0.00047 -0.00039 1.89935 A18 1.90975 0.00010 0.00174 -0.00060 0.00115 1.91090 A19 1.92654 0.00011 0.00028 0.00140 0.00167 1.92821 A20 1.90013 -0.00009 -0.00269 -0.00025 -0.00293 1.89720 A21 1.85979 0.00001 0.00150 -0.00047 0.00104 1.86083 A22 1.89357 -0.00018 -0.00183 0.00009 -0.00173 1.89184 A23 1.89696 -0.00008 -0.00025 -0.00055 -0.00080 1.89617 A24 1.90051 0.00018 0.00100 0.00041 0.00141 1.90192 A25 1.94421 0.00006 0.00070 -0.00088 -0.00018 1.94402 A26 1.94944 -0.00006 0.00056 -0.00050 0.00006 1.94950 A27 1.87815 0.00007 -0.00017 0.00145 0.00127 1.87943 A28 2.07355 -0.00018 -0.00094 -0.00056 -0.00148 2.07207 A29 2.06133 0.00000 0.00163 -0.00114 0.00049 2.06182 A30 2.14438 0.00017 -0.00089 0.00154 0.00065 2.14503 A31 2.09061 -0.00001 -0.00077 0.00014 -0.00061 2.09000 A32 2.08428 0.00006 0.00034 -0.00110 -0.00077 2.08351 A33 2.10732 -0.00005 0.00038 0.00094 0.00132 2.10864 A34 2.09948 -0.00005 -0.00034 -0.00024 -0.00058 2.09890 A35 2.09633 0.00012 0.00063 0.00138 0.00198 2.09831 A36 2.08702 -0.00007 -0.00042 -0.00105 -0.00150 2.08551 A37 2.09233 0.00015 0.00104 0.00036 0.00141 2.09373 A38 2.07056 -0.00025 -0.00080 -0.00008 -0.00090 2.06966 A39 2.12023 0.00009 -0.00017 -0.00034 -0.00054 2.11970 A40 2.14367 0.00013 -0.00016 0.00020 0.00002 2.14369 A41 2.03959 0.00001 0.00024 0.00054 0.00075 2.04034 A42 2.09935 -0.00014 -0.00025 -0.00080 -0.00107 2.09828 A43 1.90871 -0.00041 -0.00115 -0.00029 -0.00143 1.90728 A44 2.21089 -0.00014 -0.00078 0.00018 -0.00060 2.21029 A45 2.16351 0.00055 0.00193 0.00016 0.00209 2.16560 A46 2.06466 -0.00006 -0.00205 0.00102 -0.00098 2.06368 A47 2.08560 0.00046 0.00332 0.00091 0.00427 2.08987 A48 2.13098 -0.00040 -0.00127 -0.00170 -0.00293 2.12805 A49 1.85516 0.00015 -0.00029 0.00055 0.00026 1.85542 A50 2.01311 -0.00024 0.00101 -0.00057 0.00043 2.01355 D1 3.13850 -0.00004 -0.00092 -0.00133 -0.00225 3.13625 D2 -1.00283 0.00001 -0.00111 0.00041 -0.00070 -1.00352 D3 1.02318 0.00006 0.00118 -0.00022 0.00096 1.02414 D4 1.04387 -0.00007 -0.00154 -0.00161 -0.00315 1.04072 D5 -3.09745 -0.00002 -0.00172 0.00012 -0.00160 -3.09905 D6 -1.07145 0.00003 0.00057 -0.00051 0.00006 -1.07138 D7 -1.05019 -0.00004 -0.00224 -0.00075 -0.00300 -1.05319 D8 1.09167 0.00002 -0.00243 0.00098 -0.00144 1.09023 D9 3.11767 0.00006 -0.00013 0.00035 0.00022 3.11789 D10 3.09980 0.00000 -0.00282 0.00182 -0.00100 3.09880 D11 -0.00564 0.00008 0.00392 0.00362 0.00755 0.00191 D12 -0.03821 -0.00002 -0.00182 -0.00106 -0.00289 -0.04110 D13 3.13953 0.00006 0.00492 0.00073 0.00566 -3.13800 D14 0.01869 0.00000 0.00060 0.00005 0.00065 0.01934 D15 -3.10655 0.00000 0.00094 -0.00016 0.00079 -3.10576 D16 3.13641 -0.00003 -0.00150 -0.00182 -0.00332 3.13309 D17 0.01118 -0.00003 -0.00116 -0.00203 -0.00319 0.00799 D18 -0.01306 0.00001 -0.00071 0.00129 0.00058 -0.01248 D19 3.03619 -0.00000 -0.00284 -0.00051 -0.00334 3.03285 D20 -3.13097 0.00004 0.00136 0.00315 0.00451 -3.12646 D21 -0.08172 0.00003 -0.00076 0.00135 0.00060 -0.08112 D22 -0.00588 -0.00001 -0.00017 -0.00060 -0.00077 -0.00665 D23 -3.10042 -0.00000 0.00070 -0.00003 0.00070 -3.09973 D24 3.11982 -0.00001 -0.00049 -0.00039 -0.00088 3.11893 D25 0.02527 -0.00000 0.00039 0.00018 0.00058 0.02586 D26 -1.86353 -0.00012 -0.01818 -0.01400 -0.03219 -1.89572 D27 1.24072 -0.00020 -0.02515 -0.01583 -0.04098 1.19974 D28 2.29291 -0.00009 -0.01736 -0.01522 -0.03259 2.26033 D29 -0.88602 -0.00017 -0.02433 -0.01705 -0.04138 -0.92740 D30 0.25727 -0.00011 -0.01776 -0.01530 -0.03307 0.22420 D31 -2.92166 -0.00018 -0.02474 -0.01713 -0.04186 -2.96352 D32 3.10648 -0.00019 -0.00509 -0.00580 -0.01090 3.09559 D33 -0.04776 0.00012 -0.00284 -0.00125 -0.00409 -0.05185 D34 -1.06000 -0.00026 -0.00547 -0.00715 -0.01262 -1.07262 D35 2.06894 0.00005 -0.00322 -0.00259 -0.00581 2.06313 D36 0.98128 -0.00012 -0.00527 -0.00550 -0.01077 0.97051 D37 -2.17297 0.00019 -0.00302 -0.00095 -0.00396 -2.17692 D38 3.02111 -0.00011 -0.00623 -0.00546 -0.01170 3.00942 D39 0.93374 0.00006 -0.00520 -0.00431 -0.00950 0.92424 D40 -1.16710 -0.00004 -0.00584 -0.00520 -0.01104 -1.17815 D41 -0.00520 -0.00002 0.00041 -0.00209 -0.00167 -0.00687 D42 -3.11776 0.00006 0.00777 -0.00563 0.00216 -3.11560 D43 -3.04981 0.00000 0.00251 -0.00005 0.00245 -3.04735 D44 0.12081 0.00008 0.00986 -0.00358 0.00629 0.12711 D45 0.98097 -0.00001 -0.02810 -0.00837 -0.03645 0.94452 D46 -2.09502 -0.00013 -0.03063 -0.01215 -0.04279 -2.13781 D47 -2.25696 -0.00004 -0.03029 -0.01038 -0.04066 -2.29762 D48 0.95023 -0.00016 -0.03283 -0.01416 -0.04700 0.90323 D49 -0.01211 -0.00001 -0.00013 -0.00020 -0.00033 -0.01244 D50 -3.14142 -0.00006 -0.00356 0.00549 0.00194 -3.13948 D51 3.08180 -0.00001 -0.00105 -0.00084 -0.00188 3.07992 D52 -0.04751 -0.00006 -0.00448 0.00486 0.00040 -0.04711 D53 -1.63583 -0.00043 -0.00613 -0.00389 -0.01002 -1.64585 D54 1.55327 -0.00043 -0.00520 -0.00329 -0.00849 1.54479 D55 0.01767 0.00002 -0.00001 0.00157 0.00157 0.01923 D56 -3.13656 0.00008 0.00351 -0.00429 -0.00078 -3.13734 D57 3.13039 -0.00006 -0.00732 0.00512 -0.00219 3.12820 D58 -0.02384 0.00000 -0.00381 -0.00074 -0.00453 -0.02837 D59 -2.63692 -0.00014 -0.00000 0.00842 0.00843 -2.62849 D60 0.43727 0.00001 0.00280 0.01241 0.01520 0.45247 D61 0.53985 -0.00007 0.00656 0.01015 0.01672 0.55657 D62 -2.66915 0.00009 0.00937 0.01414 0.02350 -2.64565 D63 3.13478 0.00015 0.00049 0.00186 0.00234 3.13713 D64 0.00543 -0.00014 -0.00169 -0.00254 -0.00423 0.00119 Item Value Threshold Converged? Maximum Force 0.001927 0.002500 YES RMS Force 0.000354 0.001667 YES Maximum Displacement 0.099543 0.010000 NO RMS Displacement 0.028990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.512284 0.000000 3 C 4.257869 4.163655 0.000000 4 C 5.229886 5.546866 1.390091 0.000000 5 C 1.539768 2.508872 3.355247 4.488237 0.000000 6 C 6.980292 8.432160 4.463431 3.229709 6.789804 7 C 3.615101 3.741634 1.400011 2.432701 3.073119 8 C 5.612440 6.412360 2.410047 1.393686 5.221610 9 C 4.154092 4.939483 2.413845 2.799269 4.076442 10 C 5.136301 6.158423 2.785489 2.422222 5.046191 11 C 2.540680 1.340777 3.115160 4.468573 1.514856 12 C 8.481395 9.843646 5.777241 4.444152 8.248230 13 C 3.252194 2.428265 2.500768 3.794384 2.619776 14 O 8.915659 10.636798 6.712202 5.442407 8.812440 15 O 9.316594 10.342954 6.191308 4.816471 8.968335 16 O 4.156363 2.807522 3.431229 4.631474 3.695501 17 O 6.824640 7.747839 3.655746 2.385880 6.472704 18 Cl 4.336596 5.339289 4.028491 4.544670 4.725599 19 Cl 6.300136 7.681636 4.527739 4.013226 6.514033 20 H 1.095650 4.426367 4.821794 5.609563 2.181110 21 H 1.095160 3.432082 5.102075 6.176610 2.184110 22 H 1.095813 3.959470 3.974368 4.835798 2.193296 23 H 4.407270 1.085434 4.527425 5.906268 3.499254 24 H 3.750317 1.086952 4.943113 6.290287 2.753940 25 H 4.378408 3.674588 1.086428 2.147175 3.156262 26 H 5.979812 6.137594 2.164807 1.085341 5.097267 27 H 2.159332 3.269413 2.682221 3.629171 1.096478 28 H 2.167618 2.605890 4.169210 5.280082 1.096179 29 H 6.532389 8.059425 4.218476 3.054179 6.263287 30 H 6.768654 8.581363 4.847808 3.799016 6.822840 31 H 9.879994 11.515229 7.525930 6.211125 9.739533 6 7 8 9 10 6 C 0.000000 7 C 4.991696 0.000000 8 C 2.356168 2.814314 0.000000 9 C 4.469540 1.405512 2.433232 0.000000 10 C 3.209416 2.435730 1.406809 1.403380 0.000000 11 C 7.187006 2.593128 5.234088 3.766035 4.948048 12 C 1.518923 6.406121 3.649343 5.876181 4.548999 13 C 6.491516 1.514617 4.323952 2.565584 3.843501 14 O 2.344940 7.310432 4.690872 6.764660 5.481138 15 O 2.437305 6.878395 4.073510 6.372858 5.030698 16 O 7.280318 2.368871 5.014749 3.045751 4.364419 17 O 1.417854 4.183285 1.369980 3.689372 2.414667 18 Cl 5.803830 2.737285 4.036180 1.745614 2.725549 19 Cl 3.449030 4.052027 2.713229 2.749210 1.742623 20 H 6.984951 4.373429 5.956489 4.816139 5.591180 21 H 8.014348 4.319506 6.553094 4.847225 5.961284 22 H 6.371776 3.103666 4.975726 3.318843 4.300948 23 H 8.894559 4.026486 6.731027 5.164005 6.418918 24 H 9.124809 4.662383 7.230995 5.876713 7.054235 25 H 5.284271 2.147155 3.393303 3.395672 3.871873 26 H 3.300380 3.421932 2.137068 3.884226 3.397698 27 H 5.851492 2.772522 4.429967 3.766771 4.483655 28 H 7.602935 4.079458 6.141701 5.154269 6.085212 29 H 1.099537 4.913883 2.615519 4.650801 3.601197 30 H 1.097767 5.096544 2.723546 4.346085 3.098221 31 H 3.186317 8.170108 5.477721 7.622430 6.304185 11 12 13 14 15 11 C 0.000000 12 C 8.630870 0.000000 13 C 1.506813 7.914509 0.000000 14 O 9.385589 1.354066 8.795433 0.000000 15 O 9.193577 1.204217 8.378874 2.260759 0.000000 16 O 2.387244 8.658649 1.218918 9.616224 9.025886 17 O 6.576070 2.382563 5.690485 3.564248 2.712282 18 Cl 4.311179 7.174459 3.120912 7.966216 7.697481 19 Cl 6.470128 4.499644 5.312127 5.299900 4.959636 20 H 3.486961 8.444833 4.241538 8.718737 9.373294 21 H 2.803481 9.523839 3.619216 9.970861 10.342371 22 H 2.819763 7.887283 2.986177 8.358698 8.711677 23 H 2.112773 10.273729 2.610014 11.162587 10.674896 24 H 2.122906 10.530753 3.445306 11.250060 11.076210 25 H 2.854954 6.524871 2.668593 7.428861 6.902347 26 H 5.159202 4.257225 4.662198 5.244549 4.525351 27 H 2.158536 7.274781 2.864434 7.825866 8.002708 28 H 2.135713 9.018785 3.510536 9.526131 9.747018 29 H 6.826980 2.140992 6.350252 2.610971 3.110315 30 H 7.282384 2.143921 6.560716 2.570618 3.144139 31 H 10.282348 1.878138 9.666121 0.975683 2.303627 16 17 18 19 20 16 O 0.000000 17 O 6.345480 0.000000 18 Cl 3.127076 5.138188 0.000000 19 Cl 5.638272 2.964205 3.172395 0.000000 20 H 5.211338 7.047325 5.080562 6.661903 0.000000 21 H 4.285216 7.802948 4.714266 7.051892 1.775267 22 H 3.810216 6.180793 3.337713 5.322529 1.770816 23 H 2.518803 8.066004 5.449085 7.899046 5.390603 24 H 3.883761 8.539425 6.282535 8.592104 4.501013 25 H 3.619581 4.529962 4.883960 5.614098 4.940588 26 H 5.516857 2.596078 5.629639 4.850163 6.262069 27 H 4.066658 5.601944 4.765521 6.013471 2.485465 28 H 4.503505 7.346119 5.802013 7.576908 2.502901 29 H 7.275538 2.087143 6.086065 4.189756 6.431752 30 H 7.317250 2.089573 5.420350 2.927745 6.729538 31 H 10.459502 4.253730 8.825891 6.043826 9.685331 21 22 23 24 25 21 H 0.000000 22 H 1.768900 0.000000 23 H 4.259296 4.689398 0.000000 24 H 3.547733 4.440285 1.858654 0.000000 25 H 5.155473 4.357941 4.073659 4.332015 0.000000 26 H 6.953887 5.710692 6.515785 6.783864 2.495762 27 H 3.075775 2.531596 4.181321 3.583297 2.531863 28 H 2.523880 3.088448 3.687851 2.397757 3.738289 29 H 7.606575 6.070530 8.623450 8.649188 4.893091 30 H 7.765752 6.060406 9.067112 9.284867 5.760190 31 H 10.937598 9.324802 12.015482 12.134246 8.216438 26 27 28 29 30 26 H 0.000000 27 H 4.149444 0.000000 28 H 5.737747 1.758222 0.000000 29 H 2.964310 5.255405 6.971695 0.000000 30 H 4.108440 5.969489 7.690411 1.774080 0.000000 31 H 5.925549 8.739065 10.440008 3.492659 3.467549 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361736 -0.943417 2.401756 2 6 0 -4.988521 -1.503188 -0.660329 3 6 0 -0.846168 -1.280222 -1.017005 4 6 0 0.541945 -1.343569 -1.055536 5 6 0 -3.317270 -1.871846 1.174186 6 6 0 3.334586 -0.722832 0.443417 7 6 0 -1.511260 -0.123325 -0.593598 8 6 0 1.299804 -0.248156 -0.645560 9 6 0 -0.747494 0.984539 -0.187686 10 6 0 0.654350 0.920437 -0.201836 11 6 0 -3.817428 -1.194451 -0.085086 12 6 0 4.806371 -0.910340 0.118120 13 6 0 -3.020385 -0.081973 -0.715641 14 8 0 5.473178 -1.253743 1.245479 15 8 0 5.325184 -0.786631 -0.961541 16 8 0 -3.550487 0.802729 -1.365299 17 8 0 2.665705 -0.304740 -0.734762 18 17 0 -1.535763 2.433216 0.384272 19 17 0 1.631482 2.272979 0.300735 20 1 0 -2.998933 -1.466467 3.293519 21 1 0 -4.384337 -0.602930 2.596000 22 1 0 -2.737024 -0.054840 2.256938 23 1 0 -5.332456 -0.968807 -1.540279 24 1 0 -5.626463 -2.290388 -0.266868 25 1 0 -1.433665 -2.133258 -1.344879 26 1 0 1.059344 -2.227577 -1.414411 27 1 0 -2.289114 -2.226996 1.036245 28 1 0 -3.932534 -2.758954 1.364172 29 1 0 2.932690 -1.676155 0.815755 30 1 0 3.238524 0.016842 1.248865 31 1 0 6.407363 -1.366664 0.987598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5598571 0.1582136 0.1410411 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.3549106708 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85517162 A.U. after 12 cycles Convg = 0.6053D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001516261 RMS 0.000188890 Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.34D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00238 0.00629 0.01489 0.01590 Eigenvalues --- 0.01781 0.01808 0.01844 0.01910 0.01981 Eigenvalues --- 0.01986 0.02011 0.02045 0.02095 0.02303 Eigenvalues --- 0.02394 0.02698 0.02721 0.03013 0.03518 Eigenvalues --- 0.03976 0.03995 0.04333 0.05403 0.05464 Eigenvalues --- 0.05477 0.07128 0.08061 0.09483 0.11504 Eigenvalues --- 0.12924 0.14220 0.15911 0.15986 0.15996 Eigenvalues --- 0.16004 0.16005 0.16017 0.16054 0.16571 Eigenvalues --- 0.21667 0.22138 0.22399 0.22709 0.24407 Eigenvalues --- 0.24606 0.24626 0.24983 0.24993 0.25003 Eigenvalues --- 0.25024 0.25088 0.25294 0.25564 0.26280 Eigenvalues --- 0.28121 0.29391 0.33837 0.34128 0.34379 Eigenvalues --- 0.34512 0.34604 0.34775 0.34877 0.34945 Eigenvalues --- 0.35181 0.35294 0.37964 0.39209 0.39936 Eigenvalues --- 0.41820 0.42454 0.43835 0.43961 0.44280 Eigenvalues --- 0.44601 0.44873 0.45586 0.49019 0.50645 Eigenvalues --- 0.54350 0.55535 0.68773 0.76805 0.87622 Eigenvalues --- 0.93269 0.990171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.04856 0.21788 -0.51197 0.15744 0.25722 DIIS coeff's: -0.34729 0.16385 0.01965 -0.00267 -0.00379 DIIS coeff's: 0.00245 -0.00133 Cosine: 0.942 > 0.500 Length: 1.049 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00765055 RMS(Int)= 0.00003492 Iteration 2 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90974 -0.00003 -0.00037 0.00023 -0.00013 2.90961 R2 2.07048 -0.00001 -0.00000 -0.00002 -0.00002 2.07046 R3 2.06955 0.00002 -0.00003 0.00009 0.00006 2.06961 R4 2.07079 0.00002 0.00000 0.00005 0.00005 2.07084 R5 2.53370 -0.00009 -0.00024 -0.00011 -0.00034 2.53336 R6 2.05117 0.00009 0.00106 -0.00027 0.00079 2.05196 R7 2.05404 0.00003 0.00099 -0.00033 0.00067 2.05471 R8 2.62689 0.00002 -0.00007 -0.00004 -0.00010 2.62679 R9 2.64564 0.00006 0.00007 0.00003 0.00010 2.64574 R10 2.05305 -0.00007 0.00058 -0.00039 0.00019 2.05324 R11 2.63368 0.00008 -0.00000 0.00009 0.00009 2.63377 R12 2.05100 -0.00011 0.00048 -0.00039 0.00010 2.05109 R13 2.86266 -0.00005 0.00055 -0.00020 0.00035 2.86302 R14 2.07204 -0.00002 -0.00019 0.00019 -0.00000 2.07204 R15 2.07148 0.00002 -0.00004 0.00005 0.00001 2.07149 R16 2.87035 -0.00006 0.00118 -0.00054 0.00064 2.87099 R17 2.67935 0.00049 0.00122 0.00049 0.00171 2.68106 R18 2.07782 -0.00005 -0.00011 -0.00011 -0.00023 2.07760 R19 2.07448 -0.00005 -0.00010 -0.00025 -0.00035 2.07413 R20 2.65603 -0.00006 0.00008 0.00004 0.00012 2.65616 R21 2.86221 0.00058 0.00178 0.00003 0.00180 2.86401 R22 2.65848 -0.00021 -0.00077 0.00048 -0.00029 2.65819 R23 2.58889 0.00033 0.00122 -0.00001 0.00121 2.59010 R24 2.65200 0.00017 0.00005 0.00005 0.00010 2.65210 R25 3.29873 -0.00010 0.00043 -0.00056 -0.00013 3.29860 R26 3.29308 -0.00005 0.00073 -0.00013 0.00061 3.29369 R27 2.84746 0.00100 0.00229 0.00123 0.00352 2.85098 R28 2.55881 0.00152 0.00179 0.00064 0.00243 2.56125 R29 2.27564 -0.00015 -0.00033 -0.00004 -0.00037 2.27527 R30 2.30342 -0.00033 -0.00049 -0.00015 -0.00064 2.30278 R31 1.84377 0.00002 0.00130 -0.00039 0.00091 1.84469 A1 1.92994 0.00003 0.00041 -0.00007 0.00034 1.93028 A2 1.93460 -0.00004 0.00004 -0.00007 -0.00003 1.93458 A3 1.94670 0.00008 -0.00021 0.00070 0.00049 1.94719 A4 1.88941 -0.00001 0.00004 -0.00029 -0.00024 1.88917 A5 1.88168 -0.00004 0.00004 -0.00035 -0.00032 1.88136 A6 1.87932 -0.00002 -0.00034 0.00005 -0.00029 1.87904 A7 2.10739 0.00006 -0.00032 0.00052 0.00020 2.10759 A8 2.12244 0.00001 -0.00009 0.00013 0.00004 2.12248 A9 2.05335 -0.00007 0.00041 -0.00065 -0.00024 2.05311 A10 2.11815 0.00002 0.00003 0.00026 0.00028 2.11843 A11 2.08960 -0.00004 0.00013 -0.00030 -0.00016 2.08944 A12 2.07511 0.00002 -0.00017 0.00005 -0.00012 2.07499 A13 2.09328 -0.00007 -0.00012 -0.00017 -0.00030 2.09298 A14 2.12037 0.00004 0.00054 -0.00004 0.00050 2.12086 A15 2.06942 0.00003 -0.00042 0.00023 -0.00019 2.06923 A16 1.96446 0.00004 -0.00059 0.00098 0.00038 1.96484 A17 1.89935 0.00003 -0.00001 0.00060 0.00059 1.89995 A18 1.91090 -0.00005 0.00031 -0.00066 -0.00035 1.91055 A19 1.92821 -0.00000 0.00023 0.00046 0.00069 1.92890 A20 1.89720 0.00000 -0.00039 -0.00067 -0.00106 1.89614 A21 1.86083 -0.00003 0.00052 -0.00083 -0.00031 1.86052 A22 1.89184 0.00002 -0.00042 -0.00036 -0.00079 1.89105 A23 1.89617 0.00003 0.00014 0.00005 0.00019 1.89636 A24 1.90192 -0.00001 0.00027 -0.00009 0.00018 1.90210 A25 1.94402 -0.00006 -0.00015 -0.00047 -0.00062 1.94340 A26 1.94950 -0.00005 -0.00054 0.00028 -0.00026 1.94924 A27 1.87943 0.00007 0.00073 0.00059 0.00133 1.88075 A28 2.07207 0.00002 -0.00009 0.00003 -0.00005 2.07201 A29 2.06182 -0.00027 0.00010 -0.00118 -0.00107 2.06075 A30 2.14503 0.00026 -0.00008 0.00119 0.00112 2.14614 A31 2.09000 0.00006 0.00019 -0.00008 0.00010 2.09010 A32 2.08351 0.00002 0.00050 -0.00112 -0.00062 2.08289 A33 2.10864 -0.00009 -0.00067 0.00117 0.00051 2.10915 A34 2.09890 -0.00005 -0.00009 -0.00019 -0.00028 2.09862 A35 2.09831 0.00003 -0.00031 0.00077 0.00048 2.09878 A36 2.08551 0.00002 0.00039 -0.00067 -0.00027 2.08524 A37 2.09373 0.00002 0.00011 0.00015 0.00025 2.09399 A38 2.06966 -0.00020 -0.00076 0.00047 -0.00029 2.06937 A39 2.11970 0.00018 0.00066 -0.00060 0.00007 2.11976 A40 2.14369 0.00008 0.00058 0.00003 0.00060 2.14429 A41 2.04034 -0.00010 -0.00017 -0.00030 -0.00047 2.03987 A42 2.09828 0.00002 -0.00049 0.00038 -0.00012 2.09816 A43 1.90728 -0.00011 -0.00081 -0.00027 -0.00108 1.90620 A44 2.21029 0.00002 0.00025 0.00008 0.00033 2.21062 A45 2.16560 0.00009 0.00054 0.00018 0.00073 2.16633 A46 2.06368 0.00002 -0.00047 -0.00008 -0.00053 2.06315 A47 2.08987 0.00012 0.00075 0.00050 0.00127 2.09114 A48 2.12805 -0.00014 -0.00042 -0.00058 -0.00098 2.12707 A49 1.85542 0.00012 0.00026 -0.00013 0.00013 1.85555 A50 2.01355 -0.00026 -0.00139 0.00021 -0.00118 2.01236 D1 3.13625 -0.00003 -0.00007 -0.00128 -0.00135 3.13490 D2 -1.00352 0.00002 -0.00019 0.00039 0.00021 -1.00331 D3 1.02414 -0.00002 0.00060 -0.00062 -0.00002 1.02412 D4 1.04072 -0.00001 -0.00042 -0.00083 -0.00125 1.03947 D5 -3.09905 0.00004 -0.00053 0.00084 0.00031 -3.09874 D6 -1.07138 -0.00001 0.00025 -0.00017 0.00008 -1.07130 D7 -1.05319 -0.00001 0.00011 -0.00131 -0.00120 -1.05439 D8 1.09023 0.00004 0.00000 0.00036 0.00036 1.09059 D9 3.11789 -0.00001 0.00078 -0.00065 0.00013 3.11802 D10 3.09880 -0.00001 -0.00148 0.00205 0.00057 3.09937 D11 0.00191 -0.00002 0.00101 -0.00064 0.00037 0.00228 D12 -0.04110 0.00005 0.00065 0.00049 0.00113 -0.03997 D13 -3.13800 0.00004 0.00314 -0.00221 0.00094 -3.13706 D14 0.01934 -0.00001 -0.00096 0.00061 -0.00035 0.01899 D15 -3.10576 -0.00002 -0.00016 -0.00069 -0.00085 -3.10661 D16 3.13309 0.00000 -0.00103 0.00071 -0.00032 3.13277 D17 0.00799 -0.00001 -0.00023 -0.00059 -0.00082 0.00717 D18 -0.01248 0.00002 0.00038 0.00099 0.00137 -0.01112 D19 3.03285 0.00006 -0.00025 0.00157 0.00133 3.03418 D20 -3.12646 0.00001 0.00044 0.00090 0.00134 -3.12512 D21 -0.08112 0.00005 -0.00018 0.00148 0.00130 -0.07982 D22 -0.00665 -0.00000 0.00099 -0.00173 -0.00074 -0.00739 D23 -3.09973 -0.00003 0.00044 -0.00097 -0.00053 -3.10026 D24 3.11893 0.00001 0.00022 -0.00047 -0.00025 3.11869 D25 0.02586 -0.00002 -0.00033 0.00029 -0.00004 0.02582 D26 -1.89572 -0.00003 -0.00151 -0.00919 -0.01071 -1.90643 D27 1.19974 -0.00002 -0.00409 -0.00643 -0.01052 1.18922 D28 2.26033 -0.00010 -0.00125 -0.01098 -0.01224 2.24809 D29 -0.92740 -0.00009 -0.00383 -0.00821 -0.01205 -0.93945 D30 0.22420 -0.00007 -0.00178 -0.00985 -0.01163 0.21257 D31 -2.96352 -0.00005 -0.00436 -0.00708 -0.01144 -2.97496 D32 3.09559 0.00002 -0.00003 -0.00066 -0.00069 3.09490 D33 -0.05185 -0.00006 -0.00052 -0.00305 -0.00357 -0.05542 D34 -1.07262 -0.00002 -0.00037 -0.00141 -0.00179 -1.07441 D35 2.06313 -0.00010 -0.00086 -0.00380 -0.00467 2.05846 D36 0.97051 0.00007 0.00073 -0.00073 0.00000 0.97051 D37 -2.17692 -0.00000 0.00024 -0.00312 -0.00288 -2.17980 D38 3.00942 -0.00000 0.00018 -0.00256 -0.00238 3.00704 D39 0.92424 -0.00001 0.00037 -0.00211 -0.00174 0.92250 D40 -1.17815 -0.00003 -0.00009 -0.00274 -0.00283 -1.18097 D41 -0.00687 -0.00001 0.00016 -0.00146 -0.00130 -0.00817 D42 -3.11560 0.00004 -0.00033 0.00176 0.00143 -3.11417 D43 -3.04735 -0.00002 0.00080 -0.00193 -0.00113 -3.04848 D44 0.12711 0.00004 0.00031 0.00130 0.00160 0.12871 D45 0.94452 0.00001 0.00099 -0.00548 -0.00449 0.94003 D46 -2.13781 0.00013 0.00251 -0.00262 -0.00011 -2.13793 D47 -2.29762 0.00003 0.00034 -0.00495 -0.00461 -2.30223 D48 0.90323 0.00015 0.00186 -0.00209 -0.00023 0.90300 D49 -0.01244 0.00001 -0.00046 0.00125 0.00079 -0.01165 D50 -3.13948 -0.00009 -0.00204 0.00013 -0.00191 -3.14139 D51 3.07992 0.00004 0.00013 0.00042 0.00055 3.08047 D52 -0.04711 -0.00007 -0.00145 -0.00070 -0.00215 -0.04926 D53 -1.64585 -0.00037 -0.00443 -0.00747 -0.01191 -1.65776 D54 1.54479 -0.00039 -0.00501 -0.00667 -0.01168 1.53310 D55 0.01923 -0.00000 -0.00011 0.00035 0.00024 0.01948 D56 -3.13734 0.00010 0.00150 0.00152 0.00302 -3.13432 D57 3.12820 -0.00006 0.00037 -0.00282 -0.00245 3.12575 D58 -0.02837 0.00004 0.00198 -0.00166 0.00032 -0.02805 D59 -2.62849 0.00013 -0.00192 0.01005 0.00813 -2.62036 D60 0.45247 0.00002 -0.00344 0.00717 0.00374 0.45621 D61 0.55657 0.00012 0.00050 0.00744 0.00793 0.56449 D62 -2.64565 0.00000 -0.00103 0.00456 0.00353 -2.64212 D63 3.13713 -0.00004 -0.00020 -0.00149 -0.00170 3.13543 D64 0.00119 0.00003 0.00027 0.00082 0.00109 0.00229 Item Value Threshold Converged? Maximum Force 0.001516 0.002500 YES RMS Force 0.000189 0.001667 YES Maximum Displacement 0.039051 0.010000 NO RMS Displacement 0.007655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.517519 0.000000 3 C 4.255306 4.157905 0.000000 4 C 5.227486 5.540788 1.390037 0.000000 5 C 1.539697 2.509290 3.357905 4.490602 0.000000 6 C 6.976954 8.430693 4.467041 3.235269 6.793632 7 C 3.612474 3.741493 1.400066 2.432895 3.077115 8 C 5.610261 6.409265 2.409833 1.393732 5.224752 9 C 4.153019 4.942490 2.413908 2.799592 4.081780 10 C 5.135064 6.159197 2.785200 2.422201 5.050748 11 C 2.541101 1.340595 3.113590 4.467049 1.515043 12 C 8.477054 9.839891 5.778778 4.446559 8.249677 13 C 3.248253 2.429380 2.500842 3.794879 2.621461 14 O 8.910741 10.635018 6.716247 5.448071 8.814994 15 O 9.311222 10.335615 6.189175 4.814039 8.966541 16 O 4.151586 2.808270 3.431801 4.633155 3.695715 17 O 6.822879 7.744484 3.655923 2.386041 6.475775 18 Cl 4.335135 5.348306 4.028725 4.544885 4.730756 19 Cl 6.298304 7.684870 4.527760 4.013348 6.518156 20 H 1.095639 4.430384 4.822679 5.610845 2.181282 21 H 1.095190 3.440039 5.097881 6.172650 2.184051 22 H 1.095840 3.965820 3.967510 4.828766 2.193605 23 H 4.412048 1.085852 4.519919 5.898392 3.500048 24 H 3.758918 1.087305 4.937957 6.284282 2.754738 25 H 4.375912 3.664897 1.086527 2.147108 3.157681 26 H 5.977304 6.129347 2.165095 1.085391 5.098753 27 H 2.159707 3.266773 2.689713 3.635715 1.096476 28 H 2.167303 2.604395 4.176004 5.286841 1.096184 29 H 6.521867 8.055644 4.222685 3.061743 6.262361 30 H 6.772912 8.585104 4.853835 3.806700 6.833962 31 H 9.874814 11.512402 7.529221 6.215627 9.740915 6 7 8 9 10 6 C 0.000000 7 C 4.991350 0.000000 8 C 2.356595 2.814289 0.000000 9 C 4.465696 1.405577 2.433322 0.000000 10 C 3.204231 2.435633 1.406654 1.403433 0.000000 11 C 7.188011 2.595130 5.234365 3.770128 4.950684 12 C 1.519261 6.405953 3.649736 5.874620 4.547044 13 C 6.491957 1.515571 4.324900 2.567264 3.844913 14 O 2.345349 7.310084 4.691708 6.760666 5.476577 15 O 2.437644 6.878325 4.073781 6.374795 5.033122 16 O 7.281657 2.370299 5.017507 3.048719 4.367708 17 O 1.418757 4.183921 1.370622 3.690268 2.415436 18 Cl 5.795905 2.737646 4.035951 1.745545 2.725319 19 Cl 3.436704 4.052340 2.713158 2.749596 1.742946 20 H 6.985222 4.373502 5.957703 4.817452 5.592789 21 H 8.008790 4.313922 6.548560 4.842163 5.956641 22 H 6.362169 3.097537 4.969172 3.314780 4.296173 23 H 8.891562 4.025095 6.726436 5.165996 6.418521 24 H 9.124110 4.663103 7.228175 5.880646 7.055740 25 H 5.289972 2.147212 3.393186 3.395784 3.871678 26 H 3.309661 3.422322 2.137032 3.884598 3.397607 27 H 5.860055 2.782588 4.438096 3.778405 4.494105 28 H 7.611703 4.085272 6.148183 5.160508 6.091636 29 H 1.099417 4.911155 2.614278 4.642754 3.591866 30 H 1.097582 5.097299 2.724596 4.341362 3.091280 31 H 3.187343 8.170465 5.479235 7.620518 6.302091 11 12 13 14 15 11 C 0.000000 12 C 8.630288 0.000000 13 C 1.508673 7.915152 0.000000 14 O 9.386000 1.355353 8.795667 0.000000 15 O 9.190614 1.204020 8.379695 2.262176 0.000000 16 O 2.387994 8.661367 1.218578 9.617500 9.030604 17 O 6.576451 2.382887 5.692114 3.565431 2.712369 18 Cl 4.318092 7.170416 3.123681 7.956803 7.700441 19 Cl 6.473898 4.493948 5.314359 5.287167 4.964760 20 H 3.487457 8.443524 4.239386 8.716930 9.370297 21 H 2.803387 9.517786 3.611873 9.964038 10.335779 22 H 2.821191 7.877848 2.981455 8.347421 8.703140 23 H 2.113079 10.268869 2.610705 11.159590 10.666998 24 H 2.123061 10.526844 3.446975 11.248878 11.067351 25 H 2.850819 6.527490 2.667775 7.435539 6.899096 26 H 5.156509 4.261294 4.662667 5.254396 4.520546 27 H 2.159194 7.279713 2.870890 7.832271 8.003329 28 H 2.135102 9.024676 3.512571 9.534079 9.748350 29 H 6.824714 2.141341 6.348097 2.611850 3.109295 30 H 7.288146 2.144210 6.562273 2.570603 3.145125 31 H 10.282202 1.879689 9.667062 0.976165 2.305754 16 17 18 19 20 16 O 0.000000 17 O 6.349312 0.000000 18 Cl 3.132171 5.138751 0.000000 19 Cl 5.643383 2.964785 3.172262 0.000000 20 H 5.207829 7.048901 5.079647 6.661948 0.000000 21 H 4.275606 7.799082 4.707733 7.046337 1.775127 22 H 3.806463 6.174762 3.335665 5.318100 1.770625 23 H 2.519933 8.061173 5.458663 7.901939 5.394484 24 H 3.884591 8.535983 6.292518 8.595996 4.507798 25 H 3.618543 4.530079 4.884366 5.614219 4.941574 26 H 5.518452 2.595620 5.629907 4.850063 6.263360 27 H 4.072157 5.609196 4.776252 6.023112 2.486131 28 H 4.502743 7.352753 5.806264 7.582179 2.502811 29 H 7.274375 2.087408 6.072235 4.172362 6.423854 30 H 7.317517 2.090038 5.409346 2.907115 6.739220 31 H 10.462321 4.255519 8.819862 6.036075 9.682789 21 22 23 24 25 21 H 0.000000 22 H 1.768761 0.000000 23 H 4.266108 4.695637 0.000000 24 H 3.561739 4.449573 1.859179 0.000000 25 H 5.152127 4.351473 4.062022 4.322826 0.000000 26 H 6.950479 5.703405 6.505584 6.775129 2.496088 27 H 3.076045 2.532602 4.179889 3.578714 2.536136 28 H 2.523481 3.088483 3.686983 2.395678 3.745055 29 H 7.594686 6.052527 8.618996 8.646045 4.901134 30 H 7.766487 6.057500 9.067874 9.290994 5.768965 31 H 10.930809 9.314158 12.011792 12.131308 8.221514 26 27 28 29 30 26 H 0.000000 27 H 4.153590 0.000000 28 H 5.744492 1.758023 0.000000 29 H 2.979806 5.258785 6.976999 0.000000 30 H 4.119826 5.986760 7.706599 1.774693 0.000000 31 H 5.932779 8.743644 10.446221 3.493470 3.468492 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359111 -0.932930 2.404249 2 6 0 -4.986045 -1.510353 -0.660487 3 6 0 -0.849626 -1.280670 -1.014696 4 6 0 0.538260 -1.346659 -1.054932 5 6 0 -3.320497 -1.868343 1.181884 6 6 0 3.333720 -0.713843 0.445706 7 6 0 -1.512393 -0.121856 -0.592709 8 6 0 1.298359 -0.251459 -0.648389 9 6 0 -0.746281 0.986171 -0.191466 10 6 0 0.655472 0.919406 -0.207426 11 6 0 -3.818733 -1.195965 -0.081059 12 6 0 4.804520 -0.911830 0.120585 13 6 0 -3.022692 -0.080501 -0.712052 14 8 0 5.471745 -1.239511 1.253906 15 8 0 5.321421 -0.810258 -0.962078 16 8 0 -3.555109 0.801803 -1.362440 17 8 0 2.664672 -0.311434 -0.738910 18 17 0 -1.530599 2.436821 0.380710 19 17 0 1.636097 2.270426 0.293553 20 1 0 -2.999205 -1.452864 3.298990 21 1 0 -4.379678 -0.585418 2.596917 22 1 0 -2.729441 -0.048602 2.254775 23 1 0 -5.328366 -0.979425 -1.543667 24 1 0 -5.623354 -2.298703 -0.267330 25 1 0 -1.439036 -2.133430 -1.340176 26 1 0 1.054055 -2.232413 -1.411962 27 1 0 -2.294735 -2.230840 1.045255 28 1 0 -3.941014 -2.750609 1.377294 29 1 0 2.928633 -1.659910 0.832462 30 1 0 3.241662 0.038968 1.239109 31 1 0 6.405475 -1.361748 0.996797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5594523 0.1582280 0.1410671 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.1960846799 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85519058 A.U. after 11 cycles Convg = 0.8472D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000578413 RMS 0.000099378 Step number 13 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 3.77D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00161 0.00238 0.00534 0.01470 0.01505 Eigenvalues --- 0.01781 0.01816 0.01845 0.01917 0.01962 Eigenvalues --- 0.01986 0.02010 0.02036 0.02179 0.02271 Eigenvalues --- 0.02396 0.02686 0.02714 0.02897 0.03439 Eigenvalues --- 0.03790 0.03980 0.04375 0.05397 0.05463 Eigenvalues --- 0.05476 0.07147 0.08041 0.09486 0.11496 Eigenvalues --- 0.12964 0.14232 0.15941 0.15987 0.15994 Eigenvalues --- 0.16000 0.16010 0.16020 0.16045 0.16567 Eigenvalues --- 0.20715 0.21991 0.22372 0.22582 0.24461 Eigenvalues --- 0.24605 0.24642 0.24958 0.24986 0.24996 Eigenvalues --- 0.25026 0.25064 0.25276 0.26123 0.26678 Eigenvalues --- 0.28176 0.29670 0.34116 0.34303 0.34463 Eigenvalues --- 0.34511 0.34603 0.34831 0.34890 0.35171 Eigenvalues --- 0.35275 0.35602 0.38297 0.39381 0.39920 Eigenvalues --- 0.42142 0.43052 0.43849 0.44035 0.44287 Eigenvalues --- 0.44659 0.45057 0.45172 0.49008 0.51731 Eigenvalues --- 0.54386 0.55437 0.69099 0.78003 0.84397 Eigenvalues --- 0.93262 0.994251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.20871 0.03374 -0.35503 -0.00434 0.17816 DIIS coeff's: -0.02072 -0.07697 0.01744 0.01751 0.00935 DIIS coeff's: -0.01647 0.00542 0.00319 Cosine: 0.937 > 0.500 Length: 0.972 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00874622 RMS(Int)= 0.00004201 Iteration 2 RMS(Cart)= 0.00005707 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90961 -0.00005 -0.00025 -0.00000 -0.00025 2.90935 R2 2.07046 -0.00001 -0.00002 -0.00000 -0.00003 2.07043 R3 2.06961 0.00001 0.00001 0.00004 0.00005 2.06966 R4 2.07084 0.00001 0.00001 0.00001 0.00002 2.07086 R5 2.53336 -0.00003 -0.00021 -0.00001 -0.00022 2.53313 R6 2.05196 -0.00019 0.00038 -0.00015 0.00024 2.05220 R7 2.05471 -0.00020 0.00030 -0.00014 0.00017 2.05487 R8 2.62679 0.00005 -0.00006 0.00013 0.00007 2.62686 R9 2.64574 -0.00003 0.00004 -0.00010 -0.00006 2.64568 R10 2.05324 -0.00014 0.00005 -0.00011 -0.00006 2.05318 R11 2.63377 0.00005 0.00009 0.00009 0.00018 2.63395 R12 2.05109 -0.00016 -0.00002 -0.00014 -0.00016 2.05093 R13 2.86302 -0.00023 0.00025 -0.00053 -0.00028 2.86274 R14 2.07204 0.00004 -0.00018 0.00036 0.00018 2.07222 R15 2.07149 0.00004 -0.00002 0.00013 0.00011 2.07160 R16 2.87099 -0.00024 0.00052 -0.00055 -0.00003 2.87096 R17 2.68106 0.00015 0.00106 0.00028 0.00134 2.68240 R18 2.07760 -0.00004 -0.00022 0.00001 -0.00021 2.07739 R19 2.07413 -0.00005 -0.00028 -0.00010 -0.00038 2.07375 R20 2.65616 -0.00026 0.00007 -0.00062 -0.00055 2.65561 R21 2.86401 -0.00001 0.00122 -0.00025 0.00097 2.86498 R22 2.65819 -0.00001 -0.00028 0.00016 -0.00012 2.65807 R23 2.59010 -0.00006 0.00071 -0.00005 0.00067 2.59077 R24 2.65210 0.00013 0.00003 0.00027 0.00030 2.65241 R25 3.29860 -0.00009 0.00006 -0.00032 -0.00026 3.29834 R26 3.29369 -0.00012 0.00049 -0.00025 0.00024 3.29393 R27 2.85098 0.00011 0.00211 0.00017 0.00227 2.85325 R28 2.56125 0.00058 0.00130 0.00064 0.00195 2.56319 R29 2.27527 -0.00009 -0.00034 0.00008 -0.00026 2.27501 R30 2.30278 -0.00012 -0.00054 0.00009 -0.00045 2.30233 R31 1.84469 -0.00043 0.00054 -0.00035 0.00019 1.84487 A1 1.93028 -0.00001 0.00030 -0.00026 0.00004 1.93032 A2 1.93458 -0.00004 -0.00002 -0.00019 -0.00021 1.93436 A3 1.94719 0.00004 0.00015 0.00042 0.00058 1.94777 A4 1.88917 0.00002 -0.00009 -0.00007 -0.00016 1.88901 A5 1.88136 -0.00001 -0.00009 -0.00009 -0.00017 1.88118 A6 1.87904 0.00000 -0.00028 0.00018 -0.00009 1.87894 A7 2.10759 0.00005 -0.00005 0.00040 0.00036 2.10795 A8 2.12248 0.00001 -0.00004 0.00007 0.00004 2.12252 A9 2.05311 -0.00006 0.00008 -0.00048 -0.00040 2.05271 A10 2.11843 -0.00007 0.00010 -0.00026 -0.00015 2.11827 A11 2.08944 0.00002 -0.00010 0.00015 0.00004 2.08948 A12 2.07499 0.00004 0.00000 0.00012 0.00012 2.07511 A13 2.09298 -0.00000 -0.00010 0.00007 -0.00002 2.09297 A14 2.12086 -0.00001 0.00033 -0.00007 0.00026 2.12112 A15 2.06923 0.00001 -0.00024 -0.00000 -0.00024 2.06899 A16 1.96484 0.00006 0.00001 0.00074 0.00075 1.96559 A17 1.89995 0.00004 0.00024 0.00032 0.00055 1.90050 A18 1.91055 -0.00006 -0.00019 -0.00020 -0.00038 1.91017 A19 1.92890 -0.00007 0.00049 -0.00074 -0.00025 1.92865 A20 1.89614 0.00004 -0.00051 0.00022 -0.00029 1.89585 A21 1.86052 -0.00001 -0.00005 -0.00041 -0.00045 1.86007 A22 1.89105 0.00006 -0.00027 -0.00011 -0.00039 1.89067 A23 1.89636 -0.00002 -0.00006 0.00002 -0.00005 1.89631 A24 1.90210 -0.00000 0.00013 0.00011 0.00024 1.90234 A25 1.94340 -0.00005 -0.00047 -0.00032 -0.00079 1.94262 A26 1.94924 -0.00002 -0.00023 0.00025 0.00002 1.94926 A27 1.88075 0.00003 0.00092 0.00005 0.00098 1.88173 A28 2.07201 0.00010 -0.00010 0.00038 0.00029 2.07230 A29 2.06075 -0.00010 -0.00030 -0.00029 -0.00059 2.06016 A30 2.14614 -0.00000 0.00032 0.00005 0.00037 2.14651 A31 2.09010 0.00001 0.00004 -0.00005 -0.00000 2.09009 A32 2.08289 -0.00016 -0.00056 -0.00073 -0.00129 2.08160 A33 2.10915 0.00015 0.00051 0.00076 0.00127 2.11042 A34 2.09862 0.00002 -0.00004 -0.00002 -0.00005 2.09856 A35 2.09878 -0.00019 0.00005 -0.00060 -0.00055 2.09824 A36 2.08524 0.00018 -0.00003 0.00072 0.00069 2.08594 A37 2.09399 -0.00006 0.00007 -0.00011 -0.00004 2.09395 A38 2.06937 0.00002 -0.00008 0.00015 0.00007 2.06944 A39 2.11976 0.00004 0.00001 -0.00005 -0.00005 2.11972 A40 2.14429 0.00014 0.00013 0.00074 0.00087 2.14516 A41 2.03987 -0.00000 -0.00019 -0.00009 -0.00027 2.03960 A42 2.09816 -0.00014 0.00001 -0.00053 -0.00052 2.09765 A43 1.90620 0.00005 -0.00047 -0.00005 -0.00053 1.90567 A44 2.21062 0.00008 0.00022 0.00026 0.00048 2.21110 A45 2.16633 -0.00013 0.00027 -0.00021 0.00006 2.16639 A46 2.06315 -0.00017 0.00024 -0.00128 -0.00103 2.06212 A47 2.09114 0.00001 0.00025 0.00066 0.00092 2.09206 A48 2.12707 0.00017 -0.00045 0.00061 0.00017 2.12725 A49 1.85555 0.00004 0.00031 -0.00004 0.00027 1.85582 A50 2.01236 0.00005 -0.00072 0.00060 -0.00012 2.01225 D1 3.13490 0.00002 -0.00067 0.00029 -0.00038 3.13452 D2 -1.00331 -0.00001 0.00013 0.00007 0.00020 -1.00311 D3 1.02412 -0.00003 0.00011 -0.00035 -0.00024 1.02388 D4 1.03947 0.00003 -0.00074 0.00067 -0.00007 1.03940 D5 -3.09874 0.00001 0.00006 0.00045 0.00051 -3.09823 D6 -1.07130 -0.00002 0.00004 0.00003 0.00007 -1.07124 D7 -1.05439 0.00003 -0.00048 0.00028 -0.00019 -1.05458 D8 1.09059 0.00000 0.00032 0.00006 0.00038 1.09097 D9 3.11802 -0.00002 0.00030 -0.00035 -0.00006 3.11796 D10 3.09937 -0.00000 0.00034 0.00014 0.00048 3.09985 D11 0.00228 -0.00004 0.00114 -0.00279 -0.00166 0.00062 D12 -0.03997 0.00003 -0.00002 0.00255 0.00254 -0.03743 D13 -3.13706 -0.00000 0.00078 -0.00038 0.00040 -3.13666 D14 0.01899 -0.00001 -0.00059 0.00017 -0.00042 0.01857 D15 -3.10661 -0.00001 -0.00075 -0.00002 -0.00078 -3.10739 D16 3.13277 0.00001 -0.00061 0.00067 0.00007 3.13284 D17 0.00717 0.00000 -0.00077 0.00048 -0.00028 0.00689 D18 -0.01112 -0.00001 0.00116 -0.00109 0.00007 -0.01105 D19 3.03418 0.00001 0.00031 0.00051 0.00083 3.03501 D20 -3.12512 -0.00002 0.00117 -0.00159 -0.00042 -3.12554 D21 -0.07982 -0.00000 0.00032 0.00001 0.00034 -0.07948 D22 -0.00739 0.00001 -0.00023 -0.00002 -0.00024 -0.00763 D23 -3.10026 -0.00001 -0.00019 0.00033 0.00013 -3.10013 D24 3.11869 0.00001 -0.00007 0.00016 0.00010 3.11879 D25 0.02582 -0.00000 -0.00002 0.00051 0.00048 0.02629 D26 -1.90643 -0.00003 -0.00350 -0.00684 -0.01034 -1.91676 D27 1.18922 0.00001 -0.00433 -0.00380 -0.00812 1.18111 D28 2.24809 -0.00007 -0.00416 -0.00723 -0.01139 2.23670 D29 -0.93945 -0.00003 -0.00498 -0.00419 -0.00917 -0.94861 D30 0.21257 -0.00004 -0.00407 -0.00645 -0.01053 0.20204 D31 -2.97496 0.00000 -0.00489 -0.00341 -0.00831 -2.98327 D32 3.09490 -0.00003 -0.00065 -0.00174 -0.00239 3.09251 D33 -0.05542 0.00003 0.00050 -0.00146 -0.00096 -0.05638 D34 -1.07441 -0.00006 -0.00142 -0.00218 -0.00360 -1.07801 D35 2.05846 -0.00000 -0.00027 -0.00190 -0.00217 2.05629 D36 0.97051 -0.00004 -0.00028 -0.00205 -0.00233 0.96819 D37 -2.17980 0.00002 0.00087 -0.00177 -0.00090 -2.18070 D38 3.00704 -0.00002 0.00055 -0.00173 -0.00117 3.00587 D39 0.92250 -0.00000 0.00109 -0.00148 -0.00039 0.92210 D40 -1.18097 0.00001 0.00039 -0.00150 -0.00111 -1.18209 D41 -0.00817 0.00002 -0.00093 0.00188 0.00095 -0.00722 D42 -3.11417 -0.00004 -0.00087 -0.00139 -0.00226 -3.11643 D43 -3.04848 0.00001 -0.00001 0.00021 0.00021 -3.04827 D44 0.12871 -0.00006 0.00005 -0.00305 -0.00300 0.12571 D45 0.94003 0.00006 0.00402 -0.00402 -0.00000 0.94003 D46 -2.13793 -0.00002 0.00271 -0.00376 -0.00105 -2.13897 D47 -2.30223 0.00009 0.00311 -0.00233 0.00078 -2.30145 D48 0.90300 0.00001 0.00181 -0.00206 -0.00026 0.90274 D49 -0.01165 0.00001 0.00044 0.00081 0.00126 -0.01040 D50 -3.14139 0.00003 0.00035 0.00202 0.00237 -3.13901 D51 3.08047 0.00001 0.00039 0.00042 0.00080 3.08127 D52 -0.04926 0.00004 0.00030 0.00163 0.00192 -0.04734 D53 -1.65776 -0.00023 -0.00742 -0.00803 -0.01545 -1.67321 D54 1.53310 -0.00024 -0.00738 -0.00765 -0.01503 1.51807 D55 0.01948 -0.00003 0.00014 -0.00176 -0.00161 0.01786 D56 -3.13432 -0.00005 0.00024 -0.00300 -0.00277 -3.13709 D57 3.12575 0.00003 0.00009 0.00146 0.00155 3.12729 D58 -0.02805 0.00001 0.00018 0.00021 0.00039 -0.02766 D59 -2.62036 0.00002 -0.00401 0.00663 0.00263 -2.61773 D60 0.45621 0.00010 -0.00263 0.00636 0.00372 0.45993 D61 0.56449 -0.00002 -0.00324 0.00375 0.00051 0.56500 D62 -2.64212 0.00006 -0.00187 0.00347 0.00160 -2.64051 D63 3.13543 0.00002 0.00061 -0.00017 0.00044 3.13587 D64 0.00229 -0.00003 -0.00050 -0.00045 -0.00095 0.00134 Item Value Threshold Converged? Maximum Force 0.000578 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.037774 0.010000 NO RMS Displacement 0.008744 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.522761 0.000000 3 C 4.247024 4.155605 0.000000 4 C 5.216979 5.538319 1.390073 0.000000 5 C 1.539564 2.509650 3.356830 4.488631 0.000000 6 C 6.964083 8.432463 4.472649 3.242544 6.794480 7 C 3.604397 3.741487 1.400032 2.432791 3.076711 8 C 5.598159 6.407880 2.409934 1.393826 5.222622 9 C 4.142324 4.943078 2.413836 2.799601 4.080406 10 C 5.123376 6.159207 2.785258 2.422225 5.049247 11 C 2.541503 1.340477 3.113023 4.466255 1.514897 12 C 8.462819 9.839492 5.781601 4.450040 8.247832 13 C 3.244839 2.430126 2.500814 3.795029 2.621987 14 O 8.897429 10.638156 6.723376 5.456427 8.816772 15 O 9.296018 10.332084 6.188032 4.812582 8.961177 16 O 4.148569 2.809867 3.432441 4.634330 3.695810 17 O 6.810516 7.742806 3.655756 2.385525 6.473348 18 Cl 4.327978 5.349924 4.028222 4.544797 4.730715 19 Cl 6.287924 7.685828 4.527952 4.013547 6.517821 20 H 1.095624 4.434467 4.815333 5.600679 2.181181 21 H 1.095218 3.448282 5.089892 6.162375 2.183802 22 H 1.095850 3.971683 3.954750 4.813077 2.193906 23 H 4.416637 1.085977 4.517814 5.896402 3.500486 24 H 3.766927 1.087392 4.935918 6.281745 2.755566 25 H 4.370097 3.661302 1.086496 2.147141 3.157086 26 H 5.967068 6.126168 2.165213 1.085306 5.096559 27 H 2.160066 3.263754 2.690375 3.635614 1.096569 28 H 2.166953 2.603874 4.179506 5.289655 1.096241 29 H 6.502425 8.057117 4.230614 3.072726 6.259863 30 H 6.767897 8.590734 4.861879 3.815919 6.842448 31 H 9.860906 11.514539 7.535172 6.222467 9.741282 6 7 8 9 10 6 C 0.000000 7 C 4.992048 0.000000 8 C 2.357406 2.814146 0.000000 9 C 4.461776 1.405287 2.433381 0.000000 10 C 3.198586 2.435482 1.406592 1.403593 0.000000 11 C 7.190149 2.595798 5.233989 3.770592 4.951002 12 C 1.519244 6.406199 3.650169 5.872741 4.544535 13 C 6.493241 1.516082 4.325287 2.567723 3.845459 14 O 2.345713 7.311209 4.692917 6.756099 5.470813 15 O 2.437797 6.878362 4.074222 6.376544 5.035191 16 O 7.282488 2.371179 5.019030 3.050015 4.369166 17 O 1.419465 4.184115 1.370975 3.691268 2.416559 18 Cl 5.789644 2.736854 4.036242 1.745405 2.725870 19 Cl 3.425118 4.052265 2.713275 2.749809 1.743072 20 H 6.972008 4.366773 5.945711 4.807805 5.581561 21 H 7.993868 4.304480 6.535448 4.828574 5.942480 22 H 6.342278 3.085829 4.951870 3.300250 4.279914 23 H 8.893633 4.025370 6.725768 5.167326 6.419258 24 H 9.126419 4.663298 7.226609 5.881161 7.055645 25 H 5.297879 2.147233 3.393282 3.395657 3.871704 26 H 3.321032 3.422270 2.136895 3.884531 3.397444 27 H 5.866311 2.786581 4.439866 3.783058 4.498273 28 H 7.617408 4.087197 6.149656 5.160383 6.092217 29 H 1.099306 4.910724 2.614117 4.634955 3.582267 30 H 1.097383 5.099097 2.725741 4.336193 3.083293 31 H 3.187911 8.171709 5.480666 7.617460 6.298234 11 12 13 14 15 11 C 0.000000 12 C 8.630583 0.000000 13 C 1.509875 7.915962 0.000000 14 O 9.389083 1.356383 8.797430 0.000000 15 O 9.188482 1.203882 8.380210 2.263016 0.000000 16 O 2.388993 8.662870 1.218342 9.618391 9.033683 17 O 6.575993 2.383104 5.692821 3.566446 2.712641 18 Cl 4.318873 7.167585 3.123030 7.948413 7.703900 19 Cl 6.474924 4.488573 5.314944 5.273513 4.969202 20 H 3.487680 8.428265 4.236977 8.702874 9.353430 21 H 2.803774 9.501983 3.606628 9.948125 10.319946 22 H 2.822363 7.857741 2.977497 8.326717 8.683766 23 H 2.113290 10.269357 2.611367 11.163014 10.665161 24 H 2.123050 10.526311 3.447943 11.252878 11.062551 25 H 2.849781 6.531644 2.667424 7.446142 6.897087 26 H 5.155428 4.266949 4.662822 5.268140 4.517295 27 H 2.158952 7.281842 2.874308 7.839518 8.000153 28 H 2.134804 9.027315 3.513770 9.541409 9.746445 29 H 6.825433 2.141209 6.348422 2.613429 3.108649 30 H 7.294455 2.144225 6.564590 2.569753 3.145447 31 H 10.284491 1.880834 9.668922 0.976265 2.307037 16 17 18 19 20 16 O 0.000000 17 O 6.351452 0.000000 18 Cl 3.130955 5.140479 0.000000 19 Cl 5.644335 2.966579 3.173388 0.000000 20 H 5.205453 7.036137 5.073856 6.652007 0.000000 21 H 4.270131 7.785721 4.694743 7.031943 1.775036 22 H 3.803912 6.157456 3.328345 5.304267 1.770508 23 H 2.522054 8.060358 5.460549 7.903379 5.398198 24 H 3.886079 8.533884 6.294327 8.597004 4.514394 25 H 3.618680 4.529645 4.883625 5.614373 4.936601 26 H 5.519737 2.594192 5.629735 4.850026 6.253129 27 H 4.075134 5.610132 4.783178 6.029310 2.486495 28 H 4.502718 7.353983 5.805151 7.583038 2.502326 29 H 7.274603 2.087390 6.060387 4.155820 6.402419 30 H 7.316699 2.090515 5.400280 2.887226 6.736270 31 H 10.464039 4.256773 8.813911 6.026291 9.667715 21 22 23 24 25 21 H 0.000000 22 H 1.768732 0.000000 23 H 4.273265 4.701135 0.000000 24 H 3.574626 4.457763 1.859136 0.000000 25 H 5.147549 4.341573 4.058333 4.319700 0.000000 26 H 6.941170 5.687859 6.502884 6.771748 2.496348 27 H 3.076233 2.533632 4.177612 3.574529 2.534299 28 H 2.522876 3.088526 3.686758 2.395007 3.750188 29 H 7.573965 6.024995 8.621672 8.647957 4.913397 30 H 7.757404 6.044585 9.071866 9.298598 5.779991 31 H 10.914638 9.293563 12.014621 12.133832 8.230244 26 27 28 29 30 26 H 0.000000 27 H 4.151560 0.000000 28 H 5.747942 1.757847 0.000000 29 H 2.999513 5.261601 6.980489 0.000000 30 H 4.133069 6.003025 7.719922 1.775074 0.000000 31 H 5.943779 8.748672 10.451806 3.494863 3.467995 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345749 -0.926549 2.406017 2 6 0 -4.987403 -1.511645 -0.655433 3 6 0 -0.853725 -1.281971 -1.014613 4 6 0 0.534062 -1.350177 -1.055844 5 6 0 -3.320006 -1.865873 1.186482 6 6 0 3.333567 -0.704505 0.447475 7 6 0 -1.514135 -0.121992 -0.592242 8 6 0 1.296223 -0.255884 -0.650401 9 6 0 -0.746287 0.984749 -0.191788 10 6 0 0.655518 0.916265 -0.209874 11 6 0 -3.820677 -1.195190 -0.076223 12 6 0 4.802973 -0.911677 0.121851 13 6 0 -3.025049 -0.079263 -0.709788 14 8 0 5.472746 -1.219716 1.260399 15 8 0 5.317586 -0.830272 -0.963449 16 8 0 -3.558385 0.803228 -1.358725 17 8 0 2.662600 -0.319639 -0.742718 18 17 0 -1.528961 2.437291 0.377408 19 17 0 1.638570 2.267439 0.286347 20 1 0 -2.984614 -1.446122 3.300453 21 1 0 -4.363046 -0.571882 2.603044 22 1 0 -2.711202 -0.046669 2.250943 23 1 0 -5.330960 -0.981782 -1.538926 24 1 0 -5.624412 -2.299637 -0.260829 25 1 0 -1.444744 -2.133944 -1.339130 26 1 0 1.048405 -2.236854 -1.412415 27 1 0 -2.297605 -2.236261 1.045158 28 1 0 -3.945361 -2.743312 1.388413 29 1 0 2.926818 -1.643326 0.849524 30 1 0 3.245298 0.061332 1.228468 31 1 0 6.405810 -1.348501 1.003688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5598923 0.1582736 0.1411501 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.3792799561 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85519945 A.U. after 11 cycles Convg = 0.4392D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000551040 RMS 0.000094972 Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.42D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00146 0.00238 0.00544 0.01202 0.01489 Eigenvalues --- 0.01777 0.01791 0.01847 0.01883 0.01922 Eigenvalues --- 0.01987 0.01999 0.02030 0.02121 0.02255 Eigenvalues --- 0.02395 0.02678 0.02741 0.02811 0.03565 Eigenvalues --- 0.03826 0.03983 0.04392 0.05395 0.05456 Eigenvalues --- 0.05471 0.07157 0.08108 0.09504 0.11493 Eigenvalues --- 0.12912 0.14259 0.15944 0.15984 0.15989 Eigenvalues --- 0.15998 0.16008 0.16016 0.16033 0.16571 Eigenvalues --- 0.21636 0.22025 0.22354 0.22711 0.24448 Eigenvalues --- 0.24606 0.24686 0.24883 0.24992 0.25003 Eigenvalues --- 0.25042 0.25084 0.25290 0.26245 0.26871 Eigenvalues --- 0.28183 0.30296 0.34118 0.34364 0.34461 Eigenvalues --- 0.34512 0.34597 0.34799 0.34871 0.35189 Eigenvalues --- 0.35215 0.35399 0.38891 0.39224 0.39997 Eigenvalues --- 0.42423 0.43578 0.43838 0.44214 0.44406 Eigenvalues --- 0.44740 0.45092 0.48210 0.49006 0.53251 Eigenvalues --- 0.54450 0.55067 0.70969 0.78410 0.82159 Eigenvalues --- 0.93252 0.996911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.52399 -0.24092 -0.43262 -0.00115 0.35167 DIIS coeff's: -0.16942 -0.13230 0.17149 -0.08774 0.01196 DIIS coeff's: 0.01184 -0.01701 0.01020 Cosine: 0.902 > 0.500 Length: 1.540 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00559688 RMS(Int)= 0.00002105 Iteration 2 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90935 -0.00002 0.00003 -0.00020 -0.00017 2.90919 R2 2.07043 -0.00001 -0.00002 -0.00001 -0.00003 2.07040 R3 2.06966 -0.00000 0.00009 -0.00008 0.00001 2.06967 R4 2.07086 -0.00001 0.00004 -0.00008 -0.00004 2.07082 R5 2.53313 0.00000 0.00005 -0.00008 -0.00003 2.53311 R6 2.05220 -0.00027 -0.00055 -0.00000 -0.00055 2.05165 R7 2.05487 -0.00025 -0.00053 0.00001 -0.00051 2.05436 R8 2.62686 0.00000 0.00010 -0.00004 0.00005 2.62691 R9 2.64568 -0.00000 -0.00017 0.00020 0.00003 2.64571 R10 2.05318 -0.00012 -0.00041 0.00009 -0.00032 2.05286 R11 2.63395 -0.00001 0.00013 -0.00005 0.00007 2.63402 R12 2.05093 -0.00012 -0.00042 0.00009 -0.00033 2.05060 R13 2.86274 -0.00019 -0.00051 -0.00025 -0.00076 2.86198 R14 2.07222 0.00001 0.00022 -0.00007 0.00016 2.07237 R15 2.07160 0.00002 0.00010 0.00002 0.00013 2.07172 R16 2.87096 -0.00028 -0.00077 -0.00015 -0.00092 2.87003 R17 2.68240 -0.00013 0.00009 -0.00004 0.00005 2.68245 R18 2.07739 0.00000 -0.00006 0.00006 -0.00000 2.07739 R19 2.07375 -0.00004 -0.00019 -0.00005 -0.00025 2.07351 R20 2.65561 -0.00005 -0.00040 0.00019 -0.00021 2.65540 R21 2.86498 -0.00022 -0.00061 0.00011 -0.00050 2.86448 R22 2.65807 0.00008 0.00039 -0.00024 0.00015 2.65822 R23 2.59077 -0.00030 -0.00035 -0.00012 -0.00047 2.59029 R24 2.65241 -0.00001 0.00022 -0.00011 0.00011 2.65252 R25 3.29834 -0.00003 -0.00046 0.00016 -0.00031 3.29803 R26 3.29393 -0.00013 -0.00036 -0.00002 -0.00038 3.29355 R27 2.85325 -0.00041 -0.00001 -0.00048 -0.00049 2.85276 R28 2.56319 -0.00016 0.00016 0.00007 0.00023 2.56342 R29 2.27501 -0.00003 -0.00004 0.00006 0.00003 2.27503 R30 2.30233 -0.00001 -0.00005 -0.00001 -0.00006 2.30227 R31 1.84487 -0.00055 -0.00069 -0.00017 -0.00086 1.84402 A1 1.93032 -0.00003 -0.00034 0.00004 -0.00031 1.93001 A2 1.93436 -0.00001 -0.00019 0.00004 -0.00015 1.93421 A3 1.94777 0.00001 0.00059 -0.00027 0.00033 1.94809 A4 1.88901 0.00002 -0.00015 0.00013 -0.00001 1.88900 A5 1.88118 0.00001 -0.00016 0.00019 0.00003 1.88122 A6 1.87894 0.00001 0.00024 -0.00012 0.00012 1.87906 A7 2.10795 0.00001 0.00042 -0.00021 0.00021 2.10816 A8 2.12252 0.00002 0.00012 0.00004 0.00016 2.12268 A9 2.05271 -0.00003 -0.00054 0.00017 -0.00037 2.05234 A10 2.11827 -0.00004 -0.00016 -0.00012 -0.00027 2.11800 A11 2.08948 0.00001 0.00001 0.00010 0.00011 2.08959 A12 2.07511 0.00003 0.00017 0.00002 0.00019 2.07530 A13 2.09297 0.00003 0.00006 0.00016 0.00023 2.09319 A14 2.12112 -0.00002 -0.00019 0.00018 -0.00001 2.12112 A15 2.06899 -0.00001 0.00014 -0.00034 -0.00020 2.06879 A16 1.96559 0.00004 0.00094 -0.00032 0.00062 1.96621 A17 1.90050 0.00001 0.00035 -0.00019 0.00017 1.90066 A18 1.91017 -0.00004 -0.00056 0.00021 -0.00035 1.90982 A19 1.92865 -0.00005 -0.00017 -0.00041 -0.00058 1.92806 A20 1.89585 0.00003 -0.00001 0.00047 0.00046 1.89632 A21 1.86007 -0.00000 -0.00067 0.00028 -0.00038 1.85969 A22 1.89067 0.00003 0.00014 -0.00005 0.00009 1.89076 A23 1.89631 0.00001 -0.00008 0.00003 -0.00005 1.89626 A24 1.90234 -0.00003 -0.00015 0.00016 0.00002 1.90235 A25 1.94262 -0.00003 -0.00044 -0.00010 -0.00054 1.94207 A26 1.94926 0.00003 0.00036 0.00015 0.00051 1.94977 A27 1.88173 -0.00001 0.00016 -0.00019 -0.00003 1.88170 A28 2.07230 0.00003 0.00032 -0.00016 0.00018 2.07248 A29 2.06016 -0.00006 -0.00067 0.00023 -0.00044 2.05972 A30 2.14651 0.00002 0.00040 -0.00007 0.00033 2.14684 A31 2.09009 -0.00001 -0.00011 -0.00000 -0.00010 2.09000 A32 2.08160 -0.00023 -0.00110 -0.00041 -0.00151 2.08010 A33 2.11042 0.00024 0.00119 0.00039 0.00158 2.11201 A34 2.09856 0.00003 -0.00004 0.00013 0.00009 2.09865 A35 2.09824 0.00002 -0.00011 0.00007 -0.00006 2.09818 A36 2.08594 -0.00005 0.00018 -0.00022 -0.00006 2.08588 A37 2.09395 -0.00004 -0.00011 -0.00002 -0.00012 2.09383 A38 2.06944 0.00018 0.00046 0.00032 0.00077 2.07021 A39 2.11972 -0.00014 -0.00035 -0.00032 -0.00068 2.11904 A40 2.14516 0.00005 0.00008 0.00056 0.00064 2.14581 A41 2.03960 -0.00003 -0.00023 0.00003 -0.00020 2.03940 A42 2.09765 -0.00002 0.00025 -0.00064 -0.00038 2.09727 A43 1.90567 0.00008 0.00035 -0.00013 0.00021 1.90588 A44 2.21110 0.00009 0.00019 0.00021 0.00040 2.21150 A45 2.16639 -0.00017 -0.00053 -0.00008 -0.00061 2.16578 A46 2.06212 -0.00002 -0.00040 -0.00020 -0.00060 2.06152 A47 2.09206 -0.00007 -0.00002 0.00030 0.00029 2.09235 A48 2.12725 0.00009 0.00041 -0.00012 0.00030 2.12755 A49 1.85582 -0.00006 -0.00019 0.00002 -0.00017 1.85565 A50 2.01225 0.00018 0.00053 0.00064 0.00117 2.01342 D1 3.13452 0.00001 -0.00108 0.00095 -0.00012 3.13440 D2 -1.00311 -0.00000 -0.00040 0.00008 -0.00032 -1.00344 D3 1.02388 -0.00002 -0.00130 0.00042 -0.00088 1.02300 D4 1.03940 0.00002 -0.00055 0.00074 0.00019 1.03960 D5 -3.09823 0.00001 0.00013 -0.00014 -0.00001 -3.09824 D6 -1.07124 -0.00001 -0.00077 0.00021 -0.00057 -1.07180 D7 -1.05458 0.00002 -0.00111 0.00104 -0.00007 -1.05465 D8 1.09097 -0.00000 -0.00044 0.00016 -0.00027 1.09070 D9 3.11796 -0.00002 -0.00134 0.00051 -0.00083 3.11713 D10 3.09985 0.00003 0.00106 0.00022 0.00129 3.10114 D11 0.00062 0.00001 -0.00191 0.00145 -0.00046 0.00016 D12 -0.03743 -0.00001 0.00123 -0.00024 0.00099 -0.03644 D13 -3.13666 -0.00003 -0.00175 0.00099 -0.00076 -3.13742 D14 0.01857 0.00001 0.00011 0.00035 0.00046 0.01903 D15 -3.10739 -0.00001 -0.00081 -0.00002 -0.00084 -3.10822 D16 3.13284 0.00002 0.00089 0.00048 0.00138 3.13422 D17 0.00689 0.00000 -0.00003 0.00011 0.00008 0.00697 D18 -0.01105 0.00001 0.00016 0.00036 0.00053 -0.01052 D19 3.03501 0.00002 0.00087 0.00042 0.00130 3.03631 D20 -3.12554 -0.00000 -0.00062 0.00023 -0.00039 -3.12592 D21 -0.07948 0.00000 0.00008 0.00029 0.00038 -0.07910 D22 -0.00763 -0.00002 -0.00074 -0.00052 -0.00126 -0.00889 D23 -3.10013 -0.00002 -0.00068 -0.00013 -0.00081 -3.10093 D24 3.11879 0.00000 0.00015 -0.00015 0.00001 3.11879 D25 0.02629 0.00000 0.00022 0.00024 0.00045 0.02675 D26 -1.91676 0.00000 -0.00553 -0.00028 -0.00581 -1.92257 D27 1.18111 0.00002 -0.00248 -0.00153 -0.00400 1.17711 D28 2.23670 -0.00001 -0.00653 0.00049 -0.00604 2.23066 D29 -0.94861 0.00001 -0.00347 -0.00076 -0.00423 -0.95284 D30 0.20204 -0.00000 -0.00561 0.00010 -0.00552 0.19652 D31 -2.98327 0.00002 -0.00256 -0.00115 -0.00371 -2.98698 D32 3.09251 0.00002 -0.00081 -0.00062 -0.00143 3.09108 D33 -0.05638 -0.00000 -0.00109 -0.00091 -0.00199 -0.05837 D34 -1.07801 0.00000 -0.00131 -0.00075 -0.00206 -1.08007 D35 2.05629 -0.00002 -0.00159 -0.00104 -0.00263 2.05366 D36 0.96819 -0.00002 -0.00124 -0.00087 -0.00211 0.96608 D37 -2.18070 -0.00004 -0.00152 -0.00116 -0.00268 -2.18338 D38 3.00587 -0.00000 -0.00100 -0.00048 -0.00148 3.00438 D39 0.92210 -0.00001 -0.00073 -0.00043 -0.00116 0.92095 D40 -1.18209 0.00001 -0.00087 -0.00022 -0.00109 -1.18318 D41 -0.00722 -0.00002 0.00020 -0.00091 -0.00071 -0.00793 D42 -3.11643 -0.00000 0.00018 -0.00005 0.00014 -3.11629 D43 -3.04827 -0.00002 -0.00049 -0.00099 -0.00148 -3.04975 D44 0.12571 -0.00000 -0.00051 -0.00013 -0.00063 0.12508 D45 0.94003 0.00003 -0.00055 -0.00027 -0.00082 0.93921 D46 -2.13897 0.00003 -0.00083 0.00010 -0.00074 -2.13972 D47 -2.30145 0.00004 0.00018 -0.00021 -0.00002 -2.30147 D48 0.90274 0.00003 -0.00010 0.00015 0.00005 0.90279 D49 -0.01040 0.00001 0.00110 -0.00003 0.00107 -0.00933 D50 -3.13901 0.00005 0.00108 0.00204 0.00312 -3.13589 D51 3.08127 -0.00000 0.00098 -0.00045 0.00052 3.08179 D52 -0.04734 0.00003 0.00096 0.00162 0.00258 -0.04477 D53 -1.67321 -0.00011 -0.00732 -0.00402 -0.01134 -1.68454 D54 1.51807 -0.00011 -0.00722 -0.00361 -0.01083 1.50724 D55 0.01786 0.00000 -0.00082 0.00075 -0.00008 0.01779 D56 -3.13709 -0.00003 -0.00079 -0.00138 -0.00218 -3.13927 D57 3.12729 -0.00001 -0.00083 -0.00009 -0.00092 3.12638 D58 -0.02766 -0.00004 -0.00081 -0.00222 -0.00302 -0.03068 D59 -2.61773 0.00007 0.00486 0.00212 0.00698 -2.61076 D60 0.45993 0.00007 0.00515 0.00177 0.00690 0.46684 D61 0.56500 0.00004 0.00195 0.00328 0.00525 0.57026 D62 -2.64051 0.00005 0.00225 0.00293 0.00518 -2.63534 D63 3.13587 -0.00002 -0.00034 -0.00037 -0.00071 3.13516 D64 0.00134 0.00000 -0.00007 -0.00009 -0.00016 0.00118 Item Value Threshold Converged? Maximum Force 0.000551 0.002500 YES RMS Force 0.000095 0.001667 YES Maximum Displacement 0.032142 0.010000 NO RMS Displacement 0.005599 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.525726 0.000000 3 C 4.248227 4.149746 0.000000 4 C 5.217735 5.532279 1.390102 0.000000 5 C 1.539476 2.509716 3.358050 4.489087 0.000000 6 C 6.963812 8.430321 4.476697 3.247660 6.795401 7 C 3.603360 3.739096 1.400047 2.432642 3.076504 8 C 5.596885 6.403594 2.410149 1.393865 5.221495 9 C 4.139392 4.942315 2.413879 2.799457 4.078728 10 C 5.120754 6.157200 2.785509 2.422258 5.047478 11 C 2.541626 1.340462 3.111166 4.464165 1.514497 12 C 8.461092 9.834447 5.782582 4.451338 8.246168 13 C 3.242459 2.429738 2.500269 3.794534 2.621129 14 O 8.897534 10.636344 6.727782 5.461496 8.818191 15 O 9.292944 10.323691 6.185345 4.809443 8.956556 16 O 4.144185 2.811032 3.432322 4.634571 3.694205 17 O 6.808789 7.737374 3.654995 2.384290 6.471258 18 Cl 4.322236 5.352405 4.028047 4.544486 4.727575 19 Cl 6.285050 7.684523 4.528023 4.013827 6.515878 20 H 1.095609 4.436586 4.817616 5.602581 2.180871 21 H 1.095222 3.453086 5.090258 6.162528 2.183620 22 H 1.095830 3.975012 3.955831 4.813700 2.194046 23 H 4.419200 1.085684 4.510116 5.888615 3.500218 24 H 3.771699 1.087121 4.929760 6.275025 2.756071 25 H 4.372467 3.653531 1.086329 2.147095 3.159646 26 H 5.968418 6.118789 2.165088 1.085130 5.097368 27 H 2.160175 3.261762 2.692977 3.636924 1.096652 28 H 2.166671 2.604179 4.181151 5.290481 1.096308 29 H 6.497489 8.054111 4.236358 3.080969 6.258263 30 H 6.773909 8.593485 4.868873 3.823363 6.849356 31 H 9.859772 11.510523 7.537405 6.225104 9.740698 6 7 8 9 10 6 C 0.000000 7 C 4.992932 0.000000 8 C 2.358096 2.814149 0.000000 9 C 4.459837 1.405175 2.433415 0.000000 10 C 3.195428 2.435499 1.406670 1.403652 0.000000 11 C 7.190044 2.594885 5.232127 3.769843 4.949786 12 C 1.518756 6.405975 3.649954 5.871730 4.543274 13 C 6.493751 1.515817 4.325120 2.567621 3.845418 14 O 2.345577 7.312086 4.693384 6.753789 5.467552 15 O 2.437599 6.877544 4.073859 6.377974 5.037382 16 O 7.283036 2.371109 5.019887 3.050282 4.369898 17 O 1.419494 4.183863 1.370725 3.691796 2.417494 18 Cl 5.785212 2.736572 4.036117 1.745242 2.725729 19 Cl 3.419622 4.051711 2.713772 2.749162 1.742870 20 H 6.972386 4.366242 5.944916 4.804945 5.578963 21 H 7.993272 4.302945 6.534005 4.825574 5.939877 22 H 6.341025 3.084741 4.950587 3.297089 4.277185 23 H 8.890441 4.022314 6.720677 5.166802 6.417228 24 H 9.123897 4.660808 7.221597 5.880171 7.053196 25 H 5.303055 2.147226 3.393341 3.395574 3.871794 26 H 3.328539 3.422015 2.136659 3.884219 3.397254 27 H 5.867893 2.787287 4.439018 3.781842 4.496728 28 H 7.618822 4.087404 6.148681 5.158958 6.090561 29 H 1.099305 4.910497 2.614229 4.629873 3.575887 30 H 1.097252 5.102148 2.727488 4.334854 3.079636 31 H 3.187183 8.171600 5.480329 7.615407 6.295649 11 12 13 14 15 11 C 0.000000 12 C 8.628221 0.000000 13 C 1.509615 7.915396 0.000000 14 O 9.389269 1.356505 8.797928 0.000000 15 O 9.183723 1.203896 8.379084 2.262772 0.000000 16 O 2.388927 8.663278 1.218309 9.618694 9.035011 17 O 6.573339 2.382806 5.692413 3.566389 2.712770 18 Cl 4.318788 7.165590 3.123006 7.942832 7.706989 19 Cl 6.473682 4.487948 5.314153 5.267453 4.976233 20 H 3.487466 8.426951 4.234930 8.703763 9.350338 21 H 2.804063 9.500218 3.603595 9.947897 10.317203 22 H 2.822999 7.855885 2.975239 8.325559 8.681896 23 H 2.113156 10.263453 2.611060 11.159998 10.656268 24 H 2.122902 10.520223 3.447372 11.250802 11.052100 25 H 2.847772 6.532937 2.666865 7.452244 6.892980 26 H 5.153013 4.269086 4.662236 5.276169 4.511793 27 H 2.158243 7.280261 2.874482 7.841575 7.994905 28 H 2.134844 9.025591 3.513577 9.543466 9.740848 29 H 6.823873 2.140745 6.347734 2.614161 3.107653 30 H 7.298752 2.143712 6.567229 2.568661 3.145841 31 H 10.282905 1.880497 9.668430 0.975811 2.306291 16 17 18 19 20 16 O 0.000000 17 O 6.352522 0.000000 18 Cl 3.131077 5.141356 0.000000 19 Cl 5.643673 2.969440 3.172226 0.000000 20 H 5.201411 7.034764 5.067497 6.649153 0.000000 21 H 4.264412 7.783997 4.689041 7.029004 1.775019 22 H 3.799432 6.156036 3.322033 5.301262 1.770501 23 H 2.524624 8.054188 5.464836 7.902223 5.400039 24 H 3.886759 8.527348 6.296694 8.595551 4.518217 25 H 3.618446 4.528456 4.883335 5.614277 4.940290 26 H 5.520005 2.592122 5.629254 4.850267 6.255918 27 H 4.075042 5.607985 4.780473 6.027697 2.486446 28 H 4.501920 7.351756 5.802108 7.581075 2.501387 29 H 7.274182 2.087035 6.051120 4.146025 6.397313 30 H 7.317500 2.090789 5.395034 2.876992 6.744102 31 H 10.463947 4.256140 8.809688 6.022827 9.667198 21 22 23 24 25 21 H 0.000000 22 H 1.768794 0.000000 23 H 4.277700 4.704275 0.000000 24 H 3.582302 4.462544 1.858444 0.000000 25 H 5.148846 4.343542 4.047993 4.311562 0.000000 26 H 6.941851 5.688936 6.493290 6.763360 2.496298 27 H 3.076259 2.533901 4.175393 3.572127 2.538744 28 H 2.522615 3.088472 3.686814 2.395551 3.753478 29 H 7.568759 6.018381 8.618160 8.644436 4.921700 30 H 7.762627 6.048852 9.072705 9.302114 5.788528 31 H 10.913362 9.291763 12.009538 12.129097 8.233534 26 27 28 29 30 26 H 0.000000 27 H 4.153260 0.000000 28 H 5.749244 1.757715 0.000000 29 H 3.013752 5.261029 6.979824 0.000000 30 H 4.142612 6.011082 7.727730 1.774952 0.000000 31 H 5.948306 8.748377 10.451453 3.494624 3.466797 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345116 -0.914438 2.408758 2 6 0 -4.982778 -1.519501 -0.654362 3 6 0 -0.855295 -1.284253 -1.013443 4 6 0 0.532479 -1.353178 -1.054842 5 6 0 -3.319524 -1.859798 1.194004 6 6 0 3.334195 -0.696624 0.450688 7 6 0 -1.514741 -0.123171 -0.592547 8 6 0 1.295528 -0.258994 -0.650644 9 6 0 -0.746236 0.983840 -0.194497 10 6 0 0.655589 0.914574 -0.212539 11 6 0 -3.819382 -1.196196 -0.072280 12 6 0 4.801897 -0.911797 0.124847 13 6 0 -3.025533 -0.080784 -0.708361 14 8 0 5.473988 -1.204488 1.266220 15 8 0 5.314454 -0.848249 -0.962632 16 8 0 -3.560034 0.800613 -1.357763 17 8 0 2.661487 -0.326057 -0.743090 18 17 0 -1.527949 2.437410 0.372892 19 17 0 1.638317 2.267825 0.277925 20 1 0 -2.984453 -1.429998 3.305685 21 1 0 -4.362393 -0.558604 2.603796 22 1 0 -2.710211 -0.035538 2.249775 23 1 0 -5.325079 -0.995125 -1.541250 24 1 0 -5.618198 -2.308006 -0.258971 25 1 0 -1.446780 -2.136532 -1.335741 26 1 0 1.046252 -2.240753 -1.409461 27 1 0 -2.297187 -2.231279 1.054458 28 1 0 -3.944789 -2.736241 1.400844 29 1 0 2.925857 -1.629153 0.865563 30 1 0 3.249567 0.079259 1.221924 31 1 0 6.405516 -1.339651 1.008938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5598930 0.1583199 0.1412139 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.5666973521 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1723.85520455 A.U. after 10 cycles Convg = 0.9787D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000263329 RMS 0.000041730 Step number 15 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.53D+00 RLast= 2.54D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00153 0.00238 0.00580 0.00919 0.01494 Eigenvalues --- 0.01645 0.01785 0.01839 0.01913 0.01926 Eigenvalues --- 0.01986 0.02005 0.02038 0.02097 0.02262 Eigenvalues --- 0.02395 0.02683 0.02765 0.02898 0.03597 Eigenvalues --- 0.03862 0.03983 0.04408 0.05393 0.05454 Eigenvalues --- 0.05474 0.07154 0.08072 0.09506 0.11498 Eigenvalues --- 0.12926 0.14263 0.15942 0.15986 0.15992 Eigenvalues --- 0.16001 0.16009 0.16023 0.16043 0.16572 Eigenvalues --- 0.21770 0.22138 0.22440 0.22904 0.24443 Eigenvalues --- 0.24544 0.24643 0.24739 0.24993 0.25002 Eigenvalues --- 0.25058 0.25086 0.25318 0.26112 0.26634 Eigenvalues --- 0.28153 0.29593 0.33864 0.34134 0.34407 Eigenvalues --- 0.34512 0.34594 0.34636 0.34842 0.34947 Eigenvalues --- 0.35188 0.35337 0.37846 0.39419 0.40098 Eigenvalues --- 0.41780 0.42491 0.43834 0.43976 0.44269 Eigenvalues --- 0.44554 0.44864 0.45986 0.49017 0.50487 Eigenvalues --- 0.54350 0.55541 0.68993 0.76560 0.84336 Eigenvalues --- 0.93279 0.988981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.33069 -0.20342 -0.15166 -0.04126 0.05674 DIIS coeff's: 0.03626 -0.01695 -0.00337 -0.04118 0.02668 DIIS coeff's: 0.00523 0.00301 -0.00077 Cosine: 0.968 > 0.500 Length: 1.003 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00425297 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90919 0.00003 -0.00002 0.00009 0.00007 2.90925 R2 2.07040 0.00000 -0.00001 0.00001 -0.00001 2.07039 R3 2.06967 -0.00000 0.00002 -0.00002 0.00000 2.06967 R4 2.07082 -0.00001 -0.00001 -0.00001 -0.00002 2.07080 R5 2.53311 0.00002 0.00003 0.00001 0.00005 2.53315 R6 2.05165 -0.00007 -0.00038 0.00007 -0.00031 2.05134 R7 2.05436 -0.00005 -0.00035 0.00008 -0.00026 2.05410 R8 2.62691 -0.00003 0.00007 -0.00012 -0.00006 2.62686 R9 2.64571 -0.00000 -0.00006 0.00007 0.00001 2.64572 R10 2.05286 -0.00001 -0.00020 0.00007 -0.00013 2.05274 R11 2.63402 -0.00000 0.00004 -0.00000 0.00004 2.63406 R12 2.05060 -0.00000 -0.00021 0.00009 -0.00011 2.05048 R13 2.86198 -0.00002 -0.00042 0.00011 -0.00031 2.86168 R14 2.07237 0.00000 0.00010 -0.00003 0.00007 2.07244 R15 2.07172 -0.00001 0.00007 -0.00006 0.00001 2.07174 R16 2.87003 -0.00007 -0.00056 0.00006 -0.00051 2.86953 R17 2.68245 -0.00013 -0.00014 -0.00009 -0.00022 2.68223 R18 2.07739 0.00001 0.00001 0.00004 0.00005 2.07744 R19 2.07351 -0.00001 -0.00008 -0.00002 -0.00010 2.07341 R20 2.65540 0.00002 -0.00023 0.00020 -0.00004 2.65536 R21 2.86448 -0.00007 -0.00042 0.00013 -0.00029 2.86419 R22 2.65822 0.00001 0.00011 -0.00006 0.00005 2.65827 R23 2.59029 -0.00016 -0.00034 -0.00007 -0.00041 2.58989 R24 2.65252 0.00002 0.00011 0.00002 0.00013 2.65265 R25 3.29803 0.00005 -0.00017 0.00023 0.00006 3.29809 R26 3.29355 -0.00001 -0.00031 0.00014 -0.00016 3.29338 R27 2.85276 -0.00026 -0.00052 -0.00025 -0.00077 2.85199 R28 2.56342 -0.00021 -0.00005 -0.00009 -0.00014 2.56328 R29 2.27503 -0.00000 0.00000 0.00003 0.00004 2.27507 R30 2.30227 0.00005 -0.00000 0.00005 0.00005 2.30232 R31 1.84402 -0.00014 -0.00055 0.00006 -0.00049 1.84353 A1 1.93001 -0.00001 -0.00020 0.00008 -0.00013 1.92988 A2 1.93421 0.00001 -0.00011 0.00013 0.00002 1.93424 A3 1.94809 -0.00000 0.00021 -0.00012 0.00009 1.94818 A4 1.88900 -0.00000 -0.00001 -0.00001 -0.00002 1.88898 A5 1.88122 0.00001 0.00001 0.00003 0.00004 1.88126 A6 1.87906 -0.00000 0.00010 -0.00011 -0.00000 1.87906 A7 2.10816 -0.00001 0.00014 -0.00013 0.00001 2.10817 A8 2.12268 0.00000 0.00008 -0.00000 0.00008 2.12276 A9 2.05234 0.00001 -0.00022 0.00014 -0.00008 2.05226 A10 2.11800 0.00000 -0.00019 0.00009 -0.00010 2.11790 A11 2.08959 0.00000 0.00010 0.00001 0.00010 2.08969 A12 2.07530 -0.00001 0.00010 -0.00009 0.00001 2.07531 A13 2.09319 0.00002 0.00011 0.00008 0.00019 2.09338 A14 2.12112 0.00000 -0.00009 0.00016 0.00008 2.12120 A15 2.06879 -0.00003 -0.00001 -0.00025 -0.00027 2.06852 A16 1.96621 0.00001 0.00037 -0.00010 0.00026 1.96647 A17 1.90066 -0.00000 0.00009 -0.00007 0.00003 1.90069 A18 1.90982 -0.00000 -0.00022 0.00012 -0.00010 1.90972 A19 1.92806 -0.00000 -0.00029 0.00006 -0.00023 1.92784 A20 1.89632 -0.00000 0.00025 -0.00012 0.00012 1.89644 A21 1.85969 0.00000 -0.00023 0.00013 -0.00010 1.85959 A22 1.89076 -0.00001 0.00012 -0.00009 0.00003 1.89079 A23 1.89626 -0.00000 -0.00002 -0.00008 -0.00010 1.89616 A24 1.90235 -0.00000 -0.00004 0.00007 0.00003 1.90238 A25 1.94207 0.00000 -0.00019 0.00001 -0.00018 1.94190 A26 1.94977 0.00002 0.00024 0.00016 0.00039 1.95016 A27 1.88170 -0.00001 -0.00012 -0.00006 -0.00018 1.88152 A28 2.07248 -0.00002 0.00018 -0.00020 -0.00002 2.07246 A29 2.05972 0.00001 -0.00022 0.00008 -0.00014 2.05958 A30 2.14684 0.00001 0.00007 0.00010 0.00017 2.14701 A31 2.09000 -0.00001 -0.00003 -0.00004 -0.00007 2.08992 A32 2.08010 -0.00008 -0.00058 -0.00028 -0.00085 2.07924 A33 2.11201 0.00009 0.00059 0.00032 0.00091 2.11292 A34 2.09865 0.00002 0.00005 0.00010 0.00014 2.09879 A35 2.09818 0.00000 -0.00015 0.00009 -0.00006 2.09812 A36 2.08588 -0.00002 0.00011 -0.00014 -0.00003 2.08585 A37 2.09383 -0.00002 -0.00011 -0.00000 -0.00012 2.09372 A38 2.07021 0.00004 0.00031 0.00003 0.00034 2.07055 A39 2.11904 -0.00002 -0.00022 -0.00002 -0.00023 2.11881 A40 2.14581 -0.00001 0.00025 -0.00004 0.00020 2.14601 A41 2.03940 0.00002 -0.00016 0.00023 0.00007 2.03947 A42 2.09727 -0.00001 -0.00004 -0.00019 -0.00023 2.09704 A43 1.90588 0.00002 0.00023 -0.00010 0.00013 1.90602 A44 2.21150 0.00002 0.00021 -0.00003 0.00018 2.21168 A45 2.16578 -0.00004 -0.00044 0.00013 -0.00031 2.16546 A46 2.06152 0.00004 -0.00028 0.00018 -0.00009 2.06143 A47 2.09235 -0.00006 -0.00003 -0.00009 -0.00011 2.09223 A48 2.12755 0.00002 0.00028 -0.00010 0.00018 2.12773 A49 1.85565 -0.00005 -0.00022 -0.00007 -0.00029 1.85536 A50 2.01342 0.00008 0.00042 0.00037 0.00079 2.01421 D1 3.13440 -0.00000 -0.00065 0.00052 -0.00013 3.13427 D2 -1.00344 -0.00000 -0.00070 0.00048 -0.00022 -1.00366 D3 1.02300 0.00000 -0.00104 0.00066 -0.00038 1.02262 D4 1.03960 -0.00000 -0.00043 0.00039 -0.00003 1.03956 D5 -3.09824 -0.00000 -0.00048 0.00036 -0.00013 -3.09836 D6 -1.07180 -0.00000 -0.00082 0.00054 -0.00028 -1.07209 D7 -1.05465 0.00000 -0.00063 0.00052 -0.00010 -1.05476 D8 1.09070 0.00000 -0.00068 0.00048 -0.00020 1.09050 D9 3.11713 0.00000 -0.00102 0.00067 -0.00036 3.11678 D10 3.10114 0.00001 0.00037 0.00039 0.00076 3.10190 D11 0.00016 -0.00000 -0.00084 0.00029 -0.00055 -0.00039 D12 -0.03644 -0.00001 0.00069 -0.00046 0.00023 -0.03621 D13 -3.13742 -0.00002 -0.00053 -0.00056 -0.00109 -3.13851 D14 0.01903 -0.00001 0.00023 -0.00091 -0.00069 0.01835 D15 -3.10822 -0.00001 -0.00023 -0.00048 -0.00071 -3.10894 D16 3.13422 -0.00001 0.00065 -0.00057 0.00009 3.13431 D17 0.00697 -0.00000 0.00020 -0.00013 0.00006 0.00703 D18 -0.01052 0.00001 -0.00007 0.00062 0.00055 -0.00997 D19 3.03631 0.00000 0.00034 0.00035 0.00069 3.03700 D20 -3.12592 0.00000 -0.00049 0.00028 -0.00022 -3.12614 D21 -0.07910 -0.00000 -0.00009 0.00000 -0.00008 -0.07918 D22 -0.00889 0.00000 -0.00036 0.00022 -0.00015 -0.00904 D23 -3.10093 0.00000 -0.00016 0.00033 0.00016 -3.10077 D24 3.11879 -0.00000 0.00008 -0.00020 -0.00012 3.11867 D25 0.02675 0.00000 0.00028 -0.00009 0.00019 0.02694 D26 -1.92257 0.00001 -0.00160 0.00102 -0.00058 -1.92316 D27 1.17711 0.00002 -0.00035 0.00113 0.00078 1.17789 D28 2.23066 0.00001 -0.00176 0.00113 -0.00063 2.23002 D29 -0.95284 0.00002 -0.00052 0.00125 0.00073 -0.95211 D30 0.19652 0.00001 -0.00147 0.00101 -0.00046 0.19606 D31 -2.98698 0.00002 -0.00022 0.00113 0.00091 -2.98607 D32 3.09108 0.00000 -0.00050 -0.00066 -0.00115 3.08993 D33 -0.05837 -0.00000 -0.00063 -0.00058 -0.00120 -0.05958 D34 -1.08007 -0.00000 -0.00066 -0.00075 -0.00141 -1.08148 D35 2.05366 -0.00000 -0.00079 -0.00067 -0.00146 2.05220 D36 0.96608 -0.00002 -0.00084 -0.00083 -0.00167 0.96441 D37 -2.18338 -0.00002 -0.00096 -0.00075 -0.00172 -2.18509 D38 3.00438 -0.00000 -0.00044 -0.00024 -0.00068 3.00371 D39 0.92095 0.00000 -0.00038 -0.00008 -0.00047 0.92048 D40 -1.18318 0.00000 -0.00026 -0.00012 -0.00038 -1.18356 D41 -0.00793 0.00001 0.00005 0.00036 0.00041 -0.00752 D42 -3.11629 -0.00002 -0.00010 -0.00115 -0.00125 -3.11754 D43 -3.04975 0.00001 -0.00037 0.00065 0.00029 -3.04947 D44 0.12508 -0.00002 -0.00051 -0.00086 -0.00137 0.12371 D45 0.93921 0.00001 0.00031 -0.00014 0.00017 0.93938 D46 -2.13972 0.00002 0.00059 -0.00001 0.00058 -2.13913 D47 -2.30147 0.00000 0.00074 -0.00045 0.00030 -2.30117 D48 0.90279 0.00001 0.00102 -0.00031 0.00071 0.90350 D49 -0.00933 0.00001 0.00035 0.00075 0.00110 -0.00823 D50 -3.13589 0.00001 0.00119 0.00032 0.00151 -3.13438 D51 3.08179 0.00000 0.00010 0.00062 0.00073 3.08252 D52 -0.04477 0.00001 0.00095 0.00019 0.00114 -0.04363 D53 -1.68454 -0.00006 -0.00425 -0.00242 -0.00667 -1.69121 D54 1.50724 -0.00006 -0.00403 -0.00230 -0.00633 1.50092 D55 0.01779 -0.00002 -0.00019 -0.00104 -0.00123 0.01655 D56 -3.13927 -0.00002 -0.00105 -0.00060 -0.00165 -3.14092 D57 3.12638 0.00001 -0.00005 0.00046 0.00041 3.12679 D58 -0.03068 0.00001 -0.00091 0.00091 -0.00000 -0.03068 D59 -2.61076 0.00004 0.00330 0.00169 0.00499 -2.60577 D60 0.46684 0.00003 0.00300 0.00155 0.00455 0.47139 D61 0.57026 0.00003 0.00212 0.00158 0.00370 0.57396 D62 -2.63534 0.00002 0.00182 0.00145 0.00326 -2.63207 D63 3.13516 -0.00001 -0.00021 -0.00011 -0.00032 3.13484 D64 0.00118 -0.00000 -0.00009 -0.00019 -0.00028 0.00090 Item Value Threshold Converged? Maximum Force 0.000263 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.018054 0.010000 NO RMS Displacement 0.004256 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.526226 0.000000 3 C 4.253751 4.146277 0.000000 4 C 5.223719 5.528657 1.390072 0.000000 5 C 1.539511 2.509729 3.360186 4.490795 0.000000 6 C 6.971154 8.429618 4.479224 3.250606 6.798134 7 C 3.606507 3.737571 1.400052 2.432552 3.076682 8 C 5.602339 6.401125 2.410275 1.393887 5.222273 9 C 4.141675 4.941843 2.413854 2.799294 4.077724 10 C 5.124974 6.156141 2.785672 2.422248 5.047431 11 C 2.541742 1.340485 3.110601 4.463404 1.514333 12 C 8.467681 9.831941 5.783278 4.452114 8.247526 13 C 3.242544 2.429458 2.500035 3.794282 2.620459 14 O 8.905645 10.636200 6.730636 5.464485 8.821747 15 O 9.298329 10.318740 6.183671 4.807568 8.955903 16 O 4.142506 2.811831 3.431882 4.634275 3.693120 17 O 6.814400 7.734160 3.654469 2.383527 6.471668 18 Cl 4.322242 5.354054 4.028044 4.544371 4.725785 19 Cl 6.289090 7.684033 4.528106 4.013938 6.515620 20 H 1.095605 4.436875 4.823688 5.609425 2.180806 21 H 1.095223 3.453893 5.094956 6.167919 2.183668 22 H 1.095819 3.975665 3.963412 4.822102 2.194134 23 H 4.419710 1.085520 4.505106 5.883478 3.500036 24 H 3.772397 1.086981 4.926011 6.270892 2.756240 25 H 4.378019 3.648871 1.086261 2.147074 3.162913 26 H 5.974909 6.114469 2.165057 1.085070 5.099660 27 H 2.160253 3.261466 2.695517 3.638526 1.096690 28 H 2.166632 2.604341 4.181510 5.290320 1.096316 29 H 6.502544 8.053504 4.240310 3.086006 6.260110 30 H 6.784880 8.595747 4.873103 3.827601 6.855366 31 H 9.867125 11.508927 7.538867 6.226597 9.743065 6 7 8 9 10 6 C 0.000000 7 C 4.993591 0.000000 8 C 2.358403 2.814237 0.000000 9 C 4.458527 1.405156 2.433415 0.000000 10 C 3.193503 2.435640 1.406695 1.403722 0.000000 11 C 7.190964 2.594333 5.231510 3.769284 4.949394 12 C 1.518488 6.405940 3.649726 5.870953 4.542375 13 C 6.494308 1.515665 4.325073 2.567585 3.845452 14 O 2.345403 7.312744 4.693467 6.752099 5.465356 15 O 2.437478 6.876981 4.073479 6.378583 5.038386 16 O 7.283036 2.370916 5.019899 3.050426 4.369937 17 O 1.419376 4.183725 1.370510 3.692039 2.417953 18 Cl 5.782918 2.736537 4.036162 1.745276 2.725793 19 Cl 3.415978 4.051607 2.713987 2.748969 1.742784 20 H 6.980876 4.369162 5.950867 4.806705 5.583100 21 H 8.001028 4.306387 6.539744 4.829264 5.945226 22 H 6.350103 3.089639 4.958555 3.301044 4.283573 23 H 8.888504 4.020281 6.717245 5.166469 6.415819 24 H 9.123063 4.659136 7.218681 5.879504 7.051905 25 H 5.306401 2.147183 3.393409 3.395494 3.871889 26 H 3.332789 3.421928 2.136463 3.883999 3.397095 27 H 5.869250 2.786184 4.438364 3.778468 4.494372 28 H 7.620391 4.086802 6.147972 5.157577 6.089659 29 H 1.099332 4.910859 2.614451 4.626936 3.572344 30 H 1.097201 5.104063 2.728421 4.333842 3.077450 31 H 3.186606 8.171568 5.479843 7.613786 6.293731 11 12 13 14 15 11 C 0.000000 12 C 8.627801 0.000000 13 C 1.509208 7.915228 0.000000 14 O 9.390703 1.356430 8.798565 0.000000 15 O 9.181535 1.203915 8.378284 2.262535 0.000000 16 O 2.388700 8.662982 1.218333 9.618542 9.034837 17 O 6.572266 2.382517 5.692132 3.566092 2.712723 18 Cl 4.318680 7.164549 3.122963 7.939703 7.708626 19 Cl 6.473305 4.487023 5.313857 5.262998 4.979777 20 H 3.487433 8.434718 4.234842 8.713444 9.356637 21 H 2.804278 9.507329 3.604020 9.956574 10.323137 22 H 2.823324 7.864646 2.975767 8.334881 8.690342 23 H 2.113044 10.259706 2.610880 11.158397 10.650205 24 H 2.122850 10.517226 3.446945 11.250723 11.046028 25 H 2.847287 6.533968 2.666601 7.456377 6.890547 26 H 5.152274 4.270283 4.662024 5.280880 4.508482 27 H 2.157963 7.280222 2.873348 7.843837 7.992802 28 H 2.134796 9.025363 3.512977 9.546105 9.737884 29 H 6.824527 2.140455 6.348071 2.614573 3.107061 30 H 7.302205 2.143459 6.569052 2.567809 3.146143 31 H 10.283194 1.880047 9.668341 0.975552 2.305579 16 17 18 19 20 16 O 0.000000 17 O 6.352468 0.000000 18 Cl 3.130920 5.141920 0.000000 19 Cl 5.643083 2.970921 3.171879 0.000000 20 H 5.199711 7.041094 5.066608 6.653172 0.000000 21 H 4.262879 7.790013 4.691677 7.034845 1.775003 22 H 3.797528 6.164316 3.321870 5.306914 1.770514 23 H 2.526334 8.049932 5.467517 7.901550 5.400335 24 H 3.887338 8.523499 6.298417 8.595042 4.518712 25 H 3.617889 4.527710 4.883264 5.614289 4.946711 26 H 5.519761 2.590770 5.629078 4.850274 6.263681 27 H 4.073844 5.606930 4.776015 6.024778 2.486486 28 H 4.501371 7.350436 5.800838 7.580290 2.501082 29 H 7.274172 2.086830 6.046376 4.140025 6.403138 30 H 7.317772 2.090919 5.392372 2.870572 6.756823 31 H 10.463343 4.255409 8.807182 6.019785 9.676081 21 22 23 24 25 21 H 0.000000 22 H 1.768783 0.000000 23 H 4.278676 4.704996 0.000000 24 H 3.583378 4.463295 1.858138 0.000000 25 H 5.152914 4.350677 4.041221 4.306554 0.000000 26 H 6.947381 5.697757 6.487067 6.758314 2.496372 27 H 3.076347 2.533972 4.174765 3.571967 2.544207 28 H 2.522688 3.088482 3.686789 2.395928 3.754710 29 H 7.574009 6.024709 8.616654 8.643609 4.927385 30 H 7.774253 6.060896 9.073329 9.304946 5.793831 31 H 10.921339 9.300679 12.006493 12.127316 8.235894 26 27 28 29 30 26 H 0.000000 27 H 4.156232 0.000000 28 H 5.749417 1.757688 0.000000 29 H 3.022153 5.261935 6.980638 0.000000 30 H 4.148000 6.015363 7.733217 1.774814 0.000000 31 H 5.950904 8.749416 10.452603 3.494425 3.465887 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351967 -0.905947 2.411065 2 6 0 -4.979791 -1.523757 -0.655329 3 6 0 -0.855741 -1.286129 -1.012196 4 6 0 0.531985 -1.355769 -1.053010 5 6 0 -3.321203 -1.854598 1.198955 6 6 0 3.335157 -0.692194 0.453090 7 6 0 -1.514653 -0.124370 -0.592317 8 6 0 1.295647 -0.261517 -0.650079 9 6 0 -0.745627 0.982659 -0.195394 10 6 0 0.656248 0.913106 -0.213933 11 6 0 -3.819006 -1.195929 -0.070514 12 6 0 4.801857 -0.911949 0.127047 13 6 0 -3.025301 -0.081721 -0.707914 14 8 0 5.475540 -1.194684 1.269901 15 8 0 5.312969 -0.859212 -0.961712 16 8 0 -3.559543 0.798873 -1.358664 17 8 0 2.661281 -0.330601 -0.742640 18 17 0 -1.526790 2.437747 0.368955 19 17 0 1.639059 2.267485 0.272928 20 1 0 -2.992684 -1.418442 3.310295 21 1 0 -4.370485 -0.551682 2.602460 22 1 0 -2.718443 -0.026178 2.251468 23 1 0 -5.320279 -1.003199 -1.544959 24 1 0 -5.614512 -2.312546 -0.259768 25 1 0 -1.447574 -2.138485 -1.333423 26 1 0 1.045506 -2.243992 -1.406185 27 1 0 -2.297680 -2.224261 1.063022 28 1 0 -3.944992 -2.731872 1.406767 29 1 0 2.926198 -1.620888 0.875952 30 1 0 3.252634 0.089712 1.218375 31 1 0 6.406119 -1.333435 1.012074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599658 0.1582886 0.1412146 317 basis functions, 628 primitive gaussians, 317 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.5763112723 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1723.85520554 A.U. after 9 cycles Convg = 0.7515D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000120698 RMS 0.000022642 Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 1.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00163 0.00238 0.00539 0.00801 0.01541 Eigenvalues --- 0.01600 0.01784 0.01840 0.01925 0.01948 Eigenvalues --- 0.01988 0.02014 0.02050 0.02180 0.02270 Eigenvalues --- 0.02393 0.02679 0.02781 0.02877 0.03647 Eigenvalues --- 0.03882 0.03984 0.04444 0.05392 0.05468 Eigenvalues --- 0.05502 0.07152 0.07997 0.09510 0.11497 Eigenvalues --- 0.12988 0.14276 0.15951 0.15985 0.15988 Eigenvalues --- 0.16006 0.16012 0.16021 0.16101 0.16586 Eigenvalues --- 0.20947 0.22077 0.22391 0.22496 0.24355 Eigenvalues --- 0.24580 0.24696 0.24850 0.24993 0.25033 Eigenvalues --- 0.25057 0.25092 0.25289 0.26142 0.26525 Eigenvalues --- 0.28144 0.28922 0.34106 0.34234 0.34478 Eigenvalues --- 0.34512 0.34606 0.34839 0.34883 0.35139 Eigenvalues --- 0.35209 0.35498 0.37025 0.39425 0.40086 Eigenvalues --- 0.40184 0.42484 0.43795 0.43858 0.44265 Eigenvalues --- 0.44595 0.44837 0.45396 0.49010 0.51454 Eigenvalues --- 0.54385 0.55545 0.68581 0.77842 0.85008 Eigenvalues --- 0.93286 0.993211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.24051 -0.10159 -0.29437 0.08611 0.06912 DIIS coeff's: 0.05083 -0.07256 -0.03531 0.05567 0.00371 DIIS coeff's: 0.00032 0.00090 -0.00334 Cosine: 0.959 > 0.500 Length: 1.224 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00135826 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90925 0.00001 -0.00004 0.00007 0.00003 2.90929 R2 2.07039 0.00000 0.00001 -0.00001 0.00000 2.07039 R3 2.06967 -0.00000 -0.00002 0.00002 -0.00001 2.06966 R4 2.07080 0.00001 -0.00003 0.00004 0.00001 2.07081 R5 2.53315 0.00000 0.00004 -0.00001 0.00003 2.53318 R6 2.05134 0.00005 -0.00000 0.00005 0.00004 2.05138 R7 2.05410 0.00005 0.00003 0.00002 0.00004 2.05414 R8 2.62686 -0.00002 -0.00003 -0.00004 -0.00007 2.62678 R9 2.64572 0.00000 0.00002 -0.00002 0.00000 2.64572 R10 2.05274 0.00003 0.00006 -0.00001 0.00006 2.05279 R11 2.63406 0.00001 -0.00002 0.00006 0.00004 2.63411 R12 2.05048 0.00003 0.00007 -0.00002 0.00006 2.05054 R13 2.86168 0.00005 0.00001 0.00011 0.00012 2.86179 R14 2.07244 -0.00001 -0.00001 -0.00002 -0.00003 2.07242 R15 2.07174 -0.00001 -0.00001 -0.00002 -0.00003 2.07171 R16 2.86953 0.00006 0.00002 0.00007 0.00009 2.86962 R17 2.68223 -0.00005 -0.00010 -0.00006 -0.00016 2.68207 R18 2.07744 0.00001 0.00004 0.00000 0.00004 2.07748 R19 2.07341 0.00000 -0.00001 -0.00002 -0.00003 2.07338 R20 2.65536 0.00001 0.00009 -0.00007 0.00001 2.65537 R21 2.86419 0.00003 -0.00008 0.00010 0.00002 2.86421 R22 2.65827 0.00000 -0.00005 0.00006 0.00001 2.65828 R23 2.58989 -0.00002 -0.00010 -0.00003 -0.00012 2.58977 R24 2.65265 -0.00002 -0.00003 0.00002 -0.00002 2.65263 R25 3.29809 0.00005 0.00013 0.00005 0.00018 3.29828 R26 3.29338 0.00004 0.00007 0.00006 0.00013 3.29352 R27 2.85199 -0.00009 -0.00039 -0.00004 -0.00042 2.85157 R28 2.56328 -0.00012 -0.00017 -0.00006 -0.00023 2.56305 R29 2.27507 0.00002 0.00003 0.00000 0.00003 2.27510 R30 2.30232 0.00006 0.00004 0.00004 0.00008 2.30240 R31 1.84353 0.00010 -0.00001 0.00007 0.00006 1.84359 A1 1.92988 0.00001 -0.00005 0.00009 0.00004 1.92992 A2 1.93424 0.00001 0.00006 0.00001 0.00006 1.93430 A3 1.94818 -0.00002 -0.00011 -0.00003 -0.00014 1.94804 A4 1.88898 -0.00000 0.00004 -0.00001 0.00003 1.88901 A5 1.88126 0.00001 0.00006 -0.00001 0.00005 1.88130 A6 1.87906 0.00000 0.00001 -0.00004 -0.00004 1.87902 A7 2.10817 -0.00000 -0.00015 0.00009 -0.00006 2.10811 A8 2.12276 -0.00001 0.00001 -0.00007 -0.00005 2.12270 A9 2.05226 0.00001 0.00014 -0.00003 0.00011 2.05237 A10 2.11790 0.00001 -0.00006 0.00009 0.00004 2.11794 A11 2.08969 0.00000 0.00006 -0.00003 0.00003 2.08972 A12 2.07531 -0.00001 -0.00000 -0.00006 -0.00007 2.07525 A13 2.09338 0.00000 0.00012 -0.00004 0.00008 2.09346 A14 2.12120 0.00001 0.00007 0.00004 0.00012 2.12131 A15 2.06852 -0.00002 -0.00019 0.00000 -0.00019 2.06833 A16 1.96647 -0.00004 -0.00004 -0.00013 -0.00017 1.96631 A17 1.90069 -0.00000 -0.00010 -0.00002 -0.00013 1.90057 A18 1.90972 0.00002 0.00011 0.00006 0.00017 1.90989 A19 1.92784 0.00001 -0.00014 0.00008 -0.00006 1.92777 A20 1.89644 0.00001 0.00002 0.00003 0.00006 1.89649 A21 1.85959 0.00000 0.00016 -0.00001 0.00015 1.85974 A22 1.89079 -0.00001 -0.00003 -0.00000 -0.00003 1.89076 A23 1.89616 -0.00000 -0.00001 -0.00006 -0.00007 1.89609 A24 1.90238 0.00000 0.00001 -0.00001 0.00000 1.90238 A25 1.94190 0.00000 0.00001 -0.00003 -0.00002 1.94187 A26 1.95016 0.00001 0.00015 0.00004 0.00019 1.95035 A27 1.88152 -0.00000 -0.00014 0.00006 -0.00008 1.88145 A28 2.07246 -0.00002 -0.00006 -0.00005 -0.00011 2.07235 A29 2.05958 0.00002 0.00022 -0.00006 0.00016 2.05974 A30 2.14701 0.00000 -0.00016 0.00013 -0.00003 2.14698 A31 2.08992 -0.00001 -0.00005 -0.00005 -0.00010 2.08982 A32 2.07924 -0.00001 -0.00021 -0.00007 -0.00028 2.07896 A33 2.11292 0.00002 0.00026 0.00011 0.00037 2.11329 A34 2.09879 0.00001 0.00007 0.00002 0.00009 2.09888 A35 2.09812 0.00001 -0.00005 0.00003 -0.00002 2.09810 A36 2.08585 -0.00002 -0.00002 -0.00006 -0.00008 2.08577 A37 2.09372 0.00001 -0.00002 0.00002 0.00000 2.09372 A38 2.07055 -0.00001 0.00013 -0.00008 0.00006 2.07061 A39 2.11881 0.00000 -0.00012 0.00005 -0.00007 2.11874 A40 2.14601 -0.00001 -0.00000 -0.00008 -0.00008 2.14593 A41 2.03947 0.00004 0.00005 0.00018 0.00023 2.03970 A42 2.09704 -0.00004 -0.00005 -0.00010 -0.00015 2.09688 A43 1.90602 0.00000 0.00001 0.00006 0.00007 1.90609 A44 2.21168 -0.00002 0.00003 -0.00009 -0.00006 2.21161 A45 2.16546 0.00002 -0.00005 0.00004 -0.00001 2.16545 A46 2.06143 -0.00001 0.00000 0.00005 0.00005 2.06148 A47 2.09223 0.00001 -0.00010 0.00000 -0.00010 2.09214 A48 2.12773 0.00000 0.00009 -0.00004 0.00005 2.12778 A49 1.85536 0.00001 -0.00012 0.00019 0.00007 1.85543 A50 2.01421 0.00004 0.00036 0.00003 0.00038 2.01459 D1 3.13427 0.00000 0.00038 -0.00013 0.00025 3.13452 D2 -1.00366 -0.00000 0.00010 -0.00013 -0.00003 -1.00369 D3 1.02262 0.00001 0.00030 -0.00013 0.00017 1.02279 D4 1.03956 -0.00000 0.00032 -0.00018 0.00014 1.03971 D5 -3.09836 -0.00001 0.00004 -0.00018 -0.00014 -3.09850 D6 -1.07209 0.00000 0.00024 -0.00018 0.00006 -1.07202 D7 -1.05476 0.00000 0.00035 -0.00011 0.00024 -1.05451 D8 1.09050 -0.00001 0.00007 -0.00011 -0.00004 1.09046 D9 3.11678 0.00001 0.00027 -0.00011 0.00016 3.11694 D10 3.10190 -0.00001 0.00010 -0.00040 -0.00030 3.10161 D11 -0.00039 -0.00001 0.00038 -0.00064 -0.00025 -0.00065 D12 -0.03621 -0.00000 -0.00020 0.00022 0.00002 -0.03619 D13 -3.13851 0.00000 0.00008 -0.00002 0.00007 -3.13844 D14 0.01835 0.00001 -0.00019 0.00042 0.00023 0.01857 D15 -3.10894 0.00000 -0.00023 0.00013 -0.00010 -3.10904 D16 3.13431 0.00000 0.00009 0.00016 0.00025 3.13456 D17 0.00703 -0.00000 0.00005 -0.00013 -0.00008 0.00695 D18 -0.00997 -0.00000 0.00023 -0.00023 0.00000 -0.00997 D19 3.03700 0.00000 0.00014 0.00006 0.00019 3.03719 D20 -3.12614 -0.00000 -0.00005 0.00003 -0.00002 -3.12616 D21 -0.07918 0.00000 -0.00014 0.00031 0.00017 -0.07900 D22 -0.00904 -0.00000 -0.00005 -0.00020 -0.00025 -0.00928 D23 -3.10077 -0.00000 -0.00001 -0.00006 -0.00007 -3.10084 D24 3.11867 0.00000 -0.00001 0.00008 0.00007 3.11875 D25 0.02694 0.00000 0.00003 0.00022 0.00025 0.02719 D26 -1.92316 0.00001 0.00114 0.00076 0.00190 -1.92125 D27 1.17789 0.00000 0.00085 0.00101 0.00187 1.17976 D28 2.23002 0.00003 0.00141 0.00082 0.00223 2.23225 D29 -0.95211 0.00002 0.00112 0.00107 0.00219 -0.94992 D30 0.19606 0.00001 0.00128 0.00077 0.00205 0.19811 D31 -2.98607 0.00001 0.00099 0.00102 0.00201 -2.98406 D32 3.08993 -0.00000 0.00014 -0.00044 -0.00029 3.08963 D33 -0.05958 -0.00001 0.00003 -0.00051 -0.00048 -0.06006 D34 -1.08148 -0.00000 0.00014 -0.00052 -0.00038 -1.08186 D35 2.05220 -0.00001 0.00003 -0.00059 -0.00057 2.05164 D36 0.96441 -0.00001 -0.00003 -0.00049 -0.00051 0.96390 D37 -2.18509 -0.00001 -0.00014 -0.00056 -0.00070 -2.18579 D38 3.00371 -0.00000 0.00047 -0.00012 0.00035 3.00406 D39 0.92048 0.00000 0.00049 -0.00002 0.00047 0.92095 D40 -1.18356 0.00000 0.00056 -0.00011 0.00045 -1.18311 D41 -0.00752 -0.00000 -0.00003 -0.00018 -0.00020 -0.00773 D42 -3.11754 0.00001 0.00014 0.00017 0.00031 -3.11723 D43 -3.04947 -0.00001 0.00005 -0.00046 -0.00042 -3.04988 D44 0.12371 0.00001 0.00021 -0.00011 0.00010 0.12381 D45 0.93938 -0.00001 0.00091 -0.00039 0.00052 0.93990 D46 -2.13913 -0.00001 0.00088 -0.00049 0.00040 -2.13874 D47 -2.30117 -0.00000 0.00082 -0.00010 0.00072 -2.30046 D48 0.90350 -0.00000 0.00080 -0.00020 0.00059 0.90409 D49 -0.00823 -0.00000 0.00024 -0.00019 0.00005 -0.00818 D50 -3.13438 0.00000 0.00030 0.00038 0.00068 -3.13370 D51 3.08252 -0.00001 0.00019 -0.00034 -0.00015 3.08237 D52 -0.04363 -0.00000 0.00024 0.00024 0.00048 -0.04315 D53 -1.69121 -0.00003 -0.00164 -0.00096 -0.00260 -1.69381 D54 1.50092 -0.00002 -0.00159 -0.00082 -0.00241 1.49851 D55 0.01655 0.00001 -0.00020 0.00038 0.00018 0.01674 D56 -3.14092 0.00000 -0.00026 -0.00021 -0.00047 -3.14139 D57 3.12679 -0.00001 -0.00036 0.00004 -0.00033 3.12646 D58 -0.03068 -0.00001 -0.00042 -0.00056 -0.00098 -0.03166 D59 -2.60577 -0.00000 -0.00117 0.00040 -0.00077 -2.60654 D60 0.47139 -0.00000 -0.00115 0.00050 -0.00065 0.47074 D61 0.57396 0.00000 -0.00090 0.00017 -0.00073 0.57323 D62 -2.63207 0.00000 -0.00088 0.00027 -0.00060 -2.63268 D63 3.13484 -0.00001 -0.00009 -0.00011 -0.00021 3.13463 D64 0.00090 0.00000 0.00001 -0.00004 -0.00003 0.00087 Item Value Threshold Converged? Maximum Force 0.000121 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.004821 0.010000 YES RMS Displacement 0.001358 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5395 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3405 -DE/DX = 0.0 ! ! R6 R(2,23) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,24) 1.087 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3901 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4001 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0863 -DE/DX = 0.0 ! ! R11 R(4,8) 1.3939 -DE/DX = 0.0 ! ! R12 R(4,26) 1.0851 -DE/DX = 0.0 ! ! R13 R(5,11) 1.5143 -DE/DX = 0.0 ! ! R14 R(5,27) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,28) 1.0963 -DE/DX = 0.0 ! ! R16 R(6,12) 1.5185 -DE/DX = 0.0001 ! ! R17 R(6,17) 1.4194 -DE/DX = 0.0 ! ! R18 R(6,29) 1.0993 -DE/DX = 0.0 ! ! R19 R(6,30) 1.0972 -DE/DX = 0.0 ! ! R20 R(7,9) 1.4052 -DE/DX = 0.0 ! ! R21 R(7,13) 1.5157 -DE/DX = 0.0 ! ! R22 R(8,10) 1.4067 -DE/DX = 0.0 ! ! R23 R(8,17) 1.3705 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4037 -DE/DX = 0.0 ! ! R25 R(9,18) 1.7453 -DE/DX = 0.0 ! ! R26 R(10,19) 1.7428 -DE/DX = 0.0 ! ! R27 R(11,13) 1.5092 -DE/DX = -0.0001 ! ! R28 R(12,14) 1.3564 -DE/DX = -0.0001 ! ! R29 R(12,15) 1.2039 -DE/DX = 0.0 ! ! R30 R(13,16) 1.2183 -DE/DX = 0.0001 ! ! R31 R(14,31) 0.9756 -DE/DX = 0.0001 ! ! A1 A(5,1,20) 110.574 -DE/DX = 0.0 ! ! A2 A(5,1,21) 110.8237 -DE/DX = 0.0 ! ! A3 A(5,1,22) 111.6226 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.2305 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.7881 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.662 -DE/DX = 0.0 ! ! A7 A(11,2,23) 120.7892 -DE/DX = 0.0 ! ! A8 A(11,2,24) 121.625 -DE/DX = 0.0 ! ! A9 A(23,2,24) 117.5856 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.3468 -DE/DX = 0.0 ! ! A11 A(4,3,25) 119.7306 -DE/DX = 0.0 ! ! A12 A(7,3,25) 118.9067 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.9421 -DE/DX = 0.0 ! ! A14 A(3,4,26) 121.5356 -DE/DX = 0.0 ! ! A15 A(8,4,26) 118.5174 -DE/DX = 0.0 ! ! A16 A(1,5,11) 112.6707 -DE/DX = 0.0 ! ! A17 A(1,5,27) 108.9016 -DE/DX = 0.0 ! ! A18 A(1,5,28) 109.419 -DE/DX = 0.0 ! ! A19 A(11,5,27) 110.4568 -DE/DX = 0.0 ! ! A20 A(11,5,28) 108.6578 -DE/DX = 0.0 ! ! A21 A(27,5,28) 106.5467 -DE/DX = 0.0 ! ! A22 A(12,6,17) 108.3344 -DE/DX = 0.0 ! ! A23 A(12,6,29) 108.642 -DE/DX = 0.0 ! ! A24 A(12,6,30) 108.9984 -DE/DX = 0.0 ! ! A25 A(17,6,29) 111.2624 -DE/DX = 0.0 ! ! A26 A(17,6,30) 111.7361 -DE/DX = 0.0 ! ! A27 A(29,6,30) 107.8033 -DE/DX = 0.0 ! ! A28 A(3,7,9) 118.7432 -DE/DX = 0.0 ! ! A29 A(3,7,13) 118.0053 -DE/DX = 0.0 ! ! A30 A(9,7,13) 123.0146 -DE/DX = 0.0 ! ! A31 A(4,8,10) 119.7439 -DE/DX = 0.0 ! ! A32 A(4,8,17) 119.1318 -DE/DX = 0.0 ! ! A33 A(10,8,17) 121.0613 -DE/DX = 0.0 ! ! A34 A(7,9,10) 120.2518 -DE/DX = 0.0 ! ! A35 A(7,9,18) 120.2134 -DE/DX = 0.0 ! ! A36 A(10,9,18) 119.5103 -DE/DX = 0.0 ! ! A37 A(8,10,9) 119.961 -DE/DX = 0.0 ! ! A38 A(8,10,19) 118.6339 -DE/DX = 0.0 ! ! A39 A(9,10,19) 121.3989 -DE/DX = 0.0 ! ! A40 A(2,11,5) 122.9573 -DE/DX = 0.0 ! ! A41 A(2,11,13) 116.853 -DE/DX = 0.0 ! ! A42 A(5,11,13) 120.1513 -DE/DX = 0.0 ! ! A43 A(6,12,14) 109.2068 -DE/DX = 0.0 ! ! A44 A(6,12,15) 126.7197 -DE/DX = 0.0 ! ! A45 A(14,12,15) 124.0719 -DE/DX = 0.0 ! ! A46 A(7,13,11) 118.1111 -DE/DX = 0.0 ! ! A47 A(7,13,16) 119.8761 -DE/DX = 0.0 ! ! A48 A(11,13,16) 121.9101 -DE/DX = 0.0 ! ! A49 A(12,14,31) 106.3041 -DE/DX = 0.0 ! ! A50 A(6,17,8) 115.4057 -DE/DX = 0.0 ! ! D1 D(20,1,5,11) 179.5804 -DE/DX = 0.0 ! ! D2 D(20,1,5,27) -57.5055 -DE/DX = 0.0 ! ! D3 D(20,1,5,28) 58.5917 -DE/DX = 0.0 ! ! D4 D(21,1,5,11) 59.5627 -DE/DX = 0.0 ! ! D5 D(21,1,5,27) -177.5232 -DE/DX = 0.0 ! ! D6 D(21,1,5,28) -61.4261 -DE/DX = 0.0 ! ! D7 D(22,1,5,11) -60.433 -DE/DX = 0.0 ! ! D8 D(22,1,5,27) 62.4811 -DE/DX = 0.0 ! ! D9 D(22,1,5,28) 178.5782 -DE/DX = 0.0 ! ! D10 D(23,2,11,5) 177.726 -DE/DX = 0.0 ! ! D11 D(23,2,11,13) -0.0225 -DE/DX = 0.0 ! ! D12 D(24,2,11,5) -2.0749 -DE/DX = 0.0 ! ! D13 D(24,2,11,13) -179.8234 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 1.0511 -DE/DX = 0.0 ! ! D15 D(7,3,4,26) -178.1289 -DE/DX = 0.0 ! ! D16 D(25,3,4,8) 179.5829 -DE/DX = 0.0 ! ! D17 D(25,3,4,26) 0.4029 -DE/DX = 0.0 ! ! D18 D(4,3,7,9) -0.5712 -DE/DX = 0.0 ! ! D19 D(4,3,7,13) 174.007 -DE/DX = 0.0 ! ! D20 D(25,3,7,9) -179.1147 -DE/DX = 0.0 ! ! D21 D(25,3,7,13) -4.5365 -DE/DX = 0.0 ! ! D22 D(3,4,8,10) -0.5178 -DE/DX = 0.0 ! ! D23 D(3,4,8,17) -177.6611 -DE/DX = 0.0 ! ! D24 D(26,4,8,10) 178.6868 -DE/DX = 0.0 ! ! D25 D(26,4,8,17) 1.5435 -DE/DX = 0.0 ! ! D26 D(1,5,11,2) -110.1888 -DE/DX = 0.0 ! ! D27 D(1,5,11,13) 67.4882 -DE/DX = 0.0 ! ! D28 D(27,5,11,2) 127.771 -DE/DX = 0.0 ! ! D29 D(27,5,11,13) -54.552 -DE/DX = 0.0 ! ! D30 D(28,5,11,2) 11.2336 -DE/DX = 0.0 ! ! D31 D(28,5,11,13) -171.0894 -DE/DX = 0.0 ! ! D32 D(17,6,12,14) 177.0397 -DE/DX = 0.0 ! ! D33 D(17,6,12,15) -3.4135 -DE/DX = 0.0 ! ! D34 D(29,6,12,14) -61.9642 -DE/DX = 0.0 ! ! D35 D(29,6,12,15) 117.5827 -DE/DX = 0.0 ! ! D36 D(30,6,12,14) 55.2565 -DE/DX = 0.0 ! ! D37 D(30,6,12,15) -125.1966 -DE/DX = 0.0 ! ! D38 D(12,6,17,8) 172.0997 -DE/DX = 0.0 ! ! D39 D(29,6,17,8) 52.7397 -DE/DX = 0.0 ! ! D40 D(30,6,17,8) -67.8131 -DE/DX = 0.0 ! ! D41 D(3,7,9,10) -0.4311 -DE/DX = 0.0 ! ! D42 D(3,7,9,18) -178.6218 -DE/DX = 0.0 ! ! D43 D(13,7,9,10) -174.7215 -DE/DX = 0.0 ! ! D44 D(13,7,9,18) 7.0879 -DE/DX = 0.0 ! ! D45 D(3,7,13,11) 53.8223 -DE/DX = 0.0 ! ! D46 D(3,7,13,16) -122.5634 -DE/DX = 0.0 ! ! D47 D(9,7,13,11) -131.8476 -DE/DX = 0.0 ! ! D48 D(9,7,13,16) 51.7667 -DE/DX = 0.0 ! ! D49 D(4,8,10,9) -0.4715 -DE/DX = 0.0 ! ! D50 D(4,8,10,19) -179.5868 -DE/DX = 0.0 ! ! D51 D(17,8,10,9) 176.6154 -DE/DX = 0.0 ! ! D52 D(17,8,10,19) -2.4998 -DE/DX = 0.0 ! ! D53 D(4,8,17,6) -96.8993 -DE/DX = 0.0 ! ! D54 D(10,8,17,6) 85.9963 -DE/DX = 0.0 ! ! D55 D(7,9,10,8) 0.9485 -DE/DX = 0.0 ! ! D56 D(7,9,10,19) -179.9613 -DE/DX = 0.0 ! ! D57 D(18,9,10,8) 179.1518 -DE/DX = 0.0 ! ! D58 D(18,9,10,19) -1.7579 -DE/DX = 0.0 ! ! D59 D(2,11,13,7) -149.2995 -DE/DX = 0.0 ! ! D60 D(2,11,13,16) 27.0086 -DE/DX = 0.0 ! ! D61 D(5,11,13,7) 32.8853 -DE/DX = 0.0 ! ! D62 D(5,11,13,16) -150.8067 -DE/DX = 0.0 ! ! D63 D(6,12,14,31) 179.6129 -DE/DX = 0.0 ! ! D64 D(15,12,14,31) 0.0514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.526226 0.000000 3 C 4.253751 4.146277 0.000000 4 C 5.223719 5.528657 1.390072 0.000000 5 C 1.539511 2.509729 3.360186 4.490795 0.000000 6 C 6.971154 8.429618 4.479224 3.250606 6.798134 7 C 3.606507 3.737571 1.400052 2.432552 3.076682 8 C 5.602339 6.401125 2.410275 1.393887 5.222273 9 C 4.141675 4.941843 2.413854 2.799294 4.077724 10 C 5.124974 6.156141 2.785672 2.422248 5.047431 11 C 2.541742 1.340485 3.110601 4.463404 1.514333 12 C 8.467681 9.831941 5.783278 4.452114 8.247526 13 C 3.242544 2.429458 2.500035 3.794282 2.620459 14 O 8.905645 10.636200 6.730636 5.464485 8.821747 15 O 9.298329 10.318740 6.183671 4.807568 8.955903 16 O 4.142506 2.811831 3.431882 4.634275 3.693120 17 O 6.814400 7.734160 3.654469 2.383527 6.471668 18 Cl 4.322242 5.354054 4.028044 4.544371 4.725785 19 Cl 6.289090 7.684033 4.528106 4.013938 6.515620 20 H 1.095605 4.436875 4.823688 5.609425 2.180806 21 H 1.095223 3.453893 5.094956 6.167919 2.183668 22 H 1.095819 3.975665 3.963412 4.822102 2.194134 23 H 4.419710 1.085520 4.505106 5.883478 3.500036 24 H 3.772397 1.086981 4.926011 6.270892 2.756240 25 H 4.378019 3.648871 1.086261 2.147074 3.162913 26 H 5.974909 6.114469 2.165057 1.085070 5.099660 27 H 2.160253 3.261466 2.695517 3.638526 1.096690 28 H 2.166632 2.604341 4.181510 5.290320 1.096316 29 H 6.502544 8.053504 4.240310 3.086006 6.260110 30 H 6.784880 8.595747 4.873103 3.827601 6.855366 31 H 9.867125 11.508927 7.538867 6.226597 9.743065 6 7 8 9 10 6 C 0.000000 7 C 4.993591 0.000000 8 C 2.358403 2.814237 0.000000 9 C 4.458527 1.405156 2.433415 0.000000 10 C 3.193503 2.435640 1.406695 1.403722 0.000000 11 C 7.190964 2.594333 5.231510 3.769284 4.949394 12 C 1.518488 6.405940 3.649726 5.870953 4.542375 13 C 6.494308 1.515665 4.325073 2.567585 3.845452 14 O 2.345403 7.312744 4.693467 6.752099 5.465356 15 O 2.437478 6.876981 4.073479 6.378583 5.038386 16 O 7.283036 2.370916 5.019899 3.050426 4.369937 17 O 1.419376 4.183725 1.370510 3.692039 2.417953 18 Cl 5.782918 2.736537 4.036162 1.745276 2.725793 19 Cl 3.415978 4.051607 2.713987 2.748969 1.742784 20 H 6.980876 4.369162 5.950867 4.806705 5.583100 21 H 8.001028 4.306387 6.539744 4.829264 5.945226 22 H 6.350103 3.089639 4.958555 3.301044 4.283573 23 H 8.888504 4.020281 6.717245 5.166469 6.415819 24 H 9.123063 4.659136 7.218681 5.879504 7.051905 25 H 5.306401 2.147183 3.393409 3.395494 3.871889 26 H 3.332789 3.421928 2.136463 3.883999 3.397095 27 H 5.869250 2.786184 4.438364 3.778468 4.494372 28 H 7.620391 4.086802 6.147972 5.157577 6.089659 29 H 1.099332 4.910859 2.614451 4.626936 3.572344 30 H 1.097201 5.104063 2.728421 4.333842 3.077450 31 H 3.186606 8.171568 5.479843 7.613786 6.293731 11 12 13 14 15 11 C 0.000000 12 C 8.627801 0.000000 13 C 1.509208 7.915228 0.000000 14 O 9.390703 1.356430 8.798565 0.000000 15 O 9.181535 1.203915 8.378284 2.262535 0.000000 16 O 2.388700 8.662982 1.218333 9.618542 9.034837 17 O 6.572266 2.382517 5.692132 3.566092 2.712723 18 Cl 4.318680 7.164549 3.122963 7.939703 7.708626 19 Cl 6.473305 4.487023 5.313857 5.262998 4.979777 20 H 3.487433 8.434718 4.234842 8.713444 9.356637 21 H 2.804278 9.507329 3.604020 9.956574 10.323137 22 H 2.823324 7.864646 2.975767 8.334881 8.690342 23 H 2.113044 10.259706 2.610880 11.158397 10.650205 24 H 2.122850 10.517226 3.446945 11.250723 11.046028 25 H 2.847287 6.533968 2.666601 7.456377 6.890547 26 H 5.152274 4.270283 4.662024 5.280880 4.508482 27 H 2.157963 7.280222 2.873348 7.843837 7.992802 28 H 2.134796 9.025363 3.512977 9.546105 9.737884 29 H 6.824527 2.140455 6.348071 2.614573 3.107061 30 H 7.302205 2.143459 6.569052 2.567809 3.146143 31 H 10.283194 1.880047 9.668341 0.975552 2.305579 16 17 18 19 20 16 O 0.000000 17 O 6.352468 0.000000 18 Cl 3.130920 5.141920 0.000000 19 Cl 5.643083 2.970921 3.171879 0.000000 20 H 5.199711 7.041094 5.066608 6.653172 0.000000 21 H 4.262879 7.790013 4.691677 7.034845 1.775003 22 H 3.797528 6.164316 3.321870 5.306914 1.770514 23 H 2.526334 8.049932 5.467517 7.901550 5.400335 24 H 3.887338 8.523499 6.298417 8.595042 4.518712 25 H 3.617889 4.527710 4.883264 5.614289 4.946711 26 H 5.519761 2.590770 5.629078 4.850274 6.263681 27 H 4.073844 5.606930 4.776015 6.024778 2.486486 28 H 4.501371 7.350436 5.800838 7.580290 2.501082 29 H 7.274172 2.086830 6.046376 4.140025 6.403138 30 H 7.317772 2.090919 5.392372 2.870572 6.756823 31 H 10.463343 4.255409 8.807182 6.019785 9.676081 21 22 23 24 25 21 H 0.000000 22 H 1.768783 0.000000 23 H 4.278676 4.704996 0.000000 24 H 3.583378 4.463295 1.858138 0.000000 25 H 5.152914 4.350677 4.041221 4.306554 0.000000 26 H 6.947381 5.697757 6.487067 6.758314 2.496372 27 H 3.076347 2.533972 4.174765 3.571967 2.544207 28 H 2.522688 3.088482 3.686789 2.395928 3.754710 29 H 7.574009 6.024709 8.616654 8.643609 4.927385 30 H 7.774253 6.060896 9.073329 9.304946 5.793831 31 H 10.921339 9.300679 12.006493 12.127316 8.235894 26 27 28 29 30 26 H 0.000000 27 H 4.156232 0.000000 28 H 5.749417 1.757688 0.000000 29 H 3.022153 5.261935 6.980638 0.000000 30 H 4.148000 6.015363 7.733217 1.774814 0.000000 31 H 5.950904 8.749416 10.452603 3.494425 3.465887 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351967 -0.905947 2.411065 2 6 0 -4.979791 -1.523757 -0.655329 3 6 0 -0.855741 -1.286129 -1.012196 4 6 0 0.531985 -1.355769 -1.053010 5 6 0 -3.321203 -1.854598 1.198955 6 6 0 3.335157 -0.692194 0.453090 7 6 0 -1.514653 -0.124370 -0.592317 8 6 0 1.295647 -0.261517 -0.650079 9 6 0 -0.745627 0.982659 -0.195394 10 6 0 0.656248 0.913106 -0.213933 11 6 0 -3.819006 -1.195929 -0.070514 12 6 0 4.801857 -0.911949 0.127047 13 6 0 -3.025301 -0.081721 -0.707914 14 8 0 5.475540 -1.194684 1.269901 15 8 0 5.312969 -0.859212 -0.961712 16 8 0 -3.559543 0.798873 -1.358664 17 8 0 2.661281 -0.330601 -0.742640 18 17 0 -1.526790 2.437747 0.368955 19 17 0 1.639059 2.267485 0.272928 20 1 0 -2.992684 -1.418442 3.310295 21 1 0 -4.370485 -0.551682 2.602460 22 1 0 -2.718443 -0.026178 2.251468 23 1 0 -5.320279 -1.003199 -1.544959 24 1 0 -5.614512 -2.312546 -0.259768 25 1 0 -1.447574 -2.138485 -1.333423 26 1 0 1.045506 -2.243992 -1.406185 27 1 0 -2.297680 -2.224261 1.063022 28 1 0 -3.944992 -2.731872 1.406767 29 1 0 2.926198 -1.620888 0.875952 30 1 0 3.252634 0.089712 1.218375 31 1 0 6.406119 -1.333435 1.012074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599658 0.1582886 0.1412146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.56494-101.55876 -19.21158 -19.19239 -19.15511 Alpha occ. eigenvalues -- -19.14885 -10.33715 -10.28999 -10.28048 -10.27970 Alpha occ. eigenvalues -- -10.27579 -10.27317 -10.22867 -10.22457 -10.21850 Alpha occ. eigenvalues -- -10.21150 -10.20308 -10.20258 -10.18661 -9.48076 Alpha occ. eigenvalues -- -9.47481 -7.24509 -7.23917 -7.23507 -7.23436 Alpha occ. eigenvalues -- -7.22914 -7.22829 -1.12150 -1.08451 -1.04910 Alpha occ. eigenvalues -- -1.03129 -0.92385 -0.86670 -0.85521 -0.82452 Alpha occ. eigenvalues -- -0.78978 -0.75086 -0.74765 -0.74414 -0.66691 Alpha occ. eigenvalues -- -0.63957 -0.62877 -0.62337 -0.60322 -0.55164 Alpha occ. eigenvalues -- -0.54027 -0.52761 -0.50965 -0.49905 -0.49180 Alpha occ. eigenvalues -- -0.49040 -0.46996 -0.46842 -0.45983 -0.45292 Alpha occ. eigenvalues -- -0.44131 -0.43487 -0.42945 -0.41834 -0.41725 Alpha occ. eigenvalues -- -0.40583 -0.40164 -0.38923 -0.38549 -0.37584 Alpha occ. eigenvalues -- -0.36250 -0.35527 -0.35014 -0.33849 -0.33637 Alpha occ. eigenvalues -- -0.33364 -0.31137 -0.30097 -0.29109 -0.27596 Alpha occ. eigenvalues -- -0.26441 -0.26001 -0.25388 Alpha virt. eigenvalues -- -0.06873 -0.03582 -0.02760 -0.00514 -0.00223 Alpha virt. eigenvalues -- 0.04538 0.06075 0.06282 0.09338 0.09564 Alpha virt. eigenvalues -- 0.10334 0.12000 0.12438 0.13228 0.14529 Alpha virt. eigenvalues -- 0.15102 0.15743 0.15825 0.17160 0.17596 Alpha virt. eigenvalues -- 0.18728 0.20471 0.22152 0.22661 0.23780 Alpha virt. eigenvalues -- 0.24138 0.26899 0.28692 0.29653 0.30732 Alpha virt. eigenvalues -- 0.31008 0.32956 0.33542 0.34362 0.35801 Alpha virt. eigenvalues -- 0.37169 0.39667 0.41116 0.41746 0.43229 Alpha virt. eigenvalues -- 0.44598 0.45735 0.48129 0.48280 0.49095 Alpha virt. eigenvalues -- 0.50492 0.50570 0.50891 0.51862 0.52572 Alpha virt. eigenvalues -- 0.53746 0.54321 0.55262 0.55998 0.56635 Alpha virt. eigenvalues -- 0.57104 0.58063 0.59081 0.59569 0.60084 Alpha virt. eigenvalues -- 0.61040 0.62907 0.65009 0.65315 0.65883 Alpha virt. eigenvalues -- 0.66080 0.67204 0.69200 0.69525 0.71376 Alpha virt. eigenvalues -- 0.71991 0.73408 0.74104 0.75155 0.76267 Alpha virt. eigenvalues -- 0.77441 0.78477 0.80470 0.80832 0.81892 Alpha virt. eigenvalues -- 0.81993 0.83044 0.83956 0.84467 0.85126 Alpha virt. eigenvalues -- 0.85931 0.86617 0.87625 0.88081 0.88822 Alpha virt. eigenvalues -- 0.90071 0.90305 0.90640 0.91118 0.91799 Alpha virt. eigenvalues -- 0.92551 0.93235 0.94304 0.95139 0.95444 Alpha virt. eigenvalues -- 0.97387 0.98285 0.98887 1.00891 1.01851 Alpha virt. eigenvalues -- 1.03166 1.03687 1.04352 1.05015 1.05898 Alpha virt. eigenvalues -- 1.08549 1.09775 1.10573 1.11502 1.12590 Alpha virt. eigenvalues -- 1.14844 1.15728 1.16306 1.18123 1.20856 Alpha virt. eigenvalues -- 1.21599 1.24100 1.26922 1.30317 1.31627 Alpha virt. eigenvalues -- 1.34118 1.35250 1.36025 1.38811 1.39982 Alpha virt. eigenvalues -- 1.41207 1.42749 1.44257 1.45739 1.47815 Alpha virt. eigenvalues -- 1.49022 1.52037 1.53793 1.54053 1.59923 Alpha virt. eigenvalues -- 1.61321 1.63507 1.64654 1.68521 1.68828 Alpha virt. eigenvalues -- 1.70175 1.71459 1.72722 1.73423 1.75438 Alpha virt. eigenvalues -- 1.76022 1.76187 1.77644 1.79167 1.80318 Alpha virt. eigenvalues -- 1.82118 1.82884 1.85596 1.87330 1.88469 Alpha virt. eigenvalues -- 1.89202 1.90214 1.90803 1.92770 1.93029 Alpha virt. eigenvalues -- 1.95346 1.99430 2.00731 2.01127 2.02434 Alpha virt. eigenvalues -- 2.03942 2.05015 2.06329 2.08436 2.09099 Alpha virt. eigenvalues -- 2.10137 2.13497 2.13854 2.16266 2.18897 Alpha virt. eigenvalues -- 2.21413 2.23050 2.25690 2.26473 2.27762 Alpha virt. eigenvalues -- 2.29894 2.30832 2.33474 2.35928 2.38451 Alpha virt. eigenvalues -- 2.39628 2.42102 2.42516 2.44921 2.45278 Alpha virt. eigenvalues -- 2.47207 2.52582 2.54563 2.58315 2.60190 Alpha virt. eigenvalues -- 2.60972 2.62643 2.65002 2.66081 2.68376 Alpha virt. eigenvalues -- 2.72029 2.73447 2.77074 2.78659 2.80477 Alpha virt. eigenvalues -- 2.85910 2.86966 2.93423 2.95064 2.99098 Alpha virt. eigenvalues -- 3.07181 3.09321 3.13782 3.14704 3.33983 Alpha virt. eigenvalues -- 3.80835 4.00117 4.02346 4.03947 4.09971 Alpha virt. eigenvalues -- 4.10901 4.11842 4.15174 4.20661 4.22310 Alpha virt. eigenvalues -- 4.27129 4.30425 4.32130 4.37522 4.44741 Alpha virt. eigenvalues -- 4.47230 4.48848 4.57330 4.74202 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.447184 2 C -0.365259 3 C -0.173849 4 C -0.155031 5 C -0.334606 6 C -0.098642 7 C 0.094810 8 C 0.371184 9 C -0.134811 10 C -0.124737 11 C 0.148332 12 C 0.554144 13 C 0.308453 14 O -0.567631 15 O -0.428430 16 O -0.425428 17 O -0.502012 18 Cl 0.050121 19 Cl 0.039497 20 H 0.149714 21 H 0.157824 22 H 0.160239 23 H 0.178572 24 H 0.151003 25 H 0.159685 26 H 0.157984 27 H 0.148873 28 H 0.146122 29 H 0.173649 30 H 0.190292 31 H 0.417123 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020594 2 C -0.035685 3 C -0.014165 4 C 0.002953 5 C -0.039610 6 C 0.265298 7 C 0.094810 8 C 0.371184 9 C -0.134811 10 C -0.124737 11 C 0.148332 12 C 0.554144 13 C 0.308453 14 O -0.150507 15 O -0.428430 16 O -0.425428 17 O -0.502012 18 Cl 0.050121 19 Cl 0.039497 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7538.7354 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3618 Y= -4.6814 Z= 3.1713 Tot= 5.6660 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C13H12Cl2O4\MILO\10-Jan-2007\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\ethacrynic_acid_9197\\0,1\C,-3.26 28069451,-1.3371998493,2.3314474466\C,-4.7831396818,-2.016890584,-0.77 67484499\C,-0.7038561118,-1.3334505759,-1.0665162935\C,0.683799332,-1. 2548927788,-1.0897752399\C,-3.118788633,-2.2348524056,1.0890410307\C,3 .3846606169,-0.3518332606,0.4774740681\C,-1.4865394591,-0.2628737701,- 0.6177200855\C,1.3229386854,-0.1007867731,-0.6398193049\C,-0.843354782 ,0.9047038182,-0.1732671047\C,0.5581212052,0.9840703525,-0.1740606316\ C,-3.6699220718,-1.588877903,-0.1648228886\C,4.8697902104,-0.404275263 5,0.16531246\C,-2.9918861345,-0.3758139937,-0.753423576\O,5.5573522365 ,-0.6537120866,1.3076531745\O,5.38406944,-0.2603293767,-0.9136725959\O ,-3.6093741789,0.4654867393,-1.3821183655\O,2.6891231305,-0.0222175424 ,-0.7150901133\Cl,-1.7802027232,2.2489112693,0.4279063981\Cl,1.3867223 888,2.4169084374,0.3715499945\H,-2.8609220309,-1.8397154229,3.21819215 51\H,-4.3151013977,-1.099157234,2.5199287289\H,-2.724331557,-0.3905347 835,2.2102545443\H,-5.1672925629,-1.5047112741,-1.6533626937\H,-5.3349 643175,-2.8814196087,-0.4167391041\H,-1.1986317178,-2.2318565121,-1.42 43246663\H,1.2922385534,-2.0712631113,-1.4648988759\H,-2.0604799317,-2 .4895869042,0.955545107\H,-3.6483639941,-3.1796772916,1.2586392761\H,3 .0718380421,-1.3325354788,0.8633447927\H,3.2116170458,0.3900894529,1.2 670666946\H,6.5000971429,-0.6845507925,1.058689983\\Version=IA64L-G03R evC.02\State=1-A\HF=-1723.8552055\RMSD=7.515e-09\RMSF=4.517e-05\Dipole =0.3232151,-1.8585228,1.1876829\PG=C01 [X(C13H12Cl2O4)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 51 minutes 11.3 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:18:06 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29580.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31427. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- ethacrynic_acid_9197 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-3.2628069451,-1.3371998493,2.3314474466 C,0,-4.7831396818,-2.016890584,-0.7767484499 C,0,-0.7038561118,-1.3334505759,-1.0665162935 C,0,0.683799332,-1.2548927788,-1.0897752399 C,0,-3.118788633,-2.2348524056,1.0890410307 C,0,3.3846606169,-0.3518332606,0.4774740681 C,0,-1.4865394591,-0.2628737701,-0.6177200855 C,0,1.3229386854,-0.1007867731,-0.6398193049 C,0,-0.843354782,0.9047038182,-0.1732671047 C,0,0.5581212052,0.9840703525,-0.1740606316 C,0,-3.6699220718,-1.588877903,-0.1648228886 C,0,4.8697902104,-0.4042752635,0.16531246 C,0,-2.9918861345,-0.3758139937,-0.753423576 O,0,5.5573522365,-0.6537120866,1.3076531745 O,0,5.38406944,-0.2603293767,-0.9136725959 O,0,-3.6093741789,0.4654867393,-1.3821183655 O,0,2.6891231305,-0.0222175424,-0.7150901133 Cl,0,-1.7802027232,2.2489112693,0.4279063981 Cl,0,1.3867223888,2.4169084374,0.3715499945 H,0,-2.8609220309,-1.8397154229,3.2181921551 H,0,-4.3151013977,-1.099157234,2.5199287289 H,0,-2.724331557,-0.3905347835,2.2102545443 H,0,-5.1672925629,-1.5047112741,-1.6533626937 H,0,-5.3349643175,-2.8814196087,-0.4167391041 H,0,-1.1986317178,-2.2318565121,-1.4243246663 H,0,1.2922385534,-2.0712631113,-1.4648988759 H,0,-2.0604799317,-2.4895869042,0.955545107 H,0,-3.6483639941,-3.1796772916,1.2586392761 H,0,3.0718380421,-1.3325354788,0.8633447927 H,0,3.2116170458,0.3900894529,1.2670666946 H,0,6.5000971429,-0.6845507925,1.058689983 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.526226 0.000000 3 C 4.253751 4.146277 0.000000 4 C 5.223719 5.528657 1.390072 0.000000 5 C 1.539511 2.509729 3.360186 4.490795 0.000000 6 C 6.971154 8.429618 4.479224 3.250606 6.798134 7 C 3.606507 3.737571 1.400052 2.432552 3.076682 8 C 5.602339 6.401125 2.410275 1.393887 5.222273 9 C 4.141675 4.941843 2.413854 2.799294 4.077724 10 C 5.124974 6.156141 2.785672 2.422248 5.047431 11 C 2.541742 1.340485 3.110601 4.463404 1.514333 12 C 8.467681 9.831941 5.783278 4.452114 8.247526 13 C 3.242544 2.429458 2.500035 3.794282 2.620459 14 O 8.905645 10.636200 6.730636 5.464485 8.821747 15 O 9.298329 10.318740 6.183671 4.807568 8.955903 16 O 4.142506 2.811831 3.431882 4.634275 3.693120 17 O 6.814400 7.734160 3.654469 2.383527 6.471668 18 Cl 4.322242 5.354054 4.028044 4.544371 4.725785 19 Cl 6.289090 7.684033 4.528106 4.013938 6.515620 20 H 1.095605 4.436875 4.823688 5.609425 2.180806 21 H 1.095223 3.453893 5.094956 6.167919 2.183668 22 H 1.095819 3.975665 3.963412 4.822102 2.194134 23 H 4.419710 1.085520 4.505106 5.883478 3.500036 24 H 3.772397 1.086981 4.926011 6.270892 2.756240 25 H 4.378019 3.648871 1.086261 2.147074 3.162913 26 H 5.974909 6.114469 2.165057 1.085070 5.099660 27 H 2.160253 3.261466 2.695517 3.638526 1.096690 28 H 2.166632 2.604341 4.181510 5.290320 1.096316 29 H 6.502544 8.053504 4.240310 3.086006 6.260110 30 H 6.784880 8.595747 4.873103 3.827601 6.855366 31 H 9.867125 11.508927 7.538867 6.226597 9.743065 6 7 8 9 10 6 C 0.000000 7 C 4.993591 0.000000 8 C 2.358403 2.814237 0.000000 9 C 4.458527 1.405156 2.433415 0.000000 10 C 3.193503 2.435640 1.406695 1.403722 0.000000 11 C 7.190964 2.594333 5.231510 3.769284 4.949394 12 C 1.518488 6.405940 3.649726 5.870953 4.542375 13 C 6.494308 1.515665 4.325073 2.567585 3.845452 14 O 2.345403 7.312744 4.693467 6.752099 5.465356 15 O 2.437478 6.876981 4.073479 6.378583 5.038386 16 O 7.283036 2.370916 5.019899 3.050426 4.369937 17 O 1.419376 4.183725 1.370510 3.692039 2.417953 18 Cl 5.782918 2.736537 4.036162 1.745276 2.725793 19 Cl 3.415978 4.051607 2.713987 2.748969 1.742784 20 H 6.980876 4.369162 5.950867 4.806705 5.583100 21 H 8.001028 4.306387 6.539744 4.829264 5.945226 22 H 6.350103 3.089639 4.958555 3.301044 4.283573 23 H 8.888504 4.020281 6.717245 5.166469 6.415819 24 H 9.123063 4.659136 7.218681 5.879504 7.051905 25 H 5.306401 2.147183 3.393409 3.395494 3.871889 26 H 3.332789 3.421928 2.136463 3.883999 3.397095 27 H 5.869250 2.786184 4.438364 3.778468 4.494372 28 H 7.620391 4.086802 6.147972 5.157577 6.089659 29 H 1.099332 4.910859 2.614451 4.626936 3.572344 30 H 1.097201 5.104063 2.728421 4.333842 3.077450 31 H 3.186606 8.171568 5.479843 7.613786 6.293731 11 12 13 14 15 11 C 0.000000 12 C 8.627801 0.000000 13 C 1.509208 7.915228 0.000000 14 O 9.390703 1.356430 8.798565 0.000000 15 O 9.181535 1.203915 8.378284 2.262535 0.000000 16 O 2.388700 8.662982 1.218333 9.618542 9.034837 17 O 6.572266 2.382517 5.692132 3.566092 2.712723 18 Cl 4.318680 7.164549 3.122963 7.939703 7.708626 19 Cl 6.473305 4.487023 5.313857 5.262998 4.979777 20 H 3.487433 8.434718 4.234842 8.713444 9.356637 21 H 2.804278 9.507329 3.604020 9.956574 10.323137 22 H 2.823324 7.864646 2.975767 8.334881 8.690342 23 H 2.113044 10.259706 2.610880 11.158397 10.650205 24 H 2.122850 10.517226 3.446945 11.250723 11.046028 25 H 2.847287 6.533968 2.666601 7.456377 6.890547 26 H 5.152274 4.270283 4.662024 5.280880 4.508482 27 H 2.157963 7.280222 2.873348 7.843837 7.992802 28 H 2.134796 9.025363 3.512977 9.546105 9.737884 29 H 6.824527 2.140455 6.348071 2.614573 3.107061 30 H 7.302205 2.143459 6.569052 2.567809 3.146143 31 H 10.283194 1.880047 9.668341 0.975552 2.305579 16 17 18 19 20 16 O 0.000000 17 O 6.352468 0.000000 18 Cl 3.130920 5.141920 0.000000 19 Cl 5.643083 2.970921 3.171879 0.000000 20 H 5.199711 7.041094 5.066608 6.653172 0.000000 21 H 4.262879 7.790013 4.691677 7.034845 1.775003 22 H 3.797528 6.164316 3.321870 5.306914 1.770514 23 H 2.526334 8.049932 5.467517 7.901550 5.400335 24 H 3.887338 8.523499 6.298417 8.595042 4.518712 25 H 3.617889 4.527710 4.883264 5.614289 4.946711 26 H 5.519761 2.590770 5.629078 4.850274 6.263681 27 H 4.073844 5.606930 4.776015 6.024778 2.486486 28 H 4.501371 7.350436 5.800838 7.580290 2.501082 29 H 7.274172 2.086830 6.046376 4.140025 6.403138 30 H 7.317772 2.090919 5.392372 2.870572 6.756823 31 H 10.463343 4.255409 8.807182 6.019785 9.676081 21 22 23 24 25 21 H 0.000000 22 H 1.768783 0.000000 23 H 4.278676 4.704996 0.000000 24 H 3.583378 4.463295 1.858138 0.000000 25 H 5.152914 4.350677 4.041221 4.306554 0.000000 26 H 6.947381 5.697757 6.487067 6.758314 2.496372 27 H 3.076347 2.533972 4.174765 3.571967 2.544207 28 H 2.522688 3.088482 3.686789 2.395928 3.754710 29 H 7.574009 6.024709 8.616654 8.643609 4.927385 30 H 7.774253 6.060896 9.073329 9.304946 5.793831 31 H 10.921339 9.300679 12.006493 12.127316 8.235894 26 27 28 29 30 26 H 0.000000 27 H 4.156232 0.000000 28 H 5.749417 1.757688 0.000000 29 H 3.022153 5.261935 6.980638 0.000000 30 H 4.148000 6.015363 7.733217 1.774814 0.000000 31 H 5.950904 8.749416 10.452603 3.494425 3.465887 31 31 H 0.000000 Framework group C1[X(C13H12Cl2O4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351967 -0.905947 2.411065 2 6 0 -4.979791 -1.523757 -0.655329 3 6 0 -0.855741 -1.286129 -1.012196 4 6 0 0.531985 -1.355769 -1.053010 5 6 0 -3.321203 -1.854598 1.198955 6 6 0 3.335157 -0.692194 0.453090 7 6 0 -1.514653 -0.124370 -0.592317 8 6 0 1.295647 -0.261517 -0.650079 9 6 0 -0.745627 0.982659 -0.195394 10 6 0 0.656248 0.913106 -0.213933 11 6 0 -3.819006 -1.195929 -0.070514 12 6 0 4.801857 -0.911949 0.127047 13 6 0 -3.025301 -0.081721 -0.707914 14 8 0 5.475540 -1.194684 1.269901 15 8 0 5.312969 -0.859212 -0.961712 16 8 0 -3.559543 0.798873 -1.358664 17 8 0 2.661281 -0.330601 -0.742640 18 17 0 -1.526790 2.437747 0.368955 19 17 0 1.639059 2.267485 0.272928 20 1 0 -2.992684 -1.418442 3.310295 21 1 0 -4.370485 -0.551682 2.602460 22 1 0 -2.718443 -0.026178 2.251468 23 1 0 -5.320279 -1.003199 -1.544959 24 1 0 -5.614512 -2.312546 -0.259768 25 1 0 -1.447574 -2.138485 -1.333423 26 1 0 1.045506 -2.243992 -1.406185 27 1 0 -2.297680 -2.224261 1.063022 28 1 0 -3.944992 -2.731872 1.406767 29 1 0 2.926198 -1.620888 0.875952 30 1 0 3.252634 0.089712 1.218375 31 1 0 6.406119 -1.333435 1.012074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599658 0.1582886 0.1412146 251 basis functions, 393 primitive gaussians, 251 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1660.5763112723 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -1714.08011958 A.U. after 13 cycles Convg = 0.6329D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 251 NOA= 78 NOB= 78 NVA= 173 NVB= 173 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 191.0939 Anisotropy = 20.8652 XX= 184.1953 YX= -1.6969 ZX= 1.7868 XY= -0.3924 YY= 186.9079 ZY= 9.5173 XZ= 1.4797 YZ= 4.5992 ZZ= 202.1786 Eigenvalues: 182.5731 185.7046 205.0041 2 C Isotropic = 88.0312 Anisotropy = 136.1524 XX= 112.5091 YX= -43.6998 ZX= -7.7225 XY= -41.1191 YY= 86.6277 ZY= 74.2984 XZ= -20.3480 YZ= 77.5795 ZZ= 64.9568 Eigenvalues: -3.7200 89.0141 178.7994 3 C Isotropic = 92.2941 Anisotropy = 151.1287 XX= 57.0492 YX= -25.3992 ZX= -8.4904 XY= -21.7628 YY= 47.2736 ZY= -55.4061 XZ= -18.1422 YZ= -53.4796 ZZ= 172.5596 Eigenvalues: 11.2598 72.5760 193.0466 4 C Isotropic = 96.2329 Anisotropy = 131.4445 XX= 67.3744 YX= 31.1729 ZX= 10.3737 XY= 23.8935 YY= 54.8300 ZY= -47.9574 XZ= 4.3057 YZ= -46.5373 ZZ= 166.4942 Eigenvalues: 20.3732 84.4629 183.8626 5 C Isotropic = 177.6214 Anisotropy = 21.4797 XX= 170.7259 YX= -0.6100 ZX= 3.2093 XY= -2.7744 YY= 174.1275 ZY= -6.4791 XZ= 3.8497 YZ= -8.3338 ZZ= 188.0107 Eigenvalues: 169.9818 170.9411 191.9412 6 C Isotropic = 141.8303 Anisotropy = 70.1245 XX= 155.4966 YX= -13.5142 ZX= 33.8552 XY= -11.3562 YY= 121.4471 ZY= -15.2248 XZ= 27.2821 YZ= -16.0629 ZZ= 148.5472 Eigenvalues: 114.1732 122.7377 188.5800 7 C Isotropic = 83.1960 Anisotropy = 126.9975 XX= 18.2505 YX= 1.1514 ZX= -7.4961 XY= 5.2978 YY= 77.4527 ZY= -29.6012 XZ= -3.5633 YZ= -40.7049 ZZ= 153.8847 Eigenvalues: 17.9616 63.7653 167.8609 8 C Isotropic = 64.6057 Anisotropy = 108.1487 XX= 1.7540 YX= 10.0099 ZX= 0.6495 XY= 1.2012 YY= 67.1684 ZY= -26.2817 XZ= 5.3108 YZ= -31.0244 ZZ= 124.8948 Eigenvalues: 1.0166 56.0957 136.7049 9 C Isotropic = 83.1610 Anisotropy = 93.0119 XX= 78.2426 YX= 23.2715 ZX= 8.7287 XY= 22.4158 YY= 39.0650 ZY= -42.9263 XZ= 6.0071 YZ= -31.3167 ZZ= 132.1753 Eigenvalues: 16.7182 87.5958 145.1689 10 C Isotropic = 84.8790 Anisotropy = 78.3282 XX= 72.0264 YX= -34.7663 ZX= -13.9232 XY= -22.8619 YY= 56.8676 ZY= -29.3369 XZ= -13.5048 YZ= -30.6046 ZZ= 125.7429 Eigenvalues: 24.3994 93.1398 137.0978 11 C Isotropic = 72.4137 Anisotropy = 135.0939 XX= 98.4130 YX= -37.5893 ZX= -4.0307 XY= -43.8675 YY= 64.5079 ZY= 74.5656 XZ= -21.4468 YZ= 83.7398 ZZ= 54.3202 Eigenvalues: -22.9732 77.7381 162.4763 12 C Isotropic = 55.7720 Anisotropy = 76.5817 XX= -0.8816 YX= 25.4433 ZX= -43.6032 XY= 27.8549 YY= 99.8986 ZY= 13.5943 XZ= -61.4189 YZ= 16.5480 ZZ= 68.2989 Eigenvalues: -36.0626 96.5520 106.8265 13 C Isotropic = 29.6399 Anisotropy = 129.1283 XX= -42.4436 YX= -29.9583 ZX= 1.9064 XY= -19.6582 YY= 43.9457 ZY= 48.3259 XZ= 8.8952 YZ= 40.7586 ZZ= 87.4174 Eigenvalues: -51.3510 24.5452 115.7254 14 O Isotropic = 167.5058 Anisotropy = 175.0606 XX= 113.7825 YX= 9.2210 ZX= 55.1851 XY= -13.4075 YY= 204.1906 ZY= -7.2078 XZ= 197.0796 YZ= -34.6650 ZZ= 184.5443 Eigenvalues: 17.5127 200.7919 284.2129 15 O Isotropic = -76.6063 Anisotropy = 575.6763 XX= -186.8416 YX= 88.4998 ZX= 10.0250 XY= 84.8824 YY= 279.9616 ZY= 88.2201 XZ= 30.4870 YZ= 78.4947 ZZ= -322.9390 Eigenvalues: -334.7747 -202.2221 307.1779 16 O Isotropic = -312.3169 Anisotropy = 1016.0052 XX= -486.1563 YX= 191.0202 ZX= -220.5099 XY= 159.8728 YY= -440.3213 ZY= 559.0591 XZ= -160.8742 YZ= 531.4037 ZZ= -10.4733 Eigenvalues: -949.6335 -352.3372 365.0199 17 O Isotropic = 271.0238 Anisotropy = 106.2330 XX= 288.1279 YX= 5.0358 ZX= -56.3937 XY= -4.7994 YY= 231.4058 ZY= -29.2393 XZ= -38.4202 YZ= -24.0161 ZZ= 293.5379 Eigenvalues: 216.1406 255.0851 341.8458 18 Cl Isotropic = 749.5071 Anisotropy = 320.3637 XX= 644.7033 YX= -144.2530 ZX= -89.4934 XY= -143.2509 YY= 835.3137 ZY= 68.9693 XZ= -100.1116 YZ= 49.9442 ZZ= 768.5042 Eigenvalues: 551.4503 733.9881 963.0829 19 Cl Isotropic = 785.9172 Anisotropy = 277.0495 XX= 714.3920 YX= 182.5276 ZX= 59.2583 XY= 157.4405 YY= 846.2874 ZY= 17.3764 XZ= 48.9222 YZ= -2.5653 ZZ= 797.0722 Eigenvalues: 589.9714 797.1634 970.6169 20 H Isotropic = 31.0778 Anisotropy = 12.0710 XX= 27.2338 YX= -0.8465 ZX= 2.0948 XY= -0.0159 YY= 27.9409 ZY= -2.1691 XZ= 1.6725 YZ= -3.5520 ZZ= 38.0587 Eigenvalues: 26.9067 27.2016 39.1251 21 H Isotropic = 30.9471 Anisotropy = 10.6320 XX= 34.4389 YX= -2.3703 ZX= -3.7259 XY= -2.8508 YY= 28.1957 ZY= 2.4924 XZ= -4.3045 YZ= 1.9889 ZZ= 30.2069 Eigenvalues: 26.7453 28.0610 38.0352 22 H Isotropic = 30.9339 Anisotropy = 10.0287 XX= 29.2917 YX= 4.8084 ZX= -2.4150 XY= 6.8790 YY= 33.1299 ZY= 0.1708 XZ= -3.0529 YZ= 0.5231 ZZ= 30.3803 Eigenvalues: 24.1080 31.0742 37.6197 23 H Isotropic = 25.1032 Anisotropy = 7.8569 XX= 28.3116 YX= -0.1657 ZX= 3.5232 XY= 1.0967 YY= 23.6465 ZY= 1.1650 XZ= 3.5736 YZ= 1.7578 ZZ= 23.3514 Eigenvalues: 21.0321 23.9363 30.3411 24 H Isotropic = 25.9007 Anisotropy = 6.4936 XX= 28.9984 YX= 1.3613 ZX= 1.6664 XY= 0.6032 YY= 24.3401 ZY= 1.3470 XZ= 2.5640 YZ= 2.0310 ZZ= 24.3635 Eigenvalues: 22.5389 24.9334 30.2297 25 H Isotropic = 24.8959 Anisotropy = 5.4813 XX= 27.7136 YX= -0.3003 ZX= -1.0457 XY= -0.8295 YY= 24.5317 ZY= 1.9969 XZ= -2.2518 YZ= 2.2243 ZZ= 22.4423 Eigenvalues: 20.9420 25.1956 28.5501 26 H Isotropic = 24.8470 Anisotropy = 4.9787 XX= 26.8106 YX= 1.3863 ZX= 0.8144 XY= 0.8191 YY= 25.7072 ZY= 2.6157 XZ= 0.0268 YZ= 2.8288 ZZ= 22.0232 Eigenvalues: 20.5747 25.8001 28.1661 27 H Isotropic = 29.7040 Anisotropy = 8.6768 XX= 33.1788 YX= -2.2568 ZX= -2.5428 XY= -2.1418 YY= 28.5769 ZY= -0.2788 XZ= -5.1917 YZ= -1.4340 ZZ= 27.3565 Eigenvalues: 24.6077 29.0158 35.4886 28 H Isotropic = 29.7130 Anisotropy = 10.0173 XX= 27.9295 YX= 4.1196 ZX= 0.3243 XY= 5.2567 YY= 33.5577 ZY= -0.9469 XZ= -0.9041 YZ= -1.6034 ZZ= 27.6518 Eigenvalues: 25.2142 27.5336 36.3912 29 H Isotropic = 27.9629 Anisotropy = 7.4474 XX= 28.6779 YX= -1.1044 ZX= 1.9796 XY= -0.2380 YY= 28.5349 ZY= -3.1041 XZ= 2.7042 YZ= -5.3799 ZZ= 26.6760 Eigenvalues: 22.8942 28.0668 32.9279 30 H Isotropic = 26.8670 Anisotropy = 7.8898 XX= 27.4089 YX= -2.3962 ZX= 3.5082 XY= -4.9299 YY= 25.6903 ZY= 0.4935 XZ= 5.1330 YZ= 3.1167 ZZ= 27.5017 Eigenvalues: 20.2829 28.1912 32.1268 31 H Isotropic = 26.6057 Anisotropy = 14.3858 XX= 34.9008 YX= -2.0903 ZX= 1.1496 XY= -3.0061 YY= 25.0859 ZY= 0.4386 XZ= 5.6757 YZ= -0.4245 ZZ= 19.8303 Eigenvalues: 19.0412 24.5796 36.1962 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.16275-101.15671 -19.17658 -19.17250 -19.12744 Alpha occ. eigenvalues -- -19.12617 -10.32610 -10.28555 -10.28066 -10.27953 Alpha occ. eigenvalues -- -10.27508 -10.26556 -10.22799 -10.22143 -10.21474 Alpha occ. eigenvalues -- -10.20629 -10.19519 -10.19150 -10.17360 -9.53370 Alpha occ. eigenvalues -- -9.52814 -7.26586 -7.26027 -7.25473 -7.25432 Alpha occ. eigenvalues -- -7.24914 -7.24864 -1.16346 -1.12853 -1.10281 Alpha occ. eigenvalues -- -1.07219 -0.95888 -0.89513 -0.88801 -0.85507 Alpha occ. eigenvalues -- -0.82047 -0.78045 -0.77741 -0.77044 -0.69420 Alpha occ. eigenvalues -- -0.66148 -0.65499 -0.64316 -0.62710 -0.57480 Alpha occ. eigenvalues -- -0.56292 -0.55657 -0.53131 -0.51856 -0.51278 Alpha occ. eigenvalues -- -0.49256 -0.48744 -0.48520 -0.47784 -0.47497 Alpha occ. eigenvalues -- -0.45859 -0.44828 -0.44498 -0.43267 -0.42654 Alpha occ. eigenvalues -- -0.42138 -0.41588 -0.40596 -0.39261 -0.39014 Alpha occ. eigenvalues -- -0.37172 -0.36601 -0.36173 -0.35283 -0.34987 Alpha occ. eigenvalues -- -0.33463 -0.32645 -0.30915 -0.29551 -0.28896 Alpha occ. eigenvalues -- -0.27732 -0.27428 -0.26561 Alpha virt. eigenvalues -- -0.06244 -0.03202 -0.02242 0.00014 0.01069 Alpha virt. eigenvalues -- 0.05442 0.07076 0.09599 0.12194 0.12679 Alpha virt. eigenvalues -- 0.13456 0.13764 0.15271 0.16144 0.17427 Alpha virt. eigenvalues -- 0.18402 0.18590 0.18906 0.20349 0.21006 Alpha virt. eigenvalues -- 0.21887 0.22534 0.23939 0.25509 0.25972 Alpha virt. eigenvalues -- 0.26910 0.30251 0.32516 0.32921 0.33489 Alpha virt. eigenvalues -- 0.34809 0.38898 0.41038 0.41705 0.42526 Alpha virt. eigenvalues -- 0.44229 0.49895 0.51391 0.52990 0.55642 Alpha virt. eigenvalues -- 0.57735 0.58049 0.62287 0.63423 0.64432 Alpha virt. eigenvalues -- 0.65124 0.67614 0.68341 0.68705 0.69210 Alpha virt. eigenvalues -- 0.70129 0.70356 0.71338 0.72384 0.73005 Alpha virt. eigenvalues -- 0.74726 0.74849 0.75679 0.76020 0.76723 Alpha virt. eigenvalues -- 0.78007 0.78838 0.79331 0.80830 0.80913 Alpha virt. eigenvalues -- 0.81993 0.82345 0.84605 0.85099 0.85954 Alpha virt. eigenvalues -- 0.86905 0.87235 0.88024 0.89429 0.90740 Alpha virt. eigenvalues -- 0.91359 0.92209 0.93191 0.96968 0.97481 Alpha virt. eigenvalues -- 0.98680 0.99581 1.00800 1.02667 1.04259 Alpha virt. eigenvalues -- 1.04801 1.05938 1.08197 1.09207 1.09924 Alpha virt. eigenvalues -- 1.11147 1.12102 1.12621 1.14927 1.15995 Alpha virt. eigenvalues -- 1.17924 1.20898 1.22186 1.23309 1.29827 Alpha virt. eigenvalues -- 1.31483 1.33920 1.38317 1.42692 1.43468 Alpha virt. eigenvalues -- 1.45657 1.46170 1.48549 1.53120 1.54504 Alpha virt. eigenvalues -- 1.56602 1.58286 1.59198 1.61011 1.62281 Alpha virt. eigenvalues -- 1.64964 1.65182 1.66878 1.68802 1.70775 Alpha virt. eigenvalues -- 1.72899 1.74160 1.77116 1.78186 1.87162 Alpha virt. eigenvalues -- 1.89616 1.94386 1.94688 1.95216 1.97931 Alpha virt. eigenvalues -- 1.98854 1.99746 2.04078 2.05476 2.05668 Alpha virt. eigenvalues -- 2.06742 2.08155 2.11828 2.17377 2.17942 Alpha virt. eigenvalues -- 2.19258 2.22894 2.23317 2.25313 2.30380 Alpha virt. eigenvalues -- 2.33855 2.38713 2.39969 2.41033 2.44400 Alpha virt. eigenvalues -- 2.47747 2.53790 2.56906 2.57572 2.58322 Alpha virt. eigenvalues -- 2.59949 2.65035 2.68961 2.71310 2.72151 Alpha virt. eigenvalues -- 2.73386 2.76822 2.78619 2.82738 2.86309 Alpha virt. eigenvalues -- 2.89714 3.05820 3.11935 3.33006 3.36754 Alpha virt. eigenvalues -- 3.48940 3.93061 4.04093 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.401901 2 C -0.187628 3 C -0.110143 4 C -0.122583 5 C -0.356929 6 C -0.072738 7 C -0.065952 8 C 0.311715 9 C -0.186150 10 C -0.193442 11 C -0.139050 12 C 0.602795 13 C 0.410590 14 O -0.474868 15 O -0.462150 16 O -0.425098 17 O -0.554680 18 Cl 0.128312 19 Cl 0.120564 20 H 0.150152 21 H 0.158271 22 H 0.159168 23 H 0.174564 24 H 0.151249 25 H 0.174961 26 H 0.180627 27 H 0.174861 28 H 0.164411 29 H 0.192089 30 H 0.207597 31 H 0.291388 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065690 2 C 0.138185 3 C 0.064818 4 C 0.058044 5 C -0.017657 6 C 0.326947 7 C -0.065952 8 C 0.311715 9 C -0.186150 10 C -0.193442 11 C -0.139050 12 C 0.602795 13 C 0.410590 14 O -0.183480 15 O -0.462150 16 O -0.425098 17 O -0.554680 18 Cl 0.128312 19 Cl 0.120564 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7538.3002 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3993 Y= -4.7671 Z= 3.2365 Tot= 5.7758 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C13H12Cl2O4\MILO\10-Jan-2007\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\ethacrynic_acid_91 97\\0,1\C,0,-3.2628069451,-1.3371998493,2.3314474466\C,0,-4.7831396818 ,-2.016890584,-0.7767484499\C,0,-0.7038561118,-1.3334505759,-1.0665162 935\C,0,0.683799332,-1.2548927788,-1.0897752399\C,0,-3.118788633,-2.23 48524056,1.0890410307\C,0,3.3846606169,-0.3518332606,0.4774740681\C,0, -1.4865394591,-0.2628737701,-0.6177200855\C,0,1.3229386854,-0.10078677 31,-0.6398193049\C,0,-0.843354782,0.9047038182,-0.1732671047\C,0,0.558 1212052,0.9840703525,-0.1740606316\C,0,-3.6699220718,-1.588877903,-0.1 648228886\C,0,4.8697902104,-0.4042752635,0.16531246\C,0,-2.9918861345, -0.3758139937,-0.753423576\O,0,5.5573522365,-0.6537120866,1.3076531745 \O,0,5.38406944,-0.2603293767,-0.9136725959\O,0,-3.6093741789,0.465486 7393,-1.3821183655\O,0,2.6891231305,-0.0222175424,-0.7150901133\Cl,0,- 1.7802027232,2.2489112693,0.4279063981\Cl,0,1.3867223888,2.4169084374, 0.3715499945\H,0,-2.8609220309,-1.8397154229,3.2181921551\H,0,-4.31510 13977,-1.099157234,2.5199287289\H,0,-2.724331557,-0.3905347835,2.21025 45443\H,0,-5.1672925629,-1.5047112741,-1.6533626937\H,0,-5.3349643175, -2.8814196087,-0.4167391041\H,0,-1.1986317178,-2.2318565121,-1.4243246 663\H,0,1.2922385534,-2.0712631113,-1.4648988759\H,0,-2.0604799317,-2. 4895869042,0.955545107\H,0,-3.6483639941,-3.1796772916,1.2586392761\H, 0,3.0718380421,-1.3325354788,0.8633447927\H,0,3.2116170458,0.390089452 9,1.2670666946\H,0,6.5000971429,-0.6845507925,1.058689983\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-1714.0801196\RMSD=6.329e-09\Dipole=0.34117 36,-1.8913698,1.2124177\PG=C01 [X(C13H12Cl2O4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 2 minutes 21.9 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:20:32 2007.