Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/488679/Gau-28731.inp" -scrdir="/scratch/webmo-5066/488679/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Oct-2015 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C9H10O2 JCE EAS ortho intermediate 2 ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 Cl 7 B10 6 A9 5 D8 0 O 6 B11 7 A10 8 D9 0 C 12 B12 6 A11 7 D10 0 H 13 B13 12 A12 6 D11 0 H 13 B14 12 A13 6 D12 0 H 13 B15 12 A14 6 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 O 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50422 B2 1.52 B3 1.37573 B4 1.40686 B5 1.42398 B6 1.3817 B7 1.48895 B8 1.10412 B9 1.0841 B10 1.28686 B11 1.33216 B12 1.44138 B13 1.08851 B14 1.09504 B15 1.09523 B16 1.0881 B17 1.08503 B18 1.21551 B19 1.09119 B20 1.09648 B21 1.09749 A1 119.41061 A2 123.88706 A3 120.22824 A4 123.72975 A5 117.79917 A6 119.19441 A7 131.81344 A8 83.87646 A9 113.41978 A10 127.17294 A11 119.13676 A12 105.21038 A13 110.4562 A14 110.44078 A15 116.63238 A16 118.68359 A17 115.9271 A18 108.73558 A19 110.95569 A20 111.02351 D1 -35.81981 D2 -171.00849 D3 0.38618 D4 -2.68906 D5 1.00087 D6 177.08405 D7 -114.99192 D8 136.92697 D9 -178.86918 D10 0.79486 D11 178.77165 D12 -62.64727 D13 60.19488 D14 177.3513 D15 -178.47682 D16 142.95252 D17 -175.52009 D18 -54.63646 D19 64.92754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 estimate D2E/DX2 ! ! R2 R(1,20) 1.0912 estimate D2E/DX2 ! ! R3 R(1,21) 1.0965 estimate D2E/DX2 ! ! R4 R(1,22) 1.0975 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,19) 1.2155 estimate D2E/DX2 ! ! R7 R(3,4) 1.3757 estimate D2E/DX2 ! ! R8 R(3,8) 1.4889 estimate D2E/DX2 ! ! R9 R(4,5) 1.4069 estimate D2E/DX2 ! ! R10 R(4,18) 1.085 estimate D2E/DX2 ! ! R11 R(5,6) 1.424 estimate D2E/DX2 ! ! R12 R(5,17) 1.0881 estimate D2E/DX2 ! ! R13 R(6,7) 1.3817 estimate D2E/DX2 ! ! R14 R(6,12) 1.3322 estimate D2E/DX2 ! ! R15 R(7,8) 1.4772 estimate D2E/DX2 ! ! R16 R(7,10) 1.0841 estimate D2E/DX2 ! ! R17 R(7,11) 1.2869 estimate D2E/DX2 ! ! R18 R(8,9) 1.1041 estimate D2E/DX2 ! ! R19 R(12,13) 1.4414 estimate D2E/DX2 ! ! R20 R(13,14) 1.0885 estimate D2E/DX2 ! ! R21 R(13,15) 1.095 estimate D2E/DX2 ! ! R22 R(13,16) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,20) 108.7356 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.9557 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.0235 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.8202 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.7089 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.5648 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.4106 estimate D2E/DX2 ! ! A8 A(1,2,19) 124.6498 estimate D2E/DX2 ! ! A9 A(3,2,19) 115.9271 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.8871 estimate D2E/DX2 ! ! A11 A(2,3,8) 116.4673 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1944 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2282 estimate D2E/DX2 ! ! A14 A(3,4,18) 121.0782 estimate D2E/DX2 ! ! A15 A(5,4,18) 118.6836 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.7297 estimate D2E/DX2 ! ! A17 A(4,5,17) 119.6379 estimate D2E/DX2 ! ! A18 A(6,5,17) 116.6324 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.7992 estimate D2E/DX2 ! ! A20 A(5,6,12) 114.9894 estimate D2E/DX2 ! ! A21 A(7,6,12) 127.1729 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.1778 estimate D2E/DX2 ! ! A23 A(6,7,10) 83.8765 estimate D2E/DX2 ! ! A24 A(6,7,11) 113.4198 estimate D2E/DX2 ! ! A25 A(8,7,10) 117.4633 estimate D2E/DX2 ! ! A26 A(8,7,11) 109.5 estimate D2E/DX2 ! ! A27 A(10,7,11) 109.0 estimate D2E/DX2 ! ! A28 A(3,8,7) 117.7857 estimate D2E/DX2 ! ! A29 A(3,8,9) 131.8134 estimate D2E/DX2 ! ! A30 A(7,8,9) 110.3535 estimate D2E/DX2 ! ! A31 A(6,12,13) 119.1368 estimate D2E/DX2 ! ! A32 A(12,13,14) 105.2104 estimate D2E/DX2 ! ! A33 A(12,13,15) 110.4562 estimate D2E/DX2 ! ! A34 A(12,13,16) 110.4408 estimate D2E/DX2 ! ! A35 A(14,13,15) 109.9279 estimate D2E/DX2 ! ! A36 A(14,13,16) 109.931 estimate D2E/DX2 ! ! A37 A(15,13,16) 110.7368 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -175.5201 estimate D2E/DX2 ! ! D2 D(20,1,2,19) 5.8221 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -54.6365 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 126.7057 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 64.9275 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -113.7303 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -35.8198 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 151.9712 estimate D2E/DX2 ! ! D9 D(19,2,3,4) 142.9525 estimate D2E/DX2 ! ! D10 D(19,2,3,8) -29.2564 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -171.0085 estimate D2E/DX2 ! ! D12 D(2,3,4,18) 7.8269 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 1.0009 estimate D2E/DX2 ! ! D14 D(8,3,4,18) 179.8362 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 172.4547 estimate D2E/DX2 ! ! D16 D(2,3,8,9) -10.3225 estimate D2E/DX2 ! ! D17 D(4,3,8,7) -0.1387 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 177.084 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.3862 estimate D2E/DX2 ! ! D20 D(3,4,5,17) -179.6553 estimate D2E/DX2 ! ! D21 D(18,4,5,6) -178.4768 estimate D2E/DX2 ! ! D22 D(18,4,5,17) 1.4817 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -2.6891 estimate D2E/DX2 ! ! D24 D(4,5,6,12) 179.4038 estimate D2E/DX2 ! ! D25 D(17,5,6,7) 177.3513 estimate D2E/DX2 ! ! D26 D(17,5,6,12) -0.5559 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 3.5116 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -114.9919 estimate D2E/DX2 ! ! D29 D(5,6,7,11) 136.927 estimate D2E/DX2 ! ! D30 D(12,6,7,8) -178.8692 estimate D2E/DX2 ! ! D31 D(12,6,7,10) 62.6273 estimate D2E/DX2 ! ! D32 D(12,6,7,11) -45.4538 estimate D2E/DX2 ! ! D33 D(5,6,12,13) 178.4714 estimate D2E/DX2 ! ! D34 D(7,6,12,13) 0.7949 estimate D2E/DX2 ! ! D35 D(6,7,8,3) -2.2075 estimate D2E/DX2 ! ! D36 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 97.812 estimate D2E/DX2 ! ! D38 D(10,7,8,9) -79.9805 estimate D2E/DX2 ! ! D39 D(11,7,8,3) -137.2075 estimate D2E/DX2 ! ! D40 D(11,7,8,9) 45.0 estimate D2E/DX2 ! ! D41 D(6,12,13,14) 178.7717 estimate D2E/DX2 ! ! D42 D(6,12,13,15) -62.6473 estimate D2E/DX2 ! ! D43 D(6,12,13,16) 60.1949 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504225 3 6 0 1.324106 0.000000 2.250643 4 6 0 2.447049 -0.668370 1.820618 5 6 0 3.572263 -0.774748 2.658365 6 6 0 3.634909 -0.227627 3.971551 7 6 0 2.545581 0.493204 4.421949 8 6 0 1.324421 0.626343 3.601440 9 1 0 0.570855 1.235723 4.130462 10 1 0 3.241731 1.324254 4.420847 11 17 0 2.219352 0.221559 5.636767 12 8 0 4.780828 -0.441652 4.616310 13 6 0 4.953404 0.101939 5.940055 14 1 0 5.943191 -0.223153 6.255480 15 1 0 4.910808 1.195820 5.913127 16 1 0 4.194359 -0.299083 6.620179 17 1 0 4.457382 -1.300686 2.306357 18 1 0 2.479235 -1.138275 0.843146 19 8 0 -0.999657 -0.023421 2.195314 20 1 0 -1.030212 0.080716 -0.350492 21 1 0 0.592629 0.835035 -0.392153 22 1 0 0.434118 -0.927904 -0.393726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504225 0.000000 3 C 2.611255 1.520000 0.000000 4 C 3.122405 2.556340 1.375733 0.000000 5 C 4.519757 3.833189 2.412609 1.406856 0.000000 6 C 5.388654 4.399099 2.890181 2.496353 1.423982 7 C 5.126096 3.903376 2.539649 2.850594 2.402501 8 C 3.888029 2.558263 1.488945 2.471417 2.811626 9 H 4.348977 2.958042 2.372366 3.532854 3.900964 10 H 5.639713 4.557319 3.184449 3.370944 2.760690 11 Cl 6.061992 4.696011 3.509471 3.925151 3.419631 12 O 6.660457 5.721577 4.211931 3.648811 2.324894 13 C 7.735041 6.650052 5.176288 4.883130 3.666828 14 H 8.631474 7.612210 6.117553 5.664736 4.343362 15 H 7.778887 6.707044 5.263858 5.127762 4.033400 16 H 7.842759 6.622317 5.236472 5.121060 4.038469 17 H 5.184527 4.712054 3.392978 2.162685 1.088097 18 H 2.855375 2.807009 2.147333 1.085034 2.149857 19 O 2.412315 1.215511 2.324540 3.526491 4.656325 20 H 1.091191 2.123164 3.509307 4.167276 5.564873 21 H 1.096484 2.155166 2.866481 3.255066 4.557991 22 H 1.097490 2.156775 2.940369 3.003758 4.380259 6 7 8 9 10 6 C 0.000000 7 C 1.381699 0.000000 8 C 2.490903 1.477224 0.000000 9 H 3.399276 2.129752 1.104116 0.000000 10 H 1.662766 1.084099 2.198769 2.688073 0.000000 11 Cl 2.231258 1.286856 2.259935 2.452555 1.933819 12 O 1.332161 2.430651 3.757302 4.557797 2.350628 13 C 2.392081 2.873212 4.348981 4.875124 2.594585 14 H 3.247233 3.926673 5.394313 5.958693 3.613618 15 H 2.724672 2.882981 4.304692 4.691981 2.242591 16 H 2.708010 2.859790 4.266818 4.656619 2.894785 17 H 2.144945 3.368791 3.899503 4.986564 3.583181 18 H 3.457135 3.933695 3.472126 4.481544 4.409694 19 O 4.967486 4.218236 2.792978 2.792267 4.975801 20 H 6.366984 5.977678 4.632469 4.896571 6.523922 21 H 5.424632 5.206385 4.065447 4.540382 5.515618 22 H 5.458121 5.446884 4.378318 5.016797 6.011241 11 12 13 14 15 11 Cl 0.000000 12 O 2.835902 0.000000 13 C 2.753422 1.441380 0.000000 14 H 3.800994 2.021314 1.088511 0.000000 15 H 2.875673 2.092831 1.095041 1.787877 0.000000 16 H 2.266896 2.092788 1.095233 1.788068 1.802209 17 H 4.291577 2.485647 3.926469 4.354799 4.409866 18 H 4.989538 4.474303 5.799839 6.490748 6.088124 19 O 4.718647 6.280935 7.034042 8.045370 7.088179 20 H 6.813719 7.662257 8.681883 9.610388 8.704717 21 H 6.274588 6.652491 7.723383 8.598796 7.650712 22 H 6.393368 6.650623 7.848650 8.663631 8.020433 16 17 18 19 20 16 H 0.000000 17 H 4.436378 0.000000 18 H 6.084407 2.465853 0.000000 19 O 6.828852 5.605623 3.895375 0.000000 20 H 8.719555 6.251464 3.902169 2.548117 0.000000 21 H 7.964388 5.174898 2.996531 3.157104 1.790069 22 H 7.983087 4.859636 2.399293 3.094661 1.778608 21 22 21 H 0.000000 22 H 1.770052 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.029616 0.726630 0.291939 2 6 0 -2.933707 -0.253209 -0.026795 3 6 0 -1.483010 0.184119 0.094117 4 6 0 -1.034213 1.447094 -0.215911 5 6 0 0.345682 1.717981 -0.257785 6 6 0 1.351061 0.742863 -0.000721 7 6 0 0.940680 -0.525606 0.362139 8 6 0 -0.492089 -0.882634 0.405677 9 1 0 -0.616392 -1.934843 0.716286 10 1 0 1.425403 -0.287554 1.302163 11 17 0 1.599451 -1.463331 -0.223259 12 8 0 2.603404 1.186054 -0.100066 13 6 0 3.691731 0.281786 0.174562 14 1 0 4.596034 0.863778 0.006103 15 1 0 3.654425 -0.057102 1.215176 16 1 0 3.663150 -0.570883 -0.512223 17 1 0 0.689927 2.721716 -0.498547 18 1 0 -1.729245 2.246610 -0.450437 19 8 0 -3.115131 -1.393625 -0.406274 20 1 0 -4.989721 0.212276 0.226101 21 1 0 -3.900655 1.146015 1.296808 22 1 0 -4.028880 1.563035 -0.418632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824234 0.4959016 0.4076891 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.1996947661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.985614480 A.U. after 18 cycles NFock= 18 Conv=0.55D-08 -V/T= 2.0039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.71195 -19.40709 -19.28492 -10.48762 -10.44147 Alpha occ. eigenvalues -- -10.43014 -10.42770 -10.41519 -10.40929 -10.40249 Alpha occ. eigenvalues -- -10.38957 -10.32157 -9.65363 -7.41704 -7.40444 Alpha occ. eigenvalues -- -7.40393 -1.30376 -1.24886 -1.18602 -1.04330 Alpha occ. eigenvalues -- -0.97433 -0.92425 -0.89894 -0.89309 -0.85205 Alpha occ. eigenvalues -- -0.80164 -0.76387 -0.72698 -0.71614 -0.70663 Alpha occ. eigenvalues -- -0.67814 -0.65302 -0.64103 -0.62352 -0.61323 Alpha occ. eigenvalues -- -0.59411 -0.58279 -0.57355 -0.55936 -0.55117 Alpha occ. eigenvalues -- -0.54837 -0.52678 -0.51599 -0.49042 -0.47133 Alpha occ. eigenvalues -- -0.44944 -0.42055 -0.39158 Alpha virt. eigenvalues -- -0.29350 -0.22118 -0.14841 -0.10957 -0.07623 Alpha virt. eigenvalues -- -0.06881 -0.06096 -0.03875 -0.02550 -0.01683 Alpha virt. eigenvalues -- -0.01100 0.00404 0.00830 0.02720 0.02871 Alpha virt. eigenvalues -- 0.03865 0.05445 0.07536 0.08800 0.10173 Alpha virt. eigenvalues -- 0.11481 0.13815 0.18010 0.18722 0.23015 Alpha virt. eigenvalues -- 0.24456 0.26637 0.28817 0.29888 0.31784 Alpha virt. eigenvalues -- 0.33381 0.34801 0.36463 0.37711 0.39348 Alpha virt. eigenvalues -- 0.40186 0.40266 0.40802 0.42138 0.43500 Alpha virt. eigenvalues -- 0.44023 0.46157 0.47025 0.48819 0.49884 Alpha virt. eigenvalues -- 0.51349 0.53831 0.55621 0.56693 0.58202 Alpha virt. eigenvalues -- 0.59524 0.60906 0.62464 0.65207 0.65322 Alpha virt. eigenvalues -- 0.66549 0.68440 0.69452 0.71207 0.72053 Alpha virt. eigenvalues -- 0.72561 0.73981 0.76480 0.77470 0.77880 Alpha virt. eigenvalues -- 0.80334 0.81389 0.81853 0.83981 0.84047 Alpha virt. eigenvalues -- 0.87174 0.89463 0.90504 0.92123 0.93869 Alpha virt. eigenvalues -- 0.95582 0.98422 1.01924 1.04751 1.09616 Alpha virt. eigenvalues -- 1.11930 1.14846 1.15218 1.19704 1.22317 Alpha virt. eigenvalues -- 1.24498 1.25497 1.30281 1.30780 1.31483 Alpha virt. eigenvalues -- 1.33903 1.38636 1.43615 1.45456 1.52172 Alpha virt. eigenvalues -- 1.52468 1.55806 1.59466 1.61461 1.63443 Alpha virt. eigenvalues -- 1.65492 1.68224 1.69042 1.71172 1.74862 Alpha virt. eigenvalues -- 1.76103 1.77663 1.78685 1.80861 1.83322 Alpha virt. eigenvalues -- 1.86907 1.88628 1.89883 1.91589 1.93308 Alpha virt. eigenvalues -- 1.96599 2.00168 2.03855 2.05347 2.06952 Alpha virt. eigenvalues -- 2.11487 2.12089 2.14001 2.16078 2.21519 Alpha virt. eigenvalues -- 2.25721 2.26365 2.29748 2.33471 2.38339 Alpha virt. eigenvalues -- 2.42787 2.43064 2.45504 2.47243 2.52147 Alpha virt. eigenvalues -- 2.54316 2.58614 2.65376 2.74464 2.76922 Alpha virt. eigenvalues -- 2.83303 2.87849 3.00287 3.12942 3.81414 Alpha virt. eigenvalues -- 3.87262 3.87651 3.96663 4.04446 4.06068 Alpha virt. eigenvalues -- 4.14189 4.19069 4.21558 4.24739 4.36442 Alpha virt. eigenvalues -- 4.58464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343201 0.338852 -0.128965 -0.001815 -0.000004 -0.000023 2 C 0.338852 4.527336 0.247431 -0.035827 0.003496 -0.000001 3 C -0.128965 0.247431 5.118356 0.462197 -0.024354 -0.022373 4 C -0.001815 -0.035827 0.462197 4.913579 0.503220 -0.012270 5 C -0.000004 0.003496 -0.024354 0.503220 5.008307 0.485237 6 C -0.000023 -0.000001 -0.022373 -0.012270 0.485237 4.951350 7 C -0.000087 0.004920 -0.022539 -0.022320 -0.073127 0.286904 8 C 0.006606 -0.024446 0.460080 -0.052847 -0.027576 -0.048375 9 H 0.000191 -0.002171 -0.014170 0.002414 0.000290 0.003881 10 H 0.000002 -0.000150 -0.000052 0.000194 0.001445 -0.075742 11 Cl 0.000007 -0.000517 0.008238 0.001135 0.016902 -0.162227 12 O 0.000000 0.000000 0.000038 0.002788 -0.060716 0.336744 13 C 0.000000 0.000000 -0.000006 -0.000136 0.005311 -0.038414 14 H 0.000000 0.000000 0.000000 0.000002 -0.000068 0.002599 15 H 0.000000 0.000000 -0.000006 0.000011 -0.000205 -0.011304 16 H 0.000000 0.000000 0.000007 0.000010 -0.000082 -0.002400 17 H 0.000007 -0.000054 0.004022 -0.031993 0.357174 -0.035711 18 H 0.005269 -0.006186 -0.041079 0.362518 -0.030835 0.004008 19 O -0.074209 0.591843 -0.103700 0.001839 -0.000056 -0.000027 20 H 0.358142 -0.019237 0.005408 -0.000052 0.000001 0.000000 21 H 0.354412 -0.025020 0.005830 -0.000494 -0.000062 0.000006 22 H 0.351247 -0.018783 -0.001665 0.001904 0.000216 0.000000 7 8 9 10 11 12 1 C -0.000087 0.006606 0.000191 0.000002 0.000007 0.000000 2 C 0.004920 -0.024446 -0.002171 -0.000150 -0.000517 0.000000 3 C -0.022539 0.460080 -0.014170 -0.000052 0.008238 0.000038 4 C -0.022320 -0.052847 0.002414 0.000194 0.001135 0.002788 5 C -0.073127 -0.027576 0.000290 0.001445 0.016902 -0.060716 6 C 0.286904 -0.048375 0.003881 -0.075742 -0.162227 0.336744 7 C 5.375059 0.306916 -0.044068 0.327106 0.125521 -0.060509 8 C 0.306916 5.292045 0.362374 -0.033133 -0.141599 0.002926 9 H -0.044068 0.362374 0.426224 -0.002453 -0.000937 -0.000041 10 H 0.327106 -0.033133 -0.002453 0.637292 -0.112918 -0.014237 11 Cl 0.125521 -0.141599 -0.000937 -0.112918 17.143971 -0.005915 12 O -0.060509 0.002926 -0.000041 -0.014237 -0.005915 8.099853 13 C -0.002491 0.000546 0.000007 0.004493 -0.019131 0.193024 14 H 0.000033 0.000014 0.000000 -0.000545 0.002992 -0.027057 15 H 0.006010 -0.000024 -0.000001 0.011501 -0.007380 -0.030061 16 H -0.002865 -0.000294 0.000004 -0.000452 -0.016375 -0.027849 17 H 0.007181 0.000156 0.000006 -0.000610 -0.000832 -0.000583 18 H -0.000203 0.004763 -0.000057 0.000022 0.000005 -0.000036 19 O 0.000927 0.011246 0.003755 0.000000 0.000047 0.000000 20 H 0.000002 -0.000111 -0.000005 0.000000 0.000000 0.000000 21 H -0.000021 -0.000340 -0.000013 0.000000 0.000000 0.000000 22 H 0.000003 -0.000056 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000007 0.005269 2 C 0.000000 0.000000 0.000000 0.000000 -0.000054 -0.006186 3 C -0.000006 0.000000 -0.000006 0.000007 0.004022 -0.041079 4 C -0.000136 0.000002 0.000011 0.000010 -0.031993 0.362518 5 C 0.005311 -0.000068 -0.000205 -0.000082 0.357174 -0.030835 6 C -0.038414 0.002599 -0.011304 -0.002400 -0.035711 0.004008 7 C -0.002491 0.000033 0.006010 -0.002865 0.007181 -0.000203 8 C 0.000546 0.000014 -0.000024 -0.000294 0.000156 0.004763 9 H 0.000007 0.000000 -0.000001 0.000004 0.000006 -0.000057 10 H 0.004493 -0.000545 0.011501 -0.000452 -0.000610 0.000022 11 Cl -0.019131 0.002992 -0.007380 -0.016375 -0.000832 0.000005 12 O 0.193024 -0.027057 -0.030061 -0.027849 -0.000583 -0.000036 13 C 5.034699 0.379439 0.364339 0.379146 -0.000176 0.000002 14 H 0.379439 0.448082 -0.022444 -0.023077 -0.000024 0.000000 15 H 0.364339 -0.022444 0.521231 -0.034481 0.000010 0.000000 16 H 0.379146 -0.023077 -0.034481 0.493281 0.000025 0.000000 17 H -0.000176 -0.000024 0.000010 0.000025 0.489140 -0.004501 18 H 0.000002 0.000000 0.000000 0.000000 -0.004501 0.476719 19 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000040 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000129 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000068 22 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.002663 19 20 21 22 1 C -0.074209 0.358142 0.354412 0.351247 2 C 0.591843 -0.019237 -0.025020 -0.018783 3 C -0.103700 0.005408 0.005830 -0.001665 4 C 0.001839 -0.000052 -0.000494 0.001904 5 C -0.000056 0.000001 -0.000062 0.000216 6 C -0.000027 0.000000 0.000006 0.000000 7 C 0.000927 0.000002 -0.000021 0.000003 8 C 0.011246 -0.000111 -0.000340 -0.000056 9 H 0.003755 -0.000005 -0.000013 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 Cl 0.000047 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 -0.000001 -0.000003 18 H 0.000040 -0.000129 0.000068 0.002663 19 O 7.951274 0.003515 0.001459 0.000789 20 H 0.003515 0.457403 -0.017445 -0.017501 21 H 0.001459 -0.017445 0.509970 -0.026262 22 H 0.000789 -0.017501 -0.026262 0.512920 Mulliken charges: 1 1 C -0.552834 2 C 0.418513 3 C 0.047303 4 C -0.094056 5 C -0.164514 6 C 0.338139 7 C -0.212355 8 C -0.118872 9 H 0.264770 10 H 0.258236 11 Cl 0.169012 12 O -0.408369 13 C -0.300655 14 H 0.240056 15 H 0.202804 16 H 0.235404 17 H 0.216766 18 H 0.226948 19 O -0.388742 20 H 0.230010 21 H 0.197911 22 H 0.194527 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069613 2 C 0.418513 3 C 0.047303 4 C 0.132892 5 C 0.052252 6 C 0.338139 7 C 0.045881 8 C 0.145898 11 Cl 0.169012 12 O -0.408369 13 C 0.377609 19 O -0.388742 Electronic spatial extent (au): = 2612.8320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2046 Y= 3.1333 Z= 1.9551 Tot= 4.8897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4150 YY= -66.8302 ZZ= -71.7564 XY= -10.1997 XZ= -0.1926 YZ= -3.6986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9189 YY= -7.4963 ZZ= -12.4226 XY= -10.1997 XZ= -0.1926 YZ= -3.6986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.1556 YYY= 7.5333 ZZZ= 0.7293 XYY= 5.0626 XXY= 30.4656 XXZ= 12.8407 XZZ= 6.1522 YZZ= -3.8102 YYZ= -1.9577 XYZ= 5.7978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1935.2310 YYYY= -574.4549 ZZZZ= -118.4850 XXXY= -66.6905 XXXZ= -15.9988 YYYX= -14.9522 YYYZ= -15.6182 ZZZX= 5.5599 ZZZY= 2.5142 XXYY= -533.0295 XXZZ= -427.8386 YYZZ= -122.4345 XXYZ= -8.3901 YYXZ= -6.5006 ZZXY= -2.2229 N-N= 8.071996947661D+02 E-N=-3.853101407582D+03 KE= 9.552819388459D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476704 0.000745086 -0.000837879 2 6 -0.001579761 -0.003357008 0.009367478 3 6 -0.051651603 0.055211919 0.077545460 4 6 0.048261983 -0.009088787 0.019828867 5 6 0.010636088 -0.002837552 -0.009477925 6 6 0.081845717 -0.077683622 -0.103993450 7 6 0.150596967 0.163067165 -0.636216398 8 6 0.011075253 -0.010269056 -0.108256944 9 1 -0.002527807 -0.012527220 -0.017794186 10 1 0.006127489 0.057887691 -0.030839146 11 17 -0.247223263 -0.169078322 0.797156024 12 8 -0.029719539 0.006889778 -0.005548260 13 6 0.012701680 -0.006042123 0.018158416 14 1 0.002039296 0.001640373 -0.002268286 15 1 -0.000360941 0.001481623 -0.000894521 16 1 0.014188243 0.001773668 -0.000588996 17 1 -0.002170840 -0.001216873 0.000726607 18 1 0.000101017 0.000233593 -0.000482142 19 8 -0.002010882 0.003352715 -0.004497862 20 1 0.000174474 -0.000034465 -0.000342339 21 1 0.000073353 -0.000033582 -0.000553345 22 1 -0.000100221 -0.000114999 -0.000191174 ------------------------------------------------------------------- Cartesian Forces: Max 0.797156024 RMS 0.136854387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.850896926 RMS 0.087482374 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00501 0.00637 0.00710 0.00988 0.01144 Eigenvalues --- 0.01227 0.01410 0.01882 0.01939 0.02036 Eigenvalues --- 0.02207 0.02244 0.02589 0.04896 0.06723 Eigenvalues --- 0.07260 0.07446 0.10100 0.10698 0.10764 Eigenvalues --- 0.15977 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19717 Eigenvalues --- 0.22239 0.23258 0.24180 0.24763 0.24977 Eigenvalues --- 0.24995 0.25000 0.25000 0.30367 0.31938 Eigenvalues --- 0.32719 0.33231 0.33961 0.34074 0.34099 Eigenvalues --- 0.34215 0.34237 0.34675 0.34985 0.35034 Eigenvalues --- 0.35393 0.35504 0.39397 0.40729 0.43182 Eigenvalues --- 0.46829 0.49438 0.58998 0.97400 2.30252 RFO step: Lambda=-3.55871767D-01 EMin= 5.01391071D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.09813433 RMS(Int)= 0.00291355 Iteration 2 RMS(Cart)= 0.00476341 RMS(Int)= 0.00033627 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00033620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84257 0.00192 0.00000 0.00182 0.00182 2.84439 R2 2.06205 -0.00006 0.00000 -0.00005 -0.00005 2.06200 R3 2.07205 0.00021 0.00000 0.00019 0.00019 2.07225 R4 2.07396 0.00013 0.00000 0.00012 0.00012 2.07407 R5 2.87238 0.00197 0.00000 0.00192 0.00192 2.87430 R6 2.29698 -0.00097 0.00000 -0.00047 -0.00047 2.29652 R7 2.59976 0.03968 0.00000 0.02801 0.02790 2.62765 R8 2.81370 -0.08553 0.00000 -0.08040 -0.08033 2.73337 R9 2.65857 -0.02259 0.00000 -0.01890 -0.01907 2.63950 R10 2.05042 0.00034 0.00000 0.00030 0.00030 2.05072 R11 2.69094 -0.01611 0.00000 -0.01237 -0.01244 2.67849 R12 2.05620 -0.00141 0.00000 -0.00128 -0.00128 2.05492 R13 2.61103 0.14098 0.00000 0.10877 0.10888 2.71991 R14 2.51742 0.00238 0.00000 0.00161 0.00161 2.51903 R15 2.79155 0.03745 0.00000 0.03508 0.03525 2.82680 R16 2.04865 0.04834 0.00000 0.04356 0.04356 2.09221 R17 2.43181 0.85090 0.00000 0.20504 0.20504 2.63685 R18 2.08648 -0.01371 0.00000 -0.01277 -0.01277 2.07371 R19 2.72381 0.01622 0.00000 0.01386 0.01386 2.73767 R20 2.05699 0.00071 0.00000 0.00064 0.00064 2.05763 R21 2.06933 0.00152 0.00000 0.00139 0.00139 2.07072 R22 2.06969 -0.01085 0.00000 -0.00996 -0.00996 2.05973 A1 1.89779 0.00039 0.00000 0.00048 0.00048 1.89827 A2 1.93654 0.00067 0.00000 0.00085 0.00085 1.93739 A3 1.93773 -0.00001 0.00000 -0.00003 -0.00003 1.93770 A4 1.91672 -0.00041 0.00000 -0.00049 -0.00049 1.91624 A5 1.89733 -0.00034 0.00000 -0.00045 -0.00045 1.89688 A6 1.87736 -0.00033 0.00000 -0.00041 -0.00041 1.87695 A7 2.08411 -0.00307 0.00000 -0.00324 -0.00324 2.08087 A8 2.17555 -0.00402 0.00000 -0.00424 -0.00424 2.17131 A9 2.02331 0.00712 0.00000 0.00753 0.00753 2.03084 A10 2.16224 0.00083 0.00000 0.00300 0.00305 2.16529 A11 2.03274 -0.00516 0.00000 -0.00330 -0.00331 2.02943 A12 2.08033 0.00456 0.00000 0.00059 0.00055 2.08088 A13 2.09838 0.01998 0.00000 0.01796 0.01768 2.11606 A14 2.11321 -0.01002 0.00000 -0.00901 -0.00888 2.10433 A15 2.07142 -0.00992 0.00000 -0.00888 -0.00874 2.06268 A16 2.15949 -0.00779 0.00000 -0.00883 -0.00906 2.15044 A17 2.08807 0.00329 0.00000 0.00366 0.00378 2.09185 A18 2.03562 0.00450 0.00000 0.00516 0.00528 2.04090 A19 2.05598 0.00491 0.00000 0.00869 0.00873 2.06471 A20 2.00694 -0.03313 0.00000 -0.03686 -0.03690 1.97005 A21 2.21959 0.02810 0.00000 0.02795 0.02792 2.24751 A22 2.11495 -0.05090 0.00000 -0.05028 -0.05013 2.06482 A23 1.46392 0.03334 0.00000 0.03760 0.03590 1.49982 A24 1.97955 0.05373 0.00000 0.06009 0.05986 2.03941 A25 2.05012 -0.03404 0.00000 -0.04853 -0.04858 2.00154 A26 1.91114 -0.00622 0.00000 -0.00887 -0.00855 1.90259 A27 1.90241 0.01591 0.00000 0.02340 0.02171 1.92412 A28 2.05575 0.02962 0.00000 0.03249 0.03274 2.08849 A29 2.30058 -0.03209 0.00000 -0.03762 -0.03776 2.26282 A30 1.92603 0.00261 0.00000 0.00539 0.00527 1.93130 A31 2.07933 0.08705 0.00000 0.09205 0.09205 2.17137 A32 1.83627 -0.00550 0.00000 -0.00723 -0.00724 1.82903 A33 1.92782 -0.00193 0.00000 -0.00227 -0.00229 1.92553 A34 1.92756 0.01129 0.00000 0.01432 0.01431 1.94186 A35 1.91860 -0.00140 0.00000 -0.00236 -0.00238 1.91622 A36 1.91866 -0.00378 0.00000 -0.00490 -0.00489 1.91376 A37 1.93272 0.00097 0.00000 0.00194 0.00191 1.93463 D1 -3.06340 0.00075 0.00000 0.00134 0.00133 -3.06207 D2 0.10161 -0.00085 0.00000 -0.00146 -0.00146 0.10016 D3 -0.95359 0.00091 0.00000 0.00158 0.00157 -0.95201 D4 2.21143 -0.00069 0.00000 -0.00122 -0.00122 2.21021 D5 1.13320 0.00093 0.00000 0.00161 0.00160 1.13480 D6 -1.98497 -0.00067 0.00000 -0.00119 -0.00119 -1.98616 D7 -0.62517 0.00202 0.00000 0.00279 0.00278 -0.62239 D8 2.65240 -0.00026 0.00000 0.00029 0.00028 2.65268 D9 2.49499 0.00336 0.00000 0.00521 0.00521 2.50020 D10 -0.51062 0.00107 0.00000 0.00271 0.00271 -0.50791 D11 -2.98466 -0.00198 0.00000 -0.00349 -0.00373 -2.98839 D12 0.13660 0.00029 0.00000 0.00027 0.00019 0.13679 D13 0.01747 -0.00035 0.00000 -0.00121 -0.00143 0.01604 D14 3.13873 0.00192 0.00000 0.00256 0.00249 3.14122 D15 3.00990 -0.00292 0.00000 -0.00491 -0.00508 3.00483 D16 -0.18016 0.00162 0.00000 0.00338 0.00320 -0.17697 D17 -0.00242 -0.00484 0.00000 -0.00750 -0.00767 -0.01010 D18 3.09070 -0.00029 0.00000 0.00079 0.00060 3.09130 D19 0.00674 0.00304 0.00000 0.00414 0.00415 0.01089 D20 -3.13558 0.00270 0.00000 0.00458 0.00472 -3.13085 D21 -3.11501 0.00083 0.00000 0.00048 0.00034 -3.11467 D22 0.02586 0.00049 0.00000 0.00092 0.00090 0.02677 D23 -0.04693 0.00199 0.00000 0.00377 0.00403 -0.04290 D24 3.13119 0.00446 0.00000 0.00935 0.00946 3.14065 D25 3.09536 0.00232 0.00000 0.00334 0.00348 3.09884 D26 -0.00970 0.00479 0.00000 0.00892 0.00891 -0.00079 D27 0.06129 -0.00987 0.00000 -0.01520 -0.01492 0.04637 D28 -2.00699 0.02004 0.00000 0.02909 0.03012 -1.97687 D29 2.38983 -0.01287 0.00000 -0.01395 -0.01488 2.37494 D30 -3.12186 -0.01421 0.00000 -0.02314 -0.02296 3.13837 D31 1.09305 0.01570 0.00000 0.02115 0.02208 1.11513 D32 -0.79332 -0.01721 0.00000 -0.02189 -0.02292 -0.81624 D33 3.11491 -0.00673 0.00000 -0.01180 -0.01178 3.10313 D34 0.01387 -0.00323 0.00000 -0.00493 -0.00494 0.00893 D35 -0.03853 0.01163 0.00000 0.01735 0.01711 -0.02142 D36 -3.14159 0.00916 0.00000 0.01214 0.01166 -3.12993 D37 1.70714 -0.00038 0.00000 0.00117 0.00176 1.70890 D38 -1.39592 -0.00285 0.00000 -0.00404 -0.00370 -1.39962 D39 -2.39472 -0.01101 0.00000 -0.01300 -0.01308 -2.40780 D40 0.78540 -0.01348 0.00000 -0.01821 -0.01853 0.76687 D41 3.12015 0.00809 0.00000 0.01364 0.01361 3.13377 D42 -1.09340 0.00229 0.00000 0.00554 0.00554 -1.08786 D43 1.05060 0.00993 0.00000 0.01625 0.01628 1.06688 Item Value Threshold Converged? Maximum Force 0.850897 0.000450 NO RMS Force 0.087482 0.000300 NO Maximum Displacement 0.383507 0.001800 NO RMS Displacement 0.099455 0.001200 NO Predicted change in Energy=-1.717938D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021266 -0.012488 -0.025479 2 6 0 -0.015257 -0.000516 1.479218 3 6 0 1.293726 0.010892 2.253759 4 6 0 2.443250 -0.659397 1.850293 5 6 0 3.555019 -0.760821 2.689717 6 6 0 3.594239 -0.211854 3.995899 7 6 0 2.450987 0.529910 4.458916 8 6 0 1.259305 0.630439 3.560341 9 1 0 0.469651 1.230270 4.030285 10 1 0 3.117292 1.413984 4.443750 11 17 0 2.018429 0.273602 5.760542 12 8 0 4.754343 -0.430149 4.615113 13 6 0 5.080677 0.059714 5.938860 14 1 0 6.088309 -0.305949 6.130083 15 1 0 5.074993 1.155406 5.951332 16 1 0 4.397302 -0.340260 6.687885 17 1 0 4.446075 -1.281672 2.347352 18 1 0 2.492709 -1.132338 0.874831 19 8 0 -1.033972 -0.019893 2.141572 20 1 0 -1.000141 0.062524 -0.401963 21 1 0 0.621134 0.820720 -0.410737 22 1 0 0.467016 -0.942451 -0.401106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505188 0.000000 3 C 2.610485 1.521013 0.000000 4 C 3.130977 2.572173 1.390495 0.000000 5 C 4.518817 3.845809 2.428796 1.396765 0.000000 6 C 5.383063 4.405316 2.894309 2.475620 1.417397 7 C 5.129088 3.904141 2.543884 2.866954 2.452537 8 C 3.847623 2.520652 1.446436 2.447379 2.822037 9 H 4.265527 2.873659 2.306951 3.495468 3.909100 10 H 5.620873 4.538957 3.176495 3.388106 2.828076 11 Cl 6.127687 4.747711 3.590506 4.042401 3.586239 12 O 6.641653 5.724291 4.212645 3.610808 2.292350 13 C 7.821521 6.772044 5.284255 4.918284 3.682097 14 H 8.647894 7.679671 6.173677 5.632759 4.296577 15 H 7.913685 6.873617 5.411094 5.199817 4.076810 16 H 8.020373 6.834934 5.423741 5.227090 4.107513 17 H 5.178812 4.722129 3.408341 2.155366 1.087419 18 H 2.858785 2.817126 2.155454 1.085194 2.135496 19 O 2.410330 1.215264 2.330603 3.547517 4.680628 20 H 1.091163 2.124337 3.509608 4.177411 5.566495 21 H 1.096586 2.156699 2.864916 3.259311 4.552118 22 H 1.097551 2.157648 2.939493 3.009055 4.372864 6 7 8 9 10 6 C 0.000000 7 C 1.439313 0.000000 8 C 2.520135 1.495877 0.000000 9 H 3.441504 2.144742 1.097360 0.000000 10 H 1.752541 1.107149 2.201470 2.686020 0.000000 11 Cl 2.415121 1.395361 2.354673 2.511516 2.059591 12 O 1.333012 2.500312 3.801668 4.632235 2.471868 13 C 2.461371 3.053946 4.537176 5.125858 2.815010 14 H 3.283897 4.089201 5.549745 6.191803 3.824765 15 H 2.808158 3.082849 4.533421 4.990511 2.484403 16 H 2.812150 3.084419 4.535506 4.995582 3.122810 17 H 2.141925 3.423581 3.909349 4.995404 3.664302 18 H 3.435364 3.951009 3.441022 4.430753 4.428436 19 O 4.989561 4.221055 2.773979 2.718645 4.958732 20 H 6.365909 5.979705 4.596463 4.813392 6.500818 21 H 5.415164 5.210226 4.026529 4.462439 5.490794 22 H 5.444900 5.451953 4.335292 4.935377 6.004113 11 12 13 14 15 11 Cl 0.000000 12 O 3.048361 0.000000 13 C 3.074884 1.448712 0.000000 14 H 4.127513 2.022380 1.088851 0.000000 15 H 3.186937 2.098162 1.095778 1.787266 0.000000 16 H 2.625991 2.105218 1.089964 1.780962 1.799665 17 H 4.467909 2.441897 3.885996 4.237690 4.395857 18 H 5.106054 4.426937 5.810590 6.420975 6.137819 19 O 4.743442 6.308035 7.198241 8.168043 7.294865 20 H 6.865332 7.650350 8.785350 9.646217 8.858103 21 H 6.351099 6.626256 7.796412 8.598937 7.773339 22 H 6.469279 6.618616 7.904768 8.640629 8.123294 16 17 18 19 20 16 H 0.000000 17 H 4.441719 0.000000 18 H 6.168182 2.450767 0.000000 19 O 7.090158 5.627197 3.908919 0.000000 20 H 8.919673 6.247148 3.906136 2.545094 0.000000 21 H 8.123901 5.163069 2.994982 3.155992 1.789824 22 H 8.127950 4.847886 2.401562 3.093426 1.778349 21 22 21 H 0.000000 22 H 1.769920 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021926 0.788766 0.277561 2 6 0 -2.944662 -0.217777 -0.025693 3 6 0 -1.486106 0.196335 0.095159 4 6 0 -1.006053 1.460516 -0.228683 5 6 0 0.364564 1.726404 -0.269479 6 6 0 1.353676 0.746880 -0.002639 7 6 0 0.922262 -0.572228 0.378750 8 6 0 -0.546091 -0.855632 0.414400 9 1 0 -0.733194 -1.889559 0.730923 10 1 0 1.374122 -0.349308 1.364604 11 17 0 1.578341 -1.647837 -0.220966 12 8 0 2.594690 1.223576 -0.100449 13 6 0 3.791516 0.451634 0.165027 14 1 0 4.613717 1.141703 -0.017692 15 1 0 3.808349 0.122876 1.210190 16 1 0 3.870606 -0.399889 -0.510750 17 1 0 0.714973 2.725943 -0.515679 18 1 0 -1.691778 2.265606 -0.472112 19 8 0 -3.153336 -1.358817 -0.388118 20 1 0 -4.992254 0.293348 0.217055 21 1 0 -3.886881 1.220065 1.276683 22 1 0 -4.003368 1.614991 -0.444677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8099865 0.4899734 0.3960902 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.2253259810 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006356 0.000025 0.003362 Ang= 0.82 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.156008332 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649055 0.000531931 -0.000688351 2 6 -0.001871252 -0.002902366 0.005329085 3 6 -0.041108527 0.042140494 0.061343829 4 6 0.034078530 -0.006330584 0.014040886 5 6 0.005604855 -0.000372144 -0.008467164 6 6 0.049224845 -0.055864514 -0.053139753 7 6 0.118294877 0.082392837 -0.349604831 8 6 0.020382196 -0.010589266 -0.074215211 9 1 -0.003318603 -0.010314425 -0.014202266 10 1 -0.007245294 0.034401661 -0.018889978 11 17 -0.148003908 -0.084898183 0.443679412 12 8 -0.026795333 0.008042542 -0.004632021 13 6 0.002657665 0.000474875 0.008118664 14 1 0.000610036 0.000621327 -0.002081709 15 1 -0.000986493 -0.000178951 -0.001155788 16 1 0.001379707 0.000050094 -0.000915528 17 1 -0.001564163 -0.000443692 0.000997838 18 1 -0.000415397 0.000243044 -0.000736994 19 8 -0.000513792 0.003217319 -0.003856676 20 1 0.000179156 -0.000061874 -0.000358205 21 1 0.000127560 -0.000052535 -0.000407014 22 1 -0.000067609 -0.000107593 -0.000158225 ------------------------------------------------------------------- Cartesian Forces: Max 0.443679412 RMS 0.077359366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.475350353 RMS 0.048736801 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-01 DEPred=-1.72D-01 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2301D-01 Trust test= 9.92D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18075258 RMS(Int)= 0.02278456 Iteration 2 RMS(Cart)= 0.03016692 RMS(Int)= 0.00205718 Iteration 3 RMS(Cart)= 0.00042008 RMS(Int)= 0.00203110 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00203110 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00203110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84439 0.00159 0.00364 0.00000 0.00364 2.84803 R2 2.06200 -0.00005 -0.00010 0.00000 -0.00010 2.06190 R3 2.07225 0.00017 0.00039 0.00000 0.00039 2.07263 R4 2.07407 0.00012 0.00023 0.00000 0.00023 2.07430 R5 2.87430 0.00247 0.00383 0.00000 0.00383 2.87813 R6 2.29652 -0.00172 -0.00093 0.00000 -0.00093 2.29559 R7 2.62765 0.02985 0.05579 0.00000 0.05529 2.68295 R8 2.73337 -0.06459 -0.16066 0.00000 -0.16027 2.57309 R9 2.63950 -0.01533 -0.03814 0.00000 -0.03902 2.60048 R10 2.05072 0.00054 0.00061 0.00000 0.00061 2.05133 R11 2.67849 -0.01195 -0.02489 0.00000 -0.02534 2.65315 R12 2.05492 -0.00138 -0.00256 0.00000 -0.00256 2.05236 R13 2.71991 0.06426 0.21775 0.00000 0.21820 2.93811 R14 2.51903 -0.02192 0.00322 0.00000 0.00322 2.52225 R15 2.82680 0.01935 0.07050 0.00000 0.07138 2.89818 R16 2.09221 0.02337 0.08712 0.00000 0.08712 2.17933 R17 2.63685 0.47535 0.41009 0.00000 0.41009 3.04694 R18 2.07371 -0.00933 -0.02553 0.00000 -0.02553 2.04818 R19 2.73767 0.00477 0.02771 0.00000 0.02771 2.76538 R20 2.05763 -0.00001 0.00128 0.00000 0.00128 2.05891 R21 2.07072 -0.00019 0.00279 0.00000 0.00279 2.07351 R22 2.05973 -0.00151 -0.01992 0.00000 -0.01992 2.03982 A1 1.89827 0.00048 0.00096 0.00000 0.00096 1.89924 A2 1.93739 0.00046 0.00170 0.00000 0.00170 1.93909 A3 1.93770 -0.00005 -0.00006 0.00000 -0.00006 1.93764 A4 1.91624 -0.00033 -0.00098 0.00000 -0.00098 1.91526 A5 1.89688 -0.00033 -0.00090 0.00000 -0.00090 1.89598 A6 1.87695 -0.00027 -0.00081 0.00000 -0.00081 1.87614 A7 2.08087 -0.00199 -0.00648 0.00000 -0.00649 2.07438 A8 2.17131 -0.00300 -0.00848 0.00000 -0.00849 2.16282 A9 2.03084 0.00502 0.01506 0.00000 0.01506 2.04590 A10 2.16529 -0.00064 0.00610 0.00000 0.00636 2.17165 A11 2.02943 -0.00110 -0.00662 0.00000 -0.00664 2.02279 A12 2.08088 0.00182 0.00110 0.00000 0.00084 2.08172 A13 2.11606 0.01085 0.03537 0.00000 0.03384 2.14990 A14 2.10433 -0.00604 -0.01776 0.00000 -0.01702 2.08731 A15 2.06268 -0.00479 -0.01748 0.00000 -0.01673 2.04594 A16 2.15044 -0.01188 -0.01811 0.00000 -0.01954 2.13089 A17 2.09185 0.00603 0.00755 0.00000 0.00827 2.10012 A18 2.04090 0.00585 0.01056 0.00000 0.01127 2.05217 A19 2.06471 0.01048 0.01745 0.00000 0.01729 2.08200 A20 1.97005 0.00453 -0.07379 0.00000 -0.07377 1.89628 A21 2.24751 -0.01512 0.05585 0.00000 0.05590 2.30341 A22 2.06482 -0.03049 -0.10027 0.00000 -0.09858 1.96623 A23 1.49982 0.02528 0.07181 0.00000 0.06078 1.56060 A24 2.03941 0.01351 0.11973 0.00000 0.11717 2.15658 A25 2.00154 -0.02568 -0.09717 0.00000 -0.09699 1.90455 A26 1.90259 0.01394 -0.01710 0.00000 -0.01480 1.88779 A27 1.92412 0.00311 0.04342 0.00000 0.03289 1.95701 A28 2.08849 0.01935 0.06548 0.00000 0.06655 2.15504 A29 2.26282 -0.02474 -0.07552 0.00000 -0.07614 2.18667 A30 1.93130 0.00550 0.01053 0.00000 0.00997 1.94127 A31 2.17137 0.00928 0.18409 0.00000 0.18409 2.35546 A32 1.82903 -0.00226 -0.01448 0.00000 -0.01450 1.81452 A33 1.92553 -0.00201 -0.00459 0.00000 -0.00475 1.92079 A34 1.94186 0.00114 0.02862 0.00000 0.02855 1.97041 A35 1.91622 0.00078 -0.00476 0.00000 -0.00489 1.91133 A36 1.91376 0.00137 -0.00979 0.00000 -0.00971 1.90406 A37 1.93463 0.00085 0.00381 0.00000 0.00363 1.93826 D1 -3.06207 0.00068 0.00267 0.00000 0.00265 -3.05942 D2 0.10016 -0.00077 -0.00292 0.00000 -0.00290 0.09726 D3 -0.95201 0.00087 0.00315 0.00000 0.00313 -0.94889 D4 2.21021 -0.00058 -0.00244 0.00000 -0.00242 2.20779 D5 1.13480 0.00080 0.00321 0.00000 0.00319 1.13799 D6 -1.98616 -0.00064 -0.00238 0.00000 -0.00236 -1.98852 D7 -0.62239 0.00143 0.00557 0.00000 0.00552 -0.61687 D8 2.65268 0.00055 0.00056 0.00000 0.00055 2.65323 D9 2.50020 0.00267 0.01042 0.00000 0.01044 2.51065 D10 -0.50791 0.00179 0.00542 0.00000 0.00547 -0.50244 D11 -2.98839 -0.00124 -0.00746 0.00000 -0.00880 -2.99719 D12 0.13679 -0.00010 0.00038 0.00000 -0.00015 0.13664 D13 0.01604 -0.00055 -0.00286 0.00000 -0.00418 0.01186 D14 3.14122 0.00059 0.00497 0.00000 0.00447 -3.13750 D15 3.00483 -0.00036 -0.01015 0.00000 -0.01107 2.99375 D16 -0.17697 0.00345 0.00639 0.00000 0.00529 -0.17168 D17 -0.01010 -0.00101 -0.01535 0.00000 -0.01626 -0.02636 D18 3.09130 0.00281 0.00119 0.00000 0.00009 3.09139 D19 0.01089 0.00048 0.00831 0.00000 0.00819 0.01909 D20 -3.13085 0.00152 0.00944 0.00000 0.01011 -3.12075 D21 -3.11467 -0.00062 0.00067 0.00000 -0.00024 -3.11492 D22 0.02677 0.00042 0.00181 0.00000 0.00167 0.02844 D23 -0.04290 0.00173 0.00806 0.00000 0.00950 -0.03340 D24 3.14065 0.00468 0.01893 0.00000 0.01955 -3.12299 D25 3.09884 0.00073 0.00695 0.00000 0.00764 3.10648 D26 -0.00079 0.00367 0.01782 0.00000 0.01768 0.01689 D27 0.04637 -0.00377 -0.02984 0.00000 -0.02812 0.01825 D28 -1.97687 0.01708 0.06024 0.00000 0.06595 -1.91092 D29 2.37494 -0.00097 -0.02976 0.00000 -0.03499 2.33996 D30 3.13837 -0.00655 -0.04593 0.00000 -0.04482 3.09354 D31 1.11513 0.01430 0.04416 0.00000 0.04925 1.16438 D32 -0.81624 -0.00375 -0.04585 0.00000 -0.05169 -0.86793 D33 3.10313 -0.00147 -0.02356 0.00000 -0.02354 3.07960 D34 0.00893 0.00101 -0.00988 0.00000 -0.00991 -0.00098 D35 -0.02142 0.00385 0.03422 0.00000 0.03275 0.01134 D36 -3.12993 0.00145 0.02332 0.00000 0.02056 -3.10938 D37 1.70890 0.00303 0.00351 0.00000 0.00667 1.71557 D38 -1.39962 0.00064 -0.00739 0.00000 -0.00553 -1.40515 D39 -2.40780 -0.00056 -0.02615 0.00000 -0.02649 -2.43429 D40 0.76687 -0.00296 -0.03706 0.00000 -0.03869 0.72818 D41 3.13377 0.00267 0.02722 0.00000 0.02704 -3.12238 D42 -1.08786 0.00132 0.01108 0.00000 0.01106 -1.07680 D43 1.06688 0.00178 0.03257 0.00000 0.03277 1.09965 Item Value Threshold Converged? Maximum Force 0.475350 0.000450 NO RMS Force 0.048737 0.000300 NO Maximum Displacement 0.837653 0.001800 NO RMS Displacement 0.197902 0.001200 NO Predicted change in Energy=-2.948073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077111 -0.035076 -0.063245 2 6 0 -0.035017 -0.001142 1.439309 3 6 0 1.240497 0.032158 2.270940 4 6 0 2.441963 -0.640575 1.925091 5 6 0 3.524501 -0.730907 2.769867 6 6 0 3.512222 -0.176918 4.059875 7 6 0 2.255904 0.602488 4.541048 8 6 0 1.141311 0.634443 3.488081 9 1 0 0.290641 1.209869 3.834452 10 1 0 2.857833 1.584530 4.483948 11 17 0 1.575162 0.390592 5.987226 12 8 0 4.697887 -0.399127 4.631088 13 6 0 5.318832 -0.027270 5.902944 14 1 0 6.316857 -0.460456 5.844861 15 1 0 5.397063 1.064585 5.978409 16 1 0 4.804311 -0.439185 6.757783 17 1 0 4.428615 -1.240683 2.450121 18 1 0 2.528080 -1.119238 0.954623 19 8 0 -1.090353 -0.013736 2.040788 20 1 0 -0.924011 0.028818 -0.492420 21 1 0 0.691909 0.794899 -0.432184 22 1 0 0.545035 -0.968395 -0.402142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507115 0.000000 3 C 2.608909 1.523041 0.000000 4 C 3.148434 2.603899 1.419754 0.000000 5 C 4.516104 3.869510 2.459242 1.376115 0.000000 6 C 5.368447 4.413747 2.899092 2.432639 1.403986 7 C 5.133531 3.903007 2.551414 2.902249 2.554283 8 C 3.767319 2.446462 1.361623 2.400063 2.838945 9 H 4.097259 2.703573 2.175730 3.420232 3.918903 10 H 5.570682 4.489182 3.150085 3.416399 2.956987 11 Cl 6.247683 4.840421 3.748500 4.279671 3.925440 12 O 6.597035 5.722431 4.208307 3.531276 2.225097 13 C 7.941732 6.970539 5.461483 4.947305 3.678437 14 H 8.603551 7.743782 6.227761 5.514693 4.162450 15 H 8.124822 7.158679 5.664651 5.298072 4.126139 16 H 8.308800 7.203967 5.749321 5.382951 4.198392 17 H 5.167793 4.741541 3.437489 2.140694 1.086063 18 H 2.866829 2.838049 2.171698 1.085515 2.106838 19 O 2.406322 1.214772 2.342635 3.589369 4.726814 20 H 1.091109 2.126684 3.510166 4.197884 5.568568 21 H 1.096790 2.159766 2.861748 3.268030 4.539250 22 H 1.097674 2.159394 2.937711 3.020235 4.358355 6 7 8 9 10 6 C 0.000000 7 C 1.554778 0.000000 8 C 2.570307 1.533649 0.000000 9 H 3.514623 2.174959 1.083848 0.000000 10 H 1.926333 1.153251 2.200197 2.674451 0.000000 11 Cl 2.790869 1.612371 2.548218 2.637355 2.308804 12 O 1.334715 2.640951 3.876077 4.758919 2.709676 13 C 2.585177 3.410702 4.870433 5.576009 3.266185 14 H 3.336547 4.395580 5.791330 6.568638 4.242511 15 H 2.962217 3.485172 4.949565 5.540145 2.991897 16 H 3.002830 3.534597 5.026053 5.624807 3.613105 17 H 2.136043 3.534109 3.924262 5.004439 3.819115 18 H 3.391031 3.987588 3.378895 4.327157 4.458165 19 O 5.028622 4.222376 2.737720 2.573244 4.910362 20 H 6.359707 5.981367 4.525121 4.646728 6.441026 21 H 5.392326 5.216908 3.949200 4.305508 5.429834 22 H 5.416663 5.461673 4.249526 4.770564 5.978323 11 12 13 14 15 11 Cl 0.000000 12 O 3.494879 0.000000 13 C 3.767861 1.463375 0.000000 14 H 4.819566 2.024369 1.089531 0.000000 15 H 3.880886 2.108690 1.097252 1.785946 0.000000 16 H 3.421943 2.129734 1.079424 1.766826 1.794465 17 H 4.828495 2.353156 3.766543 3.962130 4.324462 18 H 5.339919 4.329321 5.785030 6.221195 6.183735 19 O 4.779416 6.353102 7.482919 8.338902 7.665129 20 H 6.954319 7.618347 8.937388 9.634868 9.104967 21 H 6.492489 6.565842 7.887853 8.521576 7.956564 22 H 6.613020 6.550088 7.964231 8.520387 8.269621 16 17 18 19 20 16 H 0.000000 17 H 4.397670 0.000000 18 H 6.270596 2.421425 0.000000 19 O 7.561621 5.668506 3.936362 0.000000 20 H 9.251927 6.238653 3.915213 2.539020 0.000000 21 H 8.374392 5.139480 2.993104 3.153718 1.789331 22 H 8.347816 4.826152 2.407495 3.090918 1.777830 21 22 21 H 0.000000 22 H 1.769655 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983123 0.938823 0.252442 2 6 0 -2.952294 -0.124795 -0.025951 3 6 0 -1.476661 0.232064 0.095762 4 6 0 -0.924901 1.493857 -0.249404 5 6 0 0.428665 1.739110 -0.286880 6 6 0 1.375531 0.741601 -0.004753 7 6 0 0.887325 -0.676177 0.406216 8 6 0 -0.641784 -0.793118 0.421335 9 1 0 -0.956757 -1.779532 0.741501 10 1 0 1.261940 -0.481210 1.479360 11 17 0 1.489583 -2.039444 -0.209030 12 8 0 2.596175 1.273698 -0.096223 13 6 0 3.956344 0.787442 0.138214 14 1 0 4.584650 1.652432 -0.071791 15 1 0 4.075308 0.494525 1.188933 16 1 0 4.233727 -0.019358 -0.523063 17 1 0 0.800031 2.728184 -0.538578 18 1 0 -1.585806 2.315834 -0.506119 19 8 0 -3.223533 -1.260693 -0.360368 20 1 0 -4.975843 0.489017 0.200475 21 1 0 -3.830875 1.386929 1.241872 22 1 0 -3.925030 1.746852 -0.488235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4869454 0.4838125 0.3744932 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 765.2542362016 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.010689 0.000067 0.010508 Ang= 1.72 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.273347984 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846834 0.000138737 -0.000429956 2 6 -0.002316431 -0.002779750 -0.002445637 3 6 -0.017349752 0.006863874 0.011277540 4 6 0.007238574 -0.002819103 -0.001260274 5 6 -0.004052660 0.002039960 -0.009378030 6 6 0.017821718 -0.026075560 0.014047571 7 6 0.067490270 0.027907795 -0.105713301 8 6 0.025969679 0.004666482 0.007187955 9 1 -0.006341591 -0.004917267 -0.005704599 10 1 -0.022430308 -0.003587381 0.000037471 11 17 -0.029488245 -0.018092743 0.098459869 12 8 -0.021506755 0.008950808 0.000734278 13 6 -0.001690690 0.009841423 -0.003034404 14 1 -0.000826615 -0.000050342 -0.002809571 15 1 -0.002561951 -0.002277489 -0.001393546 16 1 -0.009518301 -0.003472296 0.003347529 17 1 -0.000860257 0.000506416 0.001640704 18 1 -0.001346005 0.000332403 -0.001443446 19 8 0.002239938 0.003110590 -0.002534735 20 1 0.000172549 -0.000100405 -0.000348829 21 1 0.000205222 -0.000078399 -0.000114162 22 1 -0.000001555 -0.000107752 -0.000122428 ------------------------------------------------------------------- Cartesian Forces: Max 0.105713301 RMS 0.021825441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103139351 RMS 0.013903884 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00634 0.00710 0.00994 0.01146 Eigenvalues --- 0.01200 0.01402 0.01883 0.01973 0.02038 Eigenvalues --- 0.02216 0.02258 0.02591 0.05320 0.07243 Eigenvalues --- 0.07433 0.07784 0.09836 0.09910 0.10786 Eigenvalues --- 0.15974 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.18957 Eigenvalues --- 0.22266 0.23442 0.24306 0.24762 0.24864 Eigenvalues --- 0.24998 0.25000 0.26246 0.30362 0.31938 Eigenvalues --- 0.33055 0.33264 0.33961 0.34074 0.34208 Eigenvalues --- 0.34235 0.34675 0.34860 0.34986 0.35033 Eigenvalues --- 0.35393 0.36558 0.39471 0.40905 0.43323 Eigenvalues --- 0.46846 0.48904 0.59087 0.96623 0.97635 RFO step: Lambda=-3.88313640D-02 EMin= 5.01375129D-03 Quartic linear search produced a step of 0.20372. Iteration 1 RMS(Cart)= 0.14048396 RMS(Int)= 0.00680971 Iteration 2 RMS(Cart)= 0.01325400 RMS(Int)= 0.00059813 Iteration 3 RMS(Cart)= 0.00007177 RMS(Int)= 0.00059695 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84803 0.00097 0.00074 0.00321 0.00395 2.85199 R2 2.06190 -0.00002 -0.00002 -0.00008 -0.00010 2.06180 R3 2.07263 0.00009 0.00008 0.00029 0.00037 2.07300 R4 2.07430 0.00013 0.00005 0.00039 0.00044 2.07474 R5 2.87813 0.00373 0.00078 0.01260 0.01338 2.89151 R6 2.29559 -0.00323 -0.00019 -0.00363 -0.00382 2.29176 R7 2.68295 0.00929 0.01126 0.02219 0.03332 2.71627 R8 2.57309 -0.00399 -0.03265 -0.01448 -0.04705 2.52605 R9 2.60048 0.00136 -0.00795 0.00467 -0.00348 2.59700 R10 2.05133 0.00104 0.00012 0.00304 0.00316 2.05449 R11 2.65315 0.00509 -0.00516 0.01367 0.00843 2.66158 R12 2.05236 -0.00144 -0.00052 -0.00430 -0.00482 2.04754 R13 2.93811 -0.01691 0.04445 -0.02415 0.02040 2.95851 R14 2.52225 -0.03558 0.00066 -0.06051 -0.05985 2.46239 R15 2.89818 -0.00941 0.01454 -0.02626 -0.01151 2.88667 R16 2.17933 -0.01476 0.01775 -0.03787 -0.02012 2.15920 R17 3.04694 0.10314 0.08355 0.05904 0.14258 3.18952 R18 2.04818 0.00054 -0.00520 0.00101 -0.00420 2.04398 R19 2.76538 -0.00856 0.00565 -0.02022 -0.01457 2.75081 R20 2.05891 -0.00058 0.00026 -0.00152 -0.00126 2.05766 R21 2.07351 -0.00255 0.00057 -0.00732 -0.00675 2.06676 R22 2.03982 0.00851 -0.00406 0.02320 0.01914 2.05896 A1 1.89924 0.00057 0.00020 0.00359 0.00378 1.90302 A2 1.93909 0.00005 0.00035 0.00046 0.00080 1.93990 A3 1.93764 -0.00005 -0.00001 -0.00059 -0.00060 1.93704 A4 1.91526 -0.00015 -0.00020 -0.00032 -0.00052 1.91473 A5 1.89598 -0.00029 -0.00018 -0.00180 -0.00198 1.89400 A6 1.87614 -0.00015 -0.00017 -0.00148 -0.00164 1.87449 A7 2.07438 -0.00017 -0.00132 -0.00095 -0.00243 2.07195 A8 2.16282 -0.00108 -0.00173 -0.00455 -0.00643 2.15639 A9 2.04590 0.00126 0.00307 0.00590 0.00881 2.05471 A10 2.17165 -0.00381 0.00130 -0.01336 -0.01216 2.15949 A11 2.02279 0.00696 -0.00135 0.02721 0.02577 2.04856 A12 2.08172 -0.00317 0.00017 -0.01087 -0.01085 2.07087 A13 2.14990 -0.00167 0.00689 0.00163 0.00821 2.15811 A14 2.08731 -0.00089 -0.00347 -0.01069 -0.01401 2.07331 A15 2.04594 0.00256 -0.00341 0.00908 0.00582 2.05176 A16 2.13089 -0.00547 -0.00398 -0.01849 -0.02271 2.10818 A17 2.10012 0.00395 0.00168 0.01598 0.01778 2.11790 A18 2.05217 0.00152 0.00230 0.00250 0.00492 2.05709 A19 2.08200 0.00512 0.00352 0.01390 0.01723 2.09923 A20 1.89628 0.03612 -0.01503 0.13033 0.11481 2.01109 A21 2.30341 -0.04142 0.01139 -0.14594 -0.13450 2.16891 A22 1.96623 0.00149 -0.02008 -0.00282 -0.02286 1.94338 A23 1.56060 0.01497 0.01238 0.13277 0.14498 1.70558 A24 2.15658 -0.02173 0.02387 -0.09476 -0.07041 2.08617 A25 1.90455 -0.01042 -0.01976 -0.09010 -0.10873 1.79581 A26 1.88779 0.01720 -0.00301 0.06700 0.06312 1.95091 A27 1.95701 -0.00376 0.00670 -0.01939 -0.01164 1.94536 A28 2.15504 0.00377 0.01356 0.01674 0.03041 2.18545 A29 2.18667 -0.01074 -0.01551 -0.06186 -0.07769 2.10898 A30 1.94127 0.00702 0.00203 0.04573 0.04742 1.98868 A31 2.35546 -0.04098 0.03750 -0.12770 -0.09020 2.26527 A32 1.81452 -0.00122 -0.00295 -0.00707 -0.01018 1.80435 A33 1.92079 -0.00178 -0.00097 -0.01210 -0.01340 1.90739 A34 1.97041 -0.00809 0.00582 -0.04192 -0.03645 1.93397 A35 1.91133 0.00329 -0.00100 0.02081 0.01966 1.93099 A36 1.90406 0.00572 -0.00198 0.03283 0.03067 1.93473 A37 1.93826 0.00227 0.00074 0.00889 0.00913 1.94739 D1 -3.05942 0.00058 0.00054 0.01670 0.01718 -3.04224 D2 0.09726 -0.00062 -0.00059 -0.01548 -0.01601 0.08125 D3 -0.94889 0.00079 0.00064 0.01894 0.01952 -0.92936 D4 2.20779 -0.00041 -0.00049 -0.01323 -0.01367 2.19413 D5 1.13799 0.00060 0.00065 0.01700 0.01759 1.15558 D6 -1.98852 -0.00060 -0.00048 -0.01518 -0.01560 -2.00412 D7 -0.61687 0.00099 0.00113 0.04559 0.04675 -0.57011 D8 2.65323 0.00139 0.00011 0.01907 0.01896 2.67219 D9 2.51065 0.00209 0.00213 0.07553 0.07788 2.58853 D10 -0.50244 0.00249 0.00111 0.04901 0.05008 -0.45236 D11 -2.99719 -0.00040 -0.00179 -0.02463 -0.02663 -3.02382 D12 0.13664 -0.00060 -0.00003 -0.02102 -0.02069 0.11595 D13 0.01186 -0.00012 -0.00085 0.00532 0.00400 0.01585 D14 -3.13750 -0.00032 0.00091 0.00892 0.00994 -3.12755 D15 2.99375 0.00315 -0.00226 0.05030 0.04863 3.04239 D16 -0.17168 0.00571 0.00108 0.08597 0.08637 -0.08531 D17 -0.02636 0.00363 -0.00331 0.02561 0.02258 -0.00378 D18 3.09139 0.00619 0.00002 0.06128 0.06031 -3.13148 D19 0.01909 -0.00196 0.00167 -0.01150 -0.00921 0.00987 D20 -3.12075 -0.00002 0.00206 -0.00828 -0.00509 -3.12584 D21 -3.11492 -0.00175 -0.00005 -0.01494 -0.01501 -3.12992 D22 0.02844 0.00019 0.00034 -0.01172 -0.01089 0.01755 D23 -0.03340 0.00012 0.00194 -0.01355 -0.01180 -0.04520 D24 -3.12299 0.00467 0.00398 0.02088 0.02767 -3.09532 D25 3.10648 -0.00177 0.00156 -0.01667 -0.01577 3.09071 D26 0.01689 0.00279 0.00360 0.01776 0.02370 0.04059 D27 0.01825 0.00304 -0.00573 0.03922 0.03319 0.05143 D28 -1.91092 0.00760 0.01344 0.07947 0.09236 -1.81856 D29 2.33996 0.00817 -0.00713 0.03603 0.02895 2.36891 D30 3.09354 0.00052 -0.00913 0.00694 -0.00068 3.09286 D31 1.16438 0.00508 0.01003 0.04718 0.05849 1.22287 D32 -0.86793 0.00565 -0.01053 0.00374 -0.00492 -0.87285 D33 3.07960 0.00060 -0.00479 0.00796 0.00322 3.08282 D34 -0.00098 0.00348 -0.00202 0.03988 0.03781 0.03683 D35 0.01134 -0.00487 0.00667 -0.04596 -0.03917 -0.02783 D36 -3.10938 -0.00690 0.00419 -0.07591 -0.07309 3.10071 D37 1.71557 0.00818 0.00136 0.06438 0.06715 1.78272 D38 -1.40515 0.00615 -0.00113 0.03443 0.03323 -1.37192 D39 -2.43429 0.00788 -0.00540 0.02742 0.02318 -2.41111 D40 0.72818 0.00585 -0.00788 -0.00253 -0.01074 0.71744 D41 -3.12238 -0.00026 0.00551 0.01451 0.02004 -3.10234 D42 -1.07680 0.00208 0.00225 0.02925 0.03124 -1.04557 D43 1.09965 -0.00226 0.00668 0.00076 0.00768 1.10733 Item Value Threshold Converged? Maximum Force 0.103139 0.000450 NO RMS Force 0.013904 0.000300 NO Maximum Displacement 0.562380 0.001800 NO RMS Displacement 0.145317 0.001200 NO Predicted change in Energy=-2.388579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066008 0.001298 -0.017139 2 6 0 -0.020606 0.043366 1.488994 3 6 0 1.275923 0.013411 2.301020 4 6 0 2.459943 -0.689488 1.888577 5 6 0 3.577044 -0.827654 2.677004 6 6 0 3.616102 -0.280498 3.974240 7 6 0 2.404710 0.548984 4.517849 8 6 0 1.257056 0.582759 3.510286 9 1 0 0.381237 1.112348 3.860136 10 1 0 2.869056 1.587418 4.410264 11 17 0 1.850676 0.280067 6.089306 12 8 0 4.746271 -0.428622 4.605662 13 6 0 5.153501 0.061833 5.914318 14 1 0 6.186511 -0.272035 5.998296 15 1 0 5.099465 1.154139 5.923552 16 1 0 4.539179 -0.376393 6.700253 17 1 0 4.455561 -1.353573 2.322586 18 1 0 2.482679 -1.142095 0.900340 19 8 0 -1.066436 0.118314 2.098406 20 1 0 -0.933400 0.132153 -0.434835 21 1 0 0.731500 0.786107 -0.397364 22 1 0 0.464371 -0.962165 -0.361289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509207 0.000000 3 C 2.614938 1.530121 0.000000 4 C 3.136856 2.617225 1.437386 0.000000 5 C 4.502548 3.887561 2.478692 1.374271 0.000000 6 C 5.349175 4.416671 2.891796 2.419497 1.408448 7 C 5.131822 3.913025 2.544666 2.906877 2.580350 8 C 3.768212 2.451324 1.336727 2.386523 2.840065 9 H 4.045622 2.631827 2.106886 3.384476 3.921300 10 H 5.474920 4.389540 3.076439 3.422073 3.055816 11 Cl 6.368000 4.971981 3.840906 4.354006 3.981356 12 O 6.592419 5.714850 4.189282 3.560604 2.290424 13 C 7.814629 6.808466 5.300365 4.901666 3.708989 14 H 8.586077 7.678645 6.153471 5.563395 4.260166 15 H 7.871247 6.863982 5.389199 5.162079 4.096991 16 H 8.079311 6.937223 5.491269 5.251045 4.161234 17 H 5.155402 4.762603 3.461099 2.147525 1.083511 18 H 2.826555 2.831654 2.180220 1.087190 2.110223 19 O 2.402426 1.212749 2.353445 3.623799 4.774048 20 H 1.091059 2.131242 3.518538 4.193818 5.563171 21 H 1.096985 2.162330 2.859148 3.223418 4.489218 22 H 1.097904 2.160981 2.949280 3.019694 4.351787 6 7 8 9 10 6 C 0.000000 7 C 1.565574 0.000000 8 C 2.554518 1.527557 0.000000 9 H 3.523832 2.201002 1.081628 0.000000 10 H 2.058472 1.142602 2.101867 2.591829 0.000000 11 Cl 2.811488 1.687823 2.663710 2.796631 2.359120 12 O 1.303042 2.538963 3.794386 4.688702 2.761619 13 C 2.498937 3.121425 4.607929 5.300731 3.131817 14 H 3.271678 4.143406 5.587521 6.339515 4.121276 15 H 2.838726 3.099019 4.573230 5.149865 2.729926 16 H 2.879655 3.189854 4.676344 5.250819 3.448176 17 H 2.141061 3.555966 3.923066 5.004493 3.940156 18 H 3.387603 3.994019 3.359924 4.273051 4.463081 19 O 5.060036 4.253002 2.758211 2.487478 4.794898 20 H 6.348873 5.987136 4.534878 4.597371 6.328621 21 H 5.345043 5.197612 3.948074 4.284322 5.322079 22 H 5.403229 5.463924 4.243139 4.704353 5.920354 11 12 13 14 15 11 Cl 0.000000 12 O 3.329851 0.000000 13 C 3.314649 1.455665 0.000000 14 H 4.371791 2.009537 1.088866 0.000000 15 H 3.368397 2.089668 1.093681 1.794778 0.000000 16 H 2.834121 2.105451 1.089553 1.793693 1.805468 17 H 4.862343 2.480420 3.923140 4.204374 4.435108 18 H 5.417318 4.400262 5.807125 6.361173 6.111703 19 O 4.946007 6.353978 7.297395 8.244195 7.329597 20 H 7.094883 7.614443 8.795853 9.604253 8.824340 21 H 6.601933 6.528723 7.740542 8.472383 7.692108 22 H 6.713803 6.579509 7.900617 8.582743 8.090862 16 17 18 19 20 16 H 0.000000 17 H 4.486183 0.000000 18 H 6.201167 2.441264 0.000000 19 O 7.269432 5.719192 3.952241 0.000000 20 H 9.006509 6.233109 3.882782 2.536770 0.000000 21 H 8.137935 5.083797 2.910090 3.147601 1.789120 22 H 8.173895 4.825555 2.386975 3.092071 1.776712 21 22 21 H 0.000000 22 H 1.768930 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.027651 0.785618 0.246998 2 6 0 -2.958245 -0.247476 -0.011445 3 6 0 -1.490528 0.176498 0.074137 4 6 0 -1.015953 1.485874 -0.281381 5 6 0 0.314647 1.825793 -0.332162 6 6 0 1.313024 0.876088 -0.040563 7 6 0 0.918873 -0.571608 0.406478 8 6 0 -0.596318 -0.765015 0.391594 9 1 0 -0.913837 -1.764745 0.655492 10 1 0 1.150328 -0.456965 1.519503 11 17 0 1.725836 -1.896352 -0.258812 12 8 0 2.534805 1.328152 -0.068929 13 6 0 3.785830 0.651773 0.241571 14 1 0 4.532919 1.434056 0.116992 15 1 0 3.760883 0.304142 1.278234 16 1 0 3.964522 -0.169172 -0.452147 17 1 0 0.630552 2.829355 -0.591128 18 1 0 -1.741818 2.257047 -0.527134 19 8 0 -3.196069 -1.408747 -0.267671 20 1 0 -5.002837 0.296315 0.245703 21 1 0 -3.867608 1.288918 1.208483 22 1 0 -4.024290 1.558523 -0.532746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5472046 0.4820085 0.3774835 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.2184046721 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.48D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.003851 0.001546 -0.018649 Ang= -2.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.302387378 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460145 -0.001636657 0.000016653 2 6 -0.000527652 0.001475240 -0.002705567 3 6 -0.000792044 -0.009612902 -0.012683439 4 6 -0.000880871 0.000291698 -0.003630557 5 6 -0.000458383 0.002087597 0.002117301 6 6 -0.004138956 0.003807173 0.019252496 7 6 0.033596496 0.017731448 -0.076415436 8 6 0.006396141 0.006752636 0.031611937 9 1 -0.004857470 -0.000275396 0.000251906 10 1 -0.009390980 -0.011716125 0.006843415 11 17 -0.010421125 -0.009151154 0.042094085 12 8 -0.007113077 -0.003442577 -0.008286958 13 6 -0.001935909 0.002232071 0.001388019 14 1 -0.000373391 0.000963149 0.000438356 15 1 -0.000904696 -0.000440425 0.000557643 16 1 -0.000815032 0.000070213 -0.000968814 17 1 0.000627436 -0.001044526 0.000442819 18 1 -0.000234143 0.000204828 -0.000088962 19 8 0.001711291 0.001731077 -0.000337942 20 1 0.000048141 -0.000009884 0.000221921 21 1 0.000114342 0.000017948 0.000181603 22 1 -0.000110260 -0.000035432 -0.000300478 ------------------------------------------------------------------- Cartesian Forces: Max 0.076415436 RMS 0.013185445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044071419 RMS 0.006341229 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.90D-02 DEPred=-2.39D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 8.4853D-01 1.2934D+00 Trust test= 1.22D+00 RLast= 4.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00636 0.00710 0.01004 0.01140 Eigenvalues --- 0.01186 0.01373 0.01882 0.01984 0.02054 Eigenvalues --- 0.02207 0.02243 0.02595 0.05508 0.07239 Eigenvalues --- 0.07408 0.07841 0.09745 0.10181 0.10904 Eigenvalues --- 0.15645 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16087 0.18749 Eigenvalues --- 0.22202 0.23650 0.24531 0.24703 0.24985 Eigenvalues --- 0.24995 0.25165 0.27355 0.30352 0.31936 Eigenvalues --- 0.33116 0.33349 0.33961 0.34074 0.34232 Eigenvalues --- 0.34365 0.34676 0.34979 0.35017 0.35064 Eigenvalues --- 0.35391 0.37280 0.39816 0.41009 0.43349 Eigenvalues --- 0.46870 0.47634 0.56066 0.76301 0.97430 RFO step: Lambda=-9.06443476D-03 EMin= 4.99605832D-03 Quartic linear search produced a step of 0.35436. Iteration 1 RMS(Cart)= 0.09266439 RMS(Int)= 0.00349072 Iteration 2 RMS(Cart)= 0.00540323 RMS(Int)= 0.00050561 Iteration 3 RMS(Cart)= 0.00001620 RMS(Int)= 0.00050554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85199 -0.00006 0.00140 -0.00074 0.00066 2.85265 R2 2.06180 -0.00013 -0.00003 -0.00046 -0.00050 2.06130 R3 2.07300 0.00002 0.00013 0.00003 0.00016 2.07316 R4 2.07474 0.00008 0.00015 0.00023 0.00038 2.07512 R5 2.89151 0.00016 0.00474 -0.00213 0.00261 2.89412 R6 2.29176 -0.00153 -0.00135 -0.00139 -0.00275 2.28902 R7 2.71627 0.00052 0.01181 0.00261 0.01423 2.73049 R8 2.52605 0.01873 -0.01667 0.06554 0.04873 2.57478 R9 2.59700 0.00247 -0.00123 0.00412 0.00282 2.59982 R10 2.05449 -0.00001 0.00112 -0.00072 0.00041 2.05490 R11 2.66158 -0.00071 0.00299 -0.00885 -0.00573 2.65585 R12 2.04754 0.00087 -0.00171 0.00408 0.00237 2.04991 R13 2.95851 -0.01949 0.00723 -0.03106 -0.02366 2.93485 R14 2.46239 -0.01291 -0.02121 -0.01460 -0.03581 2.42658 R15 2.88667 -0.01185 -0.00408 -0.03256 -0.03657 2.85010 R16 2.15920 -0.01511 -0.00713 -0.03893 -0.04606 2.11314 R17 3.18952 0.04407 0.05053 0.04075 0.09127 3.28080 R18 2.04398 0.00388 -0.00149 0.01287 0.01139 2.05537 R19 2.75081 0.00108 -0.00516 0.01089 0.00573 2.75654 R20 2.05766 -0.00061 -0.00045 -0.00178 -0.00222 2.05543 R21 2.06676 -0.00039 -0.00239 0.00055 -0.00184 2.06491 R22 2.05896 -0.00027 0.00678 -0.00866 -0.00187 2.05709 A1 1.90302 -0.00033 0.00134 -0.00401 -0.00267 1.90035 A2 1.93990 -0.00031 0.00028 -0.00246 -0.00218 1.93772 A3 1.93704 0.00054 -0.00021 0.00489 0.00468 1.94171 A4 1.91473 0.00022 -0.00018 0.00087 0.00068 1.91541 A5 1.89400 -0.00008 -0.00070 -0.00014 -0.00084 1.89316 A6 1.87449 -0.00002 -0.00058 0.00099 0.00041 1.87490 A7 2.07195 -0.00031 -0.00086 -0.00180 -0.00276 2.06919 A8 2.15639 0.00083 -0.00228 0.00490 0.00253 2.15892 A9 2.05471 -0.00053 0.00312 -0.00266 0.00036 2.05507 A10 2.15949 -0.00171 -0.00431 -0.00700 -0.01125 2.14824 A11 2.04856 0.00368 0.00913 0.00810 0.01732 2.06588 A12 2.07087 -0.00193 -0.00385 0.00116 -0.00352 2.06735 A13 2.15811 -0.00197 0.00291 -0.00161 0.00081 2.15892 A14 2.07331 0.00067 -0.00496 0.00125 -0.00347 2.06984 A15 2.05176 0.00130 0.00206 0.00036 0.00266 2.05442 A16 2.10818 -0.00028 -0.00805 0.00101 -0.00723 2.10095 A17 2.11790 0.00064 0.00630 0.00119 0.00756 2.12547 A18 2.05709 -0.00035 0.00174 -0.00222 -0.00038 2.05670 A19 2.09923 0.00136 0.00611 -0.00176 0.00429 2.10352 A20 2.01109 0.00571 0.04069 -0.00937 0.03111 2.04220 A21 2.16891 -0.00711 -0.04766 0.01323 -0.03445 2.13446 A22 1.94338 0.00919 -0.00810 0.03352 0.02419 1.96756 A23 1.70558 0.00409 0.05137 0.03593 0.08712 1.79270 A24 2.08617 -0.01093 -0.02495 -0.04268 -0.06678 2.01940 A25 1.79581 0.00018 -0.03853 0.04300 0.00300 1.79881 A26 1.95091 0.00061 0.02237 -0.02450 -0.00329 1.94762 A27 1.94536 -0.00158 -0.00413 -0.02630 -0.02836 1.91700 A28 2.18545 -0.00645 0.01078 -0.03284 -0.02247 2.16298 A29 2.10898 0.00106 -0.02753 0.01066 -0.01685 2.09213 A30 1.98868 0.00539 0.01680 0.02255 0.03937 2.02805 A31 2.26527 -0.01699 -0.03196 -0.03281 -0.06477 2.20049 A32 1.80435 0.00191 -0.00361 0.01730 0.01363 1.81797 A33 1.90739 0.00023 -0.00475 0.00413 -0.00078 1.90661 A34 1.93397 -0.00216 -0.01292 -0.00157 -0.01463 1.91933 A35 1.93099 0.00002 0.00697 -0.00439 0.00250 1.93349 A36 1.93473 0.00066 0.01087 -0.00423 0.00658 1.94131 A37 1.94739 -0.00051 0.00324 -0.00925 -0.00626 1.94113 D1 -3.04224 0.00018 0.00609 -0.01000 -0.00394 -3.04618 D2 0.08125 0.00006 -0.00567 0.01975 0.01410 0.09535 D3 -0.92936 0.00004 0.00692 -0.01313 -0.00623 -0.93559 D4 2.19413 -0.00008 -0.00484 0.01663 0.01181 2.20594 D5 1.15558 0.00017 0.00623 -0.01028 -0.00407 1.15151 D6 -2.00412 0.00004 -0.00553 0.01948 0.01397 -1.99015 D7 -0.57011 0.00191 0.01657 0.13357 0.15015 -0.41996 D8 2.67219 0.00160 0.00672 0.10688 0.11351 2.78570 D9 2.58853 0.00201 0.02760 0.10548 0.13317 2.72169 D10 -0.45236 0.00171 0.01775 0.07879 0.09653 -0.35583 D11 -3.02382 -0.00048 -0.00944 -0.03865 -0.04804 -3.07186 D12 0.11595 -0.00096 -0.00733 -0.03801 -0.04500 0.07096 D13 0.01585 0.00013 0.00142 -0.01127 -0.01025 0.00561 D14 -3.12755 -0.00035 0.00352 -0.01063 -0.00721 -3.13476 D15 3.04239 0.00293 0.01723 0.08917 0.10653 -3.13427 D16 -0.08531 0.00290 0.03060 0.05415 0.08494 -0.00037 D17 -0.00378 0.00264 0.00800 0.06440 0.07215 0.06838 D18 -3.13148 0.00262 0.02137 0.02938 0.05057 -3.08091 D19 0.00987 -0.00139 -0.00326 -0.02986 -0.03284 -0.02297 D20 -3.12584 -0.00111 -0.00180 -0.02536 -0.02656 3.13079 D21 -3.12992 -0.00091 -0.00532 -0.03049 -0.03585 3.11741 D22 0.01755 -0.00063 -0.00386 -0.02600 -0.02957 -0.01202 D23 -0.04520 -0.00030 -0.00418 0.01860 0.01477 -0.03043 D24 -3.09532 0.00051 0.00981 -0.00630 0.00463 -3.09068 D25 3.09071 -0.00057 -0.00559 0.01427 0.00875 3.09946 D26 0.04059 0.00025 0.00840 -0.01064 -0.00138 0.03921 D27 0.05143 0.00283 0.01176 0.02675 0.03928 0.09071 D28 -1.81856 -0.00163 0.03273 -0.04577 -0.01459 -1.83315 D29 2.36891 0.00264 0.01026 -0.01862 -0.00710 2.36181 D30 3.09286 0.00269 -0.00024 0.05268 0.05370 -3.13662 D31 1.22287 -0.00176 0.02073 -0.01984 -0.00017 1.22270 D32 -0.87285 0.00251 -0.00174 0.00731 0.00732 -0.86553 D33 3.08282 0.00092 0.00114 0.02903 0.03012 3.11293 D34 0.03683 0.00123 0.01340 0.00396 0.01741 0.05424 D35 -0.02783 -0.00401 -0.01388 -0.07000 -0.08399 -0.11182 D36 3.10071 -0.00401 -0.02590 -0.03715 -0.06351 3.03721 D37 1.78272 0.00371 0.02380 0.00117 0.02550 1.80822 D38 -1.37192 0.00371 0.01177 0.03402 0.04598 -1.32594 D39 -2.41111 0.00224 0.00822 -0.01660 -0.00778 -2.41889 D40 0.71744 0.00225 -0.00381 0.01625 0.01271 0.73014 D41 -3.10234 0.00051 0.00710 0.04015 0.04722 -3.05512 D42 -1.04557 0.00163 0.01107 0.04598 0.05693 -0.98864 D43 1.10733 -0.00029 0.00272 0.03610 0.03897 1.14630 Item Value Threshold Converged? Maximum Force 0.044071 0.000450 NO RMS Force 0.006341 0.000300 NO Maximum Displacement 0.366989 0.001800 NO RMS Displacement 0.093925 0.001200 NO Predicted change in Energy=-7.870795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086665 -0.030498 -0.001446 2 6 0 -0.007864 0.118963 1.497715 3 6 0 1.276958 0.021992 2.325559 4 6 0 2.456767 -0.677885 1.871682 5 6 0 3.589042 -0.840644 2.636007 6 6 0 3.659804 -0.290799 3.927460 7 6 0 2.478699 0.542174 4.495903 8 6 0 1.282184 0.558742 3.577881 9 1 0 0.387104 1.040924 3.964305 10 1 0 2.862536 1.590379 4.429819 11 17 0 2.023368 0.183618 6.132434 12 8 0 4.767413 -0.432186 4.561576 13 6 0 5.068006 0.085968 5.891597 14 1 0 6.117520 -0.157424 6.041091 15 1 0 4.916065 1.168031 5.899303 16 1 0 4.440006 -0.405346 6.632674 17 1 0 4.454457 -1.380841 2.267279 18 1 0 2.457511 -1.101590 0.870223 19 8 0 -1.046833 0.312516 2.089593 20 1 0 -0.894507 0.161030 -0.437855 21 1 0 0.821594 0.667647 -0.421005 22 1 0 0.399858 -1.045096 -0.281333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509555 0.000000 3 C 2.614288 1.531501 0.000000 4 C 3.089515 2.617102 1.444915 0.000000 5 C 4.458603 3.892851 2.487218 1.375765 0.000000 6 C 5.317084 4.418524 2.888232 2.413163 1.405414 7 C 5.126005 3.918065 2.534791 2.894056 2.569876 8 C 3.819431 2.486910 1.362513 2.412469 2.857797 9 H 4.118906 2.662720 2.124983 3.408354 3.944247 10 H 5.474378 4.359070 3.066236 3.442925 3.107321 11 Cl 6.435926 5.060701 3.882725 4.368527 3.965533 12 O 6.549192 5.700375 4.170051 3.554571 2.294169 13 C 7.717206 6.713549 5.205071 4.854045 3.693888 14 H 8.538125 7.631447 6.104786 5.572787 4.295880 15 H 7.718705 6.687271 5.227634 5.067275 4.055227 16 H 7.943780 6.813681 5.360852 5.164742 4.109377 17 H 5.103739 4.770110 3.473880 2.154394 1.084766 18 H 2.743712 2.821625 2.184981 1.087404 2.113397 19 O 2.403106 1.211296 2.353739 3.647409 4.808293 20 H 1.090795 2.129398 3.517250 4.155572 5.527584 21 H 1.097067 2.161143 2.857943 3.121003 4.390789 22 H 1.098105 2.164782 2.950231 3.000199 4.327073 6 7 8 9 10 6 C 0.000000 7 C 1.553056 0.000000 8 C 2.548923 1.508207 0.000000 9 H 3.533470 2.214976 1.087654 0.000000 10 H 2.104004 1.118227 2.070649 2.578055 0.000000 11 Cl 2.786558 1.736123 2.686226 2.848353 2.362642 12 O 1.284091 2.488353 3.754519 4.659817 2.781490 13 C 2.445979 2.976675 4.461977 5.151430 3.043705 14 H 3.244316 4.014730 5.473643 6.211823 4.030624 15 H 2.755819 2.881315 4.354919 4.926648 2.560223 16 H 2.817804 3.051280 4.498118 5.063389 3.365101 17 H 2.139128 3.545190 3.942459 5.028738 4.004865 18 H 3.383725 3.980951 3.386666 4.295380 4.481235 19 O 5.088632 4.274628 2.774878 2.470080 4.732099 20 H 6.324704 5.988803 4.585008 4.668591 6.312896 21 H 5.280455 5.190157 4.026797 4.422562 5.342974 22 H 5.376816 5.446374 4.271338 4.730442 5.933419 11 12 13 14 15 11 Cl 0.000000 12 O 3.221272 0.000000 13 C 3.055709 1.458697 0.000000 14 H 4.109347 2.021695 1.087689 0.000000 15 H 3.064493 2.091006 1.092706 1.794555 0.000000 16 H 2.537176 2.096990 1.088563 1.795964 1.799995 17 H 4.826713 2.502336 3.957733 4.301649 4.461102 18 H 5.434253 4.405659 5.782661 6.405075 6.040473 19 O 5.078120 6.361661 7.204013 8.195311 7.127548 20 H 7.189102 7.576513 8.695927 9.552312 8.656579 21 H 6.680277 6.450211 7.630157 8.395609 7.547276 22 H 6.729185 6.550187 7.821506 8.570452 7.968332 16 17 18 19 20 16 H 0.000000 17 H 4.473084 0.000000 18 H 6.133587 2.453068 0.000000 19 O 7.159631 5.758752 3.970766 0.000000 20 H 8.875257 6.189227 3.813306 2.536561 0.000000 21 H 7.999913 4.961942 2.733805 3.149641 1.789398 22 H 8.033403 4.800825 2.358645 3.091491 1.776125 21 22 21 H 0.000000 22 H 1.769422 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.033685 0.753922 0.166271 2 6 0 -2.967519 -0.304451 0.018310 3 6 0 -1.498311 0.126433 0.053852 4 6 0 -1.059740 1.462044 -0.280177 5 6 0 0.261726 1.841575 -0.329303 6 6 0 1.277517 0.920937 -0.019812 7 6 0 0.923526 -0.525583 0.420930 8 6 0 -0.555012 -0.813056 0.343661 9 1 0 -0.855721 -1.839195 0.542663 10 1 0 1.119331 -0.502351 1.521635 11 17 0 1.859207 -1.787938 -0.317366 12 8 0 2.484535 1.358984 -0.030245 13 6 0 3.680734 0.588724 0.291630 14 1 0 4.485151 1.320073 0.258324 15 1 0 3.579549 0.169161 1.295490 16 1 0 3.829187 -0.194530 -0.449615 17 1 0 0.556635 2.851476 -0.593585 18 1 0 -1.810878 2.215331 -0.505566 19 8 0 -3.206204 -1.482966 -0.127879 20 1 0 -5.008949 0.267944 0.216459 21 1 0 -3.870969 1.352699 1.071006 22 1 0 -4.031925 1.442936 -0.688768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5964780 0.4811485 0.3795813 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.9932183565 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.004206 0.001071 -0.009499 Ang= -1.20 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.309833884 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468619 -0.000401804 0.000142726 2 6 0.001881641 -0.002281152 0.001172617 3 6 0.004122240 -0.000237840 0.005319958 4 6 -0.003146204 0.004261769 -0.001009366 5 6 0.000193108 0.000712005 -0.000014822 6 6 -0.016896030 0.009510477 0.009539821 7 6 0.014286980 0.003892088 -0.045016403 8 6 -0.001593892 -0.004250954 0.000485901 9 1 0.000017105 -0.000058455 -0.000856498 10 1 -0.000858088 -0.004744623 0.004860082 11 17 -0.011393786 -0.004936635 0.020924361 12 8 0.008281069 -0.004507725 0.002758398 13 6 0.003538706 0.000970954 0.001894749 14 1 0.000425830 0.000467893 -0.000786886 15 1 -0.000182390 -0.000082457 0.000629253 16 1 0.002890979 -0.000179909 -0.000929840 17 1 -0.000244104 -0.000587801 -0.000010000 18 1 -0.000449734 -0.000439907 0.000668681 19 8 -0.000881734 0.002543547 0.000158498 20 1 0.000009471 0.000245547 0.000044989 21 1 -0.000166290 0.000090727 -0.000299400 22 1 -0.000303495 0.000014254 0.000323182 ------------------------------------------------------------------- Cartesian Forces: Max 0.045016403 RMS 0.007377092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023731508 RMS 0.004589603 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.45D-03 DEPred=-7.87D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 1.4270D+00 1.2182D+00 Trust test= 9.46D-01 RLast= 4.06D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00640 0.00710 0.01011 0.01099 Eigenvalues --- 0.01204 0.01371 0.01874 0.01978 0.02061 Eigenvalues --- 0.02210 0.02281 0.02620 0.05172 0.07228 Eigenvalues --- 0.07373 0.07417 0.10119 0.10318 0.10844 Eigenvalues --- 0.15444 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.16109 0.18790 Eigenvalues --- 0.22237 0.23322 0.23889 0.24832 0.24992 Eigenvalues --- 0.25004 0.25119 0.30337 0.31128 0.31938 Eigenvalues --- 0.33254 0.33432 0.33961 0.34074 0.34230 Eigenvalues --- 0.34675 0.34682 0.34942 0.34987 0.35155 Eigenvalues --- 0.35400 0.39435 0.40950 0.42445 0.44703 Eigenvalues --- 0.47082 0.47931 0.55457 0.75464 0.97512 RFO step: Lambda=-7.33831508D-03 EMin= 4.84098624D-03 Quartic linear search produced a step of 0.03269. Iteration 1 RMS(Cart)= 0.09351781 RMS(Int)= 0.00482889 Iteration 2 RMS(Cart)= 0.00570646 RMS(Int)= 0.00039900 Iteration 3 RMS(Cart)= 0.00001581 RMS(Int)= 0.00039888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85265 -0.00021 0.00002 0.00001 0.00004 2.85268 R2 2.06130 0.00002 -0.00002 -0.00014 -0.00015 2.06115 R3 2.07316 0.00006 0.00001 0.00026 0.00026 2.07342 R4 2.07512 -0.00018 0.00001 -0.00033 -0.00031 2.07481 R5 2.89412 -0.00166 0.00009 -0.00258 -0.00249 2.89163 R6 2.28902 0.00124 -0.00009 -0.00025 -0.00034 2.28868 R7 2.73049 -0.00578 0.00047 -0.00278 -0.00251 2.72798 R8 2.57478 -0.00920 0.00159 -0.00879 -0.00723 2.56755 R9 2.59982 0.00050 0.00009 0.00291 0.00284 2.60266 R10 2.05490 -0.00044 0.00001 -0.00064 -0.00062 2.05427 R11 2.65585 0.00167 -0.00019 0.00414 0.00399 2.65984 R12 2.04991 0.00010 0.00008 0.00055 0.00063 2.05054 R13 2.93485 -0.00845 -0.00077 -0.02493 -0.02549 2.90936 R14 2.42658 0.01503 -0.00117 0.00447 0.00330 2.42988 R15 2.85010 -0.00442 -0.00120 -0.02896 -0.03003 2.82006 R16 2.11314 -0.00503 -0.00151 -0.03494 -0.03645 2.07669 R17 3.28080 0.02373 0.00298 0.06503 0.06801 3.34881 R18 2.05537 -0.00034 0.00037 0.00347 0.00384 2.05921 R19 2.75654 0.00252 0.00019 0.00570 0.00589 2.76243 R20 2.05543 0.00020 -0.00007 -0.00043 -0.00050 2.05493 R21 2.06491 -0.00005 -0.00006 -0.00177 -0.00183 2.06309 R22 2.05709 -0.00222 -0.00006 -0.00387 -0.00393 2.05315 A1 1.90035 -0.00021 -0.00009 -0.00225 -0.00233 1.89801 A2 1.93772 0.00054 -0.00007 0.00273 0.00266 1.94038 A3 1.94171 -0.00044 0.00015 -0.00079 -0.00063 1.94108 A4 1.91541 -0.00025 0.00002 -0.00157 -0.00155 1.91386 A5 1.89316 0.00016 -0.00003 -0.00030 -0.00033 1.89283 A6 1.87490 0.00018 0.00001 0.00214 0.00215 1.87705 A7 2.06919 0.00012 -0.00009 -0.00056 -0.00122 2.06797 A8 2.15892 -0.00036 0.00008 -0.00095 -0.00144 2.15747 A9 2.05507 0.00025 0.00001 0.00151 0.00094 2.05602 A10 2.14824 0.00159 -0.00037 0.00008 -0.00032 2.14791 A11 2.06588 -0.00177 0.00057 0.00350 0.00401 2.06989 A12 2.06735 0.00020 -0.00012 -0.00222 -0.00256 2.06479 A13 2.15892 -0.00059 0.00003 -0.00194 -0.00216 2.15676 A14 2.06984 0.00012 -0.00011 -0.00255 -0.00256 2.06728 A15 2.05442 0.00047 0.00009 0.00450 0.00470 2.05912 A16 2.10095 0.00203 -0.00024 0.00645 0.00621 2.10717 A17 2.12547 -0.00125 0.00025 -0.00219 -0.00194 2.12353 A18 2.05670 -0.00078 -0.00001 -0.00426 -0.00427 2.05243 A19 2.10352 -0.00714 0.00014 -0.02535 -0.02509 2.07843 A20 2.04220 -0.01108 0.00102 -0.01506 -0.01447 2.02773 A21 2.13446 0.01815 -0.00113 0.03694 0.03515 2.16961 A22 1.96756 0.00610 0.00079 0.03089 0.03120 1.99877 A23 1.79270 -0.00064 0.00285 0.05563 0.05732 1.85002 A24 2.01940 0.00295 -0.00218 -0.02672 -0.02901 1.99039 A25 1.79881 0.00106 0.00010 0.01855 0.01615 1.81496 A26 1.94762 -0.00882 -0.00011 -0.04071 -0.04083 1.90679 A27 1.91700 -0.00027 -0.00093 -0.02604 -0.02640 1.89060 A28 2.16298 -0.00066 -0.00073 -0.01082 -0.01140 2.15158 A29 2.09213 -0.00043 -0.00055 -0.01387 -0.01450 2.07763 A30 2.02805 0.00109 0.00129 0.02467 0.02587 2.05393 A31 2.20049 0.01866 -0.00212 0.03114 0.02902 2.22952 A32 1.81797 -0.00155 0.00045 -0.00662 -0.00619 1.81178 A33 1.90661 0.00120 -0.00003 0.00622 0.00620 1.91280 A34 1.91933 0.00089 -0.00048 -0.00624 -0.00673 1.91261 A35 1.93349 -0.00034 0.00008 0.00096 0.00104 1.93453 A36 1.94131 -0.00063 0.00022 0.00106 0.00125 1.94256 A37 1.94113 0.00037 -0.00020 0.00398 0.00378 1.94491 D1 -3.04618 0.00049 -0.00013 0.03965 0.03950 -3.00668 D2 0.09535 -0.00035 0.00046 -0.02544 -0.02496 0.07039 D3 -0.93559 0.00038 -0.00020 0.03795 0.03773 -0.89786 D4 2.20594 -0.00046 0.00039 -0.02714 -0.02673 2.17920 D5 1.15151 0.00068 -0.00013 0.04195 0.04179 1.19330 D6 -1.99015 -0.00016 0.00046 -0.02315 -0.02267 -2.01282 D7 -0.41996 0.00135 0.00491 0.12124 0.12618 -0.29379 D8 2.78570 0.00085 0.00371 0.09600 0.09963 2.88534 D9 2.72169 0.00215 0.00435 0.18243 0.18686 2.90855 D10 -0.35583 0.00164 0.00316 0.15719 0.16032 -0.19551 D11 -3.07186 -0.00017 -0.00157 -0.02701 -0.02860 -3.10046 D12 0.07096 -0.00066 -0.00147 -0.03514 -0.03669 0.03426 D13 0.00561 0.00027 -0.00033 -0.00155 -0.00190 0.00371 D14 -3.13476 -0.00023 -0.00024 -0.00968 -0.01000 3.13843 D15 -3.13427 0.00031 0.00348 0.04860 0.05201 -3.08226 D16 -0.00037 -0.00014 0.00278 0.04591 0.04854 0.04817 D17 0.06838 -0.00022 0.00236 0.02447 0.02668 0.09506 D18 -3.08091 -0.00067 0.00165 0.02179 0.02321 -3.05770 D19 -0.02297 0.00012 -0.00107 -0.00975 -0.01093 -0.03389 D20 3.13079 -0.00056 -0.00087 -0.01004 -0.01119 3.11960 D21 3.11741 0.00061 -0.00117 -0.00170 -0.00287 3.11454 D22 -0.01202 -0.00007 -0.00097 -0.00199 -0.00313 -0.01515 D23 -0.03043 -0.00053 0.00048 -0.00118 -0.00052 -0.03096 D24 -3.09068 -0.00036 0.00015 0.04386 0.04303 -3.04766 D25 3.09946 0.00012 0.00029 -0.00089 -0.00026 3.09920 D26 0.03921 0.00029 -0.00005 0.04415 0.04329 0.08250 D27 0.09071 0.00080 0.00128 0.02247 0.02421 0.11493 D28 -1.83315 -0.00249 -0.00048 -0.04059 -0.04212 -1.87527 D29 2.36181 -0.00329 -0.00023 -0.03223 -0.03220 2.32960 D30 -3.13662 -0.00085 0.00176 -0.02768 -0.02579 3.12077 D31 1.22270 -0.00414 -0.00001 -0.09075 -0.09212 1.13057 D32 -0.86553 -0.00495 0.00024 -0.08238 -0.08221 -0.94774 D33 3.11293 -0.00206 0.00098 -0.04702 -0.04634 3.06659 D34 0.05424 -0.00058 0.00057 0.00206 0.00293 0.05717 D35 -0.11182 -0.00076 -0.00275 -0.03542 -0.03877 -0.15059 D36 3.03721 -0.00032 -0.00208 -0.03268 -0.03518 3.00202 D37 1.80822 0.00150 0.00083 0.05103 0.05188 1.86009 D38 -1.32594 0.00193 0.00150 0.05378 0.05546 -1.27047 D39 -2.41889 -0.00237 -0.00025 0.01186 0.01129 -2.40759 D40 0.73014 -0.00193 0.00042 0.01460 0.01488 0.74502 D41 -3.05512 0.00192 0.00154 0.10564 0.10721 -2.94791 D42 -0.98864 0.00127 0.00186 0.10618 0.10804 -0.88060 D43 1.14630 0.00308 0.00127 0.11117 0.11242 1.25872 Item Value Threshold Converged? Maximum Force 0.023732 0.000450 NO RMS Force 0.004590 0.000300 NO Maximum Displacement 0.443874 0.001800 NO RMS Displacement 0.093747 0.001200 NO Predicted change in Energy=-4.417782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106194 -0.067910 -0.009930 2 6 0 -0.000465 0.177897 1.475673 3 6 0 1.259546 0.032898 2.331714 4 6 0 2.445124 -0.654554 1.878114 5 6 0 3.567473 -0.831863 2.656422 6 6 0 3.630969 -0.301234 3.958545 7 6 0 2.441979 0.519008 4.491245 8 6 0 1.250049 0.536779 3.593477 9 1 0 0.334846 0.987867 3.976024 10 1 0 2.778429 1.565059 4.506866 11 17 0 1.933217 0.072900 6.129090 12 8 0 4.756718 -0.425193 4.567394 13 6 0 5.127724 0.103540 5.878765 14 1 0 6.203543 -0.048063 5.924825 15 1 0 4.882803 1.166325 5.927700 16 1 0 4.616401 -0.457938 6.655768 17 1 0 4.434889 -1.371581 2.290730 18 1 0 2.454119 -1.061239 0.870019 19 8 0 -1.015735 0.547404 2.022932 20 1 0 -0.837973 0.210113 -0.479938 21 1 0 0.923885 0.516096 -0.450591 22 1 0 0.302617 -1.126636 -0.224380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509574 0.000000 3 C 2.612217 1.530182 0.000000 4 C 3.062590 2.614544 1.443586 0.000000 5 C 4.435483 3.891525 2.485915 1.377268 0.000000 6 C 5.312934 4.425103 2.895146 2.420590 1.407524 7 C 5.104991 3.895582 2.509587 2.864561 2.541292 8 C 3.828654 2.485493 1.358687 2.406231 2.849860 9 H 4.129743 2.649574 2.114424 3.398830 3.937339 10 H 5.496260 4.339885 3.063627 3.456603 3.129212 11 Cl 6.406669 5.040282 3.856877 4.343045 3.943198 12 O 6.535054 5.705546 4.175923 3.553632 2.287247 13 C 7.740923 6.759517 5.248749 4.876090 3.700386 14 H 8.508782 7.637783 6.112292 5.556025 4.271495 15 H 7.719765 6.681605 5.229127 5.065276 4.052667 16 H 8.057643 6.968007 5.496075 5.251578 4.151486 17 H 5.072494 4.768393 3.472326 2.154889 1.085098 18 H 2.696992 2.815539 2.181901 1.087074 2.117405 19 O 2.402054 1.211116 2.353076 3.666500 4.827990 20 H 1.090713 2.127644 3.512317 4.133616 5.507306 21 H 1.097208 2.163168 2.843830 3.017857 4.296403 22 H 1.097940 2.164219 2.965443 3.038698 4.364081 6 7 8 9 10 6 C 0.000000 7 C 1.539566 0.000000 8 C 2.550356 1.492313 0.000000 9 H 3.539281 2.219299 1.089688 0.000000 10 H 2.123800 1.098938 2.056109 2.566328 0.000000 11 Cl 2.780935 1.772114 2.666690 2.833310 2.360621 12 O 1.285837 2.501067 3.764390 4.679681 2.806848 13 C 2.468069 3.051402 4.521792 5.232030 3.088257 14 H 3.247844 4.065229 5.505844 6.269974 4.042793 15 H 2.756517 2.905176 4.363694 4.952252 2.570243 16 H 2.875873 3.219891 4.658263 5.253864 3.476843 17 H 2.138583 3.519699 3.934741 5.021709 4.034721 18 H 3.391397 3.951026 3.379448 4.282221 4.497696 19 O 5.104767 4.248430 2.756901 2.415087 4.647712 20 H 6.319260 5.963737 4.589036 4.672901 6.307333 21 H 5.238016 5.169754 4.057252 4.490485 5.395928 22 H 5.408889 5.433428 4.270903 4.702718 5.979930 11 12 13 14 15 11 Cl 0.000000 12 O 3.264835 0.000000 13 C 3.204446 1.461813 0.000000 14 H 4.276919 2.019442 1.087424 0.000000 15 H 3.152173 2.097441 1.091739 1.794185 0.000000 16 H 2.785436 2.093338 1.086481 1.794796 1.799802 17 H 4.803946 2.486448 3.940811 4.252821 4.457481 18 H 5.405131 4.401943 5.795896 6.374619 6.036612 19 O 5.077599 6.382903 7.266812 8.227838 7.100917 20 H 7.167815 7.561729 8.719748 9.522110 8.642883 21 H 6.671385 6.384107 7.609416 8.296927 7.535146 22 H 6.668158 6.579677 7.876762 8.590517 8.005240 16 17 18 19 20 16 H 0.000000 17 H 4.463322 0.000000 18 H 6.205991 2.457271 0.000000 19 O 7.361715 5.784767 3.994600 0.000000 20 H 9.006375 6.162908 3.778438 2.531743 0.000000 21 H 8.067451 4.837904 2.563906 3.143473 1.788471 22 H 8.148149 4.843703 2.414736 3.096914 1.775712 21 22 21 H 0.000000 22 H 1.770795 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011758 0.812345 0.066083 2 6 0 -2.968438 -0.278323 0.038879 3 6 0 -1.492064 0.123890 0.036876 4 6 0 -1.038676 1.454510 -0.291497 5 6 0 0.289400 1.815777 -0.342170 6 6 0 1.299806 0.887485 -0.028357 7 6 0 0.900708 -0.532054 0.414242 8 6 0 -0.559424 -0.824049 0.315491 9 1 0 -0.883186 -1.850270 0.487156 10 1 0 1.109584 -0.583252 1.491931 11 17 0 1.810309 -1.821972 -0.391441 12 8 0 2.501241 1.344756 0.000466 13 6 0 3.720782 0.632826 0.378319 14 1 0 4.466095 1.420366 0.460660 15 1 0 3.572234 0.136628 1.339368 16 1 0 3.982895 -0.078855 -0.399658 17 1 0 0.596486 2.820844 -0.612310 18 1 0 -1.782796 2.214002 -0.517741 19 8 0 -3.232025 -1.459566 0.083478 20 1 0 -4.992793 0.355695 0.202815 21 1 0 -3.819654 1.524419 0.878432 22 1 0 -4.019861 1.377984 -0.874905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5725901 0.4805992 0.3789888 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.4287018764 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.58D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002550 -0.000222 0.004422 Ang= 0.59 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.313828456 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801576 -0.002462451 0.000457957 2 6 0.003651841 0.004315453 0.000491298 3 6 0.003522483 -0.003172357 0.001108166 4 6 -0.002332092 0.002750068 0.000735323 5 6 0.000143743 -0.002151259 0.000080098 6 6 -0.011979132 0.011967067 -0.001430966 7 6 0.006216805 -0.005507143 -0.016268273 8 6 -0.005560682 -0.003229286 -0.005248765 9 1 0.002428401 0.001021144 -0.000138413 10 1 0.004607083 0.003373535 0.003467381 11 17 -0.001938505 -0.003778935 0.011994278 12 8 0.006093615 -0.003881120 0.004249282 13 6 -0.000602859 0.001981325 -0.001558918 14 1 0.000311692 0.000135251 -0.000025483 15 1 -0.000582448 0.000230171 0.000585604 16 1 -0.000596583 -0.000987063 0.000841244 17 1 -0.000326221 -0.000067206 -0.000408654 18 1 0.000295451 -0.000470801 0.000491860 19 8 -0.002328195 -0.000410802 0.000597911 20 1 0.000030141 0.000260166 -0.000074113 21 1 -0.000275197 0.000202111 0.000021716 22 1 0.000022234 -0.000117866 0.000031466 ------------------------------------------------------------------- Cartesian Forces: Max 0.016268273 RMS 0.004031383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012592582 RMS 0.002215917 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.99D-03 DEPred=-4.42D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 2.0488D+00 1.3123D+00 Trust test= 9.04D-01 RLast= 4.37D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00704 0.00717 0.01006 0.01101 Eigenvalues --- 0.01214 0.01418 0.01865 0.01940 0.02049 Eigenvalues --- 0.02208 0.02449 0.02672 0.04916 0.07201 Eigenvalues --- 0.07280 0.07437 0.10318 0.10824 0.10880 Eigenvalues --- 0.15493 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.16115 0.18658 Eigenvalues --- 0.22086 0.22926 0.23894 0.24880 0.24955 Eigenvalues --- 0.25007 0.25126 0.30239 0.30541 0.31937 Eigenvalues --- 0.33220 0.33923 0.33967 0.34074 0.34234 Eigenvalues --- 0.34675 0.34818 0.34985 0.35025 0.35393 Eigenvalues --- 0.36245 0.39464 0.40856 0.41005 0.43829 Eigenvalues --- 0.47666 0.51828 0.56813 0.68005 0.97425 RFO step: Lambda=-3.45683705D-03 EMin= 4.72458384D-03 Quartic linear search produced a step of 0.15026. Iteration 1 RMS(Cart)= 0.10901596 RMS(Int)= 0.00701280 Iteration 2 RMS(Cart)= 0.01443781 RMS(Int)= 0.00057021 Iteration 3 RMS(Cart)= 0.00017964 RMS(Int)= 0.00056262 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85268 -0.00017 0.00001 -0.00039 -0.00038 2.85230 R2 2.06115 0.00007 -0.00002 0.00016 0.00013 2.06128 R3 2.07342 -0.00011 0.00004 -0.00023 -0.00019 2.07323 R4 2.07481 0.00011 -0.00005 0.00026 0.00021 2.07502 R5 2.89163 -0.00093 -0.00037 -0.00381 -0.00419 2.88744 R6 2.28868 0.00210 -0.00005 0.00205 0.00199 2.29067 R7 2.72798 -0.00298 -0.00038 -0.00495 -0.00543 2.72255 R8 2.56755 -0.00348 -0.00109 -0.01602 -0.01713 2.55042 R9 2.60266 -0.00025 0.00043 0.00010 0.00044 2.60310 R10 2.05427 -0.00028 -0.00009 -0.00099 -0.00109 2.05319 R11 2.65984 0.00072 0.00060 0.00278 0.00340 2.66323 R12 2.05054 -0.00009 0.00009 -0.00015 -0.00006 2.05048 R13 2.90936 -0.01063 -0.00383 -0.03043 -0.03417 2.87519 R14 2.42988 0.00623 0.00050 0.01058 0.01107 2.44095 R15 2.82006 0.00224 -0.00451 -0.00457 -0.00901 2.81106 R16 2.07669 0.00467 -0.00548 0.00031 -0.00517 2.07152 R17 3.34881 0.01259 0.01022 0.04468 0.05490 3.40371 R18 2.05921 -0.00167 0.00058 -0.00423 -0.00365 2.05556 R19 2.76243 -0.00003 0.00088 0.00238 0.00326 2.76569 R20 2.05493 0.00029 -0.00008 0.00066 0.00058 2.05552 R21 2.06309 0.00038 -0.00027 0.00035 0.00008 2.06316 R22 2.05315 0.00139 -0.00059 0.00301 0.00242 2.05557 A1 1.89801 -0.00003 -0.00035 -0.00143 -0.00178 1.89623 A2 1.94038 -0.00009 0.00040 0.00008 0.00048 1.94086 A3 1.94108 0.00003 -0.00010 0.00075 0.00065 1.94173 A4 1.91386 -0.00019 -0.00023 -0.00333 -0.00357 1.91030 A5 1.89283 0.00012 -0.00005 0.00129 0.00124 1.89407 A6 1.87705 0.00016 0.00032 0.00262 0.00294 1.87999 A7 2.06797 0.00063 -0.00018 0.00491 0.00168 2.06965 A8 2.15747 -0.00091 -0.00022 -0.00183 -0.00508 2.15240 A9 2.05602 0.00037 0.00014 0.00527 0.00234 2.05836 A10 2.14791 0.00213 -0.00005 0.00741 0.00736 2.15528 A11 2.06989 -0.00247 0.00060 -0.00957 -0.00895 2.06094 A12 2.06479 0.00033 -0.00038 0.00201 0.00156 2.06635 A13 2.15676 -0.00050 -0.00032 -0.00053 -0.00099 2.15577 A14 2.06728 0.00077 -0.00038 0.00206 0.00169 2.06898 A15 2.05912 -0.00027 0.00071 -0.00162 -0.00090 2.05822 A16 2.10717 -0.00112 0.00093 -0.00383 -0.00290 2.10427 A17 2.12353 0.00003 -0.00029 -0.00097 -0.00131 2.12222 A18 2.05243 0.00109 -0.00064 0.00494 0.00426 2.05669 A19 2.07843 0.00155 -0.00377 -0.00179 -0.00556 2.07286 A20 2.02773 0.00206 -0.00217 0.00788 0.00542 2.03315 A21 2.16961 -0.00347 0.00528 -0.00156 0.00340 2.17301 A22 1.99877 0.00018 0.00469 0.01181 0.01620 2.01497 A23 1.85002 -0.00242 0.00861 0.00417 0.01147 1.86149 A24 1.99039 -0.00208 -0.00436 -0.02588 -0.03021 1.96018 A25 1.81496 0.00357 0.00243 0.03926 0.04066 1.85563 A26 1.90679 0.00186 -0.00614 -0.00279 -0.00891 1.89788 A27 1.89060 -0.00081 -0.00397 -0.02226 -0.02606 1.86454 A28 2.15158 -0.00038 -0.00171 -0.00396 -0.00557 2.14602 A29 2.07763 0.00143 -0.00218 0.00012 -0.00214 2.07549 A30 2.05393 -0.00105 0.00389 0.00374 0.00754 2.06146 A31 2.22952 -0.00513 0.00436 -0.01091 -0.00654 2.22297 A32 1.81178 0.00014 -0.00093 -0.00135 -0.00230 1.80949 A33 1.91280 0.00063 0.00093 0.00638 0.00731 1.92011 A34 1.91261 -0.00062 -0.00101 -0.00767 -0.00868 1.90392 A35 1.93453 0.00013 0.00016 0.00280 0.00295 1.93748 A36 1.94256 0.00002 0.00019 0.00070 0.00086 1.94343 A37 1.94491 -0.00028 0.00057 -0.00089 -0.00032 1.94459 D1 -3.00668 -0.00066 0.00594 -0.07612 -0.07002 -3.07670 D2 0.07039 0.00092 -0.00375 0.08021 0.07630 0.14669 D3 -0.89786 -0.00097 0.00567 -0.08114 -0.07530 -0.97317 D4 2.17920 0.00062 -0.00402 0.07520 0.07101 2.25022 D5 1.19330 -0.00081 0.00628 -0.07727 -0.07082 1.12248 D6 -2.01282 0.00078 -0.00341 0.07907 0.07550 -1.93732 D7 -0.29379 0.00147 0.01896 0.21053 0.22961 -0.06418 D8 2.88534 0.00167 0.01497 0.21539 0.23054 3.11588 D9 2.90855 0.00002 0.02808 0.06362 0.09152 3.00007 D10 -0.19551 0.00022 0.02409 0.06848 0.09245 -0.10306 D11 -3.10046 0.00012 -0.00430 0.00187 -0.00224 -3.10270 D12 0.03426 -0.00014 -0.00551 -0.01259 -0.01806 0.01620 D13 0.00371 -0.00013 -0.00029 -0.00322 -0.00339 0.00032 D14 3.13843 -0.00040 -0.00150 -0.01767 -0.01921 3.11922 D15 -3.08226 -0.00044 0.00782 -0.02087 -0.01290 -3.09516 D16 0.04817 -0.00053 0.00729 -0.03206 -0.02461 0.02356 D17 0.09506 -0.00030 0.00401 -0.01638 -0.01216 0.08290 D18 -3.05770 -0.00038 0.00349 -0.02756 -0.02387 -3.08157 D19 -0.03389 0.00002 -0.00164 0.00412 0.00236 -0.03153 D20 3.11960 -0.00023 -0.00168 -0.01045 -0.01228 3.10733 D21 3.11454 0.00028 -0.00043 0.01849 0.01809 3.13263 D22 -0.01515 0.00003 -0.00047 0.00393 0.00344 -0.01170 D23 -0.03096 0.00017 -0.00008 0.01266 0.01247 -0.01849 D24 -3.04766 -0.00079 0.00647 -0.02523 -0.01897 -3.06663 D25 3.09920 0.00040 -0.00004 0.02661 0.02654 3.12574 D26 0.08250 -0.00056 0.00650 -0.01128 -0.00490 0.07760 D27 0.11493 -0.00046 0.00364 -0.02784 -0.02401 0.09092 D28 -1.87527 -0.00337 -0.00633 -0.08426 -0.09072 -1.96598 D29 2.32960 0.00045 -0.00484 -0.04460 -0.04932 2.28028 D30 3.12077 0.00104 -0.00388 0.01406 0.01022 3.13099 D31 1.13057 -0.00186 -0.01384 -0.04236 -0.05649 1.07408 D32 -0.94774 0.00196 -0.01235 -0.00270 -0.01509 -0.96283 D33 3.06659 0.00106 -0.00696 0.02347 0.01651 3.08310 D34 0.05717 -0.00039 0.00044 -0.01667 -0.01624 0.04094 D35 -0.15059 0.00047 -0.00583 0.03018 0.02413 -0.12647 D36 3.00202 0.00054 -0.00529 0.04124 0.03580 3.03783 D37 1.86009 -0.00014 0.00780 0.06538 0.07362 1.93371 D38 -1.27047 -0.00007 0.00833 0.07644 0.08529 -1.18518 D39 -2.40759 0.00156 0.00170 0.05844 0.06006 -2.34753 D40 0.74502 0.00163 0.00224 0.06950 0.07174 0.81676 D41 -2.94791 0.00046 0.01611 0.08462 0.10075 -2.84716 D42 -0.88060 0.00098 0.01623 0.09016 0.10641 -0.77419 D43 1.25872 0.00065 0.01689 0.08821 0.10508 1.36379 Item Value Threshold Converged? Maximum Force 0.012593 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.456194 0.001800 NO RMS Displacement 0.119372 0.001200 NO Predicted change in Energy=-2.076587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062223 -0.178039 0.019308 2 6 0 0.041246 0.305336 1.449032 3 6 0 1.297516 0.125510 2.299991 4 6 0 2.481754 -0.551249 1.836058 5 6 0 3.598195 -0.752538 2.617441 6 6 0 3.648689 -0.257908 3.936144 7 6 0 2.457578 0.522913 4.471390 8 6 0 1.277953 0.588590 3.567529 9 1 0 0.368248 1.050468 3.944780 10 1 0 2.796351 1.556028 4.611270 11 17 0 1.918719 -0.072047 6.083794 12 8 0 4.763836 -0.416076 4.568528 13 6 0 5.099309 0.061407 5.910697 14 1 0 6.184849 -0.000278 5.941742 15 1 0 4.762093 1.092250 6.035713 16 1 0 4.644003 -0.597477 6.646761 17 1 0 4.461880 -1.294259 2.246015 18 1 0 2.492221 -0.943631 0.822940 19 8 0 -0.948133 0.755903 1.985202 20 1 0 -0.884261 0.088479 -0.452864 21 1 0 0.890040 0.274688 -0.540513 22 1 0 0.182040 -1.268398 -0.030496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509371 0.000000 3 C 2.611437 1.527967 0.000000 4 C 3.048606 2.615264 1.440714 0.000000 5 C 4.425318 3.890522 2.482915 1.377504 0.000000 6 C 5.311377 4.417762 2.889987 2.420361 1.409322 7 C 5.103929 3.875648 2.493722 2.845941 2.522877 8 C 3.828262 2.469354 1.349622 2.397157 2.843382 9 H 4.124587 2.625055 2.103430 3.388084 3.930040 10 H 5.618591 4.376596 3.104014 3.498770 3.154011 11 Cl 6.343170 5.014813 3.839543 4.311601 3.911434 12 O 6.546543 5.705660 4.177912 3.562662 2.297535 13 C 7.754872 6.749072 5.243562 4.881560 3.709634 14 H 8.520174 7.617198 6.096244 5.556358 4.278744 15 H 7.739479 6.628972 5.185894 5.053527 4.054933 16 H 8.067947 7.001202 5.533181 5.274497 4.165715 17 H 5.055804 4.768217 3.468696 2.154304 1.085067 18 H 2.671488 2.821203 2.179922 1.086499 2.116584 19 O 2.399543 1.212171 2.353599 3.673556 4.831585 20 H 1.090785 2.126216 3.512795 4.120495 5.497863 21 H 1.097106 2.163256 2.873456 2.977216 4.285087 22 H 1.098052 2.164593 2.935717 3.047460 4.352907 6 7 8 9 10 6 C 0.000000 7 C 1.521485 0.000000 8 C 2.544175 1.487546 0.000000 9 H 3.531744 2.218317 1.087755 0.000000 10 H 2.114862 1.096203 2.081074 2.568168 0.000000 11 Cl 2.764008 1.801164 2.679293 2.870432 2.364147 12 O 1.291696 2.491980 3.763341 4.675575 2.786040 13 C 2.470854 3.043573 4.513439 5.217855 3.037437 14 H 3.243594 4.040818 5.482817 6.238971 3.959060 15 H 2.733273 2.842893 4.299400 4.866170 2.471491 16 H 2.907473 3.281458 4.713674 5.319633 3.492080 17 H 2.142858 3.503089 3.927966 5.014117 4.061103 18 H 3.391117 3.932319 3.369706 4.270079 4.548872 19 O 5.095563 4.223065 2.736276 2.378986 4.643016 20 H 6.319099 5.966984 4.592258 4.672630 6.430090 21 H 5.285288 5.257182 4.138239 4.581698 5.640632 22 H 5.364046 5.352929 4.194665 4.605935 6.029760 11 12 13 14 15 11 Cl 0.000000 12 O 3.241771 0.000000 13 C 3.188092 1.463540 0.000000 14 H 4.269097 2.019377 1.087733 0.000000 15 H 3.072893 2.104205 1.091779 1.796296 0.000000 16 H 2.831992 2.089574 1.087760 1.796637 1.800695 17 H 4.763404 2.501290 3.959045 4.278014 4.488581 18 H 5.363315 4.412253 5.804505 6.381813 6.039050 19 O 5.069793 6.377593 7.243162 8.191791 7.009026 20 H 7.114096 7.574296 8.734916 9.532637 8.659705 21 H 6.712663 6.448702 7.705943 8.374380 7.675151 22 H 6.467755 6.547544 7.825963 8.562095 7.959173 16 17 18 19 20 16 H 0.000000 17 H 4.459287 0.000000 18 H 6.218269 2.455125 0.000000 19 O 7.404982 5.791323 4.009402 0.000000 20 H 9.024240 6.146311 3.754139 2.528576 0.000000 21 H 8.155355 4.794202 2.431109 3.160645 1.786197 22 H 8.058847 4.847701 2.484103 3.072152 1.776656 21 22 21 H 0.000000 22 H 1.772708 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.004488 0.788307 -0.151516 2 6 0 -2.960449 -0.269584 0.111260 3 6 0 -1.487703 0.137211 0.096415 4 6 0 -1.032878 1.464502 -0.230825 5 6 0 0.296602 1.820567 -0.287559 6 6 0 1.303366 0.882666 0.017327 7 6 0 0.893504 -0.522209 0.433567 8 6 0 -0.564153 -0.810275 0.362510 9 1 0 -0.895420 -1.828323 0.554999 10 1 0 1.178587 -0.633783 1.486155 11 17 0 1.779996 -1.793312 -0.484376 12 8 0 2.517909 1.322364 0.022692 13 6 0 3.729967 0.579544 0.370664 14 1 0 4.467842 1.359169 0.546418 15 1 0 3.560601 -0.009901 1.273909 16 1 0 4.013319 -0.051992 -0.468440 17 1 0 0.605367 2.822233 -0.568093 18 1 0 -1.773527 2.223812 -0.466129 19 8 0 -3.223714 -1.444289 0.253100 20 1 0 -4.992112 0.339551 -0.037380 21 1 0 -3.902198 1.628722 0.546251 22 1 0 -3.918557 1.187851 -1.170682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5868127 0.4805550 0.3820029 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.3681340293 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001775 -0.000187 0.001777 Ang= -0.29 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.315585943 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539297 0.003825379 -0.001195927 2 6 -0.002599447 -0.010789053 0.002184618 3 6 0.002420211 -0.000348082 -0.006052923 4 6 -0.000619307 -0.000211634 0.000708965 5 6 0.001567939 -0.001969281 0.000931273 6 6 -0.004443452 0.005145728 -0.003028094 7 6 0.002711878 -0.004768769 -0.001013179 8 6 -0.003091618 0.002322178 0.001584450 9 1 0.001402359 0.001002752 0.001161353 10 1 0.002517370 0.004450255 0.002096157 11 17 -0.000919796 -0.002145464 0.003927068 12 8 0.000703068 -0.002255581 0.000980529 13 6 -0.000977680 0.001734787 -0.002304420 14 1 0.000193959 0.000167268 0.000268389 15 1 -0.000256383 -0.000099376 0.000623136 16 1 -0.000231781 -0.000597392 0.000390720 17 1 -0.000034573 0.000468617 -0.000457416 18 1 0.000542368 -0.000107110 0.000018062 19 8 0.000555636 0.004161291 -0.000799204 20 1 0.000126566 0.000150711 -0.000292766 21 1 -0.000380383 -0.000263835 -0.000996400 22 1 0.000273768 0.000126611 0.001265611 ------------------------------------------------------------------- Cartesian Forces: Max 0.010789053 RMS 0.002442521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006532191 RMS 0.001467013 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.76D-03 DEPred=-2.08D-03 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.2070D+00 1.4670D+00 Trust test= 8.46D-01 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00711 0.00853 0.01051 0.01206 Eigenvalues --- 0.01398 0.01658 0.01816 0.01906 0.02048 Eigenvalues --- 0.02219 0.02498 0.02789 0.04858 0.07204 Eigenvalues --- 0.07336 0.07480 0.10325 0.10439 0.10893 Eigenvalues --- 0.15588 0.15895 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16107 0.16238 0.18772 Eigenvalues --- 0.22107 0.23205 0.24175 0.24606 0.24933 Eigenvalues --- 0.25056 0.25140 0.30390 0.30919 0.31937 Eigenvalues --- 0.33181 0.33947 0.33990 0.34076 0.34238 Eigenvalues --- 0.34675 0.34762 0.34984 0.35035 0.35389 Eigenvalues --- 0.37380 0.39275 0.40397 0.41074 0.43522 Eigenvalues --- 0.47225 0.48595 0.52325 0.68846 0.97323 RFO step: Lambda=-3.12280805D-03 EMin= 3.49193877D-03 Quartic linear search produced a step of 0.00747. Iteration 1 RMS(Cart)= 0.09072108 RMS(Int)= 0.00586107 Iteration 2 RMS(Cart)= 0.00810252 RMS(Int)= 0.00071981 Iteration 3 RMS(Cart)= 0.00006963 RMS(Int)= 0.00071668 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00071668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85230 -0.00008 0.00000 -0.00063 -0.00063 2.85167 R2 2.06128 0.00006 0.00000 0.00028 0.00028 2.06156 R3 2.07323 0.00011 0.00000 0.00007 0.00007 2.07329 R4 2.07502 -0.00015 0.00000 -0.00016 -0.00016 2.07486 R5 2.88744 0.00081 -0.00003 -0.00155 -0.00158 2.88586 R6 2.29067 0.00074 0.00001 0.00263 0.00265 2.29332 R7 2.72255 0.00004 -0.00004 -0.00465 -0.00471 2.71785 R8 2.55042 0.00653 -0.00013 0.00381 0.00357 2.55399 R9 2.60310 -0.00029 0.00000 -0.00074 -0.00065 2.60245 R10 2.05319 0.00003 -0.00001 -0.00095 -0.00096 2.05222 R11 2.66323 -0.00047 0.00003 0.00089 0.00102 2.66425 R12 2.05048 -0.00010 0.00000 -0.00023 -0.00023 2.05024 R13 2.87519 -0.00332 -0.00026 -0.03660 -0.03684 2.83835 R14 2.44095 -0.00038 0.00008 0.00970 0.00978 2.45074 R15 2.81106 0.00242 -0.00007 0.00063 0.00047 2.81152 R16 2.07152 0.00524 -0.00004 0.01156 0.01152 2.08305 R17 3.40371 0.00450 0.00041 0.04888 0.04929 3.45300 R18 2.05556 -0.00034 -0.00003 -0.00456 -0.00458 2.05098 R19 2.76569 -0.00085 0.00002 0.00117 0.00119 2.76688 R20 2.05552 0.00020 0.00000 0.00107 0.00108 2.05660 R21 2.06316 0.00005 0.00000 0.00050 0.00050 2.06367 R22 2.05557 0.00072 0.00002 0.00412 0.00413 2.05970 A1 1.89623 0.00038 -0.00001 0.00074 0.00072 1.89695 A2 1.94086 0.00185 0.00000 0.01085 0.01086 1.95172 A3 1.94173 -0.00224 0.00000 -0.01231 -0.01229 1.92944 A4 1.91030 -0.00079 -0.00003 -0.00587 -0.00591 1.90439 A5 1.89407 0.00066 0.00001 0.00364 0.00364 1.89771 A6 1.87999 0.00012 0.00002 0.00280 0.00286 1.88284 A7 2.06965 0.00125 0.00001 0.01001 0.00598 2.07563 A8 2.15240 -0.00046 -0.00004 -0.00221 -0.00627 2.14613 A9 2.05836 -0.00058 0.00002 0.00387 -0.00018 2.05819 A10 2.15528 0.00065 0.00006 0.00839 0.00857 2.16384 A11 2.06094 -0.00029 -0.00007 -0.01104 -0.01095 2.04998 A12 2.06635 -0.00037 0.00001 0.00229 0.00198 2.06833 A13 2.15577 -0.00012 -0.00001 -0.00055 -0.00067 2.15510 A14 2.06898 0.00062 0.00001 0.00508 0.00514 2.07412 A15 2.05822 -0.00049 -0.00001 -0.00456 -0.00452 2.05370 A16 2.10427 -0.00073 -0.00002 -0.00708 -0.00710 2.09717 A17 2.12222 0.00000 -0.00001 -0.00129 -0.00134 2.12088 A18 2.05669 0.00073 0.00003 0.00834 0.00834 2.06503 A19 2.07286 0.00386 -0.00004 0.01096 0.01038 2.08325 A20 2.03315 -0.00017 0.00004 0.00518 0.00475 2.03790 A21 2.17301 -0.00364 0.00003 -0.01117 -0.01164 2.16137 A22 2.01497 -0.00190 0.00012 0.00640 0.00601 2.02098 A23 1.86149 -0.00051 0.00009 -0.00202 -0.00258 1.85890 A24 1.96018 0.00001 -0.00023 -0.02710 -0.02730 1.93287 A25 1.85563 0.00157 0.00030 0.04650 0.04653 1.90216 A26 1.89788 0.00128 -0.00007 0.00051 0.00059 1.89847 A27 1.86454 -0.00031 -0.00019 -0.02248 -0.02299 1.84155 A28 2.14602 -0.00065 -0.00004 -0.00536 -0.00580 2.14021 A29 2.07549 0.00221 -0.00002 0.01074 0.01092 2.08641 A30 2.06146 -0.00155 0.00006 -0.00522 -0.00498 2.05648 A31 2.22297 -0.00433 -0.00005 -0.02416 -0.02420 2.19877 A32 1.80949 0.00048 -0.00002 0.00195 0.00191 1.81139 A33 1.92011 0.00078 0.00005 0.01091 0.01095 1.93106 A34 1.90392 -0.00054 -0.00006 -0.01036 -0.01042 1.89350 A35 1.93748 -0.00012 0.00002 0.00258 0.00257 1.94005 A36 1.94343 -0.00019 0.00001 -0.00120 -0.00121 1.94221 A37 1.94459 -0.00035 0.00000 -0.00349 -0.00348 1.94111 D1 -3.07670 0.00114 -0.00052 0.07749 0.07677 -2.99992 D2 0.14669 -0.00180 0.00057 -0.09407 -0.09331 0.05337 D3 -0.97317 0.00156 -0.00056 0.07742 0.07668 -0.89648 D4 2.25022 -0.00139 0.00053 -0.09414 -0.09340 2.15681 D5 1.12248 0.00145 -0.00053 0.07999 0.07925 1.20174 D6 -1.93732 -0.00150 0.00056 -0.09157 -0.09083 -2.02816 D7 -0.06418 -0.00109 0.00172 0.05313 0.05470 -0.00948 D8 3.11588 -0.00087 0.00172 0.06415 0.06574 -3.10157 D9 3.00007 0.00170 0.00068 0.21506 0.21588 -3.06724 D10 -0.10306 0.00191 0.00069 0.22608 0.22692 0.12386 D11 -3.10270 -0.00009 -0.00002 0.00133 0.00159 -3.10111 D12 0.01620 0.00025 -0.00013 -0.00063 -0.00065 0.01555 D13 0.00032 -0.00031 -0.00003 -0.01000 -0.00982 -0.00950 D14 3.11922 0.00004 -0.00014 -0.01196 -0.01206 3.10716 D15 -3.09516 -0.00055 -0.00010 -0.04711 -0.04696 3.14107 D16 0.02356 -0.00019 -0.00018 -0.03876 -0.03876 -0.01520 D17 0.08290 -0.00036 -0.00009 -0.03682 -0.03671 0.04618 D18 -3.08157 -0.00001 -0.00018 -0.02847 -0.02852 -3.11009 D19 -0.03153 0.00035 0.00002 0.02006 0.02006 -0.01147 D20 3.10733 0.00047 -0.00009 0.00689 0.00667 3.11400 D21 3.13263 -0.00001 0.00014 0.02189 0.02216 -3.12840 D22 -0.01170 0.00011 0.00003 0.00872 0.00877 -0.00293 D23 -0.01849 0.00013 0.00009 0.01430 0.01439 -0.00410 D24 -3.06663 -0.00027 -0.00014 -0.04077 -0.04136 -3.10799 D25 3.12574 0.00001 0.00020 0.02700 0.02737 -3.13008 D26 0.07760 -0.00039 -0.00004 -0.02807 -0.02838 0.04922 D27 0.09092 -0.00070 -0.00018 -0.05394 -0.05426 0.03666 D28 -1.96598 -0.00119 -0.00068 -0.11466 -0.11511 -2.08109 D29 2.28028 -0.00051 -0.00037 -0.07159 -0.07204 2.20824 D30 3.13099 -0.00002 0.00008 0.00696 0.00673 3.13772 D31 1.07408 -0.00051 -0.00042 -0.05376 -0.05411 1.01997 D32 -0.96283 0.00017 -0.00011 -0.01069 -0.01105 -0.97388 D33 3.08310 0.00030 0.00012 0.02702 0.02697 3.11007 D34 0.04094 -0.00059 -0.00012 -0.03296 -0.03290 0.00804 D35 -0.12647 0.00100 0.00018 0.06724 0.06723 -0.05923 D36 3.03783 0.00060 0.00027 0.05875 0.05897 3.09680 D37 1.93371 0.00034 0.00055 0.10078 0.10146 2.03517 D38 -1.18518 -0.00006 0.00064 0.09230 0.09320 -1.09198 D39 -2.34753 0.00139 0.00045 0.09860 0.09902 -2.24852 D40 0.81676 0.00099 0.00054 0.09011 0.09075 0.90752 D41 -2.84716 0.00021 0.00075 0.09788 0.09862 -2.74855 D42 -0.77419 0.00071 0.00080 0.10718 0.10801 -0.66618 D43 1.36379 0.00042 0.00079 0.10309 0.10385 1.46765 Item Value Threshold Converged? Maximum Force 0.006532 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.406146 0.001800 NO RMS Displacement 0.094653 0.001200 NO Predicted change in Energy=-1.990088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018332 -0.240141 0.049361 2 6 0 0.053848 0.315869 1.451782 3 6 0 1.325419 0.148392 2.280749 4 6 0 2.507480 -0.523901 1.812521 5 6 0 3.632305 -0.709416 2.585127 6 6 0 3.673293 -0.218114 3.905980 7 6 0 2.482238 0.512172 4.457382 8 6 0 1.308558 0.615413 3.548894 9 1 0 0.414558 1.099273 3.929134 10 1 0 2.828018 1.527067 4.713292 11 17 0 1.940454 -0.232045 6.035812 12 8 0 4.778426 -0.395551 4.561021 13 6 0 5.053789 0.063438 5.923850 14 1 0 6.140322 0.106714 5.968346 15 1 0 4.612792 1.047700 6.095064 16 1 0 4.658257 -0.673091 6.623181 17 1 0 4.497791 -1.243830 2.207719 18 1 0 2.514958 -0.929838 0.805280 19 8 0 -0.851317 0.970826 1.925555 20 1 0 -0.899526 0.094440 -0.436152 21 1 0 0.879864 0.092189 -0.543122 22 1 0 0.026492 -1.337891 0.069686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509037 0.000000 3 C 2.615057 1.527130 0.000000 4 C 3.063513 2.618331 1.438223 0.000000 5 C 4.439722 3.891149 2.479961 1.377159 0.000000 6 C 5.313448 4.405520 2.878926 2.415615 1.409862 7 C 5.105630 3.869011 2.491646 2.840664 2.514015 8 C 3.826668 2.462094 1.351513 2.398008 2.843206 9 H 4.123550 2.623187 2.109744 3.390438 3.928309 10 H 5.724475 4.449772 3.174243 3.567028 3.190270 11 Cl 6.287464 4.987266 3.824069 4.271169 3.872657 12 O 6.560313 5.700449 4.173580 3.567620 2.305701 13 C 7.743229 6.712862 5.213458 4.871517 3.710120 14 H 8.522526 7.582101 6.064932 5.555726 4.289800 15 H 7.701826 6.548253 5.115133 5.024186 4.045797 16 H 8.058005 6.994425 5.535283 5.271674 4.166506 17 H 5.072617 4.769982 3.465192 2.153094 1.084943 18 H 2.698191 2.833163 2.180502 1.085991 2.113033 19 O 2.396421 1.213571 2.353878 3.678112 4.833335 20 H 1.090931 2.126558 3.512099 4.128749 5.505616 21 H 1.097140 2.170708 2.859357 2.928780 4.243164 22 H 1.097969 2.155426 2.963958 3.139324 4.441206 6 7 8 9 10 6 C 0.000000 7 C 1.501989 0.000000 8 C 2.532636 1.487795 0.000000 9 H 3.515025 2.213377 1.085329 0.000000 10 H 2.100452 1.102301 2.120305 2.573461 0.000000 11 Cl 2.745744 1.827247 2.702265 2.922132 2.373037 12 O 1.296873 2.471270 3.753189 4.655869 2.742942 13 C 2.461065 2.994122 4.468987 5.155028 2.926041 14 H 3.231888 3.978566 5.427565 6.158566 3.816270 15 H 2.697598 2.740083 4.193783 4.724308 2.307489 16 H 2.925806 3.290986 4.725670 5.329929 3.440660 17 H 2.148484 3.493849 3.927689 5.012604 4.091932 18 H 3.385651 3.926616 3.372035 4.276381 4.626765 19 O 5.080134 4.211069 2.725181 2.373451 4.649559 20 H 6.313673 5.963011 4.585591 4.668215 6.516424 21 H 5.262512 5.267734 4.147546 4.607798 5.786542 22 H 5.410195 5.357733 4.190941 4.581016 6.133483 11 12 13 14 15 11 Cl 0.000000 12 O 3.202472 0.000000 13 C 3.129330 1.464172 0.000000 14 H 4.214048 2.021780 1.088304 0.000000 15 H 2.963554 2.112746 1.092046 1.798572 0.000000 16 H 2.815311 2.084220 1.089947 1.798171 1.800582 17 H 4.713595 2.517214 3.978406 4.320208 4.513956 18 H 5.308054 4.417504 5.799312 6.393353 6.024400 19 O 5.112250 6.364485 7.188880 8.122430 6.873661 20 H 7.075196 7.579641 8.711633 9.517206 8.599485 21 H 6.671757 6.441191 7.697025 8.370892 7.675498 22 H 6.362453 6.606131 7.842747 8.617424 7.939168 16 17 18 19 20 16 H 0.000000 17 H 4.455087 0.000000 18 H 6.205451 2.448888 0.000000 19 O 7.424659 5.796316 4.024841 0.000000 20 H 9.017330 6.157276 3.774784 2.519531 0.000000 21 H 8.137432 4.737242 2.352925 3.140598 1.782604 22 H 8.052546 4.957070 2.626798 3.089495 1.779032 21 22 21 H 0.000000 22 H 1.774516 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000308 0.736080 -0.291707 2 6 0 -2.950365 -0.280495 0.084307 3 6 0 -1.483761 0.144767 0.103093 4 6 0 -1.025931 1.467039 -0.229284 5 6 0 0.303119 1.827041 -0.253585 6 6 0 1.298716 0.883006 0.070903 7 6 0 0.894509 -0.513736 0.447334 8 6 0 -0.564428 -0.801084 0.397674 9 1 0 -0.889638 -1.811935 0.622085 10 1 0 1.257736 -0.678718 1.474911 11 17 0 1.771105 -1.741348 -0.583869 12 8 0 2.525788 1.302687 0.064306 13 6 0 3.708233 0.508939 0.404283 14 1 0 4.450595 1.255045 0.681106 15 1 0 3.494299 -0.162605 1.238444 16 1 0 4.017305 -0.047269 -0.480642 17 1 0 0.614591 2.827889 -0.533566 18 1 0 -1.758062 2.222630 -0.498435 19 8 0 -3.221811 -1.401906 0.460485 20 1 0 -4.985655 0.303665 -0.112155 21 1 0 -3.901465 1.659648 0.292219 22 1 0 -3.919004 0.998979 -1.354632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6049390 0.4791057 0.3866480 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.5805480484 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002853 -0.000059 0.000490 Ang= -0.33 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.316029007 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001886582 -0.003343851 0.001331138 2 6 0.003217620 0.011421371 -0.006396087 3 6 -0.003046773 -0.004123340 -0.000422114 4 6 0.000721434 -0.002506014 0.000495354 5 6 0.002159068 -0.000176612 0.001215187 6 6 0.003853127 -0.005344981 -0.002617465 7 6 0.000191588 0.001850677 0.007575805 8 6 0.000545598 0.002650788 0.002814154 9 1 -0.000528609 0.000463988 0.001003665 10 1 -0.002307351 0.001210802 -0.000212939 11 17 -0.001961044 0.000294661 -0.003398068 12 8 -0.002710186 0.000943658 -0.001090518 13 6 0.000534699 0.000238136 -0.001782741 14 1 -0.000006129 0.000206609 0.000298243 15 1 0.000501432 -0.000539933 0.000242382 16 1 0.000713257 0.000485514 -0.000336092 17 1 0.000244295 0.000761400 -0.000046621 18 1 -0.000080224 -0.000056979 -0.000422658 19 8 -0.000657519 -0.004118046 0.001817389 20 1 -0.000049015 -0.000183255 0.000242403 21 1 -0.000044116 0.000160691 0.000613919 22 1 0.000595431 -0.000295282 -0.000924336 ------------------------------------------------------------------- Cartesian Forces: Max 0.011421371 RMS 0.002540396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006991068 RMS 0.001567638 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.43D-04 DEPred=-1.99D-03 R= 2.23D-01 Trust test= 2.23D-01 RLast= 5.22D-01 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00705 0.00816 0.01048 0.01189 Eigenvalues --- 0.01411 0.01705 0.01882 0.02048 0.02211 Eigenvalues --- 0.02442 0.02697 0.03415 0.04798 0.07187 Eigenvalues --- 0.07406 0.07533 0.10316 0.10835 0.11106 Eigenvalues --- 0.15342 0.15850 0.15996 0.16000 0.16000 Eigenvalues --- 0.16007 0.16017 0.16102 0.16476 0.18670 Eigenvalues --- 0.22117 0.23185 0.23906 0.24670 0.24922 Eigenvalues --- 0.25030 0.25168 0.30373 0.30681 0.31939 Eigenvalues --- 0.33142 0.33884 0.33968 0.34079 0.34242 Eigenvalues --- 0.34640 0.34676 0.34983 0.35029 0.35394 Eigenvalues --- 0.36310 0.39451 0.40777 0.41151 0.43825 Eigenvalues --- 0.47680 0.48957 0.52304 0.69007 0.97352 RFO step: Lambda=-9.44314382D-04 EMin= 4.72636808D-03 Quartic linear search produced a step of -0.41683. Iteration 1 RMS(Cart)= 0.03408844 RMS(Int)= 0.00047421 Iteration 2 RMS(Cart)= 0.00110594 RMS(Int)= 0.00010492 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00010492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85167 0.00020 0.00026 0.00015 0.00041 2.85208 R2 2.06156 -0.00012 -0.00012 -0.00005 -0.00017 2.06139 R3 2.07329 -0.00032 -0.00003 -0.00034 -0.00036 2.07293 R4 2.07486 0.00028 0.00007 0.00020 0.00026 2.07512 R5 2.88586 0.00122 0.00066 0.00354 0.00419 2.89005 R6 2.29332 -0.00102 -0.00110 0.00036 -0.00074 2.29258 R7 2.71785 0.00211 0.00196 0.00153 0.00352 2.72137 R8 2.55399 0.00459 -0.00149 0.01886 0.01742 2.57141 R9 2.60245 0.00030 0.00027 -0.00035 -0.00010 2.60236 R10 2.05222 0.00041 0.00040 0.00053 0.00093 2.05315 R11 2.66425 -0.00146 -0.00043 -0.00206 -0.00253 2.66172 R12 2.05024 -0.00016 0.00010 -0.00057 -0.00048 2.04977 R13 2.83835 0.00699 0.01536 -0.00561 0.00972 2.84807 R14 2.45074 -0.00235 -0.00408 -0.00152 -0.00560 2.44513 R15 2.81152 0.00058 -0.00020 0.00364 0.00347 2.81499 R16 2.08305 0.00034 -0.00480 0.00902 0.00421 2.08726 R17 3.45300 -0.00247 -0.02054 0.01717 -0.00337 3.44962 R18 2.05098 0.00099 0.00191 0.00020 0.00211 2.05308 R19 2.76688 -0.00102 -0.00050 -0.00267 -0.00317 2.76371 R20 2.05660 0.00002 -0.00045 0.00053 0.00008 2.05668 R21 2.06367 -0.00065 -0.00021 -0.00112 -0.00133 2.06233 R22 2.05970 -0.00080 -0.00172 0.00130 -0.00042 2.05928 A1 1.89695 -0.00016 -0.00030 0.00135 0.00105 1.89800 A2 1.95172 -0.00115 -0.00453 0.00433 -0.00021 1.95152 A3 1.92944 0.00155 0.00512 -0.00495 0.00017 1.92961 A4 1.90439 0.00041 0.00246 -0.00240 0.00006 1.90445 A5 1.89771 -0.00023 -0.00152 0.00288 0.00137 1.89908 A6 1.88284 -0.00041 -0.00119 -0.00121 -0.00242 1.88043 A7 2.07563 0.00024 -0.00249 0.00488 0.00283 2.07847 A8 2.14613 0.00077 0.00261 -0.00059 0.00247 2.14860 A9 2.05819 -0.00076 0.00007 -0.00260 -0.00208 2.05611 A10 2.16384 -0.00115 -0.00357 0.00039 -0.00329 2.16055 A11 2.04998 0.00140 0.00457 0.00053 0.00498 2.05497 A12 2.06833 -0.00023 -0.00082 -0.00031 -0.00105 2.06728 A13 2.15510 0.00064 0.00028 0.00047 0.00067 2.15577 A14 2.07412 -0.00043 -0.00214 0.00228 -0.00003 2.07409 A15 2.05370 -0.00019 0.00188 -0.00212 -0.00040 2.05330 A16 2.09717 0.00015 0.00296 -0.00402 -0.00110 2.09607 A17 2.12088 0.00011 0.00056 0.00057 0.00112 2.12200 A18 2.06503 -0.00026 -0.00348 0.00358 0.00009 2.06512 A19 2.08325 0.00100 -0.00433 0.01278 0.00858 2.09183 A20 2.03790 -0.00414 -0.00198 -0.00587 -0.00767 2.03022 A21 2.16137 0.00312 0.00485 -0.00667 -0.00163 2.15975 A22 2.02098 -0.00143 -0.00251 -0.00508 -0.00744 2.01354 A23 1.85890 0.00239 0.00108 0.01327 0.01458 1.87348 A24 1.93287 0.00299 0.01138 -0.00487 0.00643 1.93930 A25 1.90216 -0.00184 -0.01940 0.00507 -0.01418 1.88798 A26 1.89847 -0.00276 -0.00024 -0.00698 -0.00725 1.89121 A27 1.84155 0.00089 0.00958 -0.00032 0.00924 1.85079 A28 2.14021 -0.00011 0.00242 -0.00134 0.00115 2.14136 A29 2.08641 0.00079 -0.00455 0.00974 0.00507 2.09148 A30 2.05648 -0.00068 0.00208 -0.00811 -0.00615 2.05033 A31 2.19877 0.00459 0.01009 -0.00732 0.00277 2.20153 A32 1.81139 0.00028 -0.00079 0.00265 0.00186 1.81326 A33 1.93106 0.00058 -0.00457 0.00736 0.00280 1.93386 A34 1.89350 0.00025 0.00435 -0.00514 -0.00080 1.89270 A35 1.94005 -0.00047 -0.00107 -0.00035 -0.00141 1.93864 A36 1.94221 -0.00046 0.00050 -0.00213 -0.00162 1.94060 A37 1.94111 -0.00012 0.00145 -0.00206 -0.00061 1.94050 D1 -2.99992 -0.00172 -0.03200 -0.03752 -0.06952 -3.06944 D2 0.05337 0.00175 0.03890 -0.01463 0.02425 0.07763 D3 -0.89648 -0.00203 -0.03196 -0.03690 -0.06887 -0.96535 D4 2.15681 0.00143 0.03893 -0.01402 0.02490 2.18171 D5 1.20174 -0.00226 -0.03304 -0.03893 -0.07195 1.12979 D6 -2.02816 0.00120 0.03786 -0.01604 0.02182 -2.00633 D7 -0.00948 0.00144 -0.02280 0.04050 0.01773 0.00825 D8 -3.10157 0.00102 -0.02740 0.02595 -0.00146 -3.10303 D9 -3.06724 -0.00192 -0.08998 0.01869 -0.07129 -3.13853 D10 0.12386 -0.00235 -0.09459 0.00414 -0.09048 0.03338 D11 -3.10111 -0.00108 -0.00066 -0.03495 -0.03572 -3.13683 D12 0.01555 -0.00022 0.00027 -0.00458 -0.00433 0.01123 D13 -0.00950 -0.00061 0.00409 -0.02024 -0.01625 -0.02575 D14 3.10716 0.00025 0.00503 0.01014 0.01514 3.12231 D15 3.14107 0.00051 0.01957 -0.01179 0.00765 -3.13447 D16 -0.01520 0.00066 0.01616 0.01213 0.02825 0.01304 D17 0.04618 0.00015 0.01530 -0.02554 -0.01041 0.03578 D18 -3.11009 0.00029 0.01189 -0.00162 0.01019 -3.09990 D19 -0.01147 0.00059 -0.00836 0.03073 0.02241 0.01094 D20 3.11400 0.00100 -0.00278 0.03949 0.03679 -3.13240 D21 -3.12840 -0.00025 -0.00923 0.00063 -0.00864 -3.13704 D22 -0.00293 0.00015 -0.00365 0.00939 0.00574 0.00280 D23 -0.00410 -0.00008 -0.00600 0.00391 -0.00206 -0.00616 D24 -3.10799 0.00067 0.01724 -0.00268 0.01474 -3.09325 D25 -3.13008 -0.00047 -0.01141 -0.00454 -0.01599 3.13712 D26 0.04922 0.00028 0.01183 -0.01114 0.00082 0.05003 D27 0.03666 -0.00036 0.02262 -0.04438 -0.02171 0.01495 D28 -2.08109 0.00113 0.04798 -0.05753 -0.00956 -2.09065 D29 2.20824 -0.00271 0.03003 -0.06202 -0.03203 2.17621 D30 3.13772 -0.00133 -0.00281 -0.03723 -0.03994 3.09779 D31 1.01997 0.00016 0.02256 -0.05038 -0.02779 0.99218 D32 -0.97388 -0.00369 0.00460 -0.05487 -0.05026 -1.02414 D33 3.11007 -0.00182 -0.01124 -0.02831 -0.03941 3.07066 D34 0.00804 -0.00097 0.01371 -0.03569 -0.02211 -0.01407 D35 -0.05923 0.00038 -0.02802 0.05648 0.02847 -0.03077 D36 3.09680 0.00022 -0.02458 0.03281 0.00824 3.10504 D37 2.03517 0.00113 -0.04229 0.07415 0.03176 2.06693 D38 -1.09198 0.00098 -0.03885 0.05047 0.01153 -1.08045 D39 -2.24852 -0.00027 -0.04127 0.07274 0.03143 -2.21708 D40 0.90752 -0.00042 -0.03783 0.04906 0.01120 0.91872 D41 -2.74855 0.00020 -0.04111 0.05094 0.00984 -2.73870 D42 -0.66618 0.00009 -0.04502 0.05567 0.01064 -0.65554 D43 1.46765 0.00047 -0.04329 0.05440 0.01112 1.47877 Item Value Threshold Converged? Maximum Force 0.006991 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.095997 0.001800 NO RMS Displacement 0.034162 0.001200 NO Predicted change in Energy=-9.684639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031359 -0.217166 0.034169 2 6 0 0.066975 0.346176 1.433894 3 6 0 1.320769 0.142513 2.285618 4 6 0 2.494617 -0.555542 1.828840 5 6 0 3.618680 -0.740380 2.602625 6 6 0 3.657546 -0.246492 3.921149 7 6 0 2.468971 0.491957 4.480998 8 6 0 1.306075 0.621639 3.559121 9 1 0 0.417507 1.117515 3.939801 10 1 0 2.809515 1.507418 4.750918 11 17 0 1.889654 -0.274999 6.032927 12 8 0 4.768614 -0.411937 4.563300 13 6 0 5.072425 0.086990 5.904067 14 1 0 6.159654 0.131032 5.926344 15 1 0 4.636371 1.075552 6.057778 16 1 0 4.692227 -0.628690 6.632594 17 1 0 4.489437 -1.264402 2.223500 18 1 0 2.506107 -0.956591 0.819153 19 8 0 -0.859515 0.954623 1.927059 20 1 0 -0.901696 0.086578 -0.442367 21 1 0 0.875418 0.137986 -0.569756 22 1 0 0.075642 -1.314105 0.058733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509256 0.000000 3 C 2.619345 1.529350 0.000000 4 C 3.066428 2.619642 1.440085 0.000000 5 C 4.442926 3.893731 2.482013 1.377108 0.000000 6 C 5.315892 4.407935 2.878683 2.413643 1.408524 7 C 5.120459 3.882741 2.502034 2.851641 2.523642 8 C 3.841066 2.475448 1.360731 2.406711 2.849231 9 H 4.145413 2.645261 2.121988 3.401420 3.935393 10 H 5.739344 4.457876 3.187011 3.590753 3.212865 11 Cl 6.280264 4.985893 3.813172 4.256646 3.869507 12 O 6.556870 5.698537 4.169279 3.559348 2.296621 13 C 7.743421 6.715963 5.212599 4.864712 3.701005 14 H 8.508523 7.572921 6.055562 5.540164 4.273525 15 H 7.691627 6.541535 5.108128 5.013132 4.033780 16 H 8.089020 7.026364 5.554969 5.283076 4.172005 17 H 5.075858 4.772380 3.467524 2.153496 1.084691 18 H 2.699505 2.832751 2.182562 1.086481 2.113135 19 O 2.397870 1.213179 2.354087 3.679734 4.835664 20 H 1.090843 2.127455 3.519144 4.135896 5.512679 21 H 1.096948 2.170608 2.889899 2.975911 4.284975 22 H 1.098107 2.155846 2.937871 3.091946 4.399279 6 7 8 9 10 6 C 0.000000 7 C 1.507133 0.000000 8 C 2.532613 1.489631 0.000000 9 H 3.515496 2.211949 1.086446 0.000000 10 H 2.117516 1.104530 2.113129 2.555707 0.000000 11 Cl 2.754244 1.825463 2.695225 2.913329 2.380483 12 O 1.293909 2.472278 3.750443 4.654041 2.749034 13 C 2.458670 2.994512 4.468782 5.156412 2.910005 14 H 3.228603 3.980004 5.422330 6.155627 3.807820 15 H 2.696494 2.743072 4.188101 4.720847 2.287311 16 H 2.927212 3.290605 4.740841 5.345427 3.412955 17 H 2.147136 3.501911 3.933805 5.019943 4.110105 18 H 3.384144 3.938119 3.382057 4.289826 4.649965 19 O 5.081625 4.220839 2.732085 2.389236 4.662783 20 H 6.319643 5.980405 4.601353 4.691111 6.539272 21 H 5.296819 5.307996 4.179356 4.637377 5.824573 22 H 5.374764 5.342874 4.184947 4.592639 6.119775 11 12 13 14 15 11 Cl 0.000000 12 O 3.235269 0.000000 13 C 3.205881 1.462493 0.000000 14 H 4.290585 2.021805 1.088348 0.000000 15 H 3.060892 2.112717 1.091341 1.797159 0.000000 16 H 2.887752 2.082017 1.089724 1.797028 1.799437 17 H 4.716940 2.505853 3.963926 4.295103 4.494292 18 H 5.294151 4.408426 5.790631 6.372968 6.009228 19 O 5.091960 6.363418 7.194255 8.120426 6.876207 20 H 7.060581 7.580081 8.715925 9.509212 8.596519 21 H 6.692882 6.465884 7.715430 8.373918 7.677760 22 H 6.329406 6.567268 7.816575 8.575108 7.905646 16 17 18 19 20 16 H 0.000000 17 H 4.459300 0.000000 18 H 6.219544 2.449599 0.000000 19 O 7.447870 5.798554 4.025867 0.000000 20 H 9.047576 6.164114 3.780576 2.523778 0.000000 21 H 8.187165 4.778086 2.405476 3.148170 1.782416 22 H 8.062151 4.916327 2.571617 3.084199 1.779945 21 22 21 H 0.000000 22 H 1.772910 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.998251 0.754781 -0.271112 2 6 0 -2.952335 -0.258876 0.124379 3 6 0 -1.477995 0.147050 0.102978 4 6 0 -1.013808 1.459099 -0.267023 5 6 0 0.315797 1.816967 -0.289542 6 6 0 1.306668 0.874716 0.048507 7 6 0 0.908215 -0.524289 0.442806 8 6 0 -0.555244 -0.801374 0.420173 9 1 0 -0.878385 -1.809401 0.664762 10 1 0 1.275051 -0.693739 1.470767 11 17 0 1.744608 -1.765457 -0.602307 12 8 0 2.527365 1.303704 0.056865 13 6 0 3.708011 0.537829 0.454856 14 1 0 4.433365 1.300683 0.731291 15 1 0 3.480827 -0.112728 1.301134 16 1 0 4.050666 -0.038636 -0.404083 17 1 0 0.630110 2.817780 -0.565466 18 1 0 -1.744267 2.215973 -0.539076 19 8 0 -3.222041 -1.393924 0.457136 20 1 0 -4.985712 0.314736 -0.125446 21 1 0 -3.922422 1.672503 0.324983 22 1 0 -3.886521 1.031947 -1.327774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5819180 0.4796663 0.3868367 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.5142881315 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002128 -0.000363 0.001459 Ang= 0.30 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.317012260 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047232 -0.000392092 0.000397589 2 6 -0.000511886 0.001060944 -0.000076242 3 6 -0.001174220 0.001251389 0.004636118 4 6 0.000309240 0.000701066 -0.000145911 5 6 -0.000067975 -0.000919560 0.001098697 6 6 0.002066690 -0.001472376 -0.002615368 7 6 -0.000404422 0.002338965 0.003445642 8 6 -0.000498942 -0.002102128 -0.004638053 9 1 0.000055728 0.000516527 -0.000281882 10 1 -0.001318674 -0.001180131 0.000180314 11 17 0.000735985 0.000355504 -0.002742210 12 8 0.000387438 0.000773068 0.001231534 13 6 -0.000240621 -0.000894216 -0.001026821 14 1 -0.000072918 0.000167706 0.000326281 15 1 -0.000124780 0.000012190 -0.000033885 16 1 0.000277062 0.000260451 0.000052302 17 1 0.000046635 -0.000004083 0.000262844 18 1 -0.000480179 -0.000228647 -0.000033219 19 8 0.000554684 -0.000239640 -0.000129228 20 1 -0.000030950 -0.000062586 0.000223755 21 1 0.000148495 0.000111452 0.000136415 22 1 0.000296378 -0.000053804 -0.000268672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638053 RMS 0.001249040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004970608 RMS 0.000736418 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -9.83D-04 DEPred=-9.68D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.4671D+00 6.6255D-01 Trust test= 1.02D+00 RLast= 2.21D-01 DXMaxT set to 1.47D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00618 0.00762 0.01059 0.01179 Eigenvalues --- 0.01408 0.01605 0.01892 0.02057 0.02222 Eigenvalues --- 0.02444 0.02796 0.03437 0.04889 0.07182 Eigenvalues --- 0.07335 0.07506 0.10300 0.10743 0.10905 Eigenvalues --- 0.15234 0.15921 0.15996 0.16000 0.16000 Eigenvalues --- 0.16012 0.16021 0.16143 0.16429 0.18483 Eigenvalues --- 0.22148 0.23078 0.23934 0.24717 0.24999 Eigenvalues --- 0.25130 0.25197 0.30347 0.30477 0.31947 Eigenvalues --- 0.33233 0.33965 0.34078 0.34130 0.34263 Eigenvalues --- 0.34675 0.34807 0.34984 0.35042 0.35390 Eigenvalues --- 0.39158 0.39891 0.40933 0.43569 0.45252 Eigenvalues --- 0.48365 0.48705 0.54875 0.68990 0.97342 RFO step: Lambda=-3.40915750D-04 EMin= 4.48776597D-03 Quartic linear search produced a step of 0.04543. Iteration 1 RMS(Cart)= 0.02607377 RMS(Int)= 0.00033434 Iteration 2 RMS(Cart)= 0.00036976 RMS(Int)= 0.00003030 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00032 0.00002 -0.00109 -0.00107 2.85101 R2 2.06139 -0.00009 -0.00001 -0.00028 -0.00029 2.06111 R3 2.07293 0.00007 -0.00002 0.00016 0.00015 2.07308 R4 2.07512 0.00006 0.00001 0.00022 0.00023 2.07535 R5 2.89005 -0.00051 0.00019 -0.00093 -0.00074 2.88932 R6 2.29258 -0.00059 -0.00003 -0.00049 -0.00053 2.29205 R7 2.72137 0.00057 0.00016 0.00134 0.00151 2.72288 R8 2.57141 -0.00497 0.00079 -0.00967 -0.00887 2.56254 R9 2.60236 0.00065 0.00000 0.00149 0.00149 2.60385 R10 2.05315 0.00011 0.00004 0.00043 0.00047 2.05362 R11 2.66172 -0.00116 -0.00011 -0.00340 -0.00352 2.65820 R12 2.04977 -0.00005 -0.00002 -0.00025 -0.00027 2.04950 R13 2.84807 0.00221 0.00044 0.00113 0.00155 2.84962 R14 2.44513 0.00043 -0.00025 0.00022 -0.00003 2.44510 R15 2.81499 0.00057 0.00016 0.00189 0.00203 2.81703 R16 2.08726 -0.00145 0.00019 -0.00261 -0.00242 2.08484 R17 3.44962 -0.00271 -0.00015 0.00680 0.00665 3.45627 R18 2.05308 0.00009 0.00010 0.00044 0.00054 2.05362 R19 2.76371 -0.00082 -0.00014 -0.00272 -0.00286 2.76085 R20 2.05668 -0.00006 0.00000 -0.00004 -0.00003 2.05665 R21 2.06233 0.00005 -0.00006 -0.00013 -0.00020 2.06214 R22 2.05928 -0.00023 -0.00002 -0.00032 -0.00034 2.05894 A1 1.89800 -0.00020 0.00005 -0.00073 -0.00068 1.89732 A2 1.95152 -0.00039 -0.00001 -0.00133 -0.00134 1.95018 A3 1.92961 0.00047 0.00001 0.00136 0.00136 1.93097 A4 1.90445 0.00025 0.00000 0.00040 0.00040 1.90486 A5 1.89908 0.00002 0.00006 0.00201 0.00207 1.90115 A6 1.88043 -0.00013 -0.00011 -0.00161 -0.00172 1.87870 A7 2.07847 -0.00099 0.00013 -0.00288 -0.00281 2.07566 A8 2.14860 0.00067 0.00011 0.00239 0.00244 2.15104 A9 2.05611 0.00031 -0.00009 0.00048 0.00033 2.05644 A10 2.16055 -0.00058 -0.00015 -0.00177 -0.00192 2.15863 A11 2.05497 0.00009 0.00023 0.00076 0.00099 2.05596 A12 2.06728 0.00048 -0.00005 0.00123 0.00114 2.06842 A13 2.15577 0.00052 0.00003 0.00198 0.00198 2.15776 A14 2.07409 -0.00064 0.00000 -0.00279 -0.00278 2.07131 A15 2.05330 0.00012 -0.00002 0.00080 0.00079 2.05409 A16 2.09607 -0.00065 -0.00005 -0.00423 -0.00434 2.09173 A17 2.12200 0.00058 0.00005 0.00328 0.00334 2.12534 A18 2.06512 0.00007 0.00000 0.00096 0.00098 2.06610 A19 2.09183 -0.00068 0.00039 0.00216 0.00242 2.09425 A20 2.03022 0.00118 -0.00035 0.00361 0.00325 2.03348 A21 2.15975 -0.00050 -0.00007 -0.00483 -0.00492 2.15483 A22 2.01354 0.00015 -0.00034 -0.00013 -0.00062 2.01292 A23 1.87348 0.00080 0.00066 0.01586 0.01656 1.89004 A24 1.93930 -0.00055 0.00029 -0.01071 -0.01046 1.92885 A25 1.88798 -0.00045 -0.00064 0.00147 0.00077 1.88875 A26 1.89121 -0.00021 -0.00033 -0.00683 -0.00718 1.88404 A27 1.85079 0.00028 0.00042 0.00109 0.00153 1.85232 A28 2.14136 0.00018 0.00005 -0.00063 -0.00065 2.14072 A29 2.09148 -0.00024 0.00023 0.00155 0.00180 2.09328 A30 2.05033 0.00007 -0.00028 -0.00089 -0.00114 2.04919 A31 2.20153 -0.00049 0.00013 -0.00605 -0.00592 2.19561 A32 1.81326 0.00054 0.00008 0.00484 0.00492 1.81817 A33 1.93386 -0.00030 0.00013 0.00040 0.00052 1.93438 A34 1.89270 0.00039 -0.00004 0.00063 0.00059 1.89329 A35 1.93864 -0.00016 -0.00006 -0.00111 -0.00118 1.93747 A36 1.94060 -0.00029 -0.00007 -0.00229 -0.00237 1.93823 A37 1.94050 -0.00014 -0.00003 -0.00198 -0.00201 1.93849 D1 -3.06944 -0.00009 -0.00316 -0.02510 -0.02826 -3.09770 D2 0.07763 0.00000 0.00110 -0.02482 -0.02371 0.05391 D3 -0.96535 -0.00016 -0.00313 -0.02592 -0.02906 -0.99441 D4 2.18171 -0.00008 0.00113 -0.02564 -0.02450 2.15721 D5 1.12979 -0.00027 -0.00327 -0.02793 -0.03120 1.09859 D6 -2.00633 -0.00019 0.00099 -0.02764 -0.02665 -2.03298 D7 0.00825 -0.00002 0.00081 0.00726 0.00807 0.01632 D8 -3.10303 0.00000 -0.00007 -0.00141 -0.00148 -3.10451 D9 -3.13853 -0.00010 -0.00324 0.00700 0.00377 -3.13476 D10 0.03338 -0.00008 -0.00411 -0.00167 -0.00578 0.02760 D11 -3.13683 -0.00002 -0.00162 -0.01728 -0.01890 3.12746 D12 0.01123 -0.00026 -0.00020 -0.01696 -0.01716 -0.00593 D13 -0.02575 -0.00005 -0.00074 -0.00856 -0.00929 -0.03504 D14 3.12231 -0.00029 0.00069 -0.00824 -0.00755 3.11476 D15 -3.13447 0.00020 0.00035 0.00265 0.00300 -3.13147 D16 0.01304 0.00012 0.00128 -0.00299 -0.00172 0.01132 D17 0.03578 0.00024 -0.00047 -0.00550 -0.00599 0.02978 D18 -3.09990 0.00016 0.00046 -0.01114 -0.01071 -3.11061 D19 0.01094 -0.00026 0.00102 0.00031 0.00133 0.01227 D20 -3.13240 -0.00010 0.00167 0.00802 0.00968 -3.12272 D21 -3.13704 -0.00002 -0.00039 -0.00002 -0.00041 -3.13745 D22 0.00280 0.00014 0.00026 0.00769 0.00794 0.01074 D23 -0.00616 0.00032 -0.00009 0.02093 0.02083 0.01467 D24 -3.09325 0.00016 0.00067 0.00262 0.00322 -3.09003 D25 3.13712 0.00017 -0.00073 0.01346 0.01276 -3.13330 D26 0.05003 0.00001 0.00004 -0.00484 -0.00485 0.04518 D27 0.01495 -0.00014 -0.00099 -0.03237 -0.03338 -0.01843 D28 -2.09065 -0.00025 -0.00043 -0.04584 -0.04631 -2.13697 D29 2.17621 -0.00076 -0.00146 -0.05061 -0.05205 2.12415 D30 3.09779 0.00009 -0.00181 -0.01234 -0.01420 3.08359 D31 0.99218 -0.00003 -0.00126 -0.02581 -0.02713 0.96505 D32 -1.02414 -0.00053 -0.00228 -0.03058 -0.03287 -1.05701 D33 3.07066 0.00028 -0.00179 0.00959 0.00780 3.07846 D34 -0.01407 0.00012 -0.00100 -0.00976 -0.01076 -0.02483 D35 -0.03077 -0.00016 0.00129 0.02500 0.02626 -0.00450 D36 3.10504 -0.00009 0.00037 0.03052 0.03088 3.13592 D37 2.06693 0.00064 0.00144 0.04640 0.04780 2.11473 D38 -1.08045 0.00071 0.00052 0.05192 0.05242 -1.02803 D39 -2.21708 0.00063 0.00143 0.04493 0.04632 -2.17076 D40 0.91872 0.00070 0.00051 0.05045 0.05094 0.96966 D41 -2.73870 0.00021 0.00045 0.03427 0.03472 -2.70398 D42 -0.65554 0.00019 0.00048 0.03594 0.03643 -0.61912 D43 1.47877 0.00009 0.00051 0.03414 0.03464 1.51341 Item Value Threshold Converged? Maximum Force 0.004971 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.120831 0.001800 NO RMS Displacement 0.026092 0.001200 NO Predicted change in Energy=-1.760954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037643 -0.209500 0.038085 2 6 0 0.074167 0.362507 1.433658 3 6 0 1.320157 0.140494 2.291528 4 6 0 2.485839 -0.574522 1.837560 5 6 0 3.614474 -0.760167 2.605883 6 6 0 3.661490 -0.249483 3.915725 7 6 0 2.471243 0.482635 4.482509 8 6 0 1.311178 0.626520 3.557441 9 1 0 0.432731 1.144191 3.933383 10 1 0 2.797769 1.491869 4.785804 11 17 0 1.879079 -0.338940 6.005509 12 8 0 4.773155 -0.409116 4.558280 13 6 0 5.069421 0.103459 5.893926 14 1 0 6.154360 0.187260 5.912608 15 1 0 4.599196 1.075808 6.049564 16 1 0 4.720243 -0.622378 6.627644 17 1 0 4.482351 -1.289085 2.227365 18 1 0 2.485869 -0.987064 0.832180 19 8 0 -0.844626 0.986827 1.920659 20 1 0 -0.899990 0.083666 -0.435733 21 1 0 0.876248 0.150561 -0.570653 22 1 0 0.094356 -1.305868 0.067540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508692 0.000000 3 C 2.616361 1.528960 0.000000 4 C 3.060232 2.618649 1.440885 0.000000 5 C 4.437403 3.894648 2.484734 1.377898 0.000000 6 C 5.307538 4.405006 2.876098 2.409684 1.406660 7 C 5.114135 3.880193 2.498492 2.848430 2.524531 8 C 3.834930 2.471912 1.356038 2.404230 2.851936 9 H 4.142695 2.643525 2.119108 3.400250 3.938569 10 H 5.749242 4.464342 3.198588 3.613781 3.238939 11 Cl 6.246422 4.965033 3.786279 4.218467 3.840116 12 O 6.549587 5.695538 4.166946 3.558299 2.297309 13 C 7.727070 6.701765 5.199580 4.856816 3.697830 14 H 8.490093 7.553837 6.040193 5.535736 4.275870 15 H 7.654911 6.503174 5.074421 4.993079 4.024850 16 H 8.094412 7.038004 5.562775 5.285807 4.173280 17 H 5.070886 4.773867 3.470920 2.156063 1.084546 18 H 2.688681 2.828325 2.181735 1.086729 2.114535 19 O 2.398683 1.212900 2.353743 3.679227 4.837881 20 H 1.090690 2.126348 3.517134 4.130970 5.508527 21 H 1.097025 2.169220 2.896418 2.985970 4.291584 22 H 1.098229 2.156423 2.922443 3.063826 4.374038 6 7 8 9 10 6 C 0.000000 7 C 1.507955 0.000000 8 C 2.533717 1.490707 0.000000 9 H 3.516749 2.212404 1.086731 0.000000 10 H 2.129638 1.103250 2.113683 2.537894 0.000000 11 Cl 2.748125 1.828981 2.692149 2.930069 2.384016 12 O 1.293893 2.469769 3.749601 4.652154 2.750938 13 C 2.453593 2.981006 4.456136 5.140598 2.883751 14 H 3.223769 3.962042 5.403349 6.129444 3.773380 15 H 2.681223 2.708449 4.150133 4.673577 2.239494 16 H 2.935049 3.298584 4.754747 5.363075 3.399753 17 H 2.145960 3.502745 3.936367 5.023022 4.137286 18 H 3.381473 3.935115 3.377958 4.286617 4.676915 19 O 5.080731 4.220459 2.730634 2.389029 4.661669 20 H 6.312945 5.976077 4.596671 4.689353 6.551405 21 H 5.295771 5.309306 4.178141 4.633610 5.846621 22 H 5.352469 5.323560 4.170634 4.589339 6.115373 11 12 13 14 15 11 Cl 0.000000 12 O 3.236522 0.000000 13 C 3.222802 1.460978 0.000000 14 H 4.308544 2.024252 1.088331 0.000000 15 H 3.066348 2.111679 1.091237 1.796333 0.000000 16 H 2.922260 2.080996 1.089544 1.795405 1.797962 17 H 4.685529 2.508402 3.965792 4.307694 4.496174 18 H 5.248961 4.410162 5.786645 6.375548 5.995222 19 O 5.085491 6.361223 7.179355 8.096960 6.833078 20 H 7.027903 7.574139 8.700508 9.490839 8.560634 21 H 6.670171 6.465685 7.705563 8.360173 7.651385 22 H 6.275322 6.546913 7.790010 8.550901 7.858153 16 17 18 19 20 16 H 0.000000 17 H 4.456854 0.000000 18 H 6.221963 2.454322 0.000000 19 O 7.464115 5.800907 4.021595 0.000000 20 H 9.054104 6.160043 3.770690 2.524153 0.000000 21 H 8.196902 4.785965 2.419299 3.141239 1.782611 22 H 8.056113 4.890769 2.530938 3.093895 1.781239 21 22 21 H 0.000000 22 H 1.771957 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984657 0.761544 -0.277124 2 6 0 -2.947004 -0.251927 0.137969 3 6 0 -1.470542 0.143518 0.100512 4 6 0 -1.002455 1.447992 -0.293687 5 6 0 0.327381 1.808292 -0.311685 6 6 0 1.311305 0.872369 0.055243 7 6 0 0.910914 -0.527184 0.448774 8 6 0 -0.554812 -0.798647 0.436076 9 1 0 -0.880752 -1.798772 0.709016 10 1 0 1.288991 -0.722193 1.466709 11 17 0 1.720945 -1.755127 -0.638046 12 8 0 2.533726 1.296111 0.072168 13 6 0 3.700348 0.523335 0.492010 14 1 0 4.420332 1.276820 0.805614 15 1 0 3.447337 -0.143666 1.317779 16 1 0 4.069691 -0.037910 -0.365716 17 1 0 0.645168 2.805053 -0.597550 18 1 0 -1.732688 2.197272 -0.587486 19 8 0 -3.222611 -1.378183 0.493937 20 1 0 -4.974516 0.323065 -0.144758 21 1 0 -3.915837 1.680552 0.317982 22 1 0 -3.855573 1.037773 -1.332180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5814914 0.4805805 0.3894686 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.1894339635 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000872 -0.000149 0.001613 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.317254428 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183133 -0.000416493 0.000204053 2 6 -0.000348185 -0.000025702 0.000173215 3 6 -0.000551580 0.000141658 0.000680802 4 6 0.000692750 0.000276067 -0.000428632 5 6 -0.000877402 -0.000329230 -0.000075210 6 6 0.001370022 -0.001378503 -0.000622731 7 6 -0.001711796 0.002000433 0.002891039 8 6 0.000182769 -0.000167694 -0.000436183 9 1 0.000002927 -0.000010507 -0.000198769 10 1 -0.000686606 -0.001480855 0.000240483 11 17 0.001319759 0.000834915 -0.002876872 12 8 0.000590159 0.000778969 0.001036219 13 6 -0.000062536 -0.000167701 -0.000443186 14 1 0.000029176 0.000022639 0.000019871 15 1 0.000081443 0.000013777 0.000091583 16 1 -0.000040698 -0.000112915 -0.000025179 17 1 -0.000088829 -0.000230876 0.000084263 18 1 -0.000234785 -0.000115377 0.000133352 19 8 0.000343466 0.000130696 -0.000278555 20 1 -0.000034336 -0.000098409 -0.000013714 21 1 0.000141762 0.000257687 0.000098627 22 1 0.000065653 0.000077421 -0.000254477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891039 RMS 0.000767076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198363 RMS 0.000462013 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.42D-04 DEPred=-1.76D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.4671D+00 5.2355D-01 Trust test= 1.38D+00 RLast= 1.75D-01 DXMaxT set to 1.47D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00352 0.00534 0.00771 0.01066 0.01164 Eigenvalues --- 0.01411 0.01514 0.01904 0.02037 0.02214 Eigenvalues --- 0.02439 0.02770 0.03713 0.04931 0.07127 Eigenvalues --- 0.07230 0.07501 0.10296 0.10808 0.10907 Eigenvalues --- 0.15243 0.15862 0.15937 0.16000 0.16004 Eigenvalues --- 0.16012 0.16043 0.16107 0.16369 0.19013 Eigenvalues --- 0.22385 0.22842 0.23979 0.24479 0.24990 Eigenvalues --- 0.25148 0.25481 0.29829 0.30437 0.31958 Eigenvalues --- 0.33256 0.33971 0.34077 0.34104 0.34268 Eigenvalues --- 0.34625 0.34689 0.34990 0.35042 0.35410 Eigenvalues --- 0.37510 0.39165 0.41081 0.43352 0.46666 Eigenvalues --- 0.48097 0.49806 0.54703 0.69109 0.97289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.86176105D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65596 -0.65596 Iteration 1 RMS(Cart)= 0.02706565 RMS(Int)= 0.00045347 Iteration 2 RMS(Cart)= 0.00047576 RMS(Int)= 0.00005742 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85101 0.00003 -0.00070 0.00040 -0.00030 2.85072 R2 2.06111 0.00001 -0.00019 0.00008 -0.00011 2.06100 R3 2.07308 0.00014 0.00010 0.00051 0.00061 2.07368 R4 2.07535 -0.00008 0.00015 -0.00036 -0.00021 2.07515 R5 2.88932 0.00004 -0.00048 0.00111 0.00063 2.88995 R6 2.29205 -0.00030 -0.00035 -0.00034 -0.00069 2.29136 R7 2.72288 0.00028 0.00099 0.00063 0.00165 2.72453 R8 2.56254 -0.00047 -0.00582 0.00353 -0.00227 2.56027 R9 2.60385 -0.00003 0.00098 -0.00066 0.00034 2.60419 R10 2.05362 -0.00008 0.00031 -0.00033 -0.00002 2.05360 R11 2.65820 0.00030 -0.00231 0.00126 -0.00107 2.65714 R12 2.04950 0.00001 -0.00018 0.00002 -0.00016 2.04934 R13 2.84962 0.00157 0.00102 0.00446 0.00545 2.85507 R14 2.44510 0.00079 -0.00002 0.00193 0.00191 2.44701 R15 2.81703 0.00017 0.00133 0.00184 0.00316 2.82019 R16 2.08484 -0.00149 -0.00159 -0.00399 -0.00557 2.07927 R17 3.45627 -0.00320 0.00436 -0.00394 0.00043 3.45670 R18 2.05362 -0.00008 0.00035 -0.00039 -0.00003 2.05359 R19 2.76085 -0.00042 -0.00188 -0.00175 -0.00363 2.75722 R20 2.05665 0.00003 -0.00002 0.00026 0.00024 2.05689 R21 2.06214 -0.00001 -0.00013 -0.00022 -0.00035 2.06179 R22 2.05894 0.00007 -0.00022 0.00054 0.00031 2.05925 A1 1.89732 0.00008 -0.00045 0.00118 0.00072 1.89804 A2 1.95018 -0.00049 -0.00088 -0.00508 -0.00596 1.94422 A3 1.93097 0.00045 0.00089 0.00458 0.00547 1.93645 A4 1.90486 0.00010 0.00027 -0.00044 -0.00018 1.90467 A5 1.90115 -0.00014 0.00136 -0.00017 0.00118 1.90233 A6 1.87870 0.00001 -0.00113 -0.00005 -0.00117 1.87753 A7 2.07566 -0.00024 -0.00184 -0.00017 -0.00201 2.07365 A8 2.15104 0.00007 0.00160 -0.00005 0.00155 2.15259 A9 2.05644 0.00016 0.00022 0.00024 0.00046 2.05690 A10 2.15863 -0.00033 -0.00126 -0.00146 -0.00270 2.15593 A11 2.05596 0.00028 0.00065 0.00193 0.00260 2.05855 A12 2.06842 0.00005 0.00075 -0.00050 0.00018 2.06860 A13 2.15776 0.00016 0.00130 0.00010 0.00133 2.15909 A14 2.07131 -0.00024 -0.00182 -0.00080 -0.00261 2.06871 A15 2.05409 0.00008 0.00052 0.00076 0.00130 2.05539 A16 2.09173 0.00022 -0.00285 0.00146 -0.00149 2.09024 A17 2.12534 -0.00011 0.00219 -0.00129 0.00095 2.12629 A18 2.06610 -0.00010 0.00064 -0.00014 0.00054 2.06664 A19 2.09425 -0.00061 0.00159 -0.00057 0.00076 2.09501 A20 2.03348 0.00072 0.00214 0.00194 0.00405 2.03753 A21 2.15483 -0.00012 -0.00323 -0.00105 -0.00430 2.15053 A22 2.01292 0.00006 -0.00041 -0.00154 -0.00229 2.01063 A23 1.89004 0.00035 0.01086 0.00760 0.01852 1.90856 A24 1.92885 -0.00090 -0.00686 -0.01061 -0.01753 1.91131 A25 1.88875 0.00010 0.00051 0.00444 0.00486 1.89361 A26 1.88404 0.00033 -0.00471 -0.00073 -0.00555 1.87848 A27 1.85232 0.00008 0.00101 0.00136 0.00247 1.85479 A28 2.14072 0.00012 -0.00042 0.00091 0.00034 2.14105 A29 2.09328 -0.00024 0.00118 -0.00029 0.00091 2.09419 A30 2.04919 0.00012 -0.00075 -0.00064 -0.00137 2.04781 A31 2.19561 0.00053 -0.00389 0.00324 -0.00064 2.19496 A32 1.81817 0.00002 0.00323 -0.00008 0.00314 1.82131 A33 1.93438 0.00022 0.00034 0.00368 0.00402 1.93840 A34 1.89329 -0.00019 0.00039 -0.00268 -0.00229 1.89100 A35 1.93747 -0.00007 -0.00077 -0.00068 -0.00146 1.93600 A36 1.93823 0.00001 -0.00155 -0.00040 -0.00196 1.93627 A37 1.93849 0.00002 -0.00132 0.00015 -0.00117 1.93732 D1 -3.09770 0.00009 -0.01854 -0.01616 -0.03470 -3.13240 D2 0.05391 -0.00007 -0.01555 -0.01891 -0.03446 0.01945 D3 -0.99441 -0.00005 -0.01906 -0.01912 -0.03818 -1.03258 D4 2.15721 -0.00021 -0.01607 -0.02187 -0.03794 2.11927 D5 1.09859 -0.00006 -0.02046 -0.01946 -0.03993 1.05866 D6 -2.03298 -0.00022 -0.01748 -0.02221 -0.03970 -2.07268 D7 0.01632 -0.00012 0.00529 0.00093 0.00623 0.02254 D8 -3.10451 0.00000 -0.00097 0.00239 0.00141 -3.10311 D9 -3.13476 0.00003 0.00247 0.00353 0.00601 -3.12874 D10 0.02760 0.00015 -0.00379 0.00498 0.00119 0.02879 D11 3.12746 0.00016 -0.01240 0.00163 -0.01078 3.11668 D12 -0.00593 -0.00011 -0.01126 -0.00689 -0.01815 -0.02408 D13 -0.03504 0.00005 -0.00609 0.00019 -0.00591 -0.04094 D14 3.11476 -0.00022 -0.00495 -0.00832 -0.01327 3.10149 D15 -3.13147 0.00004 0.00197 -0.01007 -0.00812 -3.13959 D16 0.01132 0.00016 -0.00113 0.00950 0.00836 0.01968 D17 0.02978 0.00015 -0.00393 -0.00868 -0.01265 0.01713 D18 -3.11061 0.00027 -0.00703 0.01089 0.00382 -3.10679 D19 0.01227 -0.00022 0.00087 -0.00192 -0.00105 0.01122 D20 -3.12272 -0.00023 0.00635 -0.00686 -0.00052 -3.12324 D21 -3.13745 0.00005 -0.00027 0.00651 0.00625 -3.13120 D22 0.01074 0.00004 0.00521 0.00158 0.00678 0.01752 D23 0.01467 0.00017 0.01367 0.01172 0.02541 0.04008 D24 -3.09003 0.00010 0.00211 0.00247 0.00449 -3.08554 D25 -3.13330 0.00018 0.00837 0.01648 0.02490 -3.10840 D26 0.04518 0.00011 -0.00318 0.00724 0.00398 0.04917 D27 -0.01843 0.00002 -0.02190 -0.01873 -0.04065 -0.05908 D28 -2.13697 -0.00042 -0.03038 -0.02920 -0.05965 -2.19662 D29 2.12415 -0.00022 -0.03415 -0.02939 -0.06344 2.06071 D30 3.08359 0.00011 -0.00931 -0.00874 -0.01813 3.06546 D31 0.96505 -0.00033 -0.01780 -0.01921 -0.03713 0.92793 D32 -1.05701 -0.00013 -0.02156 -0.01940 -0.04091 -1.09793 D33 3.07846 0.00023 0.00511 0.01043 0.01553 3.09400 D34 -0.02483 0.00017 -0.00706 0.00081 -0.00624 -0.03107 D35 -0.00450 -0.00018 0.01723 0.01753 0.03473 0.03022 D36 3.13592 -0.00030 0.02026 -0.00158 0.01867 -3.12860 D37 2.11473 0.00039 0.03135 0.02970 0.06101 2.17574 D38 -1.02803 0.00027 0.03438 0.01059 0.04495 -0.98308 D39 -2.17076 0.00070 0.03039 0.03316 0.06351 -2.10725 D40 0.96966 0.00058 0.03341 0.01405 0.04745 1.01711 D41 -2.70398 -0.00005 0.02277 -0.00126 0.02151 -2.68247 D42 -0.61912 -0.00001 0.02389 -0.00025 0.02365 -0.59547 D43 1.51341 0.00003 0.02272 0.00050 0.02323 1.53664 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.136475 0.001800 NO RMS Displacement 0.027070 0.001200 NO Predicted change in Energy=-1.193932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041017 -0.209076 0.040479 2 6 0 0.079771 0.378835 1.429195 3 6 0 1.319929 0.146772 2.293427 4 6 0 2.477517 -0.586169 1.844582 5 6 0 3.608204 -0.773366 2.609832 6 6 0 3.665574 -0.244453 3.911396 7 6 0 2.471490 0.481134 4.486131 8 6 0 1.317546 0.643708 3.553833 9 1 0 0.444538 1.171861 3.927805 10 1 0 2.782831 1.477725 4.833309 11 17 0 1.867866 -0.411159 5.964456 12 8 0 4.778641 -0.399303 4.554727 13 6 0 5.072207 0.117020 5.887422 14 1 0 6.155014 0.226859 5.901765 15 1 0 4.580938 1.077038 6.052980 16 1 0 4.745803 -0.620246 6.620474 17 1 0 4.468951 -1.316293 2.235128 18 1 0 2.464241 -1.017221 0.847100 19 8 0 -0.830595 1.022404 1.905954 20 1 0 -0.905274 0.062442 -0.428874 21 1 0 0.868421 0.164838 -0.575767 22 1 0 0.121724 -1.303678 0.075109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508533 0.000000 3 C 2.614960 1.529295 0.000000 4 C 3.055081 2.617818 1.441761 0.000000 5 C 4.432248 3.895037 2.486558 1.378080 0.000000 6 C 5.303080 4.405428 2.876271 2.408312 1.406096 7 C 5.113453 3.882736 2.499168 2.849026 2.527130 8 C 3.834113 2.473122 1.354834 2.404094 2.854182 9 H 4.145011 2.646696 2.118563 3.400514 3.940780 10 H 5.773566 4.483535 3.219087 3.644910 3.269939 11 Cl 6.202557 4.938620 3.753396 4.168413 3.796508 12 O 6.546731 5.696826 4.168256 3.560192 2.300534 13 C 7.720489 6.698414 5.195890 4.855043 3.698470 14 H 8.480900 7.545565 6.033619 5.535858 4.280596 15 H 7.642979 6.490561 5.062984 4.990115 4.028085 16 H 8.099407 7.051198 5.572097 5.287288 4.171669 17 H 5.064485 4.773667 3.472794 2.156714 1.084462 18 H 2.678759 2.823740 2.180869 1.086716 2.115500 19 O 2.399218 1.212537 2.354064 3.678978 4.839749 20 H 1.090634 2.126697 3.517039 4.127055 5.504889 21 H 1.097346 2.165095 2.904559 3.001881 4.305192 22 H 1.098120 2.160130 2.908683 3.032428 4.342995 6 7 8 9 10 6 C 0.000000 7 C 1.510839 0.000000 8 C 2.535728 1.492379 0.000000 9 H 3.518706 2.212999 1.086712 0.000000 10 H 2.143609 1.100300 2.116531 2.526085 0.000000 11 Cl 2.733973 1.829207 2.688253 2.946144 2.384228 12 O 1.294901 2.470389 3.750845 4.652530 2.753925 13 C 2.452337 2.976563 4.452024 5.134989 2.864248 14 H 3.221958 3.954368 5.393296 6.115479 3.752050 15 H 2.677800 2.694418 4.133187 4.651361 2.209374 16 H 2.940615 3.307712 4.770200 5.381727 3.383592 17 H 2.145723 3.505369 3.938521 5.025134 4.171341 18 H 3.380869 3.935437 3.376388 4.285093 4.713398 19 O 5.083528 4.225405 2.733757 2.395033 4.672641 20 H 6.310688 5.977885 4.597908 4.693981 6.579949 21 H 5.303415 5.319086 4.181462 4.634214 5.886149 22 H 5.328971 5.306983 4.162190 4.590836 6.120308 11 12 13 14 15 11 Cl 0.000000 12 O 3.234206 0.000000 13 C 3.248494 1.459057 0.000000 14 H 4.334817 2.025091 1.088458 0.000000 15 H 3.095696 2.112684 1.091051 1.795379 0.000000 16 H 2.959155 2.077788 1.089709 1.794437 1.797221 17 H 4.636034 2.513427 3.969578 4.320689 4.507390 18 H 5.187515 4.414154 5.787299 6.381157 5.997291 19 O 5.080180 6.364022 7.177386 8.086911 6.818027 20 H 6.984932 7.573399 8.696485 9.484286 8.552331 21 H 6.641174 6.475341 7.710182 8.361239 7.652135 22 H 6.207255 6.524703 7.765864 8.526022 7.828623 16 17 18 19 20 16 H 0.000000 17 H 4.448864 0.000000 18 H 6.220526 2.456608 0.000000 19 O 7.484731 5.801987 4.017112 0.000000 20 H 9.060576 6.154682 3.761305 2.525575 0.000000 21 H 8.211962 4.801947 2.443042 3.127462 1.782711 22 H 8.043071 4.854300 2.483026 3.109592 1.781855 21 22 21 H 0.000000 22 H 1.771366 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970329 0.771621 -0.292425 2 6 0 -2.943840 -0.241059 0.150826 3 6 0 -1.463814 0.141275 0.105145 4 6 0 -0.988368 1.435601 -0.315979 5 6 0 0.342319 1.793552 -0.331698 6 6 0 1.319757 0.864593 0.066746 7 6 0 0.915207 -0.536794 0.460560 8 6 0 -0.554358 -0.796721 0.463795 9 1 0 -0.884631 -1.790526 0.753992 10 1 0 1.311914 -0.763105 1.461593 11 17 0 1.687963 -1.739263 -0.680893 12 8 0 2.545199 1.282310 0.090686 13 6 0 3.702258 0.506380 0.524268 14 1 0 4.417921 1.254240 0.860828 15 1 0 3.437187 -0.172485 1.336222 16 1 0 4.087881 -0.043178 -0.334071 17 1 0 0.664991 2.782304 -0.638801 18 1 0 -1.715488 2.175471 -0.639770 19 8 0 -3.229546 -1.355030 0.535127 20 1 0 -4.963592 0.334296 -0.184451 21 1 0 -3.913743 1.688227 0.308241 22 1 0 -3.816026 1.053291 -1.342530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5845190 0.4805013 0.3921912 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.6937690407 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.41D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001312 -0.000396 0.002381 Ang= -0.31 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.317394326 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049194 -0.000285565 -0.000010539 2 6 -0.000056867 -0.000857116 0.000566219 3 6 0.000192710 0.000236421 -0.000690280 4 6 0.000194174 -0.000168042 -0.000074615 5 6 -0.000661653 0.000002354 -0.000232645 6 6 0.000833329 -0.000807724 0.001278759 7 6 -0.001786067 0.000717829 0.000610778 8 6 0.000302928 -0.000442861 0.001127794 9 1 -0.000021262 0.000100243 -0.000271692 10 1 0.000186244 -0.000903493 0.000393809 11 17 0.001198637 0.000982455 -0.001898823 12 8 -0.000323637 0.000756540 -0.000636705 13 6 0.000025662 -0.000004644 0.000401762 14 1 0.000014337 -0.000061695 -0.000133898 15 1 -0.000000739 0.000073879 -0.000056900 16 1 -0.000163160 -0.000170795 0.000001746 17 1 -0.000026522 -0.000140294 -0.000065883 18 1 0.000135789 0.000123852 0.000069815 19 8 0.000051682 0.000453137 -0.000166749 20 1 0.000003446 0.000006616 -0.000077006 21 1 0.000033463 0.000225005 -0.000065756 22 1 -0.000083301 0.000163896 -0.000069191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898823 RMS 0.000546677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409364 RMS 0.000324302 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.40D-04 DEPred=-1.19D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4671D+00 5.9947D-01 Trust test= 1.17D+00 RLast= 2.00D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00532 0.00785 0.01083 0.01170 Eigenvalues --- 0.01399 0.01471 0.01898 0.02029 0.02222 Eigenvalues --- 0.02450 0.02768 0.03639 0.04892 0.07222 Eigenvalues --- 0.07252 0.07508 0.10276 0.10817 0.11447 Eigenvalues --- 0.15338 0.15725 0.15992 0.16001 0.16009 Eigenvalues --- 0.16016 0.16041 0.16078 0.16369 0.18796 Eigenvalues --- 0.22320 0.22831 0.23980 0.24545 0.24997 Eigenvalues --- 0.25140 0.25561 0.29203 0.30444 0.31958 Eigenvalues --- 0.33238 0.33926 0.34015 0.34137 0.34274 Eigenvalues --- 0.34348 0.34679 0.34987 0.35043 0.35408 Eigenvalues --- 0.36358 0.39179 0.41028 0.43292 0.46218 Eigenvalues --- 0.48080 0.51892 0.53857 0.71029 0.97366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.90653090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22176 -0.28657 0.06481 Iteration 1 RMS(Cart)= 0.00769495 RMS(Int)= 0.00003182 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85072 0.00016 0.00000 0.00037 0.00037 2.85109 R2 2.06100 0.00003 0.00000 0.00004 0.00003 2.06103 R3 2.07368 0.00014 0.00013 0.00036 0.00048 2.07417 R4 2.07515 -0.00017 -0.00006 -0.00044 -0.00050 2.07464 R5 2.88995 -0.00006 0.00019 -0.00041 -0.00022 2.88973 R6 2.29136 0.00014 -0.00012 0.00009 -0.00003 2.29133 R7 2.72453 -0.00003 0.00027 0.00003 0.00030 2.72483 R8 2.56027 0.00048 0.00007 -0.00046 -0.00039 2.55988 R9 2.60419 -0.00030 -0.00002 -0.00050 -0.00052 2.60367 R10 2.05360 -0.00011 -0.00004 -0.00021 -0.00025 2.05335 R11 2.65714 0.00037 -0.00001 0.00006 0.00005 2.65719 R12 2.04934 0.00007 -0.00002 0.00018 0.00016 2.04950 R13 2.85507 0.00004 0.00111 0.00125 0.00236 2.85743 R14 2.44701 -0.00066 0.00042 -0.00124 -0.00081 2.44620 R15 2.82019 -0.00052 0.00057 -0.00074 -0.00017 2.82002 R16 2.07927 -0.00064 -0.00108 -0.00118 -0.00226 2.07701 R17 3.45670 -0.00241 -0.00034 -0.00393 -0.00427 3.45243 R18 2.05359 -0.00003 -0.00004 0.00004 0.00000 2.05359 R19 2.75722 0.00011 -0.00062 -0.00007 -0.00069 2.75653 R20 2.05689 0.00001 0.00006 0.00000 0.00005 2.05694 R21 2.06179 0.00005 -0.00007 0.00017 0.00011 2.06189 R22 2.05925 0.00017 0.00009 0.00023 0.00032 2.05957 A1 1.89804 0.00005 0.00020 -0.00025 -0.00005 1.89799 A2 1.94422 -0.00016 -0.00123 -0.00174 -0.00297 1.94125 A3 1.93645 0.00015 0.00113 0.00218 0.00331 1.93975 A4 1.90467 -0.00006 -0.00007 -0.00090 -0.00097 1.90371 A5 1.90233 -0.00007 0.00013 -0.00003 0.00010 1.90243 A6 1.87753 0.00009 -0.00015 0.00073 0.00058 1.87811 A7 2.07365 0.00028 -0.00026 0.00076 0.00049 2.07413 A8 2.15259 -0.00021 0.00018 -0.00031 -0.00013 2.15246 A9 2.05690 -0.00007 0.00008 -0.00039 -0.00032 2.05658 A10 2.15593 0.00022 -0.00047 0.00082 0.00035 2.15627 A11 2.05855 -0.00022 0.00051 -0.00103 -0.00052 2.05804 A12 2.06860 -0.00001 -0.00003 0.00019 0.00016 2.06875 A13 2.15909 -0.00011 0.00017 -0.00022 -0.00006 2.15903 A14 2.06871 0.00015 -0.00040 0.00056 0.00016 2.06887 A15 2.05539 -0.00004 0.00024 -0.00034 -0.00011 2.05528 A16 2.09024 0.00021 -0.00005 0.00026 0.00020 2.09044 A17 2.12629 -0.00020 -0.00001 -0.00052 -0.00052 2.12577 A18 2.06664 -0.00001 0.00006 0.00023 0.00029 2.06692 A19 2.09501 -0.00023 0.00001 -0.00047 -0.00047 2.09454 A20 2.03753 0.00027 0.00069 0.00015 0.00084 2.03837 A21 2.15053 -0.00004 -0.00063 0.00027 -0.00037 2.15016 A22 2.01063 0.00015 -0.00047 -0.00013 -0.00062 2.01000 A23 1.90856 -0.00026 0.00303 -0.00041 0.00262 1.91118 A24 1.91131 -0.00070 -0.00321 -0.00386 -0.00707 1.90424 A25 1.89361 0.00050 0.00103 0.00462 0.00565 1.89926 A26 1.87848 0.00044 -0.00077 0.00059 -0.00021 1.87827 A27 1.85479 -0.00014 0.00045 -0.00082 -0.00036 1.85443 A28 2.14105 0.00000 0.00012 0.00018 0.00028 2.14133 A29 2.09419 -0.00024 0.00009 -0.00093 -0.00086 2.09332 A30 2.04781 0.00024 -0.00023 0.00093 0.00068 2.04850 A31 2.19496 0.00002 0.00024 0.00037 0.00061 2.19557 A32 1.82131 -0.00019 0.00038 -0.00056 -0.00019 1.82113 A33 1.93840 -0.00001 0.00086 -0.00049 0.00037 1.93877 A34 1.89100 -0.00019 -0.00055 -0.00023 -0.00077 1.89022 A35 1.93600 0.00009 -0.00025 0.00020 -0.00005 1.93596 A36 1.93627 0.00016 -0.00028 0.00050 0.00022 1.93649 A37 1.93732 0.00011 -0.00013 0.00050 0.00037 1.93768 D1 -3.13240 0.00019 -0.00586 -0.00252 -0.00838 -3.14078 D2 0.01945 -0.00011 -0.00611 -0.00904 -0.01515 0.00430 D3 -1.03258 0.00004 -0.00658 -0.00488 -0.01146 -1.04404 D4 2.11927 -0.00026 -0.00683 -0.01141 -0.01823 2.10104 D5 1.05866 0.00015 -0.00683 -0.00366 -0.01049 1.04816 D6 -2.07268 -0.00015 -0.00708 -0.01018 -0.01726 -2.08994 D7 0.02254 -0.00012 0.00086 0.00030 0.00116 0.02370 D8 -3.10311 -0.00004 0.00041 0.00178 0.00219 -3.10092 D9 -3.12874 0.00016 0.00109 0.00647 0.00756 -3.12119 D10 0.02879 0.00024 0.00064 0.00795 0.00858 0.03737 D11 3.11668 0.00010 -0.00117 -0.00205 -0.00321 3.11346 D12 -0.02408 0.00009 -0.00291 0.00233 -0.00058 -0.02466 D13 -0.04094 0.00002 -0.00071 -0.00354 -0.00425 -0.04520 D14 3.10149 0.00001 -0.00245 0.00084 -0.00162 3.09987 D15 -3.13959 0.00007 -0.00199 0.00484 0.00284 -3.13675 D16 0.01968 -0.00003 0.00197 -0.00810 -0.00613 0.01355 D17 0.01713 0.00014 -0.00242 0.00623 0.00381 0.02094 D18 -3.10679 0.00004 0.00154 -0.00671 -0.00515 -3.11194 D19 0.01122 -0.00009 -0.00032 -0.00179 -0.00211 0.00911 D20 -3.12324 -0.00008 -0.00074 0.00223 0.00148 -3.12176 D21 -3.13120 -0.00008 0.00141 -0.00614 -0.00473 -3.13593 D22 0.01752 -0.00006 0.00099 -0.00212 -0.00113 0.01639 D23 0.04008 0.00000 0.00429 0.00421 0.00850 0.04858 D24 -3.08554 0.00008 0.00079 0.00744 0.00823 -3.07731 D25 -3.10840 -0.00001 0.00470 0.00032 0.00502 -3.10338 D26 0.04917 0.00006 0.00120 0.00355 0.00475 0.05392 D27 -0.05908 0.00013 -0.00685 -0.00162 -0.00847 -0.06755 D28 -2.19662 -0.00043 -0.01023 -0.00730 -0.01753 -2.21415 D29 2.06071 0.00027 -0.01069 -0.00390 -0.01458 2.04614 D30 3.06546 0.00006 -0.00310 -0.00507 -0.00818 3.05728 D31 0.92793 -0.00051 -0.00648 -0.01075 -0.01723 0.91069 D32 -1.09793 0.00020 -0.00694 -0.00736 -0.01428 -1.11221 D33 3.09400 0.00022 0.00294 0.00665 0.00959 3.10358 D34 -0.03107 0.00030 -0.00069 0.01000 0.00931 -0.02176 D35 0.03022 -0.00021 0.00600 -0.00374 0.00226 0.03248 D36 -3.12860 -0.00011 0.00214 0.00885 0.01099 -3.11761 D37 2.17574 -0.00005 0.01043 -0.00077 0.00967 2.18541 D38 -0.98308 0.00005 0.00657 0.01182 0.01840 -0.96468 D39 -2.10725 0.00027 0.01108 0.00090 0.01198 -2.09527 D40 1.01711 0.00037 0.00722 0.01349 0.02071 1.03782 D41 -2.68247 -0.00009 0.00252 -0.00604 -0.00352 -2.68599 D42 -0.59547 -0.00010 0.00288 -0.00638 -0.00349 -0.59896 D43 1.53664 -0.00009 0.00291 -0.00622 -0.00331 1.53332 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.033631 0.001800 NO RMS Displacement 0.007694 0.001200 NO Predicted change in Energy=-2.686202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040769 -0.208361 0.040421 2 6 0 0.081557 0.381567 1.428438 3 6 0 1.319751 0.145415 2.294172 4 6 0 2.475342 -0.592358 1.847590 5 6 0 3.605431 -0.779897 2.613142 6 6 0 3.665749 -0.244462 3.911930 7 6 0 2.469719 0.479748 4.487640 8 6 0 1.316757 0.642490 3.554301 9 1 0 0.446532 1.178248 3.923916 10 1 0 2.778874 1.471870 4.845621 11 17 0 1.869623 -0.428956 5.954567 12 8 0 4.780985 -0.391573 4.552452 13 6 0 5.073348 0.122649 5.885827 14 1 0 6.155618 0.238062 5.898999 15 1 0 4.577361 1.079693 6.054878 16 1 0 4.751561 -0.618952 6.616798 17 1 0 4.464950 -1.325454 2.239197 18 1 0 2.461796 -1.024766 0.850842 19 8 0 -0.823292 1.035841 1.901069 20 1 0 -0.907649 0.059723 -0.426651 21 1 0 0.864780 0.171512 -0.577179 22 1 0 0.126788 -1.302368 0.072495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508731 0.000000 3 C 2.615405 1.529178 0.000000 4 C 3.056217 2.618096 1.441920 0.000000 5 C 4.433098 3.894895 2.486418 1.377803 0.000000 6 C 5.303807 4.405233 2.876257 2.408236 1.406122 7 C 5.113809 3.882225 2.499101 2.849439 2.527902 8 C 3.833985 2.472466 1.354628 2.404169 2.854293 9 H 4.143532 2.644866 2.117857 3.400329 3.940951 10 H 5.780167 4.487918 3.224657 3.652582 3.276830 11 Cl 6.194392 4.933556 3.745765 4.154618 3.781707 12 O 6.546880 5.695773 4.167532 3.559857 2.300793 13 C 7.720439 6.697263 5.195189 4.854711 3.698626 14 H 8.480189 7.543256 6.032327 5.536058 4.282119 15 H 7.642869 6.488727 5.062392 4.991544 4.030915 16 H 8.099931 7.051883 5.571954 5.284621 4.167587 17 H 5.065165 4.773404 3.472572 2.156230 1.084546 18 H 2.680424 2.824345 2.181006 1.086585 2.115079 19 O 2.399302 1.212520 2.353725 3.678978 4.839167 20 H 1.090652 2.126844 3.517318 4.128197 5.505741 21 H 1.097601 2.163346 2.907290 3.009471 4.312133 22 H 1.097853 2.162468 2.907763 3.028330 4.339219 6 7 8 9 10 6 C 0.000000 7 C 1.512088 0.000000 8 C 2.536207 1.492290 0.000000 9 H 3.519603 2.213362 1.086712 0.000000 10 H 2.145722 1.099106 2.119708 2.524989 0.000000 11 Cl 2.726256 1.826947 2.686063 2.954968 2.381100 12 O 1.294473 2.470900 3.750529 4.652620 2.750785 13 C 2.452014 2.976798 4.451766 5.135251 2.857803 14 H 3.221912 3.954263 5.392193 6.113800 3.746237 15 H 2.678927 2.694128 4.132260 4.649136 2.202422 16 H 2.938629 3.308664 4.771583 5.386540 3.376404 17 H 2.145996 3.506450 3.938708 5.025384 4.178674 18 H 3.380626 3.935723 3.376321 4.284663 4.721439 19 O 5.082739 4.224158 2.732711 2.392623 4.672912 20 H 6.311242 5.977732 4.597344 4.691730 6.586460 21 H 5.307595 5.321957 4.182730 4.631231 5.895884 22 H 5.327727 5.306484 4.161907 4.592291 6.124760 11 12 13 14 15 11 Cl 0.000000 12 O 3.231617 0.000000 13 C 3.251591 1.458694 0.000000 14 H 4.337943 2.024659 1.088486 0.000000 15 H 3.101279 2.112669 1.091107 1.795421 0.000000 16 H 2.963143 2.077039 1.089880 1.794737 1.797636 17 H 4.619892 2.514589 3.970523 4.324012 4.511850 18 H 5.172394 4.413783 5.786867 6.381452 5.998863 19 O 5.082152 6.362017 7.175136 8.082393 6.813451 20 H 6.976531 7.573353 8.696186 9.483426 8.551952 21 H 6.635811 6.478182 7.712644 8.362910 7.654557 22 H 6.196701 6.523888 7.764918 8.524545 7.827562 16 17 18 19 20 16 H 0.000000 17 H 4.443499 0.000000 18 H 6.217231 2.455722 0.000000 19 O 7.487018 5.801341 4.017571 0.000000 20 H 9.060763 6.155508 3.763145 2.525510 0.000000 21 H 8.214938 4.809793 2.453729 3.120635 1.782319 22 H 8.042605 4.849205 2.476924 3.116658 1.781712 21 22 21 H 0.000000 22 H 1.771732 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.968868 0.772638 -0.294819 2 6 0 -2.943063 -0.239075 0.152878 3 6 0 -1.462520 0.140340 0.103637 4 6 0 -0.984753 1.431946 -0.323711 5 6 0 0.346138 1.788083 -0.339053 6 6 0 1.321742 0.861104 0.068483 7 6 0 0.915061 -0.541236 0.461503 8 6 0 -0.554896 -0.798430 0.464117 9 1 0 -0.888331 -1.788467 0.763432 10 1 0 1.317597 -0.774550 1.457275 11 17 0 1.682673 -1.731909 -0.692101 12 8 0 2.546336 1.279371 0.101389 13 6 0 3.702130 0.501958 0.534469 14 1 0 4.416561 1.248625 0.876344 15 1 0 3.435391 -0.180857 1.342633 16 1 0 4.089815 -0.043171 -0.325979 17 1 0 0.669965 2.775422 -0.649759 18 1 0 -1.710414 2.171793 -0.650377 19 8 0 -3.230377 -1.348093 0.550036 20 1 0 -4.962089 0.334092 -0.191331 21 1 0 -3.915643 1.686908 0.310164 22 1 0 -3.811788 1.058465 -1.343108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5873461 0.4802871 0.3929386 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.9561817375 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000606 -0.000052 0.000419 Ang= -0.08 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.317430860 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044260 -0.000150033 -0.000001345 2 6 0.000129682 -0.000497777 0.000269566 3 6 0.000062799 -0.000250028 -0.000589702 4 6 0.000100091 -0.000000939 -0.000091000 5 6 -0.000307088 -0.000049859 -0.000301174 6 6 0.000224362 -0.000134448 0.001017925 7 6 -0.001035905 -0.000309637 -0.000057644 8 6 0.000633367 0.000600287 0.000920544 9 1 -0.000149228 -0.000215372 -0.000069778 10 1 0.000184947 -0.000326008 0.000203949 11 17 0.000607631 0.000544941 -0.000844592 12 8 -0.000240178 0.000335274 -0.000619134 13 6 0.000064879 0.000091513 0.000482769 14 1 -0.000015067 -0.000050877 -0.000072109 15 1 0.000022765 0.000036202 -0.000031038 16 1 -0.000122428 -0.000072072 -0.000025037 17 1 -0.000039191 -0.000085473 -0.000026987 18 1 0.000074967 0.000020589 0.000011089 19 8 -0.000120777 0.000280430 -0.000095510 20 1 0.000003658 0.000040798 -0.000053749 21 1 -0.000014132 0.000103538 -0.000052900 22 1 -0.000020894 0.000088953 0.000025857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035905 RMS 0.000336621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148639 RMS 0.000188880 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.65D-05 DEPred=-2.69D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.4671D+00 1.9661D-01 Trust test= 1.36D+00 RLast= 6.55D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00301 0.00546 0.00785 0.01030 0.01252 Eigenvalues --- 0.01367 0.01633 0.01889 0.02004 0.02224 Eigenvalues --- 0.02394 0.02778 0.03445 0.04878 0.07211 Eigenvalues --- 0.07343 0.07550 0.10276 0.10818 0.10982 Eigenvalues --- 0.15200 0.15752 0.15996 0.16000 0.16002 Eigenvalues --- 0.16016 0.16041 0.16076 0.16344 0.18042 Eigenvalues --- 0.22204 0.22984 0.23978 0.24609 0.25040 Eigenvalues --- 0.25121 0.25349 0.29038 0.30433 0.31942 Eigenvalues --- 0.33194 0.33517 0.34020 0.34147 0.34230 Eigenvalues --- 0.34382 0.34678 0.34994 0.35033 0.35247 Eigenvalues --- 0.35425 0.39344 0.41053 0.43203 0.44797 Eigenvalues --- 0.47784 0.51818 0.53470 0.68833 0.97387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.54060222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37046 -0.17352 -0.49185 0.29491 Iteration 1 RMS(Cart)= 0.00629307 RMS(Int)= 0.00002971 Iteration 2 RMS(Cart)= 0.00003149 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85109 0.00004 0.00039 -0.00019 0.00020 2.85129 R2 2.06103 0.00003 0.00008 0.00002 0.00010 2.06113 R3 2.07417 0.00005 0.00025 0.00009 0.00034 2.07451 R4 2.07464 -0.00009 -0.00030 -0.00018 -0.00048 2.07416 R5 2.88973 -0.00002 0.00026 -0.00064 -0.00038 2.88934 R6 2.29133 0.00021 0.00001 0.00022 0.00023 2.29156 R7 2.72483 -0.00004 -0.00001 0.00001 -0.00001 2.72483 R8 2.55988 0.00063 0.00202 -0.00152 0.00051 2.56038 R9 2.60367 -0.00016 -0.00057 0.00008 -0.00049 2.60318 R10 2.05335 -0.00002 -0.00023 0.00014 -0.00010 2.05325 R11 2.65719 0.00040 0.00085 -0.00006 0.00079 2.65797 R12 2.04950 0.00002 0.00011 0.00002 0.00013 2.04963 R13 2.85743 -0.00032 0.00149 -0.00061 0.00089 2.85833 R14 2.44620 -0.00042 0.00008 -0.00113 -0.00105 2.44515 R15 2.82002 -0.00052 -0.00004 -0.00157 -0.00160 2.81842 R16 2.07701 -0.00018 -0.00122 0.00011 -0.00111 2.07590 R17 3.45243 -0.00115 -0.00346 -0.00167 -0.00513 3.44730 R18 2.05359 -0.00001 -0.00017 0.00018 0.00002 2.05360 R19 2.75653 0.00031 -0.00012 0.00082 0.00070 2.75723 R20 2.05694 -0.00002 0.00008 -0.00016 -0.00008 2.05686 R21 2.06189 0.00001 0.00003 0.00011 0.00014 2.06203 R22 2.05957 0.00007 0.00028 -0.00016 0.00012 2.05969 A1 1.89799 0.00002 0.00032 -0.00053 -0.00021 1.89777 A2 1.94125 -0.00002 -0.00188 0.00013 -0.00175 1.93950 A3 1.93975 -0.00002 0.00190 -0.00006 0.00184 1.94159 A4 1.90371 -0.00006 -0.00051 -0.00056 -0.00108 1.90263 A5 1.90243 0.00002 -0.00034 0.00071 0.00037 1.90279 A6 1.87811 0.00006 0.00049 0.00033 0.00082 1.87893 A7 2.07413 0.00013 0.00061 -0.00011 0.00050 2.07463 A8 2.15246 -0.00019 -0.00046 -0.00023 -0.00070 2.15177 A9 2.05658 0.00006 -0.00013 0.00033 0.00020 2.05678 A10 2.15627 0.00009 0.00016 0.00034 0.00050 2.15677 A11 2.05804 -0.00009 0.00003 -0.00087 -0.00085 2.05719 A12 2.06875 -0.00001 -0.00024 0.00054 0.00033 2.06909 A13 2.15903 -0.00013 -0.00034 -0.00006 -0.00038 2.15865 A14 2.06887 0.00013 0.00037 0.00027 0.00062 2.06949 A15 2.05528 0.00000 -0.00002 -0.00021 -0.00024 2.05504 A16 2.09044 0.00009 0.00106 -0.00067 0.00042 2.09087 A17 2.12577 -0.00010 -0.00099 0.00036 -0.00064 2.12513 A18 2.06692 0.00002 -0.00007 0.00030 0.00022 2.06714 A19 2.09454 -0.00006 -0.00074 -0.00018 -0.00083 2.09370 A20 2.03837 0.00015 0.00015 0.00020 0.00035 2.03873 A21 2.15016 -0.00009 0.00047 -0.00002 0.00046 2.15062 A22 2.01000 0.00017 -0.00050 0.00076 0.00037 2.01038 A23 1.91118 -0.00021 -0.00026 -0.00121 -0.00151 1.90967 A24 1.90424 -0.00035 -0.00299 -0.00035 -0.00331 1.90093 A25 1.89926 0.00022 0.00282 0.00102 0.00388 1.90314 A26 1.87827 0.00026 0.00094 0.00053 0.00148 1.87975 A27 1.85443 -0.00010 -0.00010 -0.00086 -0.00100 1.85343 A28 2.14133 -0.00005 0.00036 -0.00048 -0.00010 2.14124 A29 2.09332 -0.00014 -0.00067 -0.00067 -0.00139 2.09193 A30 2.04850 0.00019 0.00032 0.00108 0.00136 2.04985 A31 2.19557 -0.00007 0.00185 -0.00101 0.00083 2.19640 A32 1.82113 -0.00010 -0.00090 0.00024 -0.00066 1.82047 A33 1.93877 0.00001 0.00077 -0.00107 -0.00029 1.93848 A34 1.89022 -0.00014 -0.00091 0.00046 -0.00045 1.88977 A35 1.93596 0.00005 0.00004 0.00011 0.00015 1.93611 A36 1.93649 0.00011 0.00039 0.00026 0.00065 1.93714 A37 1.93768 0.00005 0.00050 0.00001 0.00051 1.93819 D1 -3.14078 0.00009 -0.00160 -0.00262 -0.00423 3.13818 D2 0.00430 -0.00004 -0.00541 -0.00314 -0.00855 -0.00425 D3 -1.04404 0.00001 -0.00320 -0.00358 -0.00677 -1.05082 D4 2.10104 -0.00011 -0.00700 -0.00410 -0.01110 2.08995 D5 1.04816 0.00006 -0.00255 -0.00312 -0.00568 1.04249 D6 -2.08994 -0.00006 -0.00635 -0.00364 -0.01000 -2.09994 D7 0.02370 -0.00002 -0.00072 0.00675 0.00602 0.02972 D8 -3.10092 0.00001 0.00153 0.00550 0.00703 -3.09389 D9 -3.12119 0.00009 0.00287 0.00724 0.01010 -3.11109 D10 0.03737 0.00012 0.00512 0.00599 0.01112 0.04849 D11 3.11346 0.00009 0.00226 0.00041 0.00267 3.11613 D12 -0.02466 0.00005 0.00127 0.00115 0.00242 -0.02224 D13 -0.04520 0.00005 0.00000 0.00165 0.00164 -0.04356 D14 3.09987 0.00002 -0.00099 0.00238 0.00139 3.10126 D15 -3.13675 -0.00007 -0.00143 -0.00359 -0.00502 3.14141 D16 0.01355 0.00007 -0.00012 0.00617 0.00605 0.01960 D17 0.02094 -0.00004 0.00069 -0.00477 -0.00407 0.01687 D18 -3.11194 0.00010 0.00200 0.00499 0.00701 -3.10493 D19 0.00911 -0.00003 -0.00138 0.00048 -0.00091 0.00820 D20 -3.12176 -0.00006 -0.00241 0.00088 -0.00151 -3.12327 D21 -3.13593 0.00001 -0.00040 -0.00025 -0.00066 -3.13659 D22 0.01639 -0.00002 -0.00143 0.00015 -0.00126 0.01512 D23 0.04858 -0.00001 0.00201 0.00046 0.00247 0.05105 D24 -3.07731 0.00001 0.00299 0.00105 0.00409 -3.07322 D25 -3.10338 0.00002 0.00300 0.00007 0.00305 -3.10033 D26 0.05392 0.00004 0.00398 0.00066 0.00467 0.05859 D27 -0.06755 0.00001 -0.00130 -0.00325 -0.00454 -0.07209 D28 -2.21415 -0.00023 -0.00458 -0.00420 -0.00875 -2.22289 D29 2.04614 0.00020 -0.00254 -0.00231 -0.00486 2.04127 D30 3.05728 0.00000 -0.00241 -0.00388 -0.00626 3.05102 D31 0.91069 -0.00025 -0.00569 -0.00483 -0.01048 0.90022 D32 -1.11221 0.00018 -0.00366 -0.00294 -0.00659 -1.11880 D33 3.10358 0.00012 0.00431 0.00391 0.00822 3.11181 D34 -0.02176 0.00014 0.00539 0.00452 0.00991 -0.01185 D35 0.03248 0.00001 -0.00007 0.00553 0.00548 0.03796 D36 -3.11761 -0.00013 -0.00136 -0.00400 -0.00536 -3.12298 D37 2.18541 0.00003 0.00150 0.00528 0.00682 2.19223 D38 -0.96468 -0.00011 0.00021 -0.00425 -0.00402 -0.96871 D39 -2.09527 0.00016 0.00329 0.00507 0.00839 -2.08688 D40 1.03782 0.00002 0.00200 -0.00446 -0.00245 1.03537 D41 -2.68599 -0.00010 -0.00731 -0.00506 -0.01236 -2.69835 D42 -0.59896 -0.00009 -0.00738 -0.00534 -0.01272 -0.61168 D43 1.53332 -0.00010 -0.00687 -0.00570 -0.01257 1.52076 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.022092 0.001800 NO RMS Displacement 0.006291 0.001200 NO Predicted change in Energy=-1.374879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037035 -0.214116 0.043046 2 6 0 0.083188 0.383891 1.427550 3 6 0 1.322248 0.149195 2.292080 4 6 0 2.477870 -0.588679 1.845759 5 6 0 3.606941 -0.776859 2.612186 6 6 0 3.667082 -0.241289 3.911377 7 6 0 2.469272 0.481214 4.486773 8 6 0 1.318977 0.647308 3.552087 9 1 0 0.445349 1.177228 3.922116 10 1 0 2.779802 1.469561 4.852126 11 17 0 1.870490 -0.435488 5.945864 12 8 0 4.782751 -0.384983 4.550797 13 6 0 5.072433 0.121445 5.888137 14 1 0 6.155148 0.231608 5.905307 15 1 0 4.580295 1.080125 6.059630 16 1 0 4.744133 -0.622517 6.613888 17 1 0 4.465901 -1.323724 2.238669 18 1 0 2.465369 -1.020805 0.848933 19 8 0 -0.817046 1.047532 1.896223 20 1 0 -0.913561 0.050851 -0.421486 21 1 0 0.857512 0.165754 -0.579562 22 1 0 0.125163 -1.307580 0.078965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508838 0.000000 3 C 2.615707 1.528975 0.000000 4 C 3.057408 2.618261 1.441916 0.000000 5 C 4.434116 3.894552 2.485933 1.377542 0.000000 6 C 5.304900 4.405059 2.876256 2.408668 1.406539 7 C 5.113312 3.880942 2.498514 2.849508 2.528065 8 C 3.833900 2.471886 1.354896 2.404631 2.854198 9 H 4.141224 2.642613 2.117267 3.400121 3.940816 10 H 5.786604 4.492007 3.228260 3.655920 3.278398 11 Cl 6.184967 4.927574 3.740662 4.147678 3.774282 12 O 6.547582 5.694886 4.166801 3.559663 2.300937 13 C 7.722235 6.697632 5.195794 4.855600 3.699524 14 H 8.485050 7.546005 6.034826 5.538518 4.284276 15 H 7.649545 6.493449 5.067142 4.996179 4.034933 16 H 8.093177 7.045237 5.566224 5.279408 4.163010 17 H 5.066245 4.773053 3.472016 2.155676 1.084615 18 H 2.682723 2.825376 2.181353 1.086532 2.114653 19 O 2.399057 1.212640 2.353783 3.679158 4.838663 20 H 1.090702 2.126819 3.517379 4.129310 5.506651 21 H 1.097782 2.162327 2.909052 3.012792 4.316843 22 H 1.097598 2.163682 2.907419 3.028797 4.338392 6 7 8 9 10 6 C 0.000000 7 C 1.512561 0.000000 8 C 2.536197 1.491443 0.000000 9 H 3.520209 2.213490 1.086721 0.000000 10 H 2.144594 1.098518 2.121370 2.529831 0.000000 11 Cl 2.721138 1.824234 2.684545 2.954223 2.377461 12 O 1.293918 2.471150 3.749771 4.652827 2.746260 13 C 2.452380 2.978205 4.452201 5.137102 2.854276 14 H 3.223331 3.957301 5.394349 6.117929 3.746289 15 H 2.682365 2.699813 4.136580 4.655767 2.202613 16 H 2.934099 3.304215 4.766421 5.381845 3.367372 17 H 2.146562 3.506893 3.938676 5.025296 4.180375 18 H 3.380877 3.935728 3.376960 4.284424 4.725076 19 O 5.082255 4.222742 2.732153 2.390545 4.674696 20 H 6.312000 5.976602 4.596658 4.688522 6.592772 21 H 5.312994 5.325884 4.185137 4.632285 5.907482 22 H 5.326307 5.303150 4.160452 4.587658 6.127209 11 12 13 14 15 11 Cl 0.000000 12 O 3.229555 0.000000 13 C 3.250530 1.459063 0.000000 14 H 4.336468 2.024440 1.088441 0.000000 15 H 3.106939 2.112844 1.091182 1.795539 0.000000 16 H 2.956190 2.077080 1.089942 1.795155 1.798064 17 H 4.611770 2.515465 3.971778 4.326298 4.515675 18 H 5.164802 4.413426 5.787495 6.383567 6.003181 19 O 5.081514 6.360550 7.174885 8.083934 6.816620 20 H 6.966391 7.573739 8.697612 9.488289 8.558430 21 H 6.630898 6.483163 7.720017 8.373937 7.666424 22 H 6.182816 6.522391 7.762994 8.525027 7.830561 16 17 18 19 20 16 H 0.000000 17 H 4.439780 0.000000 18 H 6.211772 2.454640 0.000000 19 O 7.481453 5.800832 4.018592 0.000000 20 H 9.053144 6.156662 3.765578 2.524770 0.000000 21 H 8.214190 4.814711 2.456364 3.116278 1.781822 22 H 8.031775 4.848359 2.480252 3.120375 1.781778 21 22 21 H 0.000000 22 H 1.772204 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967359 0.770155 -0.304552 2 6 0 -2.942061 -0.237767 0.153104 3 6 0 -1.461680 0.141734 0.106037 4 6 0 -0.982670 1.432792 -0.321561 5 6 0 0.348494 1.786871 -0.337421 6 6 0 1.323505 0.858916 0.070752 7 6 0 0.914453 -0.543753 0.461950 8 6 0 -0.555163 -0.797907 0.468040 9 1 0 -0.890893 -1.789072 0.761026 10 1 0 1.323158 -0.780094 1.453839 11 17 0 1.677254 -1.727344 -0.697825 12 8 0 2.547585 1.276645 0.107531 13 6 0 3.704450 0.495771 0.532693 14 1 0 4.422911 1.240916 0.869259 15 1 0 3.441206 -0.185860 1.343099 16 1 0 4.084054 -0.050572 -0.330663 17 1 0 0.673140 2.773528 -0.649676 18 1 0 -1.707105 2.173788 -0.648168 19 8 0 -3.230845 -1.342668 0.560895 20 1 0 -4.960225 0.329757 -0.205068 21 1 0 -3.919826 1.685269 0.299956 22 1 0 -3.805470 1.054506 -1.352244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5899509 0.4802481 0.3934150 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1815252724 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000376 -0.000113 0.000383 Ang= -0.06 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.317446503 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037520 0.000018044 -0.000018090 2 6 0.000119616 -0.000060505 -0.000035005 3 6 -0.000010633 -0.000065961 -0.000325592 4 6 0.000021535 0.000047127 -0.000044226 5 6 0.000000222 -0.000117718 -0.000119810 6 6 -0.000284915 0.000151911 0.000206771 7 6 0.000116966 -0.000322545 -0.000234967 8 6 0.000038720 -0.000049800 0.000557443 9 1 0.000031395 0.000091405 -0.000067049 10 1 0.000094978 0.000127144 0.000077639 11 17 -0.000018407 0.000022914 0.000036852 12 8 0.000057455 0.000074809 -0.000260660 13 6 0.000009637 0.000060147 0.000298658 14 1 -0.000025727 -0.000026398 -0.000026633 15 1 0.000019732 0.000014562 -0.000031612 16 1 -0.000054018 0.000012814 -0.000017911 17 1 -0.000012764 0.000016535 0.000002374 18 1 -0.000008585 -0.000021752 -0.000011964 19 8 -0.000079832 0.000027047 0.000008107 20 1 0.000009322 0.000021474 -0.000014963 21 1 -0.000035243 -0.000011439 -0.000029097 22 1 0.000048067 -0.000009818 0.000049733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557443 RMS 0.000125499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388416 RMS 0.000072926 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.56D-05 DEPred=-1.37D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.4671D+00 1.3883D-01 Trust test= 1.14D+00 RLast= 4.63D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00294 0.00536 0.00687 0.00940 0.01357 Eigenvalues --- 0.01408 0.01662 0.01905 0.01987 0.02225 Eigenvalues --- 0.02370 0.02784 0.03715 0.04945 0.07185 Eigenvalues --- 0.07349 0.07470 0.10276 0.10631 0.10825 Eigenvalues --- 0.15035 0.15824 0.15955 0.15998 0.16005 Eigenvalues --- 0.16013 0.16039 0.16138 0.16417 0.18687 Eigenvalues --- 0.22249 0.22895 0.23983 0.24621 0.25057 Eigenvalues --- 0.25153 0.25340 0.29575 0.30414 0.31958 Eigenvalues --- 0.33266 0.33794 0.34036 0.34131 0.34237 Eigenvalues --- 0.34670 0.34879 0.34896 0.35069 0.35270 Eigenvalues --- 0.35477 0.39346 0.41064 0.43195 0.44196 Eigenvalues --- 0.47593 0.50282 0.53496 0.67017 0.97276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.07421219D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90434 0.25769 -0.17949 -0.03830 0.05576 Iteration 1 RMS(Cart)= 0.00192079 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85129 0.00000 0.00011 -0.00009 0.00001 2.85130 R2 2.06113 0.00000 0.00001 0.00001 0.00002 2.06115 R3 2.07451 -0.00001 0.00003 -0.00003 0.00000 2.07451 R4 2.07416 0.00001 -0.00005 0.00002 -0.00002 2.07414 R5 2.88934 0.00000 0.00003 -0.00011 -0.00007 2.88927 R6 2.29156 0.00008 0.00001 0.00009 0.00010 2.29166 R7 2.72483 -0.00001 -0.00006 0.00004 -0.00003 2.72480 R8 2.56038 0.00039 0.00042 0.00037 0.00079 2.56118 R9 2.60318 -0.00001 -0.00013 0.00008 -0.00005 2.60312 R10 2.05325 0.00002 -0.00006 0.00009 0.00004 2.05329 R11 2.65797 0.00016 0.00015 0.00030 0.00045 2.65842 R12 2.04963 -0.00002 0.00003 -0.00007 -0.00003 2.04959 R13 2.85833 -0.00031 0.00012 -0.00051 -0.00039 2.85794 R14 2.44515 -0.00003 -0.00006 -0.00001 -0.00007 2.44508 R15 2.81842 -0.00011 -0.00004 -0.00048 -0.00052 2.81789 R16 2.07590 0.00017 -0.00003 0.00034 0.00031 2.07621 R17 3.44730 0.00002 -0.00058 -0.00026 -0.00084 3.44646 R18 2.05360 0.00000 -0.00003 0.00001 -0.00002 2.05358 R19 2.75723 0.00021 0.00005 0.00057 0.00062 2.75785 R20 2.05686 -0.00003 0.00001 -0.00010 -0.00008 2.05677 R21 2.06203 0.00000 0.00002 0.00000 0.00002 2.06205 R22 2.05969 0.00000 0.00005 -0.00010 -0.00005 2.05965 A1 1.89777 0.00001 0.00004 0.00001 0.00005 1.89783 A2 1.93950 0.00006 -0.00014 0.00032 0.00018 1.93969 A3 1.94159 -0.00008 0.00019 -0.00052 -0.00033 1.94126 A4 1.90263 -0.00004 -0.00007 -0.00024 -0.00031 1.90232 A5 1.90279 0.00005 -0.00016 0.00051 0.00036 1.90315 A6 1.87893 0.00000 0.00013 -0.00008 0.00005 1.87898 A7 2.07463 0.00001 0.00022 -0.00015 0.00007 2.07470 A8 2.15177 -0.00004 -0.00012 -0.00011 -0.00023 2.15154 A9 2.05678 0.00003 -0.00010 0.00026 0.00016 2.05694 A10 2.15677 -0.00005 0.00016 -0.00028 -0.00012 2.15666 A11 2.05719 0.00007 -0.00010 0.00020 0.00009 2.05728 A12 2.06909 -0.00003 -0.00007 0.00007 0.00001 2.06910 A13 2.15865 -0.00005 -0.00011 -0.00006 -0.00016 2.15849 A14 2.06949 0.00002 0.00017 -0.00006 0.00011 2.06960 A15 2.05504 0.00003 -0.00006 0.00012 0.00006 2.05510 A16 2.09087 -0.00002 0.00026 -0.00025 0.00002 2.09089 A17 2.12513 0.00001 -0.00023 0.00016 -0.00007 2.12506 A18 2.06714 0.00001 -0.00004 0.00008 0.00004 2.06718 A19 2.09370 0.00011 -0.00015 0.00016 0.00004 2.09374 A20 2.03873 0.00008 -0.00015 0.00028 0.00013 2.03886 A21 2.15062 -0.00019 0.00025 -0.00044 -0.00019 2.15042 A22 2.01038 0.00001 -0.00006 0.00015 0.00013 2.01051 A23 1.90967 -0.00006 -0.00068 -0.00033 -0.00102 1.90865 A24 1.90093 0.00005 0.00006 0.00045 0.00052 1.90145 A25 1.90314 0.00003 0.00042 -0.00003 0.00039 1.90353 A26 1.87975 -0.00001 0.00032 -0.00007 0.00026 1.88001 A27 1.85343 -0.00002 -0.00009 -0.00018 -0.00029 1.85314 A28 2.14124 -0.00002 0.00008 -0.00015 -0.00005 2.14119 A29 2.09193 -0.00002 -0.00012 -0.00023 -0.00036 2.09157 A30 2.04985 0.00004 0.00007 0.00039 0.00046 2.05031 A31 2.19640 -0.00020 0.00036 -0.00051 -0.00014 2.19626 A32 1.82047 -0.00004 -0.00030 -0.00009 -0.00038 1.82008 A33 1.93848 -0.00003 -0.00001 -0.00025 -0.00026 1.93821 A34 1.88977 -0.00002 -0.00008 0.00005 -0.00003 1.88974 A35 1.93611 0.00002 0.00007 0.00001 0.00008 1.93619 A36 1.93714 0.00005 0.00014 0.00022 0.00036 1.93750 A37 1.93819 0.00002 0.00014 0.00005 0.00020 1.93839 D1 3.13818 -0.00002 0.00123 -0.00299 -0.00176 3.13642 D2 -0.00425 0.00001 0.00029 -0.00198 -0.00169 -0.00594 D3 -1.05082 -0.00002 0.00108 -0.00307 -0.00200 -1.05281 D4 2.08995 0.00001 0.00014 -0.00207 -0.00193 2.08802 D5 1.04249 -0.00003 0.00128 -0.00331 -0.00203 1.04046 D6 -2.09994 -0.00001 0.00034 -0.00231 -0.00197 -2.10190 D7 0.02972 0.00001 -0.00095 0.00172 0.00077 0.03050 D8 -3.09389 0.00001 -0.00026 0.00207 0.00181 -3.09208 D9 -3.11109 -0.00001 -0.00006 0.00077 0.00071 -3.11037 D10 0.04849 -0.00001 0.00063 0.00112 0.00175 0.05024 D11 3.11613 0.00000 0.00047 0.00072 0.00119 3.11732 D12 -0.02224 0.00000 0.00095 -0.00049 0.00046 -0.02177 D13 -0.04356 0.00000 -0.00023 0.00037 0.00015 -0.04341 D14 3.10126 -0.00001 0.00026 -0.00083 -0.00058 3.10068 D15 3.14141 0.00000 0.00091 -0.00111 -0.00020 3.14121 D16 0.01960 -0.00006 -0.00162 -0.00185 -0.00347 0.01614 D17 0.01687 0.00001 0.00156 -0.00078 0.00078 0.01766 D18 -3.10493 -0.00006 -0.00098 -0.00152 -0.00249 -3.10742 D19 0.00820 -0.00001 -0.00031 -0.00072 -0.00104 0.00716 D20 -3.12327 0.00001 -0.00015 0.00003 -0.00012 -3.12339 D21 -3.13659 0.00000 -0.00079 0.00047 -0.00032 -3.13691 D22 0.01512 0.00002 -0.00062 0.00122 0.00060 0.01573 D23 0.05105 0.00002 -0.00046 0.00144 0.00098 0.05203 D24 -3.07322 0.00003 0.00068 0.00160 0.00229 -3.07092 D25 -3.10033 0.00000 -0.00063 0.00072 0.00009 -3.10024 D26 0.05859 0.00001 0.00052 0.00087 0.00140 0.05999 D27 -0.07209 -0.00002 0.00163 -0.00176 -0.00013 -0.07221 D28 -2.22289 -0.00002 0.00162 -0.00156 0.00007 -2.22282 D29 2.04127 0.00002 0.00211 -0.00141 0.00069 2.04196 D30 3.05102 -0.00002 0.00038 -0.00192 -0.00152 3.04950 D31 0.90022 -0.00003 0.00037 -0.00172 -0.00133 0.89889 D32 -1.11880 0.00001 0.00086 -0.00157 -0.00071 -1.11951 D33 3.11181 0.00000 0.00006 0.00010 0.00016 3.11197 D34 -0.01185 0.00000 0.00127 0.00025 0.00152 -0.01033 D35 0.03796 0.00000 -0.00223 0.00145 -0.00077 0.03718 D36 -3.12298 0.00006 0.00025 0.00217 0.00242 -3.12056 D37 2.19223 -0.00004 -0.00282 0.00110 -0.00172 2.19051 D38 -0.96871 0.00002 -0.00034 0.00181 0.00147 -0.96723 D39 -2.08688 -0.00006 -0.00255 0.00082 -0.00172 -2.08860 D40 1.03537 0.00000 -0.00008 0.00154 0.00146 1.03684 D41 -2.69835 -0.00005 -0.00170 -0.00473 -0.00643 -2.70479 D42 -0.61168 -0.00007 -0.00179 -0.00490 -0.00670 -0.61838 D43 1.52076 -0.00008 -0.00167 -0.00497 -0.00664 1.51412 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009467 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-1.893939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036777 -0.214366 0.043219 2 6 0 0.083374 0.384017 1.427553 3 6 0 1.322565 0.149474 2.291869 4 6 0 2.478312 -0.587874 1.845054 5 6 0 3.606937 -0.777019 2.611850 6 6 0 3.666897 -0.241942 3.911510 7 6 0 2.469042 0.479828 4.487192 8 6 0 1.318862 0.646226 3.552862 9 1 0 0.445832 1.177669 3.922085 10 1 0 2.780363 1.468057 4.852680 11 17 0 1.870740 -0.436242 5.946322 12 8 0 4.782995 -0.384174 4.550431 13 6 0 5.072177 0.122106 5.888293 14 1 0 6.155283 0.227613 5.907166 15 1 0 4.583809 1.083081 6.057766 16 1 0 4.739123 -0.619871 6.613873 17 1 0 4.466010 -1.323509 2.238096 18 1 0 2.466030 -1.019309 0.847903 19 8 0 -0.816868 1.047836 1.896101 20 1 0 -0.914660 0.049051 -0.420503 21 1 0 0.855876 0.166664 -0.580495 22 1 0 0.126876 -1.307640 0.079634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508845 0.000000 3 C 2.615732 1.528936 0.000000 4 C 3.057321 2.618130 1.441901 0.000000 5 C 4.434014 3.894362 2.485786 1.377514 0.000000 6 C 5.304923 4.404941 2.876167 2.408868 1.406776 7 C 5.113386 3.880977 2.498598 2.849731 2.528117 8 C 3.834313 2.472271 1.355316 2.404982 2.854193 9 H 4.141339 2.642717 2.117416 3.400320 3.940825 10 H 5.786944 4.492259 3.228249 3.655667 3.277943 11 Cl 6.185408 4.928161 3.741469 4.148800 3.774813 12 O 6.547548 5.694640 4.166589 3.559792 2.301203 13 C 7.722264 6.697384 5.195634 4.855923 3.700059 14 H 8.486302 7.547149 6.035863 5.539484 4.285144 15 H 7.650728 6.494727 5.068464 4.997214 4.035913 16 H 8.090116 7.041428 5.562777 5.277682 4.162058 17 H 5.066142 4.772853 3.471861 2.155594 1.084597 18 H 2.682671 2.825308 2.181422 1.086553 2.114682 19 O 2.398964 1.212694 2.353903 3.679180 4.838640 20 H 1.090715 2.126872 3.517416 4.129247 5.506577 21 H 1.097783 2.162465 2.910080 3.014118 4.318557 22 H 1.097585 2.163442 2.906343 3.027213 4.336415 6 7 8 9 10 6 C 0.000000 7 C 1.512355 0.000000 8 C 2.535890 1.491166 0.000000 9 H 3.520038 2.213528 1.086710 0.000000 10 H 2.143791 1.098681 2.121537 2.529895 0.000000 11 Cl 2.721101 1.823789 2.684205 2.955098 2.376935 12 O 1.293880 2.470805 3.749278 4.652435 2.744567 13 C 2.452553 2.977812 4.451552 5.136463 2.852453 14 H 3.224157 3.958321 5.395271 6.118903 3.747095 15 H 2.683809 2.702380 4.138269 4.657567 2.202920 16 H 2.931768 3.299299 4.761405 5.376729 3.361247 17 H 2.146785 3.506899 3.938656 5.025290 4.179748 18 H 3.381134 3.935968 3.377396 4.284683 4.724831 19 O 5.082278 4.222984 2.732671 2.390791 4.675256 20 H 6.312026 5.976661 4.597050 4.688581 6.593424 21 H 5.314781 5.327459 4.186762 4.632871 5.909032 22 H 5.324540 5.301636 4.159536 4.587257 6.125966 11 12 13 14 15 11 Cl 0.000000 12 O 3.229931 0.000000 13 C 3.250280 1.459391 0.000000 14 H 4.335844 2.024398 1.088396 0.000000 15 H 3.111512 2.112953 1.091191 1.795560 0.000000 16 H 2.950757 2.077323 1.089917 1.795319 1.798172 17 H 4.612333 2.515894 3.972553 4.326857 4.516130 18 H 5.166064 4.413665 5.787950 6.384476 6.003974 19 O 5.082324 6.360392 7.174638 8.085313 6.818212 20 H 6.966378 7.573714 8.697612 9.489750 8.559810 21 H 6.632705 6.484757 7.721683 8.377181 7.668364 22 H 6.182105 6.520756 7.761488 8.524014 7.830572 16 17 18 19 20 16 H 0.000000 17 H 4.440396 0.000000 18 H 6.210709 2.454607 0.000000 19 O 7.477142 5.800779 4.018610 0.000000 20 H 9.049594 6.156597 3.765543 2.524636 0.000000 21 H 8.213231 4.816444 2.457528 3.115776 1.781637 22 H 8.027585 4.846369 2.478914 3.120652 1.782006 21 22 21 H 0.000000 22 H 1.772226 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967553 0.769367 -0.305082 2 6 0 -2.942022 -0.237950 0.153406 3 6 0 -1.461765 0.141888 0.106439 4 6 0 -0.983203 1.433150 -0.320993 5 6 0 0.347977 1.787011 -0.338016 6 6 0 1.323340 0.858963 0.069922 7 6 0 0.914661 -0.543674 0.460828 8 6 0 -0.554609 -0.798194 0.467262 9 1 0 -0.890559 -1.788675 0.762257 10 1 0 1.324003 -0.779134 1.452845 11 17 0 1.677906 -1.727394 -0.697824 12 8 0 2.547183 1.277140 0.108147 13 6 0 3.704192 0.495857 0.533290 14 1 0 4.424430 1.241391 0.865015 15 1 0 3.441811 -0.182000 1.347147 16 1 0 4.080469 -0.054496 -0.328944 17 1 0 0.672398 2.773750 -0.650181 18 1 0 -1.707854 2.174179 -0.647112 19 8 0 -3.230813 -1.342708 0.561743 20 1 0 -4.960214 0.328109 -0.207234 21 1 0 -3.921943 1.684159 0.300063 22 1 0 -3.804016 1.054440 -1.352308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5897245 0.4802280 0.3933941 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1706226626 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000002 -0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.317448607 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021101 0.000001125 -0.000003000 2 6 0.000067676 0.000074827 -0.000051746 3 6 -0.000062284 -0.000012426 0.000060552 4 6 -0.000038497 -0.000050534 0.000038116 5 6 0.000059792 -0.000041459 0.000019555 6 6 -0.000229979 0.000115033 -0.000027795 7 6 0.000239793 -0.000154400 -0.000166382 8 6 0.000021872 0.000059245 -0.000047204 9 1 -0.000019698 -0.000028687 0.000006439 10 1 0.000008373 0.000092366 0.000012977 11 17 -0.000080686 -0.000080142 0.000157277 12 8 0.000089881 0.000041487 -0.000143914 13 6 -0.000021444 -0.000049020 0.000162717 14 1 -0.000017337 -0.000014285 -0.000010035 15 1 0.000004963 0.000024286 -0.000042030 16 1 -0.000023245 0.000032490 0.000008099 17 1 0.000007276 0.000019527 0.000007226 18 1 0.000002839 0.000013973 -0.000008724 19 8 -0.000010488 -0.000014628 0.000022918 20 1 0.000006985 -0.000000204 0.000005866 21 1 -0.000011402 -0.000011571 -0.000006655 22 1 0.000026711 -0.000017002 0.000005739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239793 RMS 0.000070662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192894 RMS 0.000040691 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.10D-06 DEPred=-1.89D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.4671D+00 4.4444D-02 Trust test= 1.11D+00 RLast= 1.48D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00290 0.00472 0.00542 0.00905 0.01365 Eigenvalues --- 0.01495 0.01842 0.01908 0.02124 0.02345 Eigenvalues --- 0.02441 0.02804 0.03648 0.04908 0.07178 Eigenvalues --- 0.07277 0.07439 0.10269 0.10757 0.11084 Eigenvalues --- 0.14944 0.15730 0.15915 0.16000 0.16010 Eigenvalues --- 0.16018 0.16051 0.16091 0.16372 0.18496 Eigenvalues --- 0.22370 0.22843 0.23995 0.24587 0.25064 Eigenvalues --- 0.25254 0.25546 0.29056 0.30390 0.31961 Eigenvalues --- 0.33240 0.33820 0.34004 0.34097 0.34220 Eigenvalues --- 0.34287 0.34680 0.34964 0.35034 0.35411 Eigenvalues --- 0.35823 0.38416 0.41153 0.43294 0.45217 Eigenvalues --- 0.47910 0.51383 0.56021 0.65983 0.97287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.83486323D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30437 -0.24100 -0.10489 0.03704 0.00447 Iteration 1 RMS(Cart)= 0.00245196 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 0.00000 0.00000 0.00005 0.00005 2.85136 R2 2.06115 -0.00001 0.00001 -0.00002 -0.00001 2.06114 R3 2.07451 -0.00001 0.00000 0.00000 0.00000 2.07451 R4 2.07414 0.00002 -0.00002 0.00003 0.00001 2.07415 R5 2.88927 -0.00002 -0.00004 -0.00011 -0.00015 2.88912 R6 2.29166 0.00001 0.00005 0.00002 0.00007 2.29173 R7 2.72480 0.00001 -0.00003 0.00004 0.00001 2.72481 R8 2.56118 -0.00004 0.00030 -0.00016 0.00014 2.56132 R9 2.60312 0.00001 -0.00003 0.00000 -0.00003 2.60310 R10 2.05329 0.00000 0.00002 -0.00002 0.00000 2.05329 R11 2.65842 -0.00004 0.00019 -0.00007 0.00012 2.65854 R12 2.04959 -0.00001 -0.00001 -0.00002 -0.00002 2.04957 R13 2.85794 -0.00018 -0.00018 -0.00033 -0.00052 2.85742 R14 2.44508 0.00001 -0.00006 0.00010 0.00004 2.44512 R15 2.81789 0.00001 -0.00027 -0.00001 -0.00028 2.81762 R16 2.07621 0.00009 0.00014 0.00019 0.00033 2.07653 R17 3.44646 0.00019 -0.00041 0.00006 -0.00034 3.44612 R18 2.05358 0.00000 -0.00001 0.00000 -0.00001 2.05357 R19 2.75785 0.00009 0.00028 0.00030 0.00058 2.75843 R20 2.05677 -0.00002 -0.00003 -0.00006 -0.00009 2.05668 R21 2.06205 0.00001 0.00001 0.00005 0.00006 2.06211 R22 2.05965 -0.00001 -0.00002 -0.00004 -0.00006 2.05958 A1 1.89783 -0.00001 0.00000 0.00001 0.00001 1.89783 A2 1.93969 0.00002 0.00010 0.00007 0.00017 1.93985 A3 1.94126 -0.00001 -0.00015 -0.00004 -0.00018 1.94108 A4 1.90232 -0.00001 -0.00012 -0.00011 -0.00023 1.90209 A5 1.90315 0.00001 0.00012 0.00016 0.00028 1.90343 A6 1.87898 -0.00001 0.00005 -0.00009 -0.00004 1.87894 A7 2.07470 0.00000 0.00004 0.00006 0.00011 2.07481 A8 2.15154 0.00001 -0.00011 0.00004 -0.00007 2.15147 A9 2.05694 -0.00002 0.00007 -0.00010 -0.00003 2.05691 A10 2.15666 -0.00001 -0.00001 -0.00005 -0.00005 2.15660 A11 2.05728 0.00002 -0.00002 0.00005 0.00003 2.05731 A12 2.06910 -0.00001 0.00002 0.00001 0.00002 2.06912 A13 2.15849 0.00000 -0.00008 0.00002 -0.00006 2.15843 A14 2.06960 0.00000 0.00008 -0.00004 0.00003 2.06963 A15 2.05510 0.00001 0.00000 0.00002 0.00002 2.05512 A16 2.09089 -0.00005 0.00003 -0.00021 -0.00018 2.09071 A17 2.12506 0.00004 -0.00004 0.00015 0.00011 2.12517 A18 2.06718 0.00001 0.00001 0.00005 0.00006 2.06724 A19 2.09374 0.00007 -0.00002 0.00018 0.00016 2.09390 A20 2.03886 0.00002 0.00001 -0.00001 0.00000 2.03885 A21 2.15042 -0.00010 0.00000 -0.00016 -0.00016 2.15027 A22 2.01051 0.00000 0.00010 -0.00004 0.00006 2.01056 A23 1.90865 0.00001 -0.00060 0.00011 -0.00048 1.90817 A24 1.90145 0.00003 0.00032 0.00014 0.00046 1.90191 A25 1.90353 -0.00003 0.00011 0.00005 0.00016 1.90369 A26 1.88001 -0.00001 0.00021 -0.00020 0.00001 1.88002 A27 1.85314 0.00000 -0.00015 -0.00007 -0.00022 1.85292 A28 2.14119 -0.00001 -0.00003 -0.00005 -0.00009 2.14110 A29 2.09157 0.00000 -0.00017 -0.00009 -0.00026 2.09132 A30 2.05031 0.00001 0.00020 0.00014 0.00034 2.05065 A31 2.19626 -0.00017 -0.00001 -0.00043 -0.00044 2.19582 A32 1.82008 -0.00002 -0.00016 -0.00027 -0.00043 1.81965 A33 1.93821 -0.00006 -0.00013 -0.00048 -0.00062 1.93760 A34 1.88974 0.00005 0.00000 0.00038 0.00038 1.89013 A35 1.93619 0.00001 0.00004 -0.00002 0.00002 1.93621 A36 1.93750 0.00002 0.00015 0.00022 0.00038 1.93788 A37 1.93839 0.00001 0.00008 0.00015 0.00024 1.93863 D1 3.13642 -0.00002 -0.00030 -0.00211 -0.00241 3.13401 D2 -0.00594 0.00001 -0.00027 -0.00181 -0.00208 -0.00803 D3 -1.05281 -0.00002 -0.00039 -0.00220 -0.00259 -1.05540 D4 2.08802 0.00001 -0.00036 -0.00190 -0.00226 2.08576 D5 1.04046 -0.00003 -0.00036 -0.00229 -0.00265 1.03781 D6 -2.10190 0.00000 -0.00034 -0.00199 -0.00232 -2.10423 D7 0.03050 0.00002 0.00054 0.00123 0.00177 0.03227 D8 -3.09208 0.00001 0.00090 0.00070 0.00159 -3.09049 D9 -3.11037 -0.00001 0.00052 0.00094 0.00146 -3.10891 D10 0.05024 -0.00002 0.00087 0.00041 0.00129 0.05152 D11 3.11732 -0.00003 0.00071 -0.00174 -0.00103 3.11629 D12 -0.02177 0.00000 0.00040 -0.00014 0.00026 -0.02151 D13 -0.04341 -0.00002 0.00035 -0.00121 -0.00085 -0.04426 D14 3.10068 0.00001 0.00004 0.00040 0.00044 3.10112 D15 3.14121 0.00001 -0.00046 0.00121 0.00075 -3.14123 D16 0.01614 0.00002 -0.00045 0.00140 0.00094 0.01708 D17 0.01766 0.00000 -0.00012 0.00071 0.00059 0.01824 D18 -3.10742 0.00001 -0.00012 0.00090 0.00078 -3.10664 D19 0.00716 0.00001 -0.00028 0.00033 0.00005 0.00721 D20 -3.12339 0.00002 -0.00019 0.00125 0.00106 -3.12233 D21 -3.13691 -0.00001 0.00003 -0.00126 -0.00123 -3.13814 D22 0.01573 -0.00001 0.00012 -0.00035 -0.00023 0.01550 D23 0.05203 0.00001 -0.00001 0.00099 0.00098 0.05301 D24 -3.07092 -0.00001 0.00060 0.00040 0.00099 -3.06993 D25 -3.10024 0.00000 -0.00010 0.00011 0.00001 -3.10023 D26 0.05999 -0.00002 0.00051 -0.00049 0.00002 0.06001 D27 -0.07221 -0.00003 0.00021 -0.00139 -0.00118 -0.07339 D28 -2.22282 0.00000 0.00046 -0.00151 -0.00105 -2.22387 D29 2.04196 -0.00002 0.00079 -0.00157 -0.00078 2.04119 D30 3.04950 -0.00001 -0.00044 -0.00075 -0.00119 3.04831 D31 0.89889 0.00002 -0.00019 -0.00087 -0.00106 0.89783 D32 -1.11951 0.00000 0.00014 -0.00093 -0.00079 -1.12030 D33 3.11197 0.00001 0.00010 0.00061 0.00071 3.11268 D34 -0.01033 -0.00001 0.00073 -0.00001 0.00072 -0.00961 D35 0.03718 0.00002 -0.00014 0.00052 0.00038 0.03756 D36 -3.12056 0.00001 -0.00014 0.00033 0.00018 -3.12038 D37 2.19051 0.00001 -0.00076 0.00067 -0.00009 2.19042 D38 -0.96723 0.00000 -0.00077 0.00048 -0.00029 -0.96752 D39 -2.08860 -0.00002 -0.00077 0.00051 -0.00026 -2.08886 D40 1.03684 -0.00003 -0.00078 0.00033 -0.00046 1.03638 D41 -2.70479 -0.00003 -0.00269 -0.00489 -0.00758 -2.71237 D42 -0.61838 -0.00006 -0.00280 -0.00532 -0.00813 -0.62650 D43 1.51412 -0.00006 -0.00278 -0.00519 -0.00797 1.50615 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.012221 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-8.948620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036568 -0.214365 0.043493 2 6 0 0.083955 0.384764 1.427507 3 6 0 1.322704 0.149191 2.292030 4 6 0 2.478380 -0.588126 1.844964 5 6 0 3.607127 -0.777203 2.611574 6 6 0 3.667017 -0.242038 3.911271 7 6 0 2.468959 0.478386 4.487501 8 6 0 1.318805 0.645110 3.553432 9 1 0 0.445403 1.175827 3.922803 10 1 0 2.780250 1.466532 4.853761 11 17 0 1.870952 -0.438414 5.946066 12 8 0 4.783527 -0.383091 4.549773 13 6 0 5.071869 0.123127 5.888174 14 1 0 6.155444 0.222678 5.909425 15 1 0 4.588392 1.087152 6.054527 16 1 0 4.732656 -0.615850 6.613910 17 1 0 4.466588 -1.322805 2.237448 18 1 0 2.466418 -1.018528 0.847363 19 8 0 -0.815625 1.049770 1.895733 20 1 0 -0.915541 0.047960 -0.419454 21 1 0 0.854564 0.167118 -0.581390 22 1 0 0.127941 -1.307520 0.080553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508872 0.000000 3 C 2.615767 1.528854 0.000000 4 C 3.057358 2.618026 1.441906 0.000000 5 C 4.434040 3.894217 2.485740 1.377501 0.000000 6 C 5.304774 4.404577 2.875900 2.408787 1.406841 7 C 5.113281 3.880796 2.498472 2.849656 2.528049 8 C 3.834384 2.472285 1.355391 2.405067 2.854205 9 H 4.141114 2.642524 2.117324 3.400286 3.940831 10 H 5.787218 4.492155 3.228358 3.655900 3.278030 11 Cl 6.185105 4.928322 3.741367 4.148544 3.774641 12 O 6.547415 5.694219 4.166296 3.559738 2.301273 13 C 7.721946 6.696663 5.195110 4.855884 3.700294 14 H 8.487685 7.548301 6.037079 5.540581 4.285966 15 H 7.651508 6.495585 5.069603 4.997912 4.036413 16 H 8.086087 7.036365 5.558031 5.274976 4.160715 17 H 5.066275 4.772763 3.471852 2.155636 1.084585 18 H 2.682733 2.825230 2.181447 1.086553 2.114685 19 O 2.398971 1.212729 2.353836 3.679096 4.838491 20 H 1.090709 2.126897 3.517404 4.129273 5.506591 21 H 1.097782 2.162608 2.911361 3.015687 4.320111 22 H 1.097593 2.163341 2.905185 3.025763 4.334978 6 7 8 9 10 6 C 0.000000 7 C 1.512082 0.000000 8 C 2.535582 1.491019 0.000000 9 H 3.519839 2.213614 1.086705 0.000000 10 H 2.143328 1.098855 2.121653 2.530357 0.000000 11 Cl 2.721177 1.823608 2.683950 2.954921 2.376715 12 O 1.293899 2.470474 3.748892 4.652165 2.743471 13 C 2.452570 2.977118 4.450727 5.135664 2.850660 14 H 3.225035 3.959472 5.396501 6.120435 3.748804 15 H 2.685000 2.705210 4.140178 4.660093 2.203439 16 H 2.929092 3.292915 4.755095 5.369609 3.353554 17 H 2.146871 3.506785 3.938659 5.025287 4.179621 18 H 3.381110 3.935907 3.377501 4.284627 4.724959 19 O 5.081854 4.222823 2.732674 2.390627 4.674820 20 H 6.311823 5.976480 4.597033 4.688225 6.593786 21 H 5.316136 5.328867 4.188168 4.633861 5.910805 22 H 5.323036 5.300096 4.158342 4.585922 6.124837 11 12 13 14 15 11 Cl 0.000000 12 O 3.230446 0.000000 13 C 3.250315 1.459697 0.000000 14 H 4.335349 2.024294 1.088346 0.000000 15 H 3.118268 2.112812 1.091222 1.795556 0.000000 16 H 2.943951 2.077842 1.089883 1.795482 1.798315 17 H 4.612301 2.516021 3.973020 4.327143 4.515841 18 H 5.166031 4.413685 5.788050 6.385450 6.004266 19 O 5.083069 6.359837 7.173621 8.086384 6.819118 20 H 6.965698 7.573532 8.697177 9.491262 8.560702 21 H 6.633807 6.486009 7.722879 8.380519 7.669637 22 H 6.180427 6.519431 7.760002 8.523383 7.830609 16 17 18 19 20 16 H 0.000000 17 H 4.441171 0.000000 18 H 6.208949 2.454709 0.000000 19 O 7.471205 5.800659 4.018550 0.000000 20 H 9.044942 6.156738 3.765616 2.524618 0.000000 21 H 8.211272 4.817928 2.458692 3.115244 1.781486 22 H 8.022878 4.845233 2.477900 3.121219 1.782186 21 22 21 H 0.000000 22 H 1.772204 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967527 0.768607 -0.305860 2 6 0 -2.941817 -0.237869 0.154163 3 6 0 -1.461620 0.141738 0.106091 4 6 0 -0.983254 1.432909 -0.321853 5 6 0 0.347860 1.786972 -0.338761 6 6 0 1.323156 0.859034 0.069810 7 6 0 0.914814 -0.543628 0.459924 8 6 0 -0.554264 -0.798386 0.466585 9 1 0 -0.890325 -1.788936 0.761208 10 1 0 1.324594 -0.779123 1.451945 11 17 0 1.678044 -1.727142 -0.698661 12 8 0 2.546864 1.277551 0.109268 13 6 0 3.703682 0.495537 0.534641 14 1 0 4.426379 1.241343 0.860186 15 1 0 3.441873 -0.177041 1.353092 16 1 0 4.075924 -0.060435 -0.325693 17 1 0 0.672224 2.773892 -0.650370 18 1 0 -1.708071 2.174071 -0.647301 19 8 0 -3.230536 -1.342011 0.564313 20 1 0 -4.959981 0.326635 -0.209209 21 1 0 -3.923639 1.683555 0.299175 22 1 0 -3.802544 1.053654 -1.352874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5895158 0.4802356 0.3934559 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1851344342 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000003 -0.000024 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.317449818 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006878 -0.000014840 0.000019029 2 6 -0.000005782 0.000078170 -0.000044152 3 6 -0.000040303 -0.000007802 0.000116117 4 6 0.000004517 0.000041793 -0.000007318 5 6 0.000063247 0.000024166 0.000064905 6 6 -0.000137809 -0.000033273 -0.000082299 7 6 0.000239015 0.000047314 -0.000092891 8 6 -0.000047952 0.000032973 -0.000190179 9 1 0.000000547 -0.000000656 0.000023436 10 1 -0.000048560 0.000024267 -0.000033491 11 17 -0.000100116 -0.000134507 0.000211539 12 8 0.000099353 0.000050376 -0.000024234 13 6 -0.000032454 -0.000095959 0.000008952 14 1 -0.000007330 0.000001174 0.000015457 15 1 0.000002462 0.000027361 -0.000028767 16 1 -0.000001669 0.000034443 0.000013566 17 1 0.000005963 0.000002026 0.000011740 18 1 -0.000019105 -0.000025514 0.000008433 19 8 0.000018551 -0.000030248 0.000007226 20 1 -0.000000343 -0.000009409 0.000010784 21 1 0.000007550 -0.000003060 0.000010334 22 1 0.000007097 -0.000008796 -0.000018184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239015 RMS 0.000064715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269999 RMS 0.000037336 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.21D-06 DEPred=-8.95D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.4671D+00 4.7525D-02 Trust test= 1.35D+00 RLast= 1.58D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00371 0.00542 0.00882 0.01369 Eigenvalues --- 0.01558 0.01867 0.01918 0.02126 0.02396 Eigenvalues --- 0.02537 0.02830 0.03423 0.04919 0.07189 Eigenvalues --- 0.07275 0.07451 0.10268 0.10752 0.11341 Eigenvalues --- 0.15164 0.15633 0.15932 0.15998 0.16001 Eigenvalues --- 0.16014 0.16039 0.16216 0.16336 0.17953 Eigenvalues --- 0.22103 0.22752 0.24024 0.24377 0.24995 Eigenvalues --- 0.25263 0.25400 0.28066 0.30459 0.31977 Eigenvalues --- 0.33202 0.33428 0.34006 0.34130 0.34153 Eigenvalues --- 0.34244 0.34680 0.34965 0.35041 0.35412 Eigenvalues --- 0.36209 0.39035 0.41159 0.43296 0.46093 Eigenvalues --- 0.48055 0.52102 0.59374 0.68503 0.97516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.72178800D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44999 -0.31538 -0.15405 -0.01712 0.03655 Iteration 1 RMS(Cart)= 0.00259093 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85136 -0.00001 0.00001 -0.00001 0.00000 2.85135 R2 2.06114 -0.00001 0.00000 -0.00001 -0.00002 2.06112 R3 2.07451 0.00000 -0.00002 0.00003 0.00000 2.07451 R4 2.07415 0.00001 0.00003 -0.00001 0.00002 2.07417 R5 2.88912 0.00000 -0.00006 -0.00001 -0.00008 2.88904 R6 2.29173 -0.00003 0.00004 -0.00002 0.00002 2.29174 R7 2.72481 0.00002 -0.00001 0.00008 0.00006 2.72487 R8 2.56132 -0.00010 0.00017 -0.00016 0.00002 2.56134 R9 2.60310 0.00003 0.00001 0.00004 0.00006 2.60315 R10 2.05329 0.00000 0.00002 -0.00001 0.00001 2.05330 R11 2.65854 -0.00009 0.00010 -0.00019 -0.00009 2.65845 R12 2.04957 0.00000 -0.00002 0.00001 -0.00001 2.04955 R13 2.85742 -0.00003 -0.00039 -0.00005 -0.00044 2.85698 R14 2.44512 0.00005 0.00006 0.00003 0.00009 2.44520 R15 2.81762 0.00008 -0.00016 0.00013 -0.00002 2.81759 R16 2.07653 0.00000 0.00029 -0.00020 0.00010 2.07663 R17 3.44612 0.00027 -0.00001 0.00035 0.00034 3.44646 R18 2.05357 0.00001 -0.00001 0.00003 0.00003 2.05360 R19 2.75843 -0.00002 0.00036 0.00001 0.00036 2.75879 R20 2.05668 -0.00001 -0.00005 -0.00003 -0.00008 2.05660 R21 2.06211 0.00002 0.00002 0.00006 0.00009 2.06220 R22 2.05958 -0.00001 -0.00005 -0.00004 -0.00009 2.05949 A1 1.89783 -0.00001 0.00002 -0.00005 -0.00003 1.89780 A2 1.93985 -0.00002 0.00024 -0.00025 0.00000 1.93985 A3 1.94108 0.00003 -0.00028 0.00032 0.00004 1.94112 A4 1.90209 0.00001 -0.00009 0.00000 -0.00009 1.90200 A5 1.90343 -0.00001 0.00016 0.00000 0.00016 1.90360 A6 1.87894 -0.00001 -0.00005 -0.00003 -0.00008 1.87886 A7 2.07481 -0.00002 0.00003 0.00001 0.00004 2.07484 A8 2.15147 0.00002 -0.00005 0.00005 0.00000 2.15147 A9 2.05691 -0.00001 0.00001 -0.00006 -0.00004 2.05687 A10 2.15660 -0.00001 -0.00006 -0.00002 -0.00008 2.15653 A11 2.05731 0.00001 0.00006 0.00003 0.00009 2.05741 A12 2.06912 0.00000 0.00000 -0.00001 -0.00001 2.06911 A13 2.15843 0.00002 -0.00004 0.00006 0.00003 2.15846 A14 2.06963 -0.00002 0.00001 -0.00007 -0.00006 2.06957 A15 2.05512 0.00000 0.00003 0.00001 0.00004 2.05516 A16 2.09071 -0.00002 -0.00009 -0.00009 -0.00018 2.09053 A17 2.12517 0.00002 0.00007 0.00010 0.00017 2.12534 A18 2.06724 0.00000 0.00002 -0.00001 0.00001 2.06726 A19 2.09390 0.00003 0.00011 0.00007 0.00018 2.09408 A20 2.03885 0.00000 -0.00002 -0.00003 -0.00006 2.03880 A21 2.15027 -0.00003 -0.00009 -0.00004 -0.00013 2.15014 A22 2.01056 -0.00001 0.00006 0.00000 0.00006 2.01062 A23 1.90817 0.00004 -0.00042 0.00052 0.00010 1.90827 A24 1.90191 0.00002 0.00060 -0.00026 0.00034 1.90225 A25 1.90369 -0.00005 -0.00016 -0.00014 -0.00029 1.90340 A26 1.88002 -0.00001 0.00002 -0.00012 -0.00010 1.87991 A27 1.85292 0.00001 -0.00010 -0.00001 -0.00011 1.85281 A28 2.14110 -0.00001 -0.00005 -0.00006 -0.00011 2.14099 A29 2.09132 0.00003 -0.00011 0.00007 -0.00004 2.09128 A30 2.05065 -0.00002 0.00016 -0.00002 0.00014 2.05079 A31 2.19582 -0.00011 -0.00026 -0.00039 -0.00065 2.19517 A32 1.81965 0.00002 -0.00023 0.00005 -0.00017 1.81948 A33 1.93760 -0.00005 -0.00032 -0.00042 -0.00074 1.93686 A34 1.89013 0.00005 0.00021 0.00037 0.00058 1.89070 A35 1.93621 -0.00001 0.00002 -0.00014 -0.00013 1.93608 A36 1.93788 -0.00001 0.00020 0.00007 0.00026 1.93814 A37 1.93863 0.00000 0.00011 0.00008 0.00018 1.93881 D1 3.13401 -0.00001 -0.00093 -0.00134 -0.00227 3.13173 D2 -0.00803 0.00001 -0.00045 -0.00126 -0.00171 -0.00973 D3 -1.05540 -0.00001 -0.00088 -0.00152 -0.00241 -1.05780 D4 2.08576 0.00001 -0.00039 -0.00145 -0.00184 2.08391 D5 1.03781 -0.00001 -0.00097 -0.00151 -0.00248 1.03532 D6 -2.10423 0.00000 -0.00049 -0.00143 -0.00192 -2.10614 D7 0.03227 0.00001 0.00074 0.00081 0.00155 0.03381 D8 -3.09049 0.00000 0.00074 0.00066 0.00140 -3.08908 D9 -3.10891 -0.00001 0.00028 0.00073 0.00101 -3.10790 D10 0.05152 -0.00001 0.00028 0.00059 0.00087 0.05239 D11 3.11629 0.00000 -0.00024 0.00000 -0.00023 3.11606 D12 -0.02151 -0.00002 0.00015 -0.00083 -0.00067 -0.02218 D13 -0.04426 0.00000 -0.00024 0.00015 -0.00009 -0.04435 D14 3.10112 -0.00001 0.00015 -0.00068 -0.00053 3.10060 D15 -3.14123 -0.00001 0.00030 -0.00079 -0.00048 3.14148 D16 0.01708 0.00001 0.00006 -0.00022 -0.00015 0.01693 D17 0.01824 -0.00001 0.00031 -0.00093 -0.00062 0.01762 D18 -3.10664 0.00000 0.00007 -0.00036 -0.00029 -3.10693 D19 0.00721 0.00001 -0.00002 0.00029 0.00027 0.00749 D20 -3.12233 0.00000 0.00043 -0.00020 0.00024 -3.12209 D21 -3.13814 0.00002 -0.00041 0.00112 0.00071 -3.13743 D22 0.01550 0.00001 0.00005 0.00063 0.00067 0.01617 D23 0.05301 0.00000 0.00021 0.00003 0.00025 0.05326 D24 -3.06993 0.00000 0.00037 0.00030 0.00068 -3.06925 D25 -3.10023 0.00001 -0.00023 0.00051 0.00028 -3.09995 D26 0.06001 0.00001 -0.00007 0.00078 0.00071 0.06073 D27 -0.07339 -0.00001 -0.00015 -0.00072 -0.00087 -0.07426 D28 -2.22387 0.00003 0.00035 -0.00095 -0.00060 -2.22447 D29 2.04119 -0.00001 0.00037 -0.00108 -0.00071 2.04048 D30 3.04831 -0.00001 -0.00032 -0.00100 -0.00132 3.04698 D31 0.89783 0.00003 0.00018 -0.00124 -0.00106 0.89678 D32 -1.12030 -0.00001 0.00020 -0.00137 -0.00116 -1.12146 D33 3.11268 -0.00001 -0.00017 -0.00001 -0.00018 3.11250 D34 -0.00961 -0.00001 0.00000 0.00027 0.00026 -0.00934 D35 0.03756 0.00001 -0.00012 0.00118 0.00106 0.03863 D36 -3.12038 0.00000 0.00011 0.00063 0.00074 -3.11964 D37 2.19042 0.00002 -0.00076 0.00176 0.00100 2.19142 D38 -0.96752 0.00000 -0.00053 0.00121 0.00068 -0.96684 D39 -2.08886 0.00000 -0.00095 0.00161 0.00066 -2.08820 D40 1.03638 -0.00001 -0.00072 0.00106 0.00034 1.03672 D41 -2.71237 -0.00001 -0.00391 -0.00352 -0.00743 -2.71980 D42 -0.62650 -0.00004 -0.00418 -0.00387 -0.00806 -0.63456 D43 1.50615 -0.00004 -0.00412 -0.00380 -0.00791 1.49823 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013108 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-5.723910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036288 -0.214716 0.043967 2 6 0 0.084351 0.385345 1.427554 3 6 0 1.323004 0.149474 2.292062 4 6 0 2.478803 -0.587486 1.844614 5 6 0 3.607680 -0.776680 2.611054 6 6 0 3.667246 -0.242220 3.911004 7 6 0 2.469073 0.477084 4.487778 8 6 0 1.319089 0.644817 3.553700 9 1 0 0.445700 1.175474 3.923231 10 1 0 2.779915 1.464996 4.855204 11 17 0 1.870548 -0.441266 5.945379 12 8 0 4.784073 -0.382554 4.549204 13 6 0 5.071442 0.123769 5.887985 14 1 0 6.155464 0.217149 5.912074 15 1 0 4.593145 1.091031 6.050781 16 1 0 4.725719 -0.611742 6.614098 17 1 0 4.467359 -1.321774 2.236712 18 1 0 2.466613 -1.017837 0.846989 19 8 0 -0.814892 1.050891 1.895681 20 1 0 -0.916661 0.046071 -0.418098 21 1 0 0.853034 0.167564 -0.582065 22 1 0 0.129359 -1.307717 0.081555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508872 0.000000 3 C 2.615761 1.528814 0.000000 4 C 3.057314 2.617965 1.441940 0.000000 5 C 4.434026 3.894204 2.485812 1.377530 0.000000 6 C 5.304582 4.404373 2.875738 2.408646 1.406793 7 C 5.113168 3.880759 2.498394 2.849512 2.527933 8 C 3.834397 2.472327 1.355400 2.405095 2.854275 9 H 4.141128 2.642591 2.117322 3.400322 3.940918 10 H 5.787653 4.492271 3.228450 3.656091 3.278188 11 Cl 6.184052 4.927933 3.741056 4.148208 3.774633 12 O 6.547274 5.694011 4.166142 3.559645 2.301230 13 C 7.721392 6.695890 5.194431 4.855565 3.700227 14 H 8.489141 7.549678 6.038356 5.541616 4.286681 15 H 7.651911 6.496265 5.070338 4.997970 4.036237 16 H 8.081771 7.031125 5.553190 5.272305 4.159516 17 H 5.066370 4.772815 3.471974 2.155754 1.084577 18 H 2.682598 2.825093 2.181443 1.086557 2.114738 19 O 2.398982 1.212738 2.353778 3.679037 4.838484 20 H 1.090699 2.126866 3.517351 4.129217 5.506573 21 H 1.097783 2.162607 2.912354 3.016952 4.321538 22 H 1.097601 2.163377 2.904227 3.024400 4.333484 6 7 8 9 10 6 C 0.000000 7 C 1.511848 0.000000 8 C 2.535418 1.491006 0.000000 9 H 3.519711 2.213707 1.086719 0.000000 10 H 2.143235 1.098906 2.121467 2.530011 0.000000 11 Cl 2.721475 1.823787 2.683992 2.955185 2.376818 12 O 1.293945 2.470217 3.748684 4.651964 2.742941 13 C 2.452380 2.976195 4.449779 5.134572 2.848968 14 H 3.225916 3.960514 5.397718 6.121706 3.750791 15 H 2.685795 2.707692 4.141735 4.662070 2.203873 16 H 2.926368 3.286219 4.748695 5.362226 3.345550 17 H 2.146828 3.506613 3.938724 5.025370 4.179720 18 H 3.381019 3.935751 3.377501 4.284620 4.725295 19 O 5.081656 4.222872 2.732727 2.390727 4.674708 20 H 6.311611 5.976335 4.596982 4.688147 6.594372 21 H 5.317461 5.330168 4.189216 4.634598 5.912707 22 H 5.321335 5.298545 4.157359 4.585280 6.123815 11 12 13 14 15 11 Cl 0.000000 12 O 3.231312 0.000000 13 C 3.250890 1.459890 0.000000 14 H 4.335335 2.024296 1.088303 0.000000 15 H 3.125953 2.112496 1.091268 1.795481 0.000000 16 H 2.937389 2.078393 1.089835 1.795569 1.798427 17 H 4.612259 2.515962 3.973198 4.327386 4.514928 18 H 5.165395 4.413683 5.787922 6.386541 6.004075 19 O 5.083126 6.359588 7.172655 8.087794 6.820069 20 H 6.964184 7.573386 8.696556 9.492908 8.561326 21 H 6.634270 6.487343 7.723887 8.384037 7.670455 22 H 6.177937 6.517835 7.758090 8.522565 7.830137 16 17 18 19 20 16 H 0.000000 17 H 4.442116 0.000000 18 H 6.207094 2.454932 0.000000 19 O 7.464997 5.800692 4.018416 0.000000 20 H 9.039964 6.156841 3.765487 2.524598 0.000000 21 H 8.209127 4.819438 2.459881 3.114718 1.781422 22 H 8.017794 4.843877 2.476424 3.121810 1.782289 21 22 21 H 0.000000 22 H 1.772161 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967189 0.768021 -0.307164 2 6 0 -2.941570 -0.237642 0.154834 3 6 0 -1.461388 0.141812 0.106388 4 6 0 -0.983082 1.432888 -0.322024 5 6 0 0.348032 1.787057 -0.339070 6 6 0 1.323216 0.859094 0.069543 7 6 0 0.915110 -0.543440 0.459460 8 6 0 -0.553957 -0.798164 0.467115 9 1 0 -0.890010 -1.788551 0.762345 10 1 0 1.325322 -0.779279 1.451277 11 17 0 1.677452 -1.727265 -0.699673 12 8 0 2.546885 1.277803 0.109666 13 6 0 3.703212 0.495029 0.535637 14 1 0 4.428783 1.240843 0.854562 15 1 0 3.441749 -0.171576 1.359130 16 1 0 4.071280 -0.067319 -0.322286 17 1 0 0.672470 2.773908 -0.650795 18 1 0 -1.707960 2.173713 -0.648115 19 8 0 -3.230332 -1.341272 0.566357 20 1 0 -4.959478 0.325361 -0.212091 21 1 0 -3.925052 1.683084 0.297825 22 1 0 -3.800528 1.053133 -1.353904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5890632 0.4802747 0.3935310 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1893712583 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000015 0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.317450563 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007467 -0.000018680 0.000020634 2 6 -0.000040517 0.000051394 -0.000016990 3 6 0.000015895 0.000010332 0.000095734 4 6 -0.000018811 -0.000019453 0.000012528 5 6 0.000005157 0.000030354 0.000047397 6 6 -0.000014008 -0.000039469 -0.000089992 7 6 0.000120591 0.000172942 -0.000046088 8 6 -0.000076668 -0.000008349 -0.000211523 9 1 0.000009858 -0.000014183 0.000031468 10 1 -0.000032937 -0.000015782 -0.000026021 11 17 -0.000074469 -0.000116538 0.000164281 12 8 0.000093263 0.000041531 0.000086555 13 6 -0.000042036 -0.000101951 -0.000087414 14 1 0.000002362 0.000005742 0.000018029 15 1 0.000004294 0.000022999 -0.000008523 16 1 0.000009338 0.000021830 0.000018938 17 1 0.000005194 0.000001564 0.000000960 18 1 -0.000003128 0.000000985 -0.000000090 19 8 0.000027577 -0.000019441 -0.000006690 20 1 -0.000005055 -0.000011792 0.000005489 21 1 0.000015193 0.000004315 0.000013864 22 1 -0.000008560 0.000001650 -0.000022549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211523 RMS 0.000057421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214787 RMS 0.000031813 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -7.46D-07 DEPred=-5.72D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.52D-02 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00351 0.00542 0.00869 0.01363 Eigenvalues --- 0.01550 0.01872 0.01944 0.02083 0.02375 Eigenvalues --- 0.02626 0.02904 0.03534 0.05080 0.07187 Eigenvalues --- 0.07341 0.07482 0.10256 0.10654 0.10796 Eigenvalues --- 0.15154 0.15693 0.15962 0.15994 0.16007 Eigenvalues --- 0.16015 0.16053 0.16272 0.16534 0.18138 Eigenvalues --- 0.21748 0.22690 0.23946 0.24417 0.24910 Eigenvalues --- 0.25213 0.25335 0.27666 0.30492 0.31956 Eigenvalues --- 0.33094 0.33317 0.33998 0.34108 0.34145 Eigenvalues --- 0.34251 0.34681 0.34963 0.35043 0.35401 Eigenvalues --- 0.36162 0.39676 0.41246 0.43433 0.45667 Eigenvalues --- 0.47871 0.52601 0.55676 0.69413 0.97465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.67741029D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40828 -0.27640 -0.35897 0.19866 0.02843 Iteration 1 RMS(Cart)= 0.00142180 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85135 -0.00001 0.00000 -0.00004 -0.00004 2.85131 R2 2.06112 0.00000 -0.00002 0.00002 0.00000 2.06112 R3 2.07451 0.00000 -0.00001 0.00002 0.00001 2.07452 R4 2.07417 0.00000 0.00003 -0.00004 -0.00001 2.07416 R5 2.88904 0.00001 -0.00002 0.00007 0.00004 2.88908 R6 2.29174 -0.00003 -0.00001 -0.00001 -0.00002 2.29172 R7 2.72487 0.00000 0.00003 -0.00001 0.00002 2.72489 R8 2.56134 -0.00011 -0.00017 0.00002 -0.00015 2.56119 R9 2.60315 0.00002 0.00005 0.00000 0.00005 2.60320 R10 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R11 2.65845 -0.00005 -0.00015 0.00006 -0.00009 2.65836 R12 2.04955 0.00000 -0.00001 0.00000 0.00000 2.04955 R13 2.85698 0.00006 -0.00019 0.00010 -0.00009 2.85689 R14 2.44520 0.00008 0.00009 0.00011 0.00019 2.44540 R15 2.81759 0.00009 0.00012 0.00012 0.00024 2.81783 R16 2.07663 -0.00003 0.00004 -0.00009 -0.00005 2.07658 R17 3.44646 0.00021 0.00043 0.00028 0.00071 3.44717 R18 2.05360 0.00000 0.00001 -0.00003 -0.00001 2.05359 R19 2.75879 -0.00008 0.00006 -0.00013 -0.00006 2.75873 R20 2.05660 0.00000 -0.00002 0.00000 -0.00002 2.05658 R21 2.06220 0.00002 0.00004 0.00004 0.00007 2.06227 R22 2.05949 0.00000 -0.00004 -0.00001 -0.00005 2.05944 A1 1.89780 0.00000 -0.00002 0.00000 -0.00002 1.89778 A2 1.93985 -0.00003 0.00003 -0.00020 -0.00017 1.93968 A3 1.94112 0.00004 0.00002 0.00019 0.00020 1.94132 A4 1.90200 0.00002 0.00003 0.00001 0.00005 1.90205 A5 1.90360 -0.00002 0.00001 -0.00003 -0.00002 1.90358 A6 1.87886 0.00000 -0.00007 0.00004 -0.00004 1.87882 A7 2.07484 -0.00002 0.00000 -0.00004 -0.00004 2.07480 A8 2.15147 0.00002 0.00006 -0.00002 0.00004 2.15151 A9 2.05687 0.00000 -0.00006 0.00006 0.00000 2.05687 A10 2.15653 0.00001 -0.00003 0.00001 -0.00001 2.15651 A11 2.05741 -0.00001 0.00005 0.00000 0.00005 2.05746 A12 2.06911 0.00000 -0.00001 -0.00002 -0.00003 2.06908 A13 2.15846 0.00001 0.00005 -0.00003 0.00002 2.15848 A14 2.06957 -0.00001 -0.00006 0.00000 -0.00006 2.06950 A15 2.05516 0.00000 0.00001 0.00003 0.00004 2.05520 A16 2.09053 0.00001 -0.00011 0.00011 -0.00001 2.09053 A17 2.12534 0.00000 0.00012 -0.00009 0.00003 2.12537 A18 2.06726 -0.00001 0.00000 -0.00002 -0.00003 2.06723 A19 2.09408 -0.00002 0.00011 -0.00010 0.00001 2.09409 A20 2.03880 0.00000 -0.00006 0.00004 -0.00003 2.03877 A21 2.15014 0.00002 -0.00004 0.00006 0.00002 2.15016 A22 2.01062 -0.00002 -0.00001 -0.00002 -0.00003 2.01059 A23 1.90827 0.00003 0.00025 0.00016 0.00042 1.90868 A24 1.90225 0.00000 0.00018 -0.00021 -0.00003 1.90222 A25 1.90340 -0.00001 -0.00030 0.00020 -0.00010 1.90329 A26 1.87991 0.00000 -0.00014 -0.00011 -0.00025 1.87967 A27 1.85281 0.00001 0.00002 -0.00003 -0.00001 1.85280 A28 2.14099 0.00001 -0.00004 0.00004 0.00000 2.14099 A29 2.09128 0.00003 0.00007 0.00011 0.00018 2.09146 A30 2.05079 -0.00004 -0.00004 -0.00014 -0.00018 2.05061 A31 2.19517 -0.00002 -0.00031 0.00002 -0.00030 2.19487 A32 1.81948 0.00002 -0.00002 0.00004 0.00002 1.81950 A33 1.93686 -0.00002 -0.00031 -0.00004 -0.00036 1.93650 A34 1.89070 0.00005 0.00031 0.00020 0.00050 1.89121 A35 1.93608 -0.00002 -0.00007 -0.00014 -0.00021 1.93587 A36 1.93814 -0.00002 0.00006 -0.00006 0.00000 1.93814 A37 1.93881 -0.00001 0.00005 0.00001 0.00006 1.93887 D1 3.13173 0.00000 -0.00073 -0.00002 -0.00075 3.13098 D2 -0.00973 0.00000 -0.00034 -0.00037 -0.00072 -0.01045 D3 -1.05780 0.00000 -0.00068 -0.00013 -0.00081 -1.05861 D4 2.08391 0.00000 -0.00030 -0.00048 -0.00078 2.08314 D5 1.03532 0.00000 -0.00074 -0.00010 -0.00083 1.03449 D6 -2.10614 0.00000 -0.00036 -0.00045 -0.00080 -2.10695 D7 0.03381 0.00000 0.00052 -0.00005 0.00047 0.03428 D8 -3.08908 0.00000 0.00017 -0.00005 0.00013 -3.08895 D9 -3.10790 0.00000 0.00016 0.00028 0.00044 -3.10746 D10 0.05239 0.00000 -0.00019 0.00029 0.00010 0.05249 D11 3.11606 -0.00001 -0.00058 -0.00024 -0.00082 3.11524 D12 -0.02218 0.00000 -0.00041 -0.00012 -0.00053 -0.02271 D13 -0.04435 -0.00001 -0.00023 -0.00024 -0.00047 -0.04482 D14 3.10060 0.00000 -0.00007 -0.00012 -0.00019 3.10041 D15 3.14148 0.00001 0.00009 0.00022 0.00031 -3.14140 D16 0.01693 0.00002 0.00068 -0.00010 0.00058 0.01751 D17 0.01762 0.00000 -0.00024 0.00023 -0.00001 0.01761 D18 -3.10693 0.00001 0.00035 -0.00009 0.00026 -3.10667 D19 0.00749 0.00000 0.00038 0.00005 0.00043 0.00792 D20 -3.12209 0.00000 0.00031 0.00009 0.00039 -3.12170 D21 -3.13743 0.00000 0.00022 -0.00007 0.00015 -3.13728 D22 0.01617 0.00000 0.00014 -0.00003 0.00011 0.01628 D23 0.05326 0.00000 -0.00006 0.00014 0.00008 0.05334 D24 -3.06925 -0.00001 -0.00023 -0.00004 -0.00028 -3.06953 D25 -3.09995 0.00000 0.00001 0.00011 0.00012 -3.09983 D26 0.06073 -0.00001 -0.00016 -0.00008 -0.00024 0.06049 D27 -0.07426 0.00000 -0.00035 -0.00014 -0.00050 -0.07476 D28 -2.22447 0.00001 -0.00015 -0.00052 -0.00067 -2.22514 D29 2.04048 -0.00001 -0.00041 -0.00046 -0.00087 2.03961 D30 3.04698 0.00001 -0.00017 0.00005 -0.00012 3.04686 D31 0.89678 0.00002 0.00003 -0.00032 -0.00029 0.89648 D32 -1.12146 -0.00001 -0.00023 -0.00026 -0.00049 -1.12195 D33 3.11250 0.00001 -0.00025 0.00037 0.00012 3.11262 D34 -0.00934 0.00000 -0.00043 0.00018 -0.00024 -0.00959 D35 0.03863 0.00000 0.00050 -0.00004 0.00046 0.03909 D36 -3.11964 -0.00001 -0.00007 0.00028 0.00021 -3.11943 D37 2.19142 0.00001 0.00059 0.00032 0.00091 2.19233 D38 -0.96684 0.00000 0.00002 0.00063 0.00065 -0.96619 D39 -2.08820 0.00001 0.00039 0.00033 0.00072 -2.08748 D40 1.03672 0.00000 -0.00018 0.00064 0.00046 1.03718 D41 -2.71980 0.00000 -0.00222 -0.00168 -0.00390 -2.72370 D42 -0.63456 -0.00002 -0.00248 -0.00185 -0.00433 -0.63889 D43 1.49823 -0.00001 -0.00242 -0.00173 -0.00415 1.49409 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006564 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-2.161934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036294 -0.214677 0.044042 2 6 0 0.084365 0.385470 1.427566 3 6 0 1.322872 0.149234 2.292223 4 6 0 2.478695 -0.587675 1.844720 5 6 0 3.607837 -0.776433 2.610925 6 6 0 3.667455 -0.242004 3.910834 7 6 0 2.469117 0.476682 4.487918 8 6 0 1.318998 0.644475 3.553817 9 1 0 0.445617 1.174910 3.923669 10 1 0 2.779276 1.464518 4.856048 11 17 0 1.870415 -0.443045 5.945048 12 8 0 4.784473 -0.382200 4.548936 13 6 0 5.071487 0.124160 5.887743 14 1 0 6.155759 0.214038 5.913404 15 1 0 4.596286 1.093312 6.048611 16 1 0 4.722246 -0.609235 6.614275 17 1 0 4.467659 -1.321188 2.236424 18 1 0 2.466369 -1.018109 0.847126 19 8 0 -0.814704 1.051314 1.895569 20 1 0 -0.916833 0.045746 -0.417859 21 1 0 0.852826 0.168020 -0.582026 22 1 0 0.129844 -1.307640 0.081449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508850 0.000000 3 C 2.615728 1.528836 0.000000 4 C 3.057269 2.617985 1.441950 0.000000 5 C 4.434003 3.894253 2.485859 1.377556 0.000000 6 C 5.304541 4.404415 2.875767 2.408623 1.406745 7 C 5.113183 3.880865 2.498435 2.849464 2.527861 8 C 3.834318 2.472316 1.355322 2.405016 2.854261 9 H 4.141257 2.642773 2.117358 3.400315 3.940897 10 H 5.787837 4.492369 3.228666 3.656493 3.278559 11 Cl 6.183690 4.927885 3.740819 4.147723 3.774408 12 O 6.547315 5.694144 4.166276 3.559721 2.301256 13 C 7.721193 6.695733 5.194276 4.855442 3.700118 14 H 8.490057 7.550758 6.039366 5.542358 4.287109 15 H 7.652400 6.497117 5.071191 4.998261 4.036170 16 H 8.079714 7.028607 5.550779 5.270924 4.158927 17 H 5.066350 4.772860 3.472022 2.155794 1.084575 18 H 2.682482 2.825046 2.181416 1.086562 2.114791 19 O 2.398976 1.212725 2.353788 3.679042 4.838519 20 H 1.090699 2.126830 3.517319 4.129176 5.506555 21 H 1.097790 2.162470 2.912491 3.017221 4.321691 22 H 1.097596 2.163498 2.904018 3.024000 4.333228 6 7 8 9 10 6 C 0.000000 7 C 1.511803 0.000000 8 C 2.535459 1.491132 0.000000 9 H 3.519666 2.213697 1.086714 0.000000 10 H 2.143480 1.098880 2.121483 2.529658 0.000000 11 Cl 2.721726 1.824162 2.684165 2.955300 2.377129 12 O 1.294047 2.470278 3.748845 4.652012 2.743264 13 C 2.452254 2.975921 4.449619 5.134231 2.848716 14 H 3.226440 3.961353 5.398813 6.122748 3.752644 15 H 2.686241 2.709399 4.143196 4.663699 2.204886 16 H 2.925071 3.282864 4.745554 5.358366 3.341698 17 H 2.146768 3.506527 3.938708 5.025348 4.180098 18 H 3.381013 3.935705 3.377398 4.284610 4.725759 19 O 5.081704 4.223028 2.732763 2.390999 4.674599 20 H 6.311583 5.976372 4.596915 4.688299 6.594561 21 H 5.317522 5.330291 4.189215 4.634753 5.913101 22 H 5.321134 5.298394 4.157184 4.585349 6.123818 11 12 13 14 15 11 Cl 0.000000 12 O 3.231804 0.000000 13 C 3.251440 1.459857 0.000000 14 H 4.335542 2.024277 1.088293 0.000000 15 H 3.130733 2.112244 1.091306 1.795372 0.000000 16 H 2.934011 2.078712 1.089810 1.795538 1.798474 17 H 4.612017 2.515906 3.973131 4.327445 4.514325 18 H 5.164752 4.413772 5.787852 6.387249 6.004173 19 O 5.083429 6.359725 7.172469 8.088967 6.821169 20 H 6.963781 7.573446 8.696364 9.493933 8.561958 21 H 6.634122 6.487477 7.723790 8.385334 7.670398 22 H 6.177290 6.517703 7.757766 8.522843 7.830754 16 17 18 19 20 16 H 0.000000 17 H 4.442665 0.000000 18 H 6.206139 2.455029 0.000000 19 O 7.461999 5.800716 4.018356 0.000000 20 H 9.037650 6.156824 3.765372 2.524589 0.000000 21 H 8.207514 4.819587 2.460264 3.114376 1.781458 22 H 8.015968 4.843629 2.475771 3.122158 1.782272 21 22 21 H 0.000000 22 H 1.772138 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967030 0.768019 -0.307482 2 6 0 -2.941565 -0.237491 0.155117 3 6 0 -1.461309 0.141702 0.106188 4 6 0 -0.982904 1.432591 -0.322712 5 6 0 0.348206 1.786895 -0.339336 6 6 0 1.323298 0.859107 0.069733 7 6 0 0.915225 -0.543404 0.459587 8 6 0 -0.553972 -0.798104 0.467301 9 1 0 -0.889861 -1.788488 0.762708 10 1 0 1.325443 -0.779770 1.451247 11 17 0 1.677170 -1.727320 -0.700306 12 8 0 2.547041 1.277910 0.109925 13 6 0 3.703064 0.494953 0.536270 14 1 0 4.430264 1.240776 0.851403 15 1 0 3.441962 -0.168184 1.362724 16 1 0 4.068984 -0.071091 -0.320109 17 1 0 0.672692 2.773713 -0.651107 18 1 0 -1.707766 2.173226 -0.649288 19 8 0 -3.230439 -1.340773 0.567454 20 1 0 -4.959329 0.325326 -0.212676 21 1 0 -3.925052 1.683125 0.297466 22 1 0 -3.800109 1.053107 -1.354182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5888361 0.4802599 0.3935558 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1757767629 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000006 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.317450907 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007623 -0.000013668 0.000006658 2 6 -0.000035841 0.000006060 0.000005707 3 6 0.000027863 -0.000000824 0.000021192 4 6 -0.000004676 0.000005313 -0.000000669 5 6 -0.000010581 0.000027753 0.000022867 6 6 0.000049566 -0.000066658 -0.000014179 7 6 0.000001063 0.000134206 -0.000033386 8 6 -0.000028883 -0.000006845 -0.000075785 9 1 0.000006347 -0.000002442 0.000014909 10 1 -0.000007713 -0.000025758 -0.000006858 11 17 -0.000028590 -0.000054781 0.000074316 12 8 0.000020682 0.000040598 0.000052062 13 6 -0.000026586 -0.000051216 -0.000080213 14 1 0.000004021 0.000004135 0.000008762 15 1 -0.000000482 0.000014013 0.000000417 16 1 0.000002437 0.000005125 0.000010106 17 1 0.000001542 -0.000005703 -0.000001412 18 1 0.000002070 -0.000003007 0.000005955 19 8 0.000020643 -0.000006971 -0.000003248 20 1 -0.000001153 -0.000006395 -0.000001468 21 1 0.000009062 0.000004033 0.000004853 22 1 -0.000008414 0.000003035 -0.000010588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134206 RMS 0.000031013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096738 RMS 0.000016114 Search for a local minimum. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -3.44D-07 DEPred=-2.16D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.95D-03 DXMaxT set to 1.47D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00346 0.00541 0.00830 0.01372 Eigenvalues --- 0.01570 0.01875 0.01973 0.02043 0.02399 Eigenvalues --- 0.02644 0.02999 0.03661 0.04982 0.07179 Eigenvalues --- 0.07330 0.07441 0.10198 0.10679 0.10854 Eigenvalues --- 0.14751 0.15716 0.15896 0.15996 0.16008 Eigenvalues --- 0.16026 0.16072 0.16152 0.16474 0.18606 Eigenvalues --- 0.21329 0.22637 0.23715 0.24562 0.24949 Eigenvalues --- 0.25173 0.25380 0.27356 0.30421 0.31916 Eigenvalues --- 0.32787 0.33287 0.33988 0.34073 0.34131 Eigenvalues --- 0.34251 0.34680 0.34945 0.35038 0.35263 Eigenvalues --- 0.35602 0.39694 0.41144 0.41324 0.43614 Eigenvalues --- 0.47879 0.51294 0.54361 0.66804 0.97259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.91756354D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44331 -0.39915 -0.20682 0.16582 -0.00316 Iteration 1 RMS(Cart)= 0.00054472 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85131 0.00000 -0.00003 0.00002 0.00000 2.85131 R2 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R3 2.07452 0.00001 0.00001 0.00001 0.00002 2.07454 R4 2.07416 -0.00001 -0.00001 -0.00001 -0.00002 2.07414 R5 2.88908 0.00001 0.00004 -0.00001 0.00003 2.88911 R6 2.29172 -0.00002 -0.00002 -0.00001 -0.00003 2.29169 R7 2.72489 -0.00001 0.00001 -0.00002 -0.00001 2.72488 R8 2.56119 -0.00003 -0.00009 0.00000 -0.00008 2.56110 R9 2.60320 0.00000 0.00003 -0.00003 0.00000 2.60321 R10 2.05331 0.00000 0.00001 -0.00001 -0.00001 2.05330 R11 2.65836 -0.00002 -0.00006 -0.00001 -0.00007 2.65829 R12 2.04955 0.00000 0.00000 0.00001 0.00001 2.04956 R13 2.85689 0.00006 0.00002 0.00006 0.00008 2.85697 R14 2.44540 0.00000 0.00008 -0.00006 0.00002 2.44542 R15 2.81783 0.00002 0.00015 -0.00005 0.00009 2.81792 R16 2.07658 -0.00003 -0.00007 -0.00004 -0.00011 2.07647 R17 3.44717 0.00010 0.00038 0.00012 0.00050 3.44767 R18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R19 2.75873 -0.00007 -0.00010 -0.00011 -0.00022 2.75851 R20 2.05658 0.00001 0.00000 0.00001 0.00001 2.05658 R21 2.06227 0.00001 0.00003 0.00003 0.00005 2.06232 R22 2.05944 0.00000 -0.00001 0.00001 0.00000 2.05944 A1 1.89778 0.00000 -0.00001 0.00002 0.00000 1.89778 A2 1.93968 -0.00002 -0.00010 -0.00005 -0.00015 1.93953 A3 1.94132 0.00002 0.00012 0.00005 0.00017 1.94149 A4 1.90205 0.00001 0.00005 -0.00004 0.00002 1.90206 A5 1.90358 -0.00001 -0.00005 -0.00001 -0.00005 1.90352 A6 1.87882 0.00000 -0.00001 0.00003 0.00001 1.87883 A7 2.07480 0.00000 -0.00003 0.00001 -0.00002 2.07478 A8 2.15151 0.00001 0.00003 0.00003 0.00006 2.15157 A9 2.05687 -0.00001 0.00000 -0.00004 -0.00004 2.05683 A10 2.15651 0.00001 0.00000 0.00004 0.00004 2.15655 A11 2.05746 -0.00002 0.00002 -0.00006 -0.00004 2.05742 A12 2.06908 0.00001 -0.00002 0.00002 0.00000 2.06908 A13 2.15848 0.00001 0.00002 -0.00001 0.00001 2.15849 A14 2.06950 0.00000 -0.00004 0.00004 0.00000 2.06950 A15 2.05520 -0.00001 0.00002 -0.00003 -0.00001 2.05519 A16 2.09053 0.00001 0.00002 0.00002 0.00004 2.09056 A17 2.12537 -0.00001 0.00000 -0.00004 -0.00003 2.12534 A18 2.06723 0.00000 -0.00002 0.00002 0.00000 2.06723 A19 2.09409 -0.00002 -0.00001 -0.00002 -0.00003 2.09406 A20 2.03877 0.00000 -0.00001 0.00002 0.00001 2.03878 A21 2.15016 0.00002 0.00003 0.00000 0.00003 2.15019 A22 2.01059 -0.00001 -0.00002 0.00000 -0.00002 2.01057 A23 1.90868 0.00001 0.00026 0.00001 0.00027 1.90896 A24 1.90222 -0.00001 -0.00007 -0.00014 -0.00021 1.90200 A25 1.90329 0.00001 -0.00008 0.00023 0.00015 1.90345 A26 1.87967 0.00001 -0.00012 -0.00005 -0.00016 1.87950 A27 1.85280 0.00000 0.00003 -0.00006 -0.00004 1.85276 A28 2.14099 0.00000 0.00001 -0.00001 0.00000 2.14099 A29 2.09146 0.00002 0.00012 0.00002 0.00014 2.09161 A30 2.05061 -0.00002 -0.00013 -0.00002 -0.00015 2.05046 A31 2.19487 -0.00001 -0.00009 -0.00007 -0.00016 2.19471 A32 1.81950 0.00001 0.00007 -0.00002 0.00005 1.81955 A33 1.93650 0.00000 -0.00009 -0.00001 -0.00010 1.93640 A34 1.89121 0.00002 0.00019 0.00003 0.00022 1.89143 A35 1.93587 -0.00001 -0.00010 -0.00002 -0.00012 1.93575 A36 1.93814 -0.00001 -0.00005 0.00001 -0.00004 1.93809 A37 1.93887 0.00000 0.00000 0.00001 0.00001 1.93887 D1 3.13098 0.00001 -0.00005 0.00008 0.00003 3.13102 D2 -0.01045 0.00000 -0.00006 -0.00010 -0.00016 -0.01062 D3 -1.05861 0.00000 -0.00005 0.00001 -0.00004 -1.05865 D4 2.08314 0.00000 -0.00006 -0.00017 -0.00023 2.08290 D5 1.03449 0.00001 -0.00006 0.00005 -0.00001 1.03448 D6 -2.10695 0.00000 -0.00007 -0.00014 -0.00021 -2.10715 D7 0.03428 0.00000 -0.00001 -0.00015 -0.00016 0.03412 D8 -3.08895 0.00000 -0.00013 -0.00007 -0.00020 -3.08915 D9 -3.10746 0.00000 0.00000 0.00003 0.00003 -3.10743 D10 0.05249 0.00000 -0.00012 0.00011 -0.00001 0.05248 D11 3.11524 0.00000 -0.00020 0.00008 -0.00012 3.11512 D12 -0.02271 0.00000 -0.00031 0.00011 -0.00020 -0.02291 D13 -0.04482 0.00000 -0.00007 0.00000 -0.00008 -0.04490 D14 3.10041 0.00000 -0.00018 0.00003 -0.00015 3.10026 D15 -3.14140 0.00000 -0.00001 -0.00013 -0.00013 -3.14153 D16 0.01751 0.00000 0.00009 0.00004 0.00013 0.01764 D17 0.01761 0.00000 -0.00012 -0.00005 -0.00018 0.01744 D18 -3.10667 0.00000 -0.00003 0.00012 0.00009 -3.10658 D19 0.00792 0.00000 0.00019 0.00003 0.00022 0.00814 D20 -3.12170 0.00000 0.00001 0.00000 0.00001 -3.12169 D21 -3.13728 0.00000 0.00030 0.00000 0.00029 -3.13699 D22 0.01628 0.00000 0.00012 -0.00004 0.00008 0.01636 D23 0.05334 -0.00001 -0.00011 0.00000 -0.00011 0.05322 D24 -3.06953 0.00000 -0.00025 0.00016 -0.00008 -3.06961 D25 -3.09983 0.00000 0.00006 0.00003 0.00009 -3.09974 D26 0.06049 0.00000 -0.00007 0.00019 0.00012 0.06061 D27 -0.07476 0.00001 -0.00007 -0.00004 -0.00011 -0.07487 D28 -2.22514 0.00000 -0.00015 -0.00036 -0.00051 -2.22565 D29 2.03961 0.00000 -0.00029 -0.00021 -0.00050 2.03911 D30 3.04686 0.00000 0.00008 -0.00022 -0.00014 3.04672 D31 0.89648 0.00000 -0.00001 -0.00054 -0.00055 0.89593 D32 -1.12195 0.00000 -0.00014 -0.00039 -0.00053 -1.12249 D33 3.11262 0.00000 -0.00007 0.00009 0.00002 3.11265 D34 -0.00959 0.00000 -0.00021 0.00027 0.00006 -0.00953 D35 0.03909 0.00000 0.00019 0.00007 0.00026 0.03935 D36 -3.11943 -0.00001 0.00010 -0.00010 0.00001 -3.11943 D37 2.19233 0.00000 0.00046 0.00027 0.00073 2.19306 D38 -0.96619 0.00000 0.00037 0.00010 0.00047 -0.96572 D39 -2.08748 0.00001 0.00038 0.00029 0.00067 -2.08681 D40 1.03718 0.00001 0.00030 0.00012 0.00042 1.03760 D41 -2.72370 0.00000 -0.00085 -0.00058 -0.00143 -2.72513 D42 -0.63889 -0.00001 -0.00097 -0.00062 -0.00159 -0.64048 D43 1.49409 0.00000 -0.00091 -0.00059 -0.00150 1.49258 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-6.351720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036278 -0.214678 0.044088 2 6 0 0.084312 0.385380 1.427650 3 6 0 1.322883 0.149187 2.292258 4 6 0 2.478702 -0.587731 1.844778 5 6 0 3.607925 -0.776312 2.610908 6 6 0 3.667576 -0.241933 3.910794 7 6 0 2.469170 0.476684 4.487932 8 6 0 1.319053 0.644540 3.553761 9 1 0 0.445716 1.174937 3.923764 10 1 0 2.779079 1.464327 4.856618 11 17 0 1.870234 -0.443969 5.944715 12 8 0 4.784653 -0.382054 4.548835 13 6 0 5.071453 0.124315 5.887559 14 1 0 6.155814 0.212975 5.913874 15 1 0 4.597356 1.094156 6.047723 16 1 0 4.720953 -0.608297 6.614273 17 1 0 4.467730 -1.321085 2.236378 18 1 0 2.466287 -1.018386 0.847286 19 8 0 -0.814684 1.051271 1.895692 20 1 0 -0.916868 0.045709 -0.417798 21 1 0 0.852800 0.168267 -0.581857 22 1 0 0.129930 -1.307630 0.081232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508848 0.000000 3 C 2.615726 1.528854 0.000000 4 C 3.057301 2.618022 1.441944 0.000000 5 C 4.434034 3.894287 2.485860 1.377557 0.000000 6 C 5.304572 4.404464 2.875798 2.408614 1.406706 7 C 5.113189 3.880878 2.498442 2.849445 2.527841 8 C 3.834263 2.472265 1.355278 2.404974 2.854247 9 H 4.141323 2.642839 2.117403 3.400326 3.940879 10 H 5.788131 4.492629 3.228938 3.656823 3.278820 11 Cl 6.183314 4.927597 3.740570 4.147335 3.774160 12 O 6.547353 5.694203 4.166317 3.559725 2.301236 13 C 7.721014 6.695559 5.194091 4.855250 3.699930 14 H 8.490347 7.551096 6.039651 5.542547 4.287191 15 H 7.652458 6.497307 5.071356 4.998219 4.036003 16 H 8.078890 7.027581 5.549817 5.270313 4.158605 17 H 5.066364 4.772883 3.472014 2.155781 1.084581 18 H 2.682539 2.825099 2.181408 1.086558 2.114782 19 O 2.399000 1.212711 2.353766 3.679036 4.838497 20 H 1.090700 2.126833 3.517329 4.129211 5.506590 21 H 1.097799 2.162367 2.912367 3.017225 4.321654 22 H 1.097586 2.163610 2.904151 3.024082 4.333360 6 7 8 9 10 6 C 0.000000 7 C 1.511846 0.000000 8 C 2.535522 1.491182 0.000000 9 H 3.519670 2.213642 1.086711 0.000000 10 H 2.143674 1.098823 2.121595 2.529535 0.000000 11 Cl 2.721781 1.824429 2.684271 2.955393 2.377298 12 O 1.294060 2.470344 3.748926 4.652022 2.743388 13 C 2.452062 2.975734 4.449467 5.133979 2.848412 14 H 3.226546 3.961590 5.399133 6.123000 3.753134 15 H 2.686278 2.709870 4.143583 4.664102 2.204970 16 H 2.924487 3.281621 4.744393 5.356904 3.340060 17 H 2.146737 3.506524 3.938698 5.025335 4.180397 18 H 3.380984 3.935676 3.377347 4.284634 4.726145 19 O 5.081699 4.222979 2.732664 2.391020 4.674700 20 H 6.311622 5.976386 4.596871 4.688385 6.594844 21 H 5.317437 5.330154 4.188981 4.634623 5.913319 22 H 5.321296 5.298568 4.157335 4.585620 6.124218 11 12 13 14 15 11 Cl 0.000000 12 O 3.232050 0.000000 13 C 3.251771 1.459742 0.000000 14 H 4.335749 2.024221 1.088298 0.000000 15 H 3.132672 2.112094 1.091334 1.795323 0.000000 16 H 2.932901 2.078769 1.089809 1.795514 1.798500 17 H 4.611732 2.515885 3.973007 4.327463 4.514038 18 H 5.164205 4.413752 5.787660 6.387423 6.004068 19 O 5.083218 6.359729 7.172228 8.089274 6.821391 20 H 6.963425 7.573491 8.696188 9.494255 8.562060 21 H 6.633713 6.487397 7.723491 8.385611 7.670092 22 H 6.176973 6.517868 7.757741 8.523099 7.831059 16 17 18 19 20 16 H 0.000000 17 H 4.442764 0.000000 18 H 6.205629 2.454991 0.000000 19 O 7.460727 5.800692 4.018383 0.000000 20 H 9.036746 6.156839 3.765431 2.524645 0.000000 21 H 8.206702 4.819578 2.460474 3.114234 1.781477 22 H 8.015434 4.843691 2.475694 3.122335 1.782231 21 22 21 H 0.000000 22 H 1.772146 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966918 0.768095 -0.307592 2 6 0 -2.941513 -0.237408 0.155148 3 6 0 -1.461229 0.141749 0.106214 4 6 0 -0.982723 1.432496 -0.322980 5 6 0 0.348395 1.786781 -0.339467 6 6 0 1.323431 0.859074 0.069783 7 6 0 0.915265 -0.543395 0.459858 8 6 0 -0.554005 -0.797967 0.467677 9 1 0 -0.889815 -1.788322 0.763260 10 1 0 1.325719 -0.780068 1.451284 11 17 0 1.676802 -1.727355 -0.700676 12 8 0 2.547188 1.277874 0.109989 13 6 0 3.702951 0.494837 0.536497 14 1 0 4.430829 1.240590 0.850245 15 1 0 3.441947 -0.166992 1.364066 16 1 0 4.068100 -0.072623 -0.319272 17 1 0 0.672916 2.773519 -0.651474 18 1 0 -1.707500 2.173022 -0.649976 19 8 0 -3.230387 -1.340562 0.567786 20 1 0 -4.959245 0.325470 -0.212741 21 1 0 -3.924823 1.683192 0.297378 22 1 0 -3.800094 1.053181 -1.354297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5887272 0.4802706 0.3935820 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1748257936 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000008 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.317451004 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003710 -0.000001803 -0.000000924 2 6 -0.000010692 -0.000004101 0.000003654 3 6 0.000017868 -0.000007886 -0.000014901 4 6 -0.000006601 0.000001620 -0.000000266 5 6 -0.000009337 0.000000674 0.000002909 6 6 0.000035395 -0.000024852 0.000001288 7 6 -0.000031669 0.000052115 -0.000020922 8 6 0.000000648 -0.000002021 0.000009561 9 1 0.000001182 -0.000000067 0.000000478 10 1 0.000005203 -0.000009942 0.000002925 11 17 -0.000005475 -0.000011961 0.000017112 12 8 -0.000001339 0.000021283 0.000022141 13 6 -0.000004679 -0.000013754 -0.000032549 14 1 0.000000784 0.000002999 0.000005818 15 1 0.000001124 0.000002968 0.000003894 16 1 -0.000000558 0.000001878 0.000005380 17 1 -0.000000179 -0.000002372 -0.000000401 18 1 0.000003721 0.000001544 0.000000062 19 8 0.000000788 -0.000002614 -0.000003693 20 1 0.000000428 -0.000002605 -0.000002632 21 1 0.000002841 -0.000000983 0.000001070 22 1 -0.000003163 -0.000000120 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052115 RMS 0.000012327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030307 RMS 0.000005754 Search for a local minimum. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -9.66D-08 DEPred=-6.35D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.27D-03 DXMaxT set to 1.47D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00343 0.00540 0.00778 0.01370 Eigenvalues --- 0.01570 0.01875 0.01986 0.02127 0.02448 Eigenvalues --- 0.02661 0.03074 0.03474 0.04442 0.07186 Eigenvalues --- 0.07287 0.07429 0.10237 0.10724 0.11330 Eigenvalues --- 0.14414 0.15739 0.15790 0.15993 0.16007 Eigenvalues --- 0.16027 0.16029 0.16142 0.16455 0.18266 Eigenvalues --- 0.21072 0.22462 0.23614 0.24517 0.25019 Eigenvalues --- 0.25204 0.25494 0.26952 0.30085 0.31868 Eigenvalues --- 0.32631 0.33275 0.33656 0.34009 0.34133 Eigenvalues --- 0.34197 0.34270 0.34683 0.34971 0.35047 Eigenvalues --- 0.35441 0.36981 0.40446 0.41397 0.43626 Eigenvalues --- 0.47975 0.50872 0.57368 0.67072 0.97253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.19071933D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38446 -0.43640 -0.03249 0.11214 -0.02770 Iteration 1 RMS(Cart)= 0.00016090 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85131 0.00000 0.00000 -0.00001 0.00000 2.85130 R2 2.06112 0.00000 0.00000 0.00000 0.00000 2.06113 R3 2.07454 0.00000 0.00001 0.00000 0.00000 2.07454 R4 2.07414 0.00000 -0.00001 0.00000 -0.00001 2.07413 R5 2.88911 0.00001 0.00001 0.00002 0.00003 2.88915 R6 2.29169 0.00000 -0.00001 0.00000 -0.00001 2.29168 R7 2.72488 -0.00001 -0.00001 -0.00001 -0.00002 2.72486 R8 2.56110 0.00001 -0.00002 0.00003 0.00001 2.56111 R9 2.60321 0.00000 -0.00001 0.00001 0.00000 2.60321 R10 2.05330 0.00000 0.00000 0.00000 0.00000 2.05329 R11 2.65829 0.00000 -0.00001 0.00001 0.00000 2.65829 R12 2.04956 0.00000 0.00001 0.00000 0.00001 2.04957 R13 2.85697 0.00003 0.00006 0.00004 0.00010 2.85707 R14 2.44542 0.00000 -0.00001 0.00000 0.00000 2.44541 R15 2.81792 0.00000 0.00002 -0.00003 -0.00001 2.81792 R16 2.07647 -0.00001 -0.00004 0.00000 -0.00004 2.07643 R17 3.44767 0.00002 0.00012 0.00003 0.00015 3.44782 R18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05358 R19 2.75851 -0.00002 -0.00009 -0.00001 -0.00010 2.75841 R20 2.05658 0.00000 0.00001 0.00000 0.00001 2.05659 R21 2.06232 0.00000 0.00001 0.00000 0.00001 2.06233 R22 2.05944 0.00000 0.00001 0.00000 0.00001 2.05945 A1 1.89778 0.00000 0.00001 0.00001 0.00001 1.89780 A2 1.93953 0.00000 -0.00004 0.00000 -0.00004 1.93949 A3 1.94149 0.00000 0.00005 -0.00002 0.00002 1.94152 A4 1.90206 0.00000 0.00000 0.00001 0.00001 1.90208 A5 1.90352 0.00000 -0.00003 0.00000 -0.00003 1.90350 A6 1.87883 0.00000 0.00001 0.00001 0.00002 1.87885 A7 2.07478 0.00000 -0.00001 -0.00001 -0.00002 2.07476 A8 2.15157 0.00000 0.00002 -0.00001 0.00001 2.15158 A9 2.05683 0.00000 -0.00001 0.00003 0.00001 2.05685 A10 2.15655 0.00000 0.00002 0.00000 0.00002 2.15657 A11 2.05742 0.00000 -0.00002 0.00001 -0.00002 2.05740 A12 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A13 2.15849 0.00000 0.00000 0.00001 0.00000 2.15849 A14 2.06950 0.00000 0.00001 0.00000 0.00001 2.06951 A15 2.05519 0.00000 -0.00001 0.00000 -0.00001 2.05518 A16 2.09056 0.00001 0.00002 0.00001 0.00003 2.09060 A17 2.12534 -0.00001 -0.00003 -0.00001 -0.00003 2.12530 A18 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A19 2.09406 -0.00001 -0.00002 -0.00002 -0.00005 2.09401 A20 2.03878 0.00000 0.00001 0.00001 0.00002 2.03880 A21 2.15019 0.00001 0.00002 0.00001 0.00003 2.15021 A22 2.01057 0.00000 -0.00001 0.00002 0.00001 2.01058 A23 1.90896 0.00000 0.00006 -0.00003 0.00003 1.90898 A24 1.90200 -0.00001 -0.00010 0.00000 -0.00010 1.90190 A25 1.90345 0.00001 0.00009 0.00004 0.00013 1.90358 A26 1.87950 0.00000 -0.00004 0.00000 -0.00004 1.87946 A27 1.85276 0.00000 -0.00001 -0.00002 -0.00003 1.85273 A28 2.14099 0.00000 0.00001 0.00000 0.00001 2.14100 A29 2.09161 0.00000 0.00004 -0.00002 0.00002 2.09163 A30 2.05046 0.00000 -0.00005 0.00002 -0.00003 2.05043 A31 2.19471 0.00002 0.00000 0.00006 0.00005 2.19477 A32 1.81955 0.00001 0.00002 0.00004 0.00006 1.81961 A33 1.93640 0.00001 0.00003 0.00000 0.00002 1.93642 A34 1.89143 0.00000 0.00002 0.00004 0.00005 1.89148 A35 1.93575 0.00000 -0.00002 -0.00003 -0.00005 1.93569 A36 1.93809 0.00000 -0.00003 -0.00002 -0.00005 1.93805 A37 1.93887 0.00000 -0.00001 -0.00002 -0.00003 1.93884 D1 3.13102 0.00000 0.00018 0.00014 0.00032 3.13134 D2 -0.01062 0.00000 0.00006 0.00018 0.00024 -0.01038 D3 -1.05865 0.00000 0.00016 0.00016 0.00032 -1.05833 D4 2.08290 0.00000 0.00004 0.00019 0.00024 2.08314 D5 1.03448 0.00000 0.00018 0.00016 0.00033 1.03481 D6 -2.10715 0.00000 0.00006 0.00019 0.00025 -2.10690 D7 0.03412 0.00000 -0.00017 -0.00018 -0.00034 0.03378 D8 -3.08915 0.00000 -0.00016 -0.00015 -0.00031 -3.08946 D9 -3.10743 0.00000 -0.00006 -0.00021 -0.00026 -3.10769 D10 0.05248 0.00000 -0.00005 -0.00018 -0.00023 0.05225 D11 3.11512 0.00000 -0.00001 0.00014 0.00013 3.11525 D12 -0.02291 0.00000 0.00002 0.00008 0.00010 -0.02281 D13 -0.04490 0.00000 -0.00002 0.00011 0.00009 -0.04481 D14 3.10026 0.00000 0.00001 0.00005 0.00006 3.10032 D15 -3.14153 0.00000 -0.00001 -0.00005 -0.00005 -3.14158 D16 0.01764 0.00000 0.00006 -0.00007 -0.00001 0.01763 D17 0.01744 0.00000 0.00000 -0.00002 -0.00002 0.01742 D18 -3.10658 0.00000 0.00007 -0.00004 0.00002 -3.10656 D19 0.00814 0.00000 0.00004 -0.00011 -0.00007 0.00807 D20 -3.12169 0.00000 -0.00001 -0.00007 -0.00008 -3.12177 D21 -3.13699 0.00000 0.00001 -0.00006 -0.00005 -3.13704 D22 0.01636 0.00000 -0.00004 -0.00001 -0.00005 0.01631 D23 0.05322 0.00000 -0.00004 0.00003 -0.00001 0.05321 D24 -3.06961 0.00000 -0.00005 0.00006 0.00001 -3.06960 D25 -3.09974 0.00000 0.00001 -0.00002 -0.00001 -3.09975 D26 0.06061 0.00000 0.00000 0.00002 0.00002 0.06063 D27 -0.07487 0.00000 0.00002 0.00005 0.00008 -0.07479 D28 -2.22565 -0.00001 -0.00014 0.00002 -0.00012 -2.22577 D29 2.03911 0.00000 -0.00011 0.00006 -0.00005 2.03907 D30 3.04672 0.00000 0.00003 0.00002 0.00005 3.04677 D31 0.89593 -0.00001 -0.00014 -0.00002 -0.00015 0.89578 D32 -1.12249 0.00000 -0.00010 0.00002 -0.00008 -1.12256 D33 3.11265 0.00000 0.00004 0.00013 0.00017 3.11281 D34 -0.00953 0.00000 0.00003 0.00016 0.00020 -0.00933 D35 0.03935 0.00000 0.00000 -0.00006 -0.00006 0.03929 D36 -3.11943 0.00000 -0.00007 -0.00003 -0.00010 -3.11952 D37 2.19306 0.00000 0.00014 -0.00006 0.00009 2.19314 D38 -0.96572 0.00000 0.00008 -0.00003 0.00005 -0.96567 D39 -2.08681 0.00000 0.00016 -0.00006 0.00010 -2.08671 D40 1.03760 0.00000 0.00010 -0.00004 0.00006 1.03766 D41 -2.72513 0.00000 0.00007 -0.00033 -0.00026 -2.72539 D42 -0.64048 0.00000 0.00007 -0.00034 -0.00027 -0.64075 D43 1.49258 0.00000 0.00008 -0.00035 -0.00026 1.49232 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.085343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2127 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4419 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3553 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3776 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4067 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5118 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2941 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4912 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0988 -DE/DX = 0.0 ! ! R17 R(7,11) 1.8244 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0867 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4597 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0913 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.735 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.1267 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.2394 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.9803 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.0639 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.6492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8763 -DE/DX = 0.0 ! ! A8 A(1,2,19) 123.2759 -DE/DX = 0.0 ! ! A9 A(3,2,19) 117.8478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5613 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8813 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.5494 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.6721 -DE/DX = 0.0 ! ! A14 A(3,4,18) 118.5739 -DE/DX = 0.0 ! ! A15 A(5,4,18) 117.7537 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7804 -DE/DX = 0.0 ! ! A17 A(4,5,17) 121.7728 -DE/DX = 0.0 ! ! A18 A(6,5,17) 118.4435 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9807 -DE/DX = 0.0 ! ! A20 A(5,6,12) 116.8134 -DE/DX = 0.0 ! ! A21 A(7,6,12) 123.1966 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.197 -DE/DX = 0.0 ! ! A23 A(6,7,10) 109.3752 -DE/DX = 0.0 ! ! A24 A(6,7,11) 108.9767 -DE/DX = 0.0 ! ! A25 A(8,7,10) 109.0594 -DE/DX = 0.0 ! ! A26 A(8,7,11) 107.6875 -DE/DX = 0.0 ! ! A27 A(10,7,11) 106.1553 -DE/DX = 0.0 ! ! A28 A(3,8,7) 122.6697 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.8403 -DE/DX = 0.0 ! ! A30 A(7,8,9) 117.4828 -DE/DX = 0.0 ! ! A31 A(6,12,13) 125.7479 -DE/DX = 0.0 ! ! A32 A(12,13,14) 104.2526 -DE/DX = 0.0 ! ! A33 A(12,13,15) 110.9475 -DE/DX = 0.0 ! ! A34 A(12,13,16) 108.3707 -DE/DX = 0.0 ! ! A35 A(14,13,15) 110.91 -DE/DX = 0.0 ! ! A36 A(14,13,16) 111.0445 -DE/DX = 0.0 ! ! A37 A(15,13,16) 111.0893 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.394 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -0.6083 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.6562 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 119.3415 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.2714 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -120.7309 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.9552 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -176.9955 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) -178.0427 -DE/DX = 0.0 ! ! D10 D(19,2,3,8) 3.0066 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.4833 -DE/DX = 0.0 ! ! D12 D(2,3,4,18) -1.3125 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -2.5725 -DE/DX = 0.0 ! ! D14 D(8,3,4,18) 177.6316 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.9964 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 1.0106 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.999 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -177.994 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.4664 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) -178.8598 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) -179.7362 -DE/DX = 0.0 ! ! D22 D(18,4,5,17) 0.9376 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 3.0494 -DE/DX = 0.0 ! ! D24 D(4,5,6,12) -175.8757 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) -177.602 -DE/DX = 0.0 ! ! D26 D(17,5,6,12) 3.4728 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -4.2895 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -127.5204 -DE/DX = 0.0 ! ! D29 D(5,6,7,11) 116.8326 -DE/DX = 0.0 ! ! D30 D(12,6,7,8) 174.5641 -DE/DX = 0.0 ! ! D31 D(12,6,7,10) 51.3333 -DE/DX = 0.0 ! ! D32 D(12,6,7,11) -64.3137 -DE/DX = 0.0 ! ! D33 D(5,6,12,13) 178.3415 -DE/DX = 0.0 ! ! D34 D(7,6,12,13) -0.5459 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 2.2546 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -178.7299 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 125.6529 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -55.3316 -DE/DX = 0.0 ! ! D39 D(11,7,8,3) -119.5654 -DE/DX = 0.0 ! ! D40 D(11,7,8,9) 59.4501 -DE/DX = 0.0 ! ! D41 D(6,12,13,14) -156.1384 -DE/DX = 0.0 ! ! D42 D(6,12,13,15) -36.6968 -DE/DX = 0.0 ! ! D43 D(6,12,13,16) 85.5186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036278 -0.214678 0.044088 2 6 0 0.084312 0.385380 1.427650 3 6 0 1.322883 0.149187 2.292258 4 6 0 2.478702 -0.587731 1.844778 5 6 0 3.607925 -0.776312 2.610908 6 6 0 3.667576 -0.241933 3.910794 7 6 0 2.469170 0.476684 4.487932 8 6 0 1.319053 0.644540 3.553761 9 1 0 0.445716 1.174937 3.923764 10 1 0 2.779079 1.464327 4.856618 11 17 0 1.870234 -0.443969 5.944715 12 8 0 4.784653 -0.382054 4.548835 13 6 0 5.071453 0.124315 5.887559 14 1 0 6.155814 0.212975 5.913874 15 1 0 4.597356 1.094156 6.047723 16 1 0 4.720953 -0.608297 6.614273 17 1 0 4.467730 -1.321085 2.236378 18 1 0 2.466287 -1.018386 0.847286 19 8 0 -0.814684 1.051271 1.895692 20 1 0 -0.916868 0.045709 -0.417798 21 1 0 0.852800 0.168267 -0.581857 22 1 0 0.129930 -1.307630 0.081232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508848 0.000000 3 C 2.615726 1.528854 0.000000 4 C 3.057301 2.618022 1.441944 0.000000 5 C 4.434034 3.894287 2.485860 1.377557 0.000000 6 C 5.304572 4.404464 2.875798 2.408614 1.406706 7 C 5.113189 3.880878 2.498442 2.849445 2.527841 8 C 3.834263 2.472265 1.355278 2.404974 2.854247 9 H 4.141323 2.642839 2.117403 3.400326 3.940879 10 H 5.788131 4.492629 3.228938 3.656823 3.278820 11 Cl 6.183314 4.927597 3.740570 4.147335 3.774160 12 O 6.547353 5.694203 4.166317 3.559725 2.301236 13 C 7.721014 6.695559 5.194091 4.855250 3.699930 14 H 8.490347 7.551096 6.039651 5.542547 4.287191 15 H 7.652458 6.497307 5.071356 4.998219 4.036003 16 H 8.078890 7.027581 5.549817 5.270313 4.158605 17 H 5.066364 4.772883 3.472014 2.155781 1.084581 18 H 2.682539 2.825099 2.181408 1.086558 2.114782 19 O 2.399000 1.212711 2.353766 3.679036 4.838497 20 H 1.090700 2.126833 3.517329 4.129211 5.506590 21 H 1.097799 2.162367 2.912367 3.017225 4.321654 22 H 1.097586 2.163610 2.904151 3.024082 4.333360 6 7 8 9 10 6 C 0.000000 7 C 1.511846 0.000000 8 C 2.535522 1.491182 0.000000 9 H 3.519670 2.213642 1.086711 0.000000 10 H 2.143674 1.098823 2.121595 2.529535 0.000000 11 Cl 2.721781 1.824429 2.684271 2.955393 2.377298 12 O 1.294060 2.470344 3.748926 4.652022 2.743388 13 C 2.452062 2.975734 4.449467 5.133979 2.848412 14 H 3.226546 3.961590 5.399133 6.123000 3.753134 15 H 2.686278 2.709870 4.143583 4.664102 2.204970 16 H 2.924487 3.281621 4.744393 5.356904 3.340060 17 H 2.146737 3.506524 3.938698 5.025335 4.180397 18 H 3.380984 3.935676 3.377347 4.284634 4.726145 19 O 5.081699 4.222979 2.732664 2.391020 4.674700 20 H 6.311622 5.976386 4.596871 4.688385 6.594844 21 H 5.317437 5.330154 4.188981 4.634623 5.913319 22 H 5.321296 5.298568 4.157335 4.585620 6.124218 11 12 13 14 15 11 Cl 0.000000 12 O 3.232050 0.000000 13 C 3.251771 1.459742 0.000000 14 H 4.335749 2.024221 1.088298 0.000000 15 H 3.132672 2.112094 1.091334 1.795323 0.000000 16 H 2.932901 2.078769 1.089809 1.795514 1.798500 17 H 4.611732 2.515885 3.973007 4.327463 4.514038 18 H 5.164205 4.413752 5.787660 6.387423 6.004068 19 O 5.083218 6.359729 7.172228 8.089274 6.821391 20 H 6.963425 7.573491 8.696188 9.494255 8.562060 21 H 6.633713 6.487397 7.723491 8.385611 7.670092 22 H 6.176973 6.517868 7.757741 8.523099 7.831059 16 17 18 19 20 16 H 0.000000 17 H 4.442764 0.000000 18 H 6.205629 2.454991 0.000000 19 O 7.460727 5.800692 4.018383 0.000000 20 H 9.036746 6.156839 3.765431 2.524645 0.000000 21 H 8.206702 4.819578 2.460474 3.114234 1.781477 22 H 8.015434 4.843691 2.475694 3.122335 1.782231 21 22 21 H 0.000000 22 H 1.772146 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966918 0.768095 -0.307592 2 6 0 -2.941513 -0.237408 0.155148 3 6 0 -1.461229 0.141749 0.106214 4 6 0 -0.982723 1.432496 -0.322980 5 6 0 0.348395 1.786781 -0.339467 6 6 0 1.323431 0.859074 0.069783 7 6 0 0.915265 -0.543395 0.459858 8 6 0 -0.554005 -0.797967 0.467677 9 1 0 -0.889815 -1.788322 0.763260 10 1 0 1.325719 -0.780068 1.451284 11 17 0 1.676802 -1.727355 -0.700676 12 8 0 2.547188 1.277874 0.109989 13 6 0 3.702951 0.494837 0.536497 14 1 0 4.430829 1.240590 0.850245 15 1 0 3.441947 -0.166992 1.364066 16 1 0 4.068100 -0.072623 -0.319272 17 1 0 0.672916 2.773519 -0.651474 18 1 0 -1.707500 2.173022 -0.649976 19 8 0 -3.230387 -1.340562 0.567786 20 1 0 -4.959245 0.325470 -0.212741 21 1 0 -3.924823 1.683192 0.297378 22 1 0 -3.800094 1.053181 -1.354297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5887272 0.4802706 0.3935820 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.72185 -19.41760 -19.28414 -10.50431 -10.46024 Alpha occ. eigenvalues -- -10.42724 -10.42273 -10.42016 -10.40636 -10.39231 Alpha occ. eigenvalues -- -10.38751 -10.32009 -9.63736 -7.40278 -7.39086 Alpha occ. eigenvalues -- -7.39054 -1.30430 -1.18664 -1.07653 -1.02117 Alpha occ. eigenvalues -- -0.97175 -0.93233 -0.90447 -0.87553 -0.81776 Alpha occ. eigenvalues -- -0.79814 -0.73823 -0.72369 -0.69512 -0.68006 Alpha occ. eigenvalues -- -0.65327 -0.63893 -0.63122 -0.61615 -0.61354 Alpha occ. eigenvalues -- -0.58262 -0.57981 -0.57267 -0.56000 -0.55249 Alpha occ. eigenvalues -- -0.53006 -0.52189 -0.51936 -0.49272 -0.48193 Alpha occ. eigenvalues -- -0.47606 -0.43061 -0.39663 Alpha virt. eigenvalues -- -0.30296 -0.21319 -0.16827 -0.13002 -0.08555 Alpha virt. eigenvalues -- -0.08257 -0.05252 -0.03811 -0.02670 -0.01572 Alpha virt. eigenvalues -- -0.00443 0.00130 0.00952 0.02109 0.03302 Alpha virt. eigenvalues -- 0.04674 0.05194 0.05544 0.08501 0.10335 Alpha virt. eigenvalues -- 0.12646 0.15330 0.18702 0.19505 0.21405 Alpha virt. eigenvalues -- 0.26372 0.27534 0.28237 0.29402 0.31000 Alpha virt. eigenvalues -- 0.32487 0.33255 0.35715 0.36431 0.37651 Alpha virt. eigenvalues -- 0.39047 0.39576 0.40260 0.41368 0.42581 Alpha virt. eigenvalues -- 0.44321 0.44962 0.45830 0.47324 0.49727 Alpha virt. eigenvalues -- 0.51627 0.54082 0.55320 0.57733 0.59734 Alpha virt. eigenvalues -- 0.60950 0.61640 0.64052 0.65265 0.65857 Alpha virt. eigenvalues -- 0.67039 0.68799 0.69692 0.70825 0.70888 Alpha virt. eigenvalues -- 0.72769 0.73779 0.74131 0.74979 0.77615 Alpha virt. eigenvalues -- 0.79150 0.80878 0.81953 0.82807 0.83949 Alpha virt. eigenvalues -- 0.85220 0.87457 0.89467 0.91266 0.91879 Alpha virt. eigenvalues -- 0.94449 0.95872 1.00846 1.03506 1.04809 Alpha virt. eigenvalues -- 1.07671 1.09596 1.14229 1.15688 1.17208 Alpha virt. eigenvalues -- 1.19468 1.24564 1.25909 1.27639 1.30231 Alpha virt. eigenvalues -- 1.32524 1.34629 1.36362 1.43291 1.50474 Alpha virt. eigenvalues -- 1.52359 1.55189 1.58053 1.58810 1.61334 Alpha virt. eigenvalues -- 1.62904 1.63607 1.68400 1.70666 1.71317 Alpha virt. eigenvalues -- 1.76054 1.77112 1.79380 1.80669 1.82083 Alpha virt. eigenvalues -- 1.83853 1.88281 1.88927 1.90284 1.91734 Alpha virt. eigenvalues -- 1.92122 1.99634 2.01687 2.03202 2.06566 Alpha virt. eigenvalues -- 2.07428 2.08524 2.10994 2.11748 2.15324 Alpha virt. eigenvalues -- 2.22520 2.25973 2.26901 2.33217 2.36244 Alpha virt. eigenvalues -- 2.37872 2.39052 2.44185 2.47322 2.48557 Alpha virt. eigenvalues -- 2.55635 2.57962 2.58891 2.76173 2.77581 Alpha virt. eigenvalues -- 2.83685 2.87380 3.00514 3.12800 3.81056 Alpha virt. eigenvalues -- 3.84895 3.88999 3.94023 4.01416 4.08556 Alpha virt. eigenvalues -- 4.11713 4.13791 4.15927 4.26079 4.37067 Alpha virt. eigenvalues -- 4.55364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353692 0.340289 -0.127381 -0.005135 -0.000051 -0.000014 2 C 0.340289 4.514429 0.231336 -0.032747 0.003519 -0.000359 3 C -0.127381 0.231336 5.097456 0.411263 -0.025999 -0.025195 4 C -0.005135 -0.032747 0.411263 5.006761 0.498466 0.003038 5 C -0.000051 0.003519 -0.025999 0.498466 4.986474 0.490509 6 C -0.000014 -0.000359 -0.025195 0.003038 0.490509 4.605642 7 C -0.000108 0.006137 -0.012952 -0.035554 -0.048543 0.251375 8 C 0.010693 -0.025335 0.510339 -0.058098 -0.034928 -0.010063 9 H 0.000825 -0.007058 -0.032100 0.005355 0.000014 0.002533 10 H 0.000002 -0.000083 0.000955 -0.000212 0.003298 -0.035979 11 Cl 0.000004 -0.000170 0.002498 -0.001913 0.005124 -0.050579 12 O 0.000000 0.000000 0.000167 0.002908 -0.054100 0.343497 13 C 0.000000 0.000000 -0.000034 -0.000095 0.003830 -0.033558 14 H 0.000000 0.000000 0.000000 0.000002 -0.000104 0.002140 15 H 0.000000 0.000000 -0.000019 0.000033 -0.000054 -0.007196 16 H 0.000000 0.000000 0.000001 0.000006 -0.000095 -0.001484 17 H 0.000005 -0.000019 0.003321 -0.029660 0.362786 -0.036401 18 H 0.008225 -0.008262 -0.033961 0.356756 -0.037615 0.004418 19 O -0.081738 0.594208 -0.096129 0.003955 -0.000048 -0.000018 20 H 0.358001 -0.018947 0.005318 0.000036 0.000000 0.000000 21 H 0.350488 -0.020280 0.001812 0.000367 0.000102 0.000003 22 H 0.351162 -0.020596 0.002137 0.000295 0.000094 0.000003 7 8 9 10 11 12 1 C -0.000108 0.010693 0.000825 0.000002 0.000004 0.000000 2 C 0.006137 -0.025335 -0.007058 -0.000083 -0.000170 0.000000 3 C -0.012952 0.510339 -0.032100 0.000955 0.002498 0.000167 4 C -0.035554 -0.058098 0.005355 -0.000212 -0.001913 0.002908 5 C -0.048543 -0.034928 0.000014 0.003298 0.005124 -0.054100 6 C 0.251375 -0.010063 0.002533 -0.035979 -0.050579 0.343497 7 C 5.513014 0.228055 -0.038508 0.348023 0.251136 -0.053102 8 C 0.228055 5.198216 0.352304 -0.031136 -0.060726 0.002513 9 H -0.038508 0.352304 0.444355 -0.002069 0.000572 -0.000030 10 H 0.348023 -0.031136 -0.002069 0.477254 -0.040270 -0.002941 11 Cl 0.251136 -0.060726 0.000572 -0.040270 16.812067 -0.003694 12 O -0.053102 0.002513 -0.000030 -0.002941 -0.003694 8.047983 13 C -0.006144 0.000626 0.000001 0.000872 0.000052 0.191070 14 H 0.000016 0.000001 0.000000 -0.000094 0.000541 -0.027249 15 H 0.005730 0.000006 0.000011 0.004685 -0.003309 -0.025731 16 H 0.000011 -0.000039 0.000000 -0.000206 0.001331 -0.025280 17 H 0.005452 -0.000366 0.000009 -0.000091 -0.000116 -0.000796 18 H -0.000193 0.006394 -0.000106 0.000006 -0.000004 -0.000050 19 O 0.001022 0.003698 0.020438 0.000006 0.000020 0.000000 20 H 0.000001 -0.000133 -0.000019 0.000000 0.000000 0.000000 21 H -0.000004 -0.000330 -0.000019 0.000000 0.000000 0.000000 22 H -0.000006 -0.000414 -0.000024 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000005 0.008225 2 C 0.000000 0.000000 0.000000 0.000000 -0.000019 -0.008262 3 C -0.000034 0.000000 -0.000019 0.000001 0.003321 -0.033961 4 C -0.000095 0.000002 0.000033 0.000006 -0.029660 0.356756 5 C 0.003830 -0.000104 -0.000054 -0.000095 0.362786 -0.037615 6 C -0.033558 0.002140 -0.007196 -0.001484 -0.036401 0.004418 7 C -0.006144 0.000016 0.005730 0.000011 0.005452 -0.000193 8 C 0.000626 0.000001 0.000006 -0.000039 -0.000366 0.006394 9 H 0.000001 0.000000 0.000011 0.000000 0.000009 -0.000106 10 H 0.000872 -0.000094 0.004685 -0.000206 -0.000091 0.000006 11 Cl 0.000052 0.000541 -0.003309 0.001331 -0.000116 -0.000004 12 O 0.191070 -0.027249 -0.025731 -0.025280 -0.000796 -0.000050 13 C 4.985048 0.380808 0.363433 0.375093 -0.000169 0.000002 14 H 0.380808 0.448761 -0.024375 -0.022732 -0.000020 0.000000 15 H 0.363433 -0.024375 0.513559 -0.027985 0.000017 0.000000 16 H 0.375093 -0.022732 -0.027985 0.458971 0.000008 0.000000 17 H -0.000169 -0.000020 0.000017 0.000008 0.474941 -0.004982 18 H 0.000002 0.000000 0.000000 0.000000 -0.004982 0.483032 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000150 21 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.001351 22 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.001255 19 20 21 22 1 C -0.081738 0.358001 0.350488 0.351162 2 C 0.594208 -0.018947 -0.020280 -0.020596 3 C -0.096129 0.005318 0.001812 0.002137 4 C 0.003955 0.000036 0.000367 0.000295 5 C -0.000048 0.000000 0.000102 0.000094 6 C -0.000018 0.000000 0.000003 0.000003 7 C 0.001022 0.000001 -0.000004 -0.000006 8 C 0.003698 -0.000133 -0.000330 -0.000414 9 H 0.020438 -0.000019 -0.000019 -0.000024 10 H 0.000006 0.000000 0.000000 0.000000 11 Cl 0.000020 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000003 -0.000003 18 H 0.000059 -0.000150 0.001351 0.001255 19 O 7.947581 0.004055 0.001170 0.001245 20 H 0.004055 0.456907 -0.017436 -0.017395 21 H 0.001170 -0.017436 0.518712 -0.028183 22 H 0.001245 -0.017395 -0.028183 0.516843 Mulliken charges: 1 1 C -0.558960 2 C 0.443937 3 C 0.087164 4 C -0.125826 5 C -0.152678 6 C 0.497688 7 C -0.414859 8 C -0.091278 9 H 0.253514 10 H 0.277980 11 Cl 0.087435 12 O -0.395166 13 C -0.260835 14 H 0.242305 15 H 0.201195 16 H 0.242400 17 H 0.226087 18 H 0.223825 19 O -0.399525 20 H 0.229760 21 H 0.192249 22 H 0.193586 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056636 2 C 0.443937 3 C 0.087164 4 C 0.097999 5 C 0.073409 6 C 0.497688 7 C -0.136878 8 C 0.162236 11 Cl 0.087435 12 O -0.395166 13 C 0.425066 19 O -0.399525 Electronic spatial extent (au): = 2736.6645 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8988 Y= 4.1728 Z= 0.8854 Tot= 5.7789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6572 YY= -66.5847 ZZ= -70.7543 XY= -7.6544 XZ= 8.1571 YZ= -1.7211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3415 YY= -7.5859 ZZ= -11.7556 XY= -7.6544 XZ= 8.1571 YZ= -1.7211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.3350 YYY= 11.2820 ZZZ= 2.7206 XYY= 8.0816 XXY= 38.2682 XXZ= 1.7103 XZZ= 9.6901 YZZ= -3.4949 YYZ= -6.4342 XYZ= 1.5565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1953.4741 YYYY= -655.6102 ZZZZ= -174.7670 XXXY= -41.5711 XXXZ= 88.8909 YYYX= -6.6478 YYYZ= -6.1802 ZZZX= 2.6956 ZZZY= 0.5012 XXYY= -540.2073 XXZZ= -430.0499 YYZZ= -139.8418 XXYZ= 26.2521 YYXZ= 0.8316 ZZXY= -3.7114 N-N= 7.711748257936D+02 E-N=-3.780599242163D+03 KE= 9.532400404636D+02 B after Tr= -0.152484 -0.606572 0.124919 Rot= 0.998962 0.041358 -0.016534 -0.009555 Ang= 5.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 Cl,7,B10,6,A9,5,D8,0 O,6,B11,7,A10,8,D9,0 C,12,B12,6,A11,7,D10,0 H,13,B13,12,A12,6,D11,0 H,13,B14,12,A13,6,D12,0 H,13,B15,12,A14,6,D13,0 H,5,B16,6,A15,7,D14,0 H,4,B17,5,A16,6,D15,0 O,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50884754 B2=1.52885369 B3=1.44194404 B4=1.37755713 B5=1.40670573 B6=1.51184551 B7=1.35527755 B8=1.08671126 B9=1.09882288 B10=1.82442881 B11=1.29405955 B12=1.45974163 B13=1.08829762 B14=1.0913345 B15=1.08980895 B16=1.08458076 B17=1.0865576 B18=1.21271109 B19=1.09070005 B20=1.09779927 B21=1.09758632 A1=118.87631223 A2=123.56127456 A3=123.67210513 A4=119.78036646 A5=119.98071686 A6=118.54939012 A7=119.84028267 A8=109.37518901 A9=108.97666156 A10=123.19660688 A11=125.74786839 A12=104.25260828 A13=110.94751316 A14=108.37069581 A15=118.44351502 A16=117.75369424 A17=117.84781041 A18=108.73498888 A19=111.12671211 A20=111.23941175 D1=1.95518879 D2=178.48334694 D3=0.46643462 D4=3.04943988 D5=-2.5725279 D6=-177.99401134 D7=-127.52036151 D8=116.83264896 D9=174.56410941 D10=-0.54587223 D11=-156.13843147 D12=-36.69679734 D13=85.51859761 D14=-177.60198632 D15=-179.73618119 D16=-178.04265554 D17=179.39402097 D18=-60.65618858 D19=59.27140585 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C9H10Cl1O2(1+)\BESSELMAN\31 -Oct-2015\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10O2 JCE EAS ortho intermediate 2\\1,1\C,0.1477542744,0.1131601279,-0.04069604 46\C,0.1957890199,0.7132182465,1.3428659631\C,1.434360059,0.4770247493 ,2.2074745587\C,2.5901782455,-0.2598929549,1.7599935905\C,3.7194013919 ,-0.4484736425,2.5261241663\C,3.779053037,0.08590489,3.8260096534\C,2. 580646901,0.8045218782,4.4031484546\C,1.4305294772,0.9723778322,3.4689 767977\H,0.5571923126,1.5027748941,3.8389801894\H,2.8905551647,1.79216 51697,4.7718343872\Cl,1.9817108741,-0.1161309182,5.859930718\O,4.89612 9404,-0.0542155269,4.4640510124\C,5.1829293657,0.452153009,5.802775150 3\H,6.2672903392,0.5408126052,5.8290899877\H,4.7088330636,1.4219938335 ,5.9629389873\H,4.8324298056,-0.280458894,6.5294892588\H,4.5792064502, -0.9932471422,2.1515944273\H,2.5777631712,-0.6905480281,0.7625019956\O ,-0.7032069622,1.3791091931,1.8109083268\H,-0.8053911893,0.3735474295, -0.5025821543\H,0.9642769331,0.4961048751,-0.6666411749\H,0.2414067381 ,-0.9797924095,-0.0035516654\\Version=EM64L-G09RevD.01\State=1-A\HF=-9 59.317451\RMSD=7.283e-09\RMSF=1.233e-05\Dipole=2.269384,-0.1329627,0.0 391059\Quadrupole=-1.1979207,-8.9342218,10.1321425,2.5049135,10.174204 1,5.1521879\PG=C01 [X(C9H10Cl1O2)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 36 minutes 33.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 18:42:57 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" ------------------------------------ C9H10O2 JCE EAS ortho intermediate 2 ------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0362776534,-0.2146778586,0.044087887 C,0,0.084312399,0.3853802601,1.4276498947 C,0,1.3228834381,0.1491867629,2.2922584903 C,0,2.4787016246,-0.5877309413,1.844777522 C,0,3.607924771,-0.7763116289,2.6109080979 C,0,3.6675764161,-0.2419330964,3.9107935849 C,0,2.4691702801,0.4766838917,4.4879323861 C,0,1.3190528563,0.6445398458,3.5537607293 H,0,0.4457156916,1.1749369077,3.923764121 H,0,2.7790785438,1.4643271833,4.8566183188 Cl,0,1.8702342532,-0.4439689046,5.9447146496 O,0,4.7846527831,-0.3820535134,4.548834944 C,0,5.0714527448,0.1243150226,5.8875590819 H,0,6.1558137182,0.2129746188,5.9138739193 H,0,4.5973564427,1.0941558471,6.0477229189 H,0,4.7209531846,-0.6082968805,6.6142731904 H,0,4.4677298293,-1.3210851286,2.2363783589 H,0,2.4662865503,-1.0183860145,0.8472859271 O,0,-0.8146835831,1.0512712067,1.8956922584 H,0,-0.9168678102,0.0457094431,-0.4177982227 H,0,0.8528003121,0.1682668887,-0.5818572434 H,0,0.1299301172,-1.3076303959,0.0812322661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0976 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5289 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.2127 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4419 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3553 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3776 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4067 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5118 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2941 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4912 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0988 calculate D2E/DX2 analytically ! ! R17 R(7,11) 1.8244 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0867 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4597 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0913 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 108.735 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.1267 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.2394 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.9803 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 109.0639 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.6492 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8763 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 123.2759 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 117.8478 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.5613 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.8813 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.5494 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.6721 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 118.5739 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 117.7537 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7804 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 121.7728 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 118.4435 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9807 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 116.8134 calculate D2E/DX2 analytically ! ! A21 A(7,6,12) 123.1966 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 115.197 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 109.3752 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 108.9767 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 109.0594 calculate D2E/DX2 analytically ! ! A26 A(8,7,11) 107.6875 calculate D2E/DX2 analytically ! ! A27 A(10,7,11) 106.1553 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 122.6697 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.8403 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 117.4828 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 125.7479 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 104.2526 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 110.9475 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 108.3707 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 110.91 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 111.0445 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 111.0893 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.394 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) -0.6083 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -60.6562 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 119.3415 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 59.2714 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -120.7309 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 1.9552 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -176.9955 calculate D2E/DX2 analytically ! ! D9 D(19,2,3,4) -178.0427 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,8) 3.0066 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 178.4833 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,18) -1.3125 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -2.5725 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,18) 177.6316 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -179.9964 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 1.0106 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.999 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -177.994 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.4664 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,17) -178.8598 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,6) -179.7362 calculate D2E/DX2 analytically ! ! D22 D(18,4,5,17) 0.9376 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 3.0494 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,12) -175.8757 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) -177.602 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,12) 3.4728 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -4.2895 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -127.5204 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,11) 116.8326 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,8) 174.5641 calculate D2E/DX2 analytically ! ! D31 D(12,6,7,10) 51.3333 calculate D2E/DX2 analytically ! ! D32 D(12,6,7,11) -64.3137 calculate D2E/DX2 analytically ! ! D33 D(5,6,12,13) 178.3415 calculate D2E/DX2 analytically ! ! D34 D(7,6,12,13) -0.5459 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) 2.2546 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -178.7299 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 125.6529 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) -55.3316 calculate D2E/DX2 analytically ! ! D39 D(11,7,8,3) -119.5654 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,9) 59.4501 calculate D2E/DX2 analytically ! ! D41 D(6,12,13,14) -156.1384 calculate D2E/DX2 analytically ! ! D42 D(6,12,13,15) -36.6968 calculate D2E/DX2 analytically ! ! D43 D(6,12,13,16) 85.5186 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036278 -0.214678 0.044088 2 6 0 0.084312 0.385380 1.427650 3 6 0 1.322883 0.149187 2.292258 4 6 0 2.478702 -0.587731 1.844778 5 6 0 3.607925 -0.776312 2.610908 6 6 0 3.667576 -0.241933 3.910794 7 6 0 2.469170 0.476684 4.487932 8 6 0 1.319053 0.644540 3.553761 9 1 0 0.445716 1.174937 3.923764 10 1 0 2.779079 1.464327 4.856618 11 17 0 1.870234 -0.443969 5.944715 12 8 0 4.784653 -0.382054 4.548835 13 6 0 5.071453 0.124315 5.887559 14 1 0 6.155814 0.212975 5.913874 15 1 0 4.597356 1.094156 6.047723 16 1 0 4.720953 -0.608297 6.614273 17 1 0 4.467730 -1.321085 2.236378 18 1 0 2.466287 -1.018386 0.847286 19 8 0 -0.814684 1.051271 1.895692 20 1 0 -0.916868 0.045709 -0.417798 21 1 0 0.852800 0.168267 -0.581857 22 1 0 0.129930 -1.307630 0.081232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508848 0.000000 3 C 2.615726 1.528854 0.000000 4 C 3.057301 2.618022 1.441944 0.000000 5 C 4.434034 3.894287 2.485860 1.377557 0.000000 6 C 5.304572 4.404464 2.875798 2.408614 1.406706 7 C 5.113189 3.880878 2.498442 2.849445 2.527841 8 C 3.834263 2.472265 1.355278 2.404974 2.854247 9 H 4.141323 2.642839 2.117403 3.400326 3.940879 10 H 5.788131 4.492629 3.228938 3.656823 3.278820 11 Cl 6.183314 4.927597 3.740570 4.147335 3.774160 12 O 6.547353 5.694203 4.166317 3.559725 2.301236 13 C 7.721014 6.695559 5.194091 4.855250 3.699930 14 H 8.490347 7.551096 6.039651 5.542547 4.287191 15 H 7.652458 6.497307 5.071356 4.998219 4.036003 16 H 8.078890 7.027581 5.549817 5.270313 4.158605 17 H 5.066364 4.772883 3.472014 2.155781 1.084581 18 H 2.682539 2.825099 2.181408 1.086558 2.114782 19 O 2.399000 1.212711 2.353766 3.679036 4.838497 20 H 1.090700 2.126833 3.517329 4.129211 5.506590 21 H 1.097799 2.162367 2.912367 3.017225 4.321654 22 H 1.097586 2.163610 2.904151 3.024082 4.333360 6 7 8 9 10 6 C 0.000000 7 C 1.511846 0.000000 8 C 2.535522 1.491182 0.000000 9 H 3.519670 2.213642 1.086711 0.000000 10 H 2.143674 1.098823 2.121595 2.529535 0.000000 11 Cl 2.721781 1.824429 2.684271 2.955393 2.377298 12 O 1.294060 2.470344 3.748926 4.652022 2.743388 13 C 2.452062 2.975734 4.449467 5.133979 2.848412 14 H 3.226546 3.961590 5.399133 6.123000 3.753134 15 H 2.686278 2.709870 4.143583 4.664102 2.204970 16 H 2.924487 3.281621 4.744393 5.356904 3.340060 17 H 2.146737 3.506524 3.938698 5.025335 4.180397 18 H 3.380984 3.935676 3.377347 4.284634 4.726145 19 O 5.081699 4.222979 2.732664 2.391020 4.674700 20 H 6.311622 5.976386 4.596871 4.688385 6.594844 21 H 5.317437 5.330154 4.188981 4.634623 5.913319 22 H 5.321296 5.298568 4.157335 4.585620 6.124218 11 12 13 14 15 11 Cl 0.000000 12 O 3.232050 0.000000 13 C 3.251771 1.459742 0.000000 14 H 4.335749 2.024221 1.088298 0.000000 15 H 3.132672 2.112094 1.091334 1.795323 0.000000 16 H 2.932901 2.078769 1.089809 1.795514 1.798500 17 H 4.611732 2.515885 3.973007 4.327463 4.514038 18 H 5.164205 4.413752 5.787660 6.387423 6.004068 19 O 5.083218 6.359729 7.172228 8.089274 6.821391 20 H 6.963425 7.573491 8.696188 9.494255 8.562060 21 H 6.633713 6.487397 7.723491 8.385611 7.670092 22 H 6.176973 6.517868 7.757741 8.523099 7.831059 16 17 18 19 20 16 H 0.000000 17 H 4.442764 0.000000 18 H 6.205629 2.454991 0.000000 19 O 7.460727 5.800692 4.018383 0.000000 20 H 9.036746 6.156839 3.765431 2.524645 0.000000 21 H 8.206702 4.819578 2.460474 3.114234 1.781477 22 H 8.015434 4.843691 2.475694 3.122335 1.782231 21 22 21 H 0.000000 22 H 1.772146 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966918 0.768095 -0.307592 2 6 0 -2.941513 -0.237408 0.155148 3 6 0 -1.461229 0.141749 0.106214 4 6 0 -0.982723 1.432496 -0.322980 5 6 0 0.348395 1.786781 -0.339467 6 6 0 1.323431 0.859074 0.069783 7 6 0 0.915265 -0.543395 0.459858 8 6 0 -0.554005 -0.797967 0.467677 9 1 0 -0.889815 -1.788322 0.763260 10 1 0 1.325719 -0.780068 1.451284 11 17 0 1.676802 -1.727355 -0.700676 12 8 0 2.547188 1.277874 0.109989 13 6 0 3.702951 0.494837 0.536497 14 1 0 4.430829 1.240590 0.850245 15 1 0 3.441947 -0.166992 1.364066 16 1 0 4.068100 -0.072623 -0.319272 17 1 0 0.672916 2.773519 -0.651474 18 1 0 -1.707500 2.173022 -0.649976 19 8 0 -3.230387 -1.340562 0.567786 20 1 0 -4.959245 0.325470 -0.212741 21 1 0 -3.924823 1.683192 0.297378 22 1 0 -3.800094 1.053181 -1.354297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5887272 0.4802706 0.3935820 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1748257936 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488679/Gau-28732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.317451004 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 204 NOA= 48 NOB= 48 NVA= 156 NVB= 156 **** Warning!!: The smallest alpha delta epsilon is 0.93667200D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.09D-14 1.45D-09 XBig12= 2.18D+02 7.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.09D-14 1.45D-09 XBig12= 4.64D+01 1.15D+00. 66 vectors produced by pass 2 Test12= 1.09D-14 1.45D-09 XBig12= 4.00D-01 7.47D-02. 66 vectors produced by pass 3 Test12= 1.09D-14 1.45D-09 XBig12= 1.31D-03 5.18D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.45D-09 XBig12= 2.10D-06 1.89D-04. 51 vectors produced by pass 5 Test12= 1.09D-14 1.45D-09 XBig12= 2.02D-09 4.35D-06. 7 vectors produced by pass 6 Test12= 1.09D-14 1.45D-09 XBig12= 1.75D-12 1.84D-07. 2 vectors produced by pass 7 Test12= 1.09D-14 1.45D-09 XBig12= 1.82D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 390 with 69 vectors. Isotropic polarizability for W= 0.000000 111.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.72185 -19.41760 -19.28414 -10.50431 -10.46023 Alpha occ. eigenvalues -- -10.42724 -10.42273 -10.42016 -10.40636 -10.39231 Alpha occ. eigenvalues -- -10.38751 -10.32009 -9.63736 -7.40278 -7.39086 Alpha occ. eigenvalues -- -7.39054 -1.30430 -1.18664 -1.07653 -1.02117 Alpha occ. eigenvalues -- -0.97175 -0.93233 -0.90447 -0.87553 -0.81776 Alpha occ. eigenvalues -- -0.79814 -0.73823 -0.72369 -0.69512 -0.68006 Alpha occ. eigenvalues -- -0.65327 -0.63893 -0.63122 -0.61615 -0.61354 Alpha occ. eigenvalues -- -0.58262 -0.57981 -0.57267 -0.56000 -0.55249 Alpha occ. eigenvalues -- -0.53006 -0.52189 -0.51936 -0.49272 -0.48193 Alpha occ. eigenvalues -- -0.47606 -0.43061 -0.39663 Alpha virt. eigenvalues -- -0.30296 -0.21319 -0.16827 -0.13002 -0.08555 Alpha virt. eigenvalues -- -0.08257 -0.05252 -0.03811 -0.02670 -0.01572 Alpha virt. eigenvalues -- -0.00443 0.00130 0.00952 0.02109 0.03302 Alpha virt. eigenvalues -- 0.04674 0.05194 0.05544 0.08501 0.10335 Alpha virt. eigenvalues -- 0.12646 0.15330 0.18702 0.19505 0.21405 Alpha virt. eigenvalues -- 0.26372 0.27534 0.28237 0.29402 0.31000 Alpha virt. eigenvalues -- 0.32487 0.33255 0.35715 0.36431 0.37651 Alpha virt. eigenvalues -- 0.39047 0.39576 0.40260 0.41368 0.42581 Alpha virt. eigenvalues -- 0.44321 0.44962 0.45830 0.47324 0.49727 Alpha virt. eigenvalues -- 0.51627 0.54082 0.55320 0.57733 0.59734 Alpha virt. eigenvalues -- 0.60950 0.61640 0.64052 0.65265 0.65857 Alpha virt. eigenvalues -- 0.67039 0.68799 0.69692 0.70825 0.70888 Alpha virt. eigenvalues -- 0.72769 0.73779 0.74131 0.74979 0.77615 Alpha virt. eigenvalues -- 0.79150 0.80878 0.81953 0.82807 0.83949 Alpha virt. eigenvalues -- 0.85220 0.87457 0.89467 0.91266 0.91879 Alpha virt. eigenvalues -- 0.94449 0.95872 1.00846 1.03506 1.04809 Alpha virt. eigenvalues -- 1.07671 1.09596 1.14229 1.15688 1.17208 Alpha virt. eigenvalues -- 1.19468 1.24564 1.25909 1.27639 1.30231 Alpha virt. eigenvalues -- 1.32524 1.34629 1.36362 1.43291 1.50474 Alpha virt. eigenvalues -- 1.52359 1.55189 1.58053 1.58810 1.61334 Alpha virt. eigenvalues -- 1.62904 1.63607 1.68400 1.70666 1.71317 Alpha virt. eigenvalues -- 1.76054 1.77112 1.79380 1.80669 1.82083 Alpha virt. eigenvalues -- 1.83853 1.88281 1.88927 1.90284 1.91734 Alpha virt. eigenvalues -- 1.92122 1.99634 2.01687 2.03202 2.06566 Alpha virt. eigenvalues -- 2.07428 2.08524 2.10994 2.11748 2.15324 Alpha virt. eigenvalues -- 2.22520 2.25973 2.26901 2.33217 2.36244 Alpha virt. eigenvalues -- 2.37872 2.39052 2.44185 2.47322 2.48557 Alpha virt. eigenvalues -- 2.55634 2.57962 2.58891 2.76173 2.77581 Alpha virt. eigenvalues -- 2.83685 2.87380 3.00514 3.12800 3.81056 Alpha virt. eigenvalues -- 3.84895 3.88999 3.94023 4.01416 4.08556 Alpha virt. eigenvalues -- 4.11713 4.13791 4.15927 4.26079 4.37067 Alpha virt. eigenvalues -- 4.55364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353692 0.340289 -0.127381 -0.005135 -0.000051 -0.000014 2 C 0.340289 4.514429 0.231336 -0.032747 0.003519 -0.000359 3 C -0.127381 0.231336 5.097458 0.411263 -0.025999 -0.025195 4 C -0.005135 -0.032747 0.411263 5.006762 0.498466 0.003038 5 C -0.000051 0.003519 -0.025999 0.498466 4.986474 0.490509 6 C -0.000014 -0.000359 -0.025195 0.003038 0.490509 4.605642 7 C -0.000108 0.006137 -0.012952 -0.035554 -0.048543 0.251375 8 C 0.010693 -0.025335 0.510339 -0.058098 -0.034928 -0.010063 9 H 0.000825 -0.007058 -0.032100 0.005355 0.000014 0.002533 10 H 0.000002 -0.000083 0.000955 -0.000212 0.003298 -0.035979 11 Cl 0.000004 -0.000170 0.002498 -0.001913 0.005124 -0.050579 12 O 0.000000 0.000000 0.000167 0.002908 -0.054100 0.343497 13 C 0.000000 0.000000 -0.000034 -0.000095 0.003830 -0.033558 14 H 0.000000 0.000000 0.000000 0.000002 -0.000104 0.002140 15 H 0.000000 0.000000 -0.000019 0.000033 -0.000054 -0.007196 16 H 0.000000 0.000000 0.000001 0.000006 -0.000095 -0.001484 17 H 0.000005 -0.000019 0.003321 -0.029660 0.362786 -0.036401 18 H 0.008225 -0.008262 -0.033961 0.356756 -0.037615 0.004418 19 O -0.081738 0.594208 -0.096129 0.003955 -0.000048 -0.000018 20 H 0.358001 -0.018947 0.005318 0.000036 0.000000 0.000000 21 H 0.350488 -0.020280 0.001812 0.000367 0.000102 0.000003 22 H 0.351162 -0.020596 0.002137 0.000295 0.000094 0.000003 7 8 9 10 11 12 1 C -0.000108 0.010693 0.000825 0.000002 0.000004 0.000000 2 C 0.006137 -0.025335 -0.007058 -0.000083 -0.000170 0.000000 3 C -0.012952 0.510339 -0.032100 0.000955 0.002498 0.000167 4 C -0.035554 -0.058098 0.005355 -0.000212 -0.001913 0.002908 5 C -0.048543 -0.034928 0.000014 0.003298 0.005124 -0.054100 6 C 0.251375 -0.010063 0.002533 -0.035979 -0.050579 0.343497 7 C 5.513014 0.228055 -0.038508 0.348023 0.251136 -0.053102 8 C 0.228055 5.198214 0.352304 -0.031136 -0.060726 0.002513 9 H -0.038508 0.352304 0.444355 -0.002069 0.000572 -0.000030 10 H 0.348023 -0.031136 -0.002069 0.477254 -0.040270 -0.002941 11 Cl 0.251136 -0.060726 0.000572 -0.040270 16.812067 -0.003694 12 O -0.053102 0.002513 -0.000030 -0.002941 -0.003694 8.047984 13 C -0.006144 0.000626 0.000001 0.000872 0.000052 0.191070 14 H 0.000016 0.000001 0.000000 -0.000094 0.000541 -0.027249 15 H 0.005730 0.000006 0.000011 0.004685 -0.003309 -0.025731 16 H 0.000011 -0.000039 0.000000 -0.000206 0.001331 -0.025280 17 H 0.005452 -0.000366 0.000009 -0.000091 -0.000116 -0.000796 18 H -0.000193 0.006394 -0.000106 0.000006 -0.000004 -0.000050 19 O 0.001022 0.003698 0.020438 0.000006 0.000020 0.000000 20 H 0.000001 -0.000133 -0.000019 0.000000 0.000000 0.000000 21 H -0.000004 -0.000330 -0.000019 0.000000 0.000000 0.000000 22 H -0.000006 -0.000414 -0.000024 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000005 0.008225 2 C 0.000000 0.000000 0.000000 0.000000 -0.000019 -0.008262 3 C -0.000034 0.000000 -0.000019 0.000001 0.003321 -0.033961 4 C -0.000095 0.000002 0.000033 0.000006 -0.029660 0.356756 5 C 0.003830 -0.000104 -0.000054 -0.000095 0.362786 -0.037615 6 C -0.033558 0.002140 -0.007196 -0.001484 -0.036401 0.004418 7 C -0.006144 0.000016 0.005730 0.000011 0.005452 -0.000193 8 C 0.000626 0.000001 0.000006 -0.000039 -0.000366 0.006394 9 H 0.000001 0.000000 0.000011 0.000000 0.000009 -0.000106 10 H 0.000872 -0.000094 0.004685 -0.000206 -0.000091 0.000006 11 Cl 0.000052 0.000541 -0.003309 0.001331 -0.000116 -0.000004 12 O 0.191070 -0.027249 -0.025731 -0.025280 -0.000796 -0.000050 13 C 4.985048 0.380808 0.363433 0.375093 -0.000169 0.000002 14 H 0.380808 0.448761 -0.024375 -0.022732 -0.000020 0.000000 15 H 0.363433 -0.024375 0.513558 -0.027985 0.000017 0.000000 16 H 0.375093 -0.022732 -0.027985 0.458971 0.000008 0.000000 17 H -0.000169 -0.000020 0.000017 0.000008 0.474941 -0.004982 18 H 0.000002 0.000000 0.000000 0.000000 -0.004982 0.483032 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000150 21 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.001351 22 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.001255 19 20 21 22 1 C -0.081738 0.358001 0.350488 0.351162 2 C 0.594208 -0.018947 -0.020280 -0.020596 3 C -0.096129 0.005318 0.001812 0.002137 4 C 0.003955 0.000036 0.000367 0.000295 5 C -0.000048 0.000000 0.000102 0.000094 6 C -0.000018 0.000000 0.000003 0.000003 7 C 0.001022 0.000001 -0.000004 -0.000006 8 C 0.003698 -0.000133 -0.000330 -0.000414 9 H 0.020438 -0.000019 -0.000019 -0.000024 10 H 0.000006 0.000000 0.000000 0.000000 11 Cl 0.000020 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000003 -0.000003 18 H 0.000059 -0.000150 0.001351 0.001255 19 O 7.947581 0.004055 0.001170 0.001245 20 H 0.004055 0.456907 -0.017436 -0.017395 21 H 0.001170 -0.017436 0.518712 -0.028183 22 H 0.001245 -0.017395 -0.028183 0.516843 Mulliken charges: 1 1 C -0.558960 2 C 0.443937 3 C 0.087163 4 C -0.125827 5 C -0.152677 6 C 0.497689 7 C -0.414859 8 C -0.091276 9 H 0.253514 10 H 0.277980 11 Cl 0.087435 12 O -0.395167 13 C -0.260835 14 H 0.242305 15 H 0.201195 16 H 0.242400 17 H 0.226087 18 H 0.223825 19 O -0.399524 20 H 0.229760 21 H 0.192249 22 H 0.193586 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056636 2 C 0.443937 3 C 0.087163 4 C 0.097998 5 C 0.073409 6 C 0.497689 7 C -0.136878 8 C 0.162238 11 Cl 0.087435 12 O -0.395167 13 C 0.425066 19 O -0.399524 APT charges: 1 1 C -0.156084 2 C 0.930369 3 C -0.349328 4 C 0.499944 5 C -0.509605 6 C 0.924908 7 C 0.131950 8 C 0.039328 9 H 0.134963 10 H 0.083241 11 Cl -0.131342 12 O -0.892609 13 C 0.472473 14 H 0.066444 15 H -0.000519 16 H 0.043166 17 H 0.102645 18 H 0.097348 19 O -0.627164 20 H 0.054869 21 H 0.040390 22 H 0.044613 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016212 2 C 0.930369 3 C -0.349328 4 C 0.597292 5 C -0.406960 6 C 0.924908 7 C 0.215191 8 C 0.174291 11 Cl -0.131342 12 O -0.892609 13 C 0.581565 19 O -0.627164 Electronic spatial extent (au): = 2736.6645 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8988 Y= 4.1727 Z= 0.8854 Tot= 5.7789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6572 YY= -66.5847 ZZ= -70.7543 XY= -7.6544 XZ= 8.1571 YZ= -1.7211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3415 YY= -7.5859 ZZ= -11.7556 XY= -7.6544 XZ= 8.1571 YZ= -1.7211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.3350 YYY= 11.2820 ZZZ= 2.7206 XYY= 8.0816 XXY= 38.2682 XXZ= 1.7103 XZZ= 9.6901 YZZ= -3.4949 YYZ= -6.4341 XYZ= 1.5565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1953.4738 YYYY= -655.6102 ZZZZ= -174.7670 XXXY= -41.5711 XXXZ= 88.8908 YYYX= -6.6478 YYYZ= -6.1802 ZZZX= 2.6956 ZZZY= 0.5012 XXYY= -540.2072 XXZZ= -430.0499 YYZZ= -139.8418 XXYZ= 26.2521 YYXZ= 0.8316 ZZXY= -3.7114 N-N= 7.711748257936D+02 E-N=-3.780599243464D+03 KE= 9.532400407142D+02 Exact polarizability: 162.113 -1.780 108.339 2.595 -6.746 63.928 Approx polarizability: 235.175 2.577 188.438 0.583 -16.975 103.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.6397 -0.0037 -0.0021 -0.0018 4.3331 7.4651 Low frequencies --- 45.1851 64.9842 89.2616 Diagonal vibrational polarizability: 39.7282386 24.5069923 45.2430290 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.1770 64.9803 89.2604 Red. masses -- 5.3279 3.5327 5.9459 Frc consts -- 0.0064 0.0088 0.0279 IR Inten -- 3.4391 0.4814 1.9520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.31 0.01 -0.06 -0.18 -0.05 0.07 0.02 2 6 -0.01 0.00 -0.05 0.00 -0.01 -0.05 -0.07 0.06 0.04 3 6 -0.01 0.01 -0.02 -0.01 0.03 0.06 -0.05 -0.02 -0.09 4 6 -0.02 0.02 0.00 -0.02 0.07 0.18 -0.05 0.02 0.04 5 6 -0.02 0.01 -0.03 -0.02 0.07 0.18 -0.05 0.02 0.06 6 6 -0.01 0.01 -0.05 0.00 0.02 0.04 -0.05 -0.02 -0.04 7 6 -0.01 0.02 0.01 0.00 0.02 0.03 -0.05 -0.06 -0.16 8 6 -0.01 0.01 -0.03 -0.01 0.02 0.02 -0.05 -0.09 -0.28 9 1 -0.01 0.00 -0.05 0.00 0.00 -0.04 -0.05 -0.12 -0.38 10 1 -0.06 0.10 0.05 -0.02 0.04 0.04 -0.21 0.00 -0.07 11 17 0.05 -0.06 0.14 -0.01 -0.02 0.08 0.24 -0.06 0.05 12 8 -0.01 0.01 -0.08 0.01 0.00 -0.07 -0.06 0.00 0.03 13 6 0.01 0.03 -0.08 0.06 -0.04 -0.26 -0.04 0.01 -0.01 14 1 -0.01 0.04 -0.07 0.05 -0.07 -0.16 -0.17 0.01 0.32 15 1 0.01 0.01 -0.10 0.13 -0.21 -0.38 -0.08 -0.27 -0.25 16 1 0.02 0.05 -0.09 0.03 0.14 -0.39 0.16 0.31 -0.13 17 1 -0.02 0.01 -0.04 -0.02 0.09 0.25 -0.05 0.05 0.17 18 1 -0.02 0.03 0.03 -0.02 0.10 0.26 -0.05 0.06 0.13 19 8 0.01 -0.11 -0.34 0.00 -0.01 -0.05 -0.10 0.12 0.19 20 1 -0.04 0.16 0.36 0.02 -0.12 -0.33 -0.06 0.10 0.05 21 1 0.10 0.02 0.48 -0.13 -0.07 -0.16 -0.02 0.08 0.01 22 1 -0.18 0.33 0.34 0.14 -0.04 -0.15 -0.05 0.05 0.02 4 5 6 A A A Frequencies -- 127.5400 158.7876 167.6433 Red. masses -- 1.3290 3.5053 1.1471 Frc consts -- 0.0127 0.0521 0.0190 IR Inten -- 2.6439 4.5422 2.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.13 0.16 -0.05 -0.02 -0.02 0.01 2 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.12 0.07 0.00 0.02 -0.02 4 6 0.01 -0.04 -0.07 -0.02 -0.13 0.03 0.00 0.02 -0.01 5 6 0.01 -0.03 -0.04 -0.04 -0.09 0.02 0.00 0.02 0.03 6 6 0.00 -0.01 0.03 -0.02 -0.05 0.04 0.00 0.02 0.02 7 6 0.00 0.00 0.04 0.02 -0.06 0.07 -0.01 0.01 -0.01 8 6 0.00 0.00 0.05 0.01 -0.10 0.10 0.00 0.01 -0.03 9 1 -0.01 0.01 0.09 0.04 -0.10 0.14 -0.01 0.01 -0.04 10 1 0.01 -0.02 0.03 0.08 -0.08 0.04 -0.02 0.01 0.00 11 17 -0.02 0.04 0.00 0.05 0.05 -0.03 0.00 -0.01 0.01 12 8 0.00 0.00 0.06 -0.04 0.01 -0.03 0.00 0.01 0.04 13 6 0.03 -0.01 -0.05 0.05 0.12 -0.08 0.00 -0.03 -0.03 14 1 -0.14 -0.04 0.42 0.08 0.19 -0.34 0.07 -0.06 -0.13 15 1 -0.01 -0.45 -0.41 0.19 0.28 0.10 0.03 0.03 0.03 16 1 0.26 0.45 -0.26 -0.08 -0.05 -0.02 -0.11 -0.10 -0.03 17 1 0.01 -0.04 -0.08 -0.07 -0.09 -0.02 0.01 0.03 0.05 18 1 0.02 -0.07 -0.15 -0.04 -0.16 -0.01 0.01 0.01 -0.04 19 8 -0.01 0.00 0.00 -0.20 0.04 -0.05 0.03 -0.01 -0.01 20 1 0.00 0.05 0.10 0.05 0.38 0.09 -0.05 0.14 0.50 21 1 0.08 0.04 -0.03 0.36 0.25 -0.21 0.30 0.22 -0.39 22 1 -0.05 -0.05 -0.01 0.10 -0.06 -0.12 -0.33 -0.48 -0.17 7 8 9 A A A Frequencies -- 183.1286 188.0722 253.7478 Red. masses -- 2.5850 5.2804 3.7858 Frc consts -- 0.0511 0.1100 0.1436 IR Inten -- 4.5313 4.2947 1.4967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.08 -0.03 0.02 -0.19 -0.05 0.03 2 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.01 -0.07 0.01 -0.07 3 6 0.01 -0.03 -0.11 -0.03 0.00 -0.03 -0.04 -0.01 -0.14 4 6 0.01 -0.04 -0.13 0.00 -0.02 -0.08 0.05 -0.01 -0.04 5 6 0.00 0.01 0.03 0.00 -0.01 -0.03 0.07 -0.04 0.13 6 6 0.00 0.03 0.08 -0.02 -0.01 0.04 0.06 -0.07 0.09 7 6 0.01 0.00 0.00 -0.05 0.04 0.09 -0.03 -0.05 0.07 8 6 0.00 -0.01 -0.04 -0.05 0.01 0.04 -0.06 0.00 -0.05 9 1 0.00 0.00 -0.02 -0.05 0.02 0.08 -0.10 0.02 -0.02 10 1 -0.01 -0.02 0.01 -0.08 0.03 0.10 -0.09 -0.13 0.07 11 17 -0.02 -0.03 0.01 0.13 0.22 0.04 -0.03 0.04 0.00 12 8 -0.03 0.09 0.20 0.03 -0.15 -0.07 0.08 -0.10 -0.11 13 6 0.04 0.00 -0.14 -0.06 -0.30 -0.08 0.21 0.17 0.03 14 1 0.24 -0.05 -0.48 0.12 -0.38 -0.29 0.06 0.35 -0.06 15 1 0.25 0.13 0.03 -0.08 -0.10 0.08 0.31 0.23 0.11 16 1 -0.33 -0.14 -0.21 -0.27 -0.52 -0.02 0.35 0.13 0.11 17 1 0.00 0.01 0.06 0.01 -0.04 -0.11 0.11 -0.03 0.19 18 1 0.03 -0.08 -0.25 0.01 -0.05 -0.17 0.12 0.04 -0.10 19 8 0.01 0.02 0.05 -0.02 -0.01 0.01 -0.03 0.03 0.03 20 1 0.01 -0.07 -0.17 -0.05 -0.10 -0.06 -0.14 -0.15 0.13 21 1 -0.14 -0.14 0.28 -0.15 -0.09 0.12 -0.20 -0.07 0.06 22 1 0.09 0.29 0.13 -0.05 0.08 0.06 -0.32 0.00 0.03 10 11 12 A A A Frequencies -- 269.2544 332.7778 353.0507 Red. masses -- 4.6781 5.9731 4.3183 Frc consts -- 0.1998 0.3897 0.3171 IR Inten -- 0.4434 0.9685 1.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.07 -0.04 -0.16 -0.04 0.01 -0.09 0.00 0.00 2 6 -0.09 0.08 0.09 -0.15 -0.06 -0.01 0.02 0.08 -0.01 3 6 -0.06 0.14 0.24 -0.03 -0.10 0.00 0.02 0.06 0.04 4 6 0.02 0.06 0.07 0.02 -0.10 0.00 -0.01 0.00 -0.16 5 6 0.07 -0.11 -0.22 0.02 0.07 0.04 -0.04 0.07 0.19 6 6 0.03 -0.07 -0.04 0.16 0.17 -0.07 -0.06 0.00 0.08 7 6 -0.01 -0.05 -0.03 0.15 0.15 -0.09 0.03 -0.06 0.00 8 6 -0.06 0.05 0.05 0.12 0.04 0.05 -0.01 0.09 0.25 9 1 -0.09 0.03 -0.04 0.31 0.01 0.16 -0.09 0.19 0.50 10 1 0.00 -0.06 -0.04 0.19 0.20 -0.10 0.16 -0.12 -0.06 11 17 0.08 -0.02 -0.04 0.00 -0.05 -0.01 0.11 -0.10 -0.08 12 8 0.00 0.01 0.18 0.20 0.14 0.00 -0.07 0.00 -0.07 13 6 0.11 0.04 -0.05 0.04 -0.12 0.06 -0.11 0.01 0.00 14 1 0.15 0.07 -0.20 0.15 -0.29 0.22 -0.13 0.00 0.06 15 1 0.29 0.04 0.01 -0.18 -0.14 -0.03 -0.18 0.00 -0.03 16 1 -0.05 0.05 -0.12 0.02 -0.12 0.05 -0.05 0.01 0.03 17 1 0.12 -0.18 -0.40 -0.17 0.15 0.10 0.02 0.07 0.25 18 1 0.05 0.11 0.09 0.01 -0.12 -0.02 0.00 -0.12 -0.45 19 8 -0.04 0.00 -0.10 -0.31 -0.02 0.00 0.05 0.06 -0.05 20 1 -0.12 -0.23 -0.08 -0.14 -0.08 0.04 -0.03 -0.15 0.02 21 1 -0.38 0.00 -0.13 -0.18 -0.04 0.02 -0.21 0.01 -0.01 22 1 -0.15 -0.15 -0.06 -0.21 -0.02 0.01 -0.17 0.01 -0.01 13 14 15 A A A Frequencies -- 422.7733 466.7588 505.0250 Red. masses -- 3.5463 3.0445 4.0871 Frc consts -- 0.3735 0.3908 0.6142 IR Inten -- 3.0212 8.3032 3.7257 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.00 -0.04 0.00 -0.01 0.04 -0.02 0.01 2 6 -0.07 -0.09 0.14 0.03 0.10 0.12 -0.08 -0.11 -0.02 3 6 -0.10 0.11 0.09 0.02 0.01 0.18 -0.04 0.10 -0.06 4 6 -0.04 0.04 -0.16 0.05 -0.12 -0.07 0.07 0.13 0.02 5 6 -0.02 0.08 0.08 0.02 -0.03 0.07 0.13 -0.11 -0.02 6 6 0.00 0.04 0.02 0.02 0.04 0.11 0.07 -0.05 0.16 7 6 -0.08 0.04 -0.11 0.01 -0.02 0.00 0.05 -0.07 0.17 8 6 -0.08 0.10 -0.04 0.03 -0.12 -0.17 -0.02 0.11 -0.07 9 1 -0.09 0.11 -0.04 0.08 -0.22 -0.47 -0.12 0.11 -0.17 10 1 -0.14 0.02 -0.08 -0.13 -0.08 0.05 -0.07 -0.29 0.16 11 17 0.01 -0.01 0.00 -0.04 0.02 0.03 0.02 -0.03 -0.03 12 8 0.05 -0.08 0.00 0.03 0.07 -0.08 0.01 0.15 -0.08 13 6 0.13 0.00 0.03 -0.07 0.01 -0.01 -0.17 0.03 -0.05 14 1 0.06 0.09 -0.01 -0.02 -0.06 0.06 -0.04 -0.14 0.06 15 1 0.18 0.02 0.06 -0.19 0.03 -0.03 -0.35 0.04 -0.10 16 1 0.17 -0.01 0.05 -0.04 -0.03 0.02 -0.20 -0.01 -0.03 17 1 -0.02 0.06 0.03 0.00 -0.09 -0.15 0.29 -0.20 -0.15 18 1 0.04 -0.03 -0.49 0.06 -0.28 -0.47 0.20 0.26 0.00 19 8 -0.04 -0.16 0.01 0.03 0.04 -0.07 -0.09 -0.09 0.05 20 1 0.01 0.27 -0.23 0.03 -0.18 -0.09 -0.06 0.19 -0.02 21 1 0.26 0.02 -0.04 -0.27 0.07 -0.11 0.24 -0.07 0.06 22 1 0.46 -0.07 0.03 0.02 -0.10 -0.03 0.13 0.02 0.04 16 17 18 A A A Frequencies -- 557.6196 576.3401 608.3962 Red. masses -- 5.5777 3.7084 3.1273 Frc consts -- 1.0218 0.7258 0.6820 IR Inten -- 56.6124 11.1802 11.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.21 -0.09 -0.01 0.01 0.01 0.00 0.02 0.03 2 6 -0.14 0.02 -0.06 -0.05 0.04 0.15 0.00 0.10 0.24 3 6 -0.18 -0.04 0.00 0.00 -0.04 -0.09 0.00 -0.05 -0.20 4 6 -0.11 -0.15 0.07 0.17 -0.06 -0.03 -0.12 0.03 -0.02 5 6 -0.08 -0.18 0.02 0.15 -0.03 0.08 -0.09 -0.06 -0.03 6 6 0.10 0.03 0.02 0.06 -0.12 -0.18 -0.01 0.00 0.06 7 6 -0.03 0.03 0.00 -0.05 -0.07 -0.16 0.08 0.02 0.12 8 6 -0.10 0.02 0.04 -0.08 -0.03 0.07 0.08 0.06 -0.06 9 1 -0.02 0.01 0.10 -0.10 0.07 0.38 0.06 0.13 0.14 10 1 -0.09 -0.06 0.00 -0.05 0.08 -0.11 0.06 -0.06 0.10 11 17 0.02 -0.02 -0.02 -0.02 0.07 0.05 0.00 -0.02 -0.02 12 8 0.12 0.14 -0.03 -0.02 0.08 0.03 0.01 -0.02 -0.01 13 6 0.05 -0.04 0.02 -0.11 0.05 -0.03 0.04 -0.03 0.01 14 1 0.15 -0.17 0.09 -0.04 -0.03 0.00 0.03 -0.01 0.00 15 1 -0.11 -0.02 -0.02 -0.15 0.05 -0.05 0.06 -0.03 0.01 16 1 0.01 -0.07 0.02 -0.13 0.03 -0.03 0.03 -0.01 0.00 17 1 -0.25 -0.14 -0.03 0.16 0.08 0.48 -0.09 -0.03 0.08 18 1 -0.04 -0.07 0.09 0.22 0.08 0.18 -0.14 0.14 0.26 19 8 0.31 -0.05 0.05 0.02 -0.05 -0.03 0.00 -0.02 -0.08 20 1 -0.25 0.50 -0.17 -0.04 0.03 -0.19 0.04 -0.13 -0.26 21 1 0.13 0.16 -0.03 -0.14 0.12 -0.16 -0.39 0.24 -0.30 22 1 0.04 0.23 -0.06 0.26 -0.18 -0.01 0.36 -0.34 -0.02 19 20 21 A A A Frequencies -- 631.3093 668.0188 775.3621 Red. masses -- 6.2770 4.1360 4.3335 Frc consts -- 1.4740 1.0874 1.5350 IR Inten -- 11.6223 9.0605 0.7737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.18 0.17 -0.07 0.03 -0.02 0.01 2 6 -0.03 0.02 0.08 -0.16 -0.06 0.03 0.01 0.02 -0.01 3 6 0.03 -0.11 -0.09 0.07 -0.03 0.02 -0.05 -0.04 -0.07 4 6 0.18 -0.01 0.07 0.11 0.02 0.00 0.07 -0.10 0.13 5 6 0.11 0.28 -0.16 0.07 0.13 -0.02 0.06 -0.12 -0.03 6 6 -0.04 0.23 0.14 -0.08 0.00 0.00 -0.03 0.08 0.28 7 6 -0.25 0.05 0.12 0.13 0.06 0.06 -0.03 0.13 -0.28 8 6 -0.20 -0.24 0.07 0.17 -0.01 -0.03 0.06 0.14 -0.01 9 1 -0.25 -0.18 0.24 0.29 -0.10 -0.19 0.25 0.21 0.42 10 1 -0.19 -0.08 0.05 0.24 0.13 0.03 -0.14 -0.07 -0.28 11 17 0.04 -0.07 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.02 12 8 0.04 0.04 -0.05 -0.10 -0.15 0.03 -0.03 -0.11 -0.01 13 6 0.03 0.00 0.00 -0.08 0.04 -0.02 -0.09 0.05 -0.03 14 1 0.05 -0.02 0.01 -0.17 0.17 -0.09 -0.13 0.11 -0.08 15 1 -0.01 0.00 -0.01 0.11 0.01 0.02 0.02 0.04 -0.01 16 1 0.01 0.00 -0.01 -0.01 0.08 -0.02 -0.02 0.05 -0.01 17 1 0.00 0.26 -0.35 0.16 0.09 -0.05 0.03 -0.23 -0.41 18 1 0.04 -0.07 0.24 0.07 -0.05 -0.07 0.14 -0.04 0.11 19 8 0.02 -0.03 -0.01 0.07 -0.12 0.05 0.00 0.02 -0.01 20 1 -0.02 0.01 -0.12 -0.32 0.44 -0.22 0.06 -0.08 0.04 21 1 -0.09 0.08 -0.11 -0.02 0.17 -0.08 0.00 -0.02 0.01 22 1 0.19 -0.14 0.01 0.04 0.13 -0.05 0.00 -0.02 0.01 22 23 24 A A A Frequencies -- 784.3519 869.2339 939.3748 Red. masses -- 5.1393 1.4725 1.7164 Frc consts -- 1.8629 0.6555 0.8924 IR Inten -- 15.3777 36.0315 12.5134 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.04 0.00 0.00 0.02 -0.02 0.06 -0.06 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.06 -0.04 0.03 3 6 -0.11 0.00 0.02 0.00 -0.03 -0.08 0.06 0.01 0.05 4 6 0.09 -0.16 0.03 -0.01 0.04 0.09 -0.01 0.03 -0.02 5 6 0.06 -0.09 0.09 -0.01 0.03 0.11 0.00 -0.02 0.06 6 6 0.03 -0.05 -0.16 0.01 -0.03 -0.08 -0.01 -0.04 -0.03 7 6 -0.13 0.35 0.23 0.00 -0.01 -0.01 -0.08 0.05 0.03 8 6 -0.03 0.11 -0.06 -0.01 0.00 0.04 0.05 -0.04 -0.12 9 1 0.20 -0.05 -0.33 -0.02 -0.05 -0.11 0.04 0.23 0.75 10 1 -0.12 0.47 0.25 0.07 0.08 -0.01 -0.30 0.09 0.14 11 17 0.04 -0.06 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 12 8 -0.02 -0.08 0.05 0.00 0.01 0.02 -0.02 0.04 0.00 13 6 -0.09 0.05 -0.03 0.00 0.00 0.00 0.04 -0.02 0.01 14 1 -0.12 0.10 -0.07 -0.01 0.00 0.01 0.04 -0.02 0.01 15 1 0.05 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.05 0.07 -0.02 0.02 -0.01 0.01 0.00 -0.02 0.00 17 1 -0.07 0.00 0.24 0.08 -0.28 -0.80 0.12 -0.14 -0.21 18 1 0.19 -0.09 -0.04 0.04 -0.13 -0.41 -0.03 0.04 0.05 19 8 0.00 0.05 -0.02 0.00 0.00 0.00 -0.02 -0.05 0.01 20 1 0.11 -0.14 0.04 0.00 -0.02 -0.05 0.03 -0.04 0.08 21 1 0.02 -0.05 0.01 -0.05 0.05 -0.05 -0.09 0.01 0.04 22 1 0.07 -0.08 0.03 0.08 -0.08 0.01 -0.26 0.16 -0.06 25 26 27 A A A Frequencies -- 958.3700 975.6478 996.0062 Red. masses -- 2.5989 4.4883 2.6851 Frc consts -- 1.4064 2.5172 1.5694 IR Inten -- 17.0404 23.0374 19.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.01 0.02 0.15 -0.05 0.03 0.12 -0.03 2 6 -0.07 0.05 -0.01 0.11 -0.07 0.03 0.07 -0.06 0.01 3 6 -0.07 0.02 0.03 0.00 -0.02 0.00 -0.01 0.02 -0.03 4 6 0.01 -0.10 0.02 -0.13 0.09 -0.04 0.10 -0.16 0.08 5 6 -0.03 0.11 0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.03 6 6 0.06 0.05 -0.06 0.16 0.03 0.00 -0.03 0.01 -0.04 7 6 0.11 -0.13 0.07 -0.04 0.00 -0.01 -0.02 -0.12 0.03 8 6 -0.01 0.03 -0.13 -0.05 -0.05 0.05 0.01 0.21 -0.01 9 1 -0.18 0.29 0.55 -0.08 -0.10 -0.14 -0.19 0.20 -0.28 10 1 -0.05 -0.18 0.12 -0.04 -0.10 -0.03 -0.16 -0.26 0.05 11 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.06 -0.08 0.05 0.23 -0.16 0.08 -0.06 0.03 -0.01 13 6 -0.09 0.06 -0.03 -0.23 0.17 -0.08 0.05 -0.04 0.02 14 1 -0.06 0.05 -0.06 -0.07 0.01 -0.06 0.01 0.01 0.00 15 1 0.01 0.03 -0.02 -0.13 0.10 -0.09 0.03 -0.02 0.02 16 1 -0.05 0.06 -0.02 -0.13 0.10 -0.01 0.02 -0.01 -0.01 17 1 -0.29 0.11 -0.28 -0.10 0.05 0.01 -0.29 0.17 -0.01 18 1 -0.04 -0.11 0.12 -0.18 0.06 -0.03 0.03 -0.26 0.01 19 8 0.02 0.06 -0.02 -0.02 -0.08 0.03 -0.02 -0.07 0.03 20 1 -0.08 0.13 0.00 0.22 -0.29 0.12 0.21 -0.29 0.09 21 1 0.30 -0.16 0.09 -0.43 0.17 -0.06 -0.38 0.16 -0.06 22 1 0.15 0.00 0.06 -0.39 0.10 -0.13 -0.30 0.04 -0.10 28 29 30 A A A Frequencies -- 1040.7526 1057.5477 1065.2651 Red. masses -- 1.3976 1.8593 2.4324 Frc consts -- 0.8919 1.2252 1.6263 IR Inten -- 3.4601 1.7083 7.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.04 -0.15 -0.10 -0.07 -0.02 2 6 0.00 -0.01 -0.03 -0.01 0.07 0.19 0.04 0.00 0.05 3 6 0.02 0.00 -0.02 -0.03 -0.03 -0.07 0.20 0.04 -0.04 4 6 -0.02 0.05 0.14 0.00 0.02 0.05 -0.02 -0.04 0.00 5 6 0.00 -0.03 -0.09 0.01 0.00 -0.02 -0.05 -0.02 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.01 0.00 0.01 0.03 0.00 0.00 -0.18 -0.03 -0.01 8 6 0.01 -0.01 -0.03 -0.02 0.00 0.02 0.10 0.08 0.06 9 1 -0.02 0.08 0.25 -0.01 -0.04 -0.10 0.01 0.02 -0.28 10 1 -0.08 0.01 0.04 0.10 0.03 -0.02 -0.40 -0.18 0.05 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.02 13 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.02 14 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.05 0.02 15 1 -0.02 0.01 0.00 0.02 0.00 0.01 -0.11 0.04 -0.04 16 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.02 0.01 17 1 -0.04 0.15 0.43 0.01 0.03 0.09 -0.19 0.01 -0.03 18 1 0.03 -0.30 -0.74 0.05 -0.05 -0.23 -0.20 -0.17 0.12 19 8 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.02 0.02 -0.02 20 1 -0.03 0.02 -0.09 0.03 0.04 0.33 -0.32 0.41 -0.12 21 1 -0.02 0.05 -0.06 0.30 -0.35 0.32 0.33 -0.11 0.04 22 1 0.10 -0.09 0.02 -0.43 0.47 -0.07 0.18 0.09 0.07 31 32 33 A A A Frequencies -- 1101.9943 1159.6607 1168.8494 Red. masses -- 1.8184 1.2433 1.1842 Frc consts -- 1.3010 0.9852 0.9532 IR Inten -- 1.0232 16.7194 0.6420 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.12 -0.11 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 -0.04 0.04 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.04 0.10 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 6 6 0.01 -0.06 -0.01 0.02 0.00 -0.02 0.00 0.00 0.03 7 6 -0.07 -0.05 0.01 -0.03 0.02 0.01 0.06 -0.06 -0.03 8 6 0.09 0.05 0.02 0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.70 -0.15 0.01 0.07 -0.01 0.02 -0.02 -0.03 -0.08 10 1 -0.36 -0.36 0.06 0.15 -0.33 -0.16 -0.49 0.65 0.40 11 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 -0.01 -0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 0.12 0.00 0.02 0.05 14 1 0.08 -0.07 0.04 0.20 -0.07 -0.22 0.15 -0.07 -0.08 15 1 -0.12 0.04 -0.03 0.39 -0.34 -0.03 0.10 -0.14 -0.05 16 1 -0.01 -0.04 0.01 -0.50 0.33 -0.29 -0.24 0.12 -0.11 17 1 0.29 0.04 0.02 -0.06 0.00 -0.01 0.03 0.00 -0.01 18 1 -0.11 -0.01 -0.02 0.06 0.04 -0.06 -0.02 -0.01 0.02 19 8 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 -0.11 0.05 -0.02 0.02 -0.01 0.02 -0.02 0.01 21 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1193.0765 1209.0267 1240.8854 Red. masses -- 1.2753 1.2139 3.9177 Frc consts -- 1.0696 1.0455 3.5542 IR Inten -- 26.2750 75.6557 255.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.16 -0.03 0.00 2 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.39 -0.05 0.05 3 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.20 -0.09 0.02 4 6 -0.02 -0.04 0.01 -0.06 -0.03 0.01 -0.01 -0.01 0.00 5 6 0.02 0.04 -0.01 0.05 0.02 0.00 0.04 0.06 -0.02 6 6 -0.04 -0.05 0.02 0.01 0.00 0.00 0.02 -0.01 0.00 7 6 0.01 0.04 0.00 0.01 0.01 0.00 0.09 0.01 0.00 8 6 -0.02 0.02 -0.03 -0.01 0.02 0.00 -0.10 0.04 -0.02 9 1 -0.22 0.10 0.00 -0.18 0.07 -0.04 0.13 -0.03 0.02 10 1 0.27 0.06 -0.11 -0.03 -0.01 0.00 -0.03 -0.05 0.04 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.03 0.00 0.03 0.04 -0.01 -0.03 -0.01 0.00 13 6 0.05 0.09 0.01 -0.05 -0.06 0.01 0.02 0.00 0.00 14 1 0.41 -0.34 0.19 -0.28 0.23 -0.17 0.03 -0.03 0.04 15 1 -0.31 -0.01 -0.18 0.34 -0.05 0.15 -0.10 0.03 -0.03 16 1 -0.26 -0.10 0.00 0.17 0.12 -0.02 -0.03 -0.03 0.00 17 1 0.34 -0.05 0.03 0.52 -0.10 0.07 0.25 0.01 0.01 18 1 -0.30 -0.29 0.08 -0.42 -0.35 0.10 0.04 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 20 1 0.02 -0.02 0.01 -0.01 0.02 -0.01 -0.42 0.50 -0.23 21 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.16 0.11 -0.20 22 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.14 0.21 0.10 37 38 39 A A A Frequencies -- 1316.0188 1320.6912 1382.5593 Red. masses -- 1.4804 1.8266 2.4688 Frc consts -- 1.5106 1.8771 2.7804 IR Inten -- 1.1418 44.5439 62.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 2 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 3 6 -0.03 0.02 -0.01 0.04 0.14 -0.05 0.01 0.17 -0.06 4 6 0.01 0.00 0.00 0.04 0.01 0.00 0.01 -0.08 0.03 5 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.04 -0.08 0.02 6 6 -0.01 -0.09 0.06 0.06 -0.07 0.02 -0.14 0.20 -0.08 7 6 -0.10 -0.09 0.02 0.10 0.07 -0.01 -0.01 -0.10 0.03 8 6 0.01 0.03 -0.04 -0.14 -0.04 0.02 -0.03 -0.02 0.00 9 1 0.37 -0.04 0.09 0.52 -0.24 0.10 0.60 -0.20 0.12 10 1 0.58 0.55 -0.11 -0.21 -0.21 0.05 0.06 0.00 0.03 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.05 0.04 -0.01 -0.05 0.00 0.00 0.05 -0.02 0.02 13 6 -0.04 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.03 -0.01 14 1 -0.02 -0.01 -0.01 -0.03 0.04 0.00 0.13 -0.12 0.02 15 1 0.17 -0.03 0.05 -0.08 0.02 -0.01 0.10 -0.06 -0.03 16 1 0.08 0.02 0.03 -0.04 0.01 -0.03 0.08 -0.06 0.09 17 1 -0.27 0.11 -0.06 -0.34 0.09 -0.06 0.52 -0.24 0.12 18 1 -0.13 -0.12 0.04 -0.43 -0.40 0.11 0.15 0.03 0.00 19 8 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 20 1 -0.03 0.04 -0.01 0.00 0.03 -0.01 -0.02 0.06 -0.03 21 1 -0.01 0.01 -0.02 -0.05 0.00 0.00 -0.06 0.04 -0.06 22 1 -0.01 0.02 0.01 -0.05 -0.01 -0.01 -0.07 0.06 0.01 40 41 42 A A A Frequencies -- 1419.2607 1438.9819 1485.8348 Red. masses -- 1.2881 1.7855 1.2644 Frc consts -- 1.5287 2.1784 1.6447 IR Inten -- 43.2086 158.4488 49.8972 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.10 0.04 0.00 0.00 0.00 -0.03 -0.02 0.01 2 6 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.04 0.02 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.01 5 6 0.01 0.00 0.00 0.02 -0.05 0.02 -0.09 0.04 -0.02 6 6 0.01 0.00 0.00 0.14 0.13 -0.02 0.00 -0.06 0.02 7 6 -0.01 0.00 0.00 -0.06 -0.07 0.02 0.01 0.02 0.00 8 6 0.02 0.00 0.00 0.01 0.02 -0.01 -0.03 0.01 0.00 9 1 -0.08 0.02 -0.01 0.09 0.00 0.02 0.06 -0.02 0.01 10 1 -0.01 0.00 0.00 0.21 0.19 -0.03 0.01 0.02 -0.01 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.07 -0.04 0.00 0.03 0.00 0.00 13 6 0.00 0.00 0.00 0.09 -0.04 0.01 0.00 -0.04 -0.01 14 1 -0.01 0.01 0.00 -0.35 0.36 0.05 -0.02 -0.04 0.09 15 1 -0.01 0.00 0.00 -0.46 0.16 -0.02 -0.13 0.37 0.27 16 1 -0.01 0.00 -0.01 -0.46 0.07 -0.27 -0.06 0.36 -0.29 17 1 -0.04 0.01 -0.01 0.11 -0.07 0.04 0.19 -0.03 0.03 18 1 0.00 0.01 0.00 -0.17 -0.12 0.03 0.17 0.09 -0.02 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 20 1 -0.17 0.45 -0.17 0.00 0.01 0.00 0.10 -0.27 0.09 21 1 -0.41 0.22 -0.38 -0.01 -0.02 0.03 0.20 0.20 -0.33 22 1 -0.43 0.40 0.08 0.00 -0.04 -0.01 0.14 0.37 0.13 43 44 45 A A A Frequencies -- 1491.1704 1501.0150 1503.3972 Red. masses -- 1.0679 1.0604 1.7025 Frc consts -- 1.3991 1.4076 2.2672 IR Inten -- 2.0813 18.0313 42.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 -0.02 -0.05 -0.02 -0.01 -0.01 2 6 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 -0.01 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.05 -0.02 5 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.16 -0.07 0.04 6 6 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.09 -0.04 7 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 -0.03 0.02 9 1 0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01 -0.01 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.02 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.02 -0.01 13 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.08 -0.16 0.12 -0.04 0.05 -0.04 0.25 -0.36 0.21 15 1 -0.04 0.36 0.28 -0.03 -0.05 -0.05 0.17 0.29 0.28 16 1 0.03 0.35 -0.24 -0.02 -0.04 0.02 0.16 0.24 -0.10 17 1 0.05 -0.01 0.01 0.05 -0.01 0.01 -0.33 0.05 -0.05 18 1 0.08 0.05 -0.01 0.04 0.02 -0.02 -0.30 -0.17 0.03 19 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.12 0.31 -0.08 -0.05 0.25 0.67 0.04 -0.09 0.20 21 1 -0.25 -0.22 0.35 -0.47 -0.04 0.04 0.02 0.08 -0.14 22 1 -0.16 -0.40 -0.14 0.48 0.09 0.07 0.21 0.19 0.08 46 47 48 A A A Frequencies -- 1517.5767 1552.5549 1585.7404 Red. masses -- 1.0586 2.8926 4.2588 Frc consts -- 1.4364 4.1080 6.3096 IR Inten -- 49.7805 293.6411 82.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.07 -0.14 0.05 0.06 0.14 -0.05 4 6 -0.01 -0.01 0.00 0.14 0.10 -0.02 -0.26 -0.20 0.05 5 6 0.00 0.01 0.00 -0.17 -0.04 0.00 0.11 0.12 -0.03 6 6 -0.01 -0.01 0.00 0.18 0.08 0.00 0.28 -0.01 0.04 7 6 0.01 0.01 0.00 -0.01 -0.03 0.01 -0.04 0.00 0.00 8 6 0.00 0.00 0.00 -0.10 0.09 -0.04 0.02 -0.05 0.02 9 1 0.00 0.00 0.00 0.11 0.04 -0.01 0.07 -0.07 0.03 10 1 -0.05 -0.03 0.01 0.07 0.07 -0.01 0.08 0.10 -0.03 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.01 -0.01 -0.10 -0.03 -0.01 -0.19 -0.01 -0.02 13 6 0.01 0.02 -0.05 -0.06 0.03 -0.03 -0.02 0.01 -0.01 14 1 -0.28 0.00 0.64 0.33 -0.43 0.18 0.24 -0.27 0.05 15 1 0.44 0.05 0.14 0.43 0.00 0.10 0.22 -0.04 0.03 16 1 -0.43 -0.31 -0.01 0.34 -0.07 0.21 0.24 -0.04 0.14 17 1 0.00 0.01 0.00 0.24 -0.15 0.08 0.20 0.13 -0.02 18 1 0.04 0.03 -0.01 -0.13 -0.15 0.04 0.42 0.41 -0.12 19 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.03 -0.01 21 1 -0.01 0.00 0.01 0.02 0.02 -0.03 -0.04 -0.02 0.03 22 1 0.00 -0.01 0.00 0.00 0.03 0.01 -0.03 -0.03 -0.01 49 50 51 A A A Frequencies -- 1671.7811 1818.4372 3047.9814 Red. masses -- 6.5772 11.0548 1.0405 Frc consts -- 10.8306 21.5375 5.6951 IR Inten -- 191.5799 123.0335 4.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.05 0.02 -0.01 0.05 -0.02 2 6 0.07 0.10 -0.04 0.11 0.68 -0.26 0.00 0.00 0.00 3 6 -0.31 0.24 -0.10 0.10 -0.10 0.04 0.00 0.00 0.00 4 6 0.21 0.02 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 5 6 -0.26 0.03 -0.03 0.05 -0.01 0.01 0.00 0.00 0.00 6 6 0.15 -0.05 0.04 -0.03 0.01 -0.01 0.00 0.00 0.00 7 6 -0.07 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.33 -0.21 0.09 -0.08 0.07 -0.03 0.00 0.00 0.00 9 1 -0.46 -0.03 -0.01 0.15 0.04 0.00 0.00 0.00 0.00 10 1 -0.07 0.01 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.11 0.07 -0.04 0.02 -0.01 0.00 0.00 0.00 18 1 -0.18 -0.34 0.12 0.04 0.08 -0.03 -0.01 0.01 0.00 19 8 -0.03 -0.08 0.03 -0.11 -0.44 0.17 0.00 0.00 0.00 20 1 -0.01 0.04 -0.01 -0.10 0.22 -0.09 0.29 0.14 -0.03 21 1 0.00 -0.03 0.05 0.03 -0.12 0.14 -0.03 -0.57 -0.39 22 1 0.01 -0.05 -0.01 0.03 -0.18 -0.02 -0.10 -0.16 0.62 52 53 54 A A A Frequencies -- 3060.4587 3101.9937 3105.8689 Red. masses -- 1.0817 1.0287 1.1000 Frc consts -- 5.9692 5.8321 6.2518 IR Inten -- 9.1281 3.5019 2.6271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 -0.24 0.89 -0.01 0.00 -0.01 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.30 0.32 0.13 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 -0.18 -0.42 0.53 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.18 -0.28 -0.44 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 21 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.58 -0.37 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.20 -0.68 55 56 57 A A A Frequencies -- 3182.8327 3201.1202 3220.8844 Red. masses -- 1.0995 1.1087 1.0899 Frc consts -- 6.5623 6.6937 6.6617 IR Inten -- 0.3250 1.5807 2.4014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.05 -0.02 0.08 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.16 0.17 0.09 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.18 0.41 -0.51 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.21 -0.36 -0.54 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.25 0.08 18 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.64 0.65 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.86 0.39 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.00 0.17 0.12 0.00 0.00 0.00 0.00 0.01 0.01 22 1 0.03 0.05 -0.21 0.00 0.00 0.00 0.00 0.00 -0.01 58 59 60 A A A Frequencies -- 3224.3007 3226.0580 3240.5754 Red. masses -- 1.1101 1.0917 1.0950 Frc consts -- 6.7995 6.6941 6.7750 IR Inten -- 1.5548 18.9012 5.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.08 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.29 0.91 -0.27 -0.01 -0.03 0.01 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.56 0.59 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.04 0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 0.24 0.39 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.28 0.87 -0.28 18 1 0.00 0.00 0.00 -0.06 0.06 -0.03 -0.18 0.18 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 185.03693 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1135.966703757.759074585.42590 X 0.99985 -0.00768 0.01582 Y 0.00816 0.99951 -0.03017 Z -0.01558 0.03029 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07625 0.02305 0.01889 Rotational constants (GHZ): 1.58873 0.48027 0.39358 Zero-point vibrational energy 453517.2 (Joules/Mol) 108.39322 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.00 93.49 128.43 183.50 228.46 (Kelvin) 241.20 263.48 270.59 365.09 387.40 478.79 507.96 608.28 671.56 726.62 802.29 829.22 875.35 908.31 961.13 1115.57 1128.51 1250.63 1351.55 1378.88 1403.74 1433.03 1497.41 1521.57 1532.68 1585.52 1668.49 1681.71 1716.57 1739.52 1785.36 1893.46 1900.18 1989.19 2042.00 2070.37 2137.78 2145.46 2159.62 2163.05 2183.45 2233.78 2281.52 2405.32 2616.32 4385.36 4403.31 4463.07 4468.65 4579.38 4605.69 4634.13 4639.04 4641.57 4662.46 Zero-point correction= 0.172736 (Hartree/Particle) Thermal correction to Energy= 0.184961 Thermal correction to Enthalpy= 0.185905 Thermal correction to Gibbs Free Energy= 0.133474 Sum of electronic and zero-point Energies= -959.144715 Sum of electronic and thermal Energies= -959.132490 Sum of electronic and thermal Enthalpies= -959.131546 Sum of electronic and thermal Free Energies= -959.183977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.065 44.017 110.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.552 Rotational 0.889 2.981 31.349 Vibrational 114.287 38.055 37.449 Vibration 1 0.595 1.979 5.018 Vibration 2 0.597 1.971 4.300 Vibration 3 0.602 1.957 3.676 Vibration 4 0.611 1.926 2.983 Vibration 5 0.621 1.893 2.564 Vibration 6 0.624 1.882 2.462 Vibration 7 0.631 1.863 2.296 Vibration 8 0.633 1.856 2.247 Vibration 9 0.665 1.756 1.704 Vibration 10 0.674 1.730 1.601 Vibration 11 0.715 1.610 1.247 Vibration 12 0.729 1.569 1.153 Vibration 13 0.785 1.421 0.883 Vibration 14 0.824 1.324 0.747 Vibration 15 0.860 1.239 0.646 Vibration 16 0.913 1.123 0.529 Vibration 17 0.933 1.082 0.492 Vibration 18 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.403763D-61 -61.393873 -141.364617 Total V=0 0.114502D+19 18.058813 41.581953 Vib (Bot) 0.257692D-75 -75.588899 -174.049873 Vib (Bot) 1 0.457788D+01 0.660665 1.521237 Vib (Bot) 2 0.317601D+01 0.501882 1.155627 Vib (Bot) 3 0.230373D+01 0.362431 0.834528 Vib (Bot) 4 0.159942D+01 0.203962 0.469641 Vib (Bot) 5 0.127366D+01 0.105052 0.241891 Vib (Bot) 6 0.120303D+01 0.080277 0.184844 Vib (Bot) 7 0.109558D+01 0.039645 0.091285 Vib (Bot) 8 0.106491D+01 0.027313 0.062890 Vib (Bot) 9 0.767782D+00 -0.114762 -0.264249 Vib (Bot) 10 0.718038D+00 -0.143853 -0.331233 Vib (Bot) 11 0.560513D+00 -0.251414 -0.578903 Vib (Bot) 12 0.521549D+00 -0.282705 -0.650952 Vib (Bot) 13 0.414446D+00 -0.382532 -0.880813 Vib (Bot) 14 0.362359D+00 -0.440862 -1.015121 Vib (Bot) 15 0.323981D+00 -0.489480 -1.127069 Vib (Bot) 16 0.279371D+00 -0.553819 -1.275216 Vib (Bot) 17 0.265365D+00 -0.576157 -1.326650 Vib (Bot) 18 0.243310D+00 -0.613840 -1.413419 Vib (V=0) 0.730780D+04 3.863786 8.896697 Vib (V=0) 1 0.510511D+01 0.708005 1.630242 Vib (V=0) 2 0.371513D+01 0.569974 1.312414 Vib (V=0) 3 0.285736D+01 0.455965 1.049899 Vib (V=0) 4 0.217575D+01 0.337609 0.777374 Vib (V=0) 5 0.186828D+01 0.271443 0.625020 Vib (V=0) 6 0.180280D+01 0.255947 0.589340 Vib (V=0) 7 0.170428D+01 0.231542 0.533145 Vib (V=0) 8 0.167645D+01 0.224390 0.516678 Vib (V=0) 9 0.141624D+01 0.151136 0.348003 Vib (V=0) 10 0.137497D+01 0.138294 0.318434 Vib (V=0) 11 0.125112D+01 0.097297 0.224036 Vib (V=0) 12 0.122250D+01 0.087251 0.200902 Vib (V=0) 13 0.114943D+01 0.060484 0.139270 Vib (V=0) 14 0.111750D+01 0.048247 0.111092 Vib (V=0) 15 0.109579D+01 0.039727 0.091474 Vib (V=0) 16 0.107275D+01 0.030500 0.070230 Vib (V=0) 17 0.106606D+01 0.027780 0.063965 Vib (V=0) 18 0.105606D+01 0.023688 0.054542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.989334D+08 7.995343 18.409957 Rotational 0.158374D+07 6.199684 14.275299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003695 -0.000001807 -0.000000942 2 6 -0.000010784 -0.000004070 0.000003648 3 6 0.000017772 -0.000007791 -0.000014775 4 6 -0.000006581 0.000001594 -0.000000314 5 6 -0.000009195 0.000000648 0.000003010 6 6 0.000035295 -0.000024821 0.000001267 7 6 -0.000031759 0.000052176 -0.000020912 8 6 0.000000629 -0.000001969 0.000009628 9 1 0.000001261 -0.000000121 0.000000428 10 1 0.000005207 -0.000010005 0.000002887 11 17 -0.000005449 -0.000011964 0.000017079 12 8 -0.000001293 0.000021263 0.000022129 13 6 -0.000004686 -0.000013699 -0.000032463 14 1 0.000000800 0.000002994 0.000005805 15 1 0.000001139 0.000002937 0.000003880 16 1 -0.000000556 0.000001870 0.000005366 17 1 -0.000000167 -0.000002392 -0.000000426 18 1 0.000003710 0.000001509 -0.000000018 19 8 0.000000823 -0.000002615 -0.000003699 20 1 0.000000423 -0.000002603 -0.000002631 21 1 0.000002870 -0.000000972 0.000001056 22 1 -0.000003155 -0.000000163 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052176 RMS 0.000012318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030320 RMS 0.000005752 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00219 0.00426 0.00478 0.01085 Eigenvalues --- 0.01189 0.01643 0.01807 0.01969 0.02102 Eigenvalues --- 0.03009 0.03291 0.03448 0.03799 0.05662 Eigenvalues --- 0.05697 0.05806 0.08347 0.08668 0.09262 Eigenvalues --- 0.11145 0.11418 0.12443 0.12512 0.12619 Eigenvalues --- 0.13072 0.13443 0.13771 0.16742 0.17811 Eigenvalues --- 0.18116 0.18639 0.18870 0.19379 0.20486 Eigenvalues --- 0.21497 0.21672 0.24592 0.25323 0.29305 Eigenvalues --- 0.30514 0.31783 0.33043 0.33597 0.33633 Eigenvalues --- 0.33871 0.34696 0.35154 0.35666 0.35741 Eigenvalues --- 0.36458 0.36768 0.36848 0.36994 0.37647 Eigenvalues --- 0.43338 0.48845 0.54445 0.64038 0.87642 Angle between quadratic step and forces= 77.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036886 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85131 0.00000 0.00000 0.00000 0.00000 2.85131 R2 2.06112 0.00000 0.00000 0.00000 0.00000 2.06113 R3 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07453 R4 2.07414 0.00000 0.00000 0.00001 0.00001 2.07414 R5 2.88911 0.00001 0.00000 0.00004 0.00004 2.88915 R6 2.29169 0.00000 0.00000 -0.00001 -0.00001 2.29168 R7 2.72488 -0.00001 0.00000 -0.00003 -0.00003 2.72485 R8 2.56110 0.00001 0.00000 0.00002 0.00002 2.56113 R9 2.60321 0.00000 0.00000 0.00000 0.00000 2.60321 R10 2.05330 0.00000 0.00000 0.00000 0.00000 2.05329 R11 2.65829 0.00000 0.00000 0.00000 0.00000 2.65829 R12 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R13 2.85697 0.00003 0.00000 0.00012 0.00012 2.85709 R14 2.44542 0.00000 0.00000 -0.00002 -0.00002 2.44540 R15 2.81792 0.00000 0.00000 -0.00005 -0.00005 2.81788 R16 2.07647 -0.00001 0.00000 -0.00004 -0.00004 2.07643 R17 3.44767 0.00002 0.00000 0.00019 0.00019 3.44786 R18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R19 2.75851 -0.00002 0.00000 -0.00012 -0.00012 2.75839 R20 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R21 2.06232 0.00000 0.00000 0.00001 0.00001 2.06234 R22 2.05944 0.00000 0.00000 0.00001 0.00001 2.05945 A1 1.89778 0.00000 0.00000 0.00002 0.00002 1.89780 A2 1.93953 0.00000 0.00000 0.00005 0.00005 1.93958 A3 1.94149 0.00000 0.00000 -0.00007 -0.00007 1.94142 A4 1.90206 0.00000 0.00000 0.00005 0.00005 1.90212 A5 1.90352 0.00000 0.00000 -0.00006 -0.00006 1.90346 A6 1.87883 0.00000 0.00000 0.00002 0.00002 1.87885 A7 2.07478 0.00000 0.00000 -0.00002 -0.00002 2.07476 A8 2.15157 0.00000 0.00000 0.00001 0.00001 2.15158 A9 2.05683 0.00000 0.00000 0.00001 0.00001 2.05685 A10 2.15655 0.00000 0.00000 0.00002 0.00002 2.15657 A11 2.05742 0.00000 0.00000 -0.00003 -0.00003 2.05739 A12 2.06908 0.00000 0.00000 0.00001 0.00001 2.06908 A13 2.15849 0.00000 0.00000 0.00001 0.00001 2.15849 A14 2.06950 0.00000 0.00000 0.00001 0.00001 2.06952 A15 2.05519 0.00000 0.00000 -0.00002 -0.00002 2.05517 A16 2.09056 0.00001 0.00000 0.00002 0.00002 2.09058 A17 2.12534 -0.00001 0.00000 -0.00004 -0.00004 2.12530 A18 2.06723 0.00000 0.00000 0.00001 0.00001 2.06724 A19 2.09406 -0.00001 0.00000 -0.00005 -0.00005 2.09401 A20 2.03878 0.00000 0.00000 0.00004 0.00004 2.03882 A21 2.15019 0.00001 0.00000 0.00001 0.00001 2.15019 A22 2.01057 0.00000 0.00000 0.00001 0.00001 2.01058 A23 1.90896 0.00000 0.00000 0.00002 0.00002 1.90898 A24 1.90200 -0.00001 0.00000 -0.00015 -0.00015 1.90185 A25 1.90345 0.00001 0.00000 0.00024 0.00024 1.90369 A26 1.87950 0.00000 0.00000 -0.00008 -0.00008 1.87942 A27 1.85276 0.00000 0.00000 -0.00005 -0.00005 1.85271 A28 2.14099 0.00000 0.00000 0.00000 0.00000 2.14099 A29 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A30 2.05046 0.00000 0.00000 -0.00001 -0.00001 2.05046 A31 2.19471 0.00002 0.00000 0.00006 0.00006 2.19478 A32 1.81955 0.00001 0.00000 0.00006 0.00006 1.81961 A33 1.93640 0.00001 0.00000 0.00004 0.00004 1.93644 A34 1.89143 0.00000 0.00000 0.00005 0.00005 1.89147 A35 1.93575 0.00000 0.00000 -0.00005 -0.00005 1.93570 A36 1.93809 0.00000 0.00000 -0.00004 -0.00004 1.93805 A37 1.93887 0.00000 0.00000 -0.00004 -0.00004 1.93883 D1 3.13102 0.00000 0.00000 0.00100 0.00100 3.13201 D2 -0.01062 0.00000 0.00000 0.00095 0.00095 -0.00966 D3 -1.05865 0.00000 0.00000 0.00110 0.00110 -1.05755 D4 2.08290 0.00000 0.00000 0.00106 0.00106 2.08396 D5 1.03448 0.00000 0.00000 0.00111 0.00111 1.03559 D6 -2.10715 0.00000 0.00000 0.00107 0.00107 -2.10609 D7 0.03412 0.00000 0.00000 -0.00077 -0.00077 0.03336 D8 -3.08915 0.00000 0.00000 -0.00066 -0.00066 -3.08982 D9 -3.10743 0.00000 0.00000 -0.00073 -0.00073 -3.10816 D10 0.05248 0.00000 0.00000 -0.00062 -0.00062 0.05185 D11 3.11512 0.00000 0.00000 0.00026 0.00026 3.11538 D12 -0.02291 0.00000 0.00000 0.00023 0.00023 -0.02268 D13 -0.04490 0.00000 0.00000 0.00015 0.00015 -0.04474 D14 3.10026 0.00000 0.00000 0.00012 0.00012 3.10038 D15 -3.14153 0.00000 0.00000 -0.00013 -0.00013 3.14153 D16 0.01764 0.00000 0.00000 -0.00003 -0.00003 0.01761 D17 0.01744 0.00000 0.00000 -0.00003 -0.00003 0.01741 D18 -3.10658 0.00000 0.00000 0.00007 0.00007 -3.10651 D19 0.00814 0.00000 0.00000 -0.00020 -0.00020 0.00794 D20 -3.12169 0.00000 0.00000 -0.00011 -0.00011 -3.12180 D21 -3.13699 0.00000 0.00000 -0.00017 -0.00017 -3.13715 D22 0.01636 0.00000 0.00000 -0.00008 -0.00008 0.01629 D23 0.05322 0.00000 0.00000 0.00011 0.00011 0.05333 D24 -3.06961 0.00000 0.00000 0.00019 0.00019 -3.06943 D25 -3.09974 0.00000 0.00000 0.00002 0.00002 -3.09972 D26 0.06061 0.00000 0.00000 0.00010 0.00010 0.06071 D27 -0.07487 0.00000 0.00000 0.00001 0.00001 -0.07486 D28 -2.22565 -0.00001 0.00000 -0.00034 -0.00034 -2.22599 D29 2.03911 0.00000 0.00000 -0.00020 -0.00020 2.03891 D30 3.04672 0.00000 0.00000 -0.00007 -0.00007 3.04664 D31 0.89593 -0.00001 0.00000 -0.00042 -0.00042 0.89551 D32 -1.12249 0.00000 0.00000 -0.00029 -0.00029 -1.12277 D33 3.11265 0.00000 0.00000 0.00026 0.00026 3.11291 D34 -0.00953 0.00000 0.00000 0.00035 0.00035 -0.00918 D35 0.03935 0.00000 0.00000 -0.00005 -0.00005 0.03930 D36 -3.11943 0.00000 0.00000 -0.00014 -0.00014 -3.11957 D37 2.19306 0.00000 0.00000 0.00018 0.00018 2.19324 D38 -0.96572 0.00000 0.00000 0.00009 0.00009 -0.96563 D39 -2.08681 0.00000 0.00000 0.00020 0.00020 -2.08661 D40 1.03760 0.00000 0.00000 0.00011 0.00011 1.03771 D41 -2.72513 0.00000 0.00000 -0.00040 -0.00040 -2.72553 D42 -0.64048 0.00000 0.00000 -0.00041 -0.00041 -0.64089 D43 1.49258 0.00000 0.00000 -0.00040 -0.00040 1.49218 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.093625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2127 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4419 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3553 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3776 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4067 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0846 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5118 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2941 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4912 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0988 -DE/DX = 0.0 ! ! R17 R(7,11) 1.8244 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0867 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4597 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0913 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.735 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.1267 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.2394 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.9803 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.0639 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.6492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8763 -DE/DX = 0.0 ! ! A8 A(1,2,19) 123.2759 -DE/DX = 0.0 ! ! A9 A(3,2,19) 117.8478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5613 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8813 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.5494 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.6721 -DE/DX = 0.0 ! ! A14 A(3,4,18) 118.5739 -DE/DX = 0.0 ! ! A15 A(5,4,18) 117.7537 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7804 -DE/DX = 0.0 ! ! A17 A(4,5,17) 121.7728 -DE/DX = 0.0 ! ! A18 A(6,5,17) 118.4435 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9807 -DE/DX = 0.0 ! ! A20 A(5,6,12) 116.8134 -DE/DX = 0.0 ! ! A21 A(7,6,12) 123.1966 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.197 -DE/DX = 0.0 ! ! A23 A(6,7,10) 109.3752 -DE/DX = 0.0 ! ! A24 A(6,7,11) 108.9767 -DE/DX = 0.0 ! ! A25 A(8,7,10) 109.0594 -DE/DX = 0.0 ! ! A26 A(8,7,11) 107.6875 -DE/DX = 0.0 ! ! A27 A(10,7,11) 106.1553 -DE/DX = 0.0 ! ! A28 A(3,8,7) 122.6697 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.8403 -DE/DX = 0.0 ! ! A30 A(7,8,9) 117.4828 -DE/DX = 0.0 ! ! A31 A(6,12,13) 125.7479 -DE/DX = 0.0 ! ! A32 A(12,13,14) 104.2526 -DE/DX = 0.0 ! ! A33 A(12,13,15) 110.9475 -DE/DX = 0.0 ! ! A34 A(12,13,16) 108.3707 -DE/DX = 0.0 ! ! A35 A(14,13,15) 110.91 -DE/DX = 0.0 ! ! A36 A(14,13,16) 111.0445 -DE/DX = 0.0 ! ! A37 A(15,13,16) 111.0893 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.394 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -0.6083 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.6562 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 119.3415 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.2714 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -120.7309 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.9552 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -176.9955 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) -178.0427 -DE/DX = 0.0 ! ! D10 D(19,2,3,8) 3.0066 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.4833 -DE/DX = 0.0 ! ! D12 D(2,3,4,18) -1.3125 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -2.5725 -DE/DX = 0.0 ! ! D14 D(8,3,4,18) 177.6316 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0036 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 1.0106 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.999 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -177.994 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.4664 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) -178.8598 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) -179.7362 -DE/DX = 0.0 ! ! D22 D(18,4,5,17) 0.9376 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 3.0494 -DE/DX = 0.0 ! ! D24 D(4,5,6,12) -175.8757 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) -177.602 -DE/DX = 0.0 ! ! D26 D(17,5,6,12) 3.4728 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -4.2895 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -127.5204 -DE/DX = 0.0 ! ! D29 D(5,6,7,11) 116.8326 -DE/DX = 0.0 ! ! D30 D(12,6,7,8) 174.5641 -DE/DX = 0.0 ! ! D31 D(12,6,7,10) 51.3333 -DE/DX = 0.0 ! ! D32 D(12,6,7,11) -64.3137 -DE/DX = 0.0 ! ! D33 D(5,6,12,13) 178.3415 -DE/DX = 0.0 ! ! D34 D(7,6,12,13) -0.5459 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 2.2546 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -178.7299 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 125.6529 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -55.3316 -DE/DX = 0.0 ! ! D39 D(11,7,8,3) -119.5654 -DE/DX = 0.0 ! ! D40 D(11,7,8,9) 59.4501 -DE/DX = 0.0 ! ! D41 D(6,12,13,14) -156.1384 -DE/DX = 0.0 ! ! D42 D(6,12,13,15) -36.6968 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 18:46:52 2015.