Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208631/Gau-9121.inp" -scrdir="/scratch/8208631/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 9126. 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 26-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-ts102.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.9546 1.18428 -0.54972 1 -1.72102 2.17943 -0.15832 1 -1.69993 1.15316 -1.61145 1 -3.03149 1.01304 -0.44783 6 -1.21416 0.09288 0.23282 6 0.33765 0.11885 -0.02746 1 0.10089 -0.57217 -1.15205 6 1.23874 -0.75573 0.83267 1 0.60507 -1.55129 1.23604 1 1.59974 -0.15755 1.68164 6 2.42316 -1.41507 0.10419 1 3.12527 -0.6763 -0.28869 1 2.96305 -2.06834 0.79954 1 2.06704 -2.03394 -0.72701 6 -1.61769 0.09544 1.70653 1 -1.16377 -0.73267 2.25665 1 -1.3165 1.03876 2.17481 1 -2.70625 0.0056 1.78974 8 -1.53507 -1.21615 -0.28361 8 -0.87069 -1.28095 -1.55389 8 0.70676 1.43424 -0.22439 8 2.16044 1.56783 -0.26846 1 2.20784 2.43863 -0.70444 Add virtual bond connecting atoms C6 and H7 Dist= 2.53D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5335 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5737 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.528 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4433 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.341 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3803 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.268 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5389 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0923 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.435 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4605 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.975 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8882 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5856 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1951 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3753 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2937 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.4228 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.3321 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.3124 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.8258 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.8292 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.081 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 106.7318 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.4834 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 118.7402 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 107.6384 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4002 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 114.748 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 118.0272 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 133.5587 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 106.4552 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 108.5485 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 115.7422 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.5219 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 107.9827 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.2373 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 112.0371 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.5174 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.5439 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.3385 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.5455 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.7368 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.9951 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.947 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.607 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.8525 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.2015 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1434 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.758 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 92.8073 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 110.9552 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 98.2555 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -69.3833 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.9737 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.5954 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.2034 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.4396 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.8179 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 171.3104 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.3326 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.2891 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -81.9277 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 170.7214 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 33.2692 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 149.5364 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 42.1855 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -95.2668 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 35.68 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -71.671 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 150.8768 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 174.9978 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -63.8486 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 54.8984 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.9581 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.1955 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -176.0576 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.9483 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 175.1019 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.1511 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 71.513 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -47.2074 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -167.128 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -19.575 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 99.6855 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -127.8582 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 21.8904 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -93.592 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 141.8772 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -74.3789 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) 170.1386 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 45.6078 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) 155.0016 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 39.5192 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -85.0116 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) 171.2664 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -93.2344 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 33.4627 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -7.4812 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 63.3653 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -176.3964 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -57.8412 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.4824 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -57.2441 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.3111 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.2871 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 59.9512 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 178.5064 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 33.7375 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 161.5281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954601 1.184276 -0.549718 2 1 0 -1.721022 2.179432 -0.158324 3 1 0 -1.699926 1.153155 -1.611452 4 1 0 -3.031486 1.013045 -0.447832 5 6 0 -1.214159 0.092879 0.232816 6 6 0 0.337653 0.118850 -0.027457 7 1 0 0.100887 -0.572165 -1.152049 8 6 0 1.238742 -0.755732 0.832669 9 1 0 0.605069 -1.551293 1.236043 10 1 0 1.599739 -0.157552 1.681635 11 6 0 2.423162 -1.415069 0.104186 12 1 0 3.125269 -0.676304 -0.288686 13 1 0 2.963048 -2.068339 0.799539 14 1 0 2.067042 -2.033941 -0.727013 15 6 0 -1.617693 0.095439 1.706530 16 1 0 -1.163769 -0.732666 2.256653 17 1 0 -1.316501 1.038759 2.174811 18 1 0 -2.706253 0.005602 1.789736 19 8 0 -1.535073 -1.216153 -0.283607 20 8 0 -0.870692 -1.280947 -1.553892 21 8 0 0.706757 1.434240 -0.224388 22 8 0 2.160436 1.567833 -0.268461 23 1 0 2.207842 2.438630 -0.704437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094570 0.000000 3 H 1.092294 1.779121 0.000000 4 H 1.095163 1.778086 1.773892 0.000000 5 C 1.533545 2.182568 2.182081 2.147711 0.000000 6 C 2.581147 2.915693 2.780388 3.511039 1.573702 7 H 2.770003 3.446466 2.535884 3.580583 2.022246 8 C 3.983976 4.284560 4.272394 4.796155 2.663961 9 H 4.150204 4.612295 4.553600 4.757709 2.649407 10 H 4.405993 4.458071 4.842537 5.230026 3.174872 11 C 5.133127 5.492141 5.151606 5.996136 3.939614 12 H 5.416177 5.626612 5.327207 6.386303 4.437820 13 H 6.048411 6.395434 6.159077 6.854582 4.737203 14 H 5.153830 5.694326 5.012969 5.946180 4.026278 15 C 2.527791 2.798461 3.483465 2.735340 1.527966 16 H 3.489384 3.823998 4.336591 3.721574 2.186317 17 H 2.802036 2.628363 3.807347 3.133702 2.162523 18 H 2.725307 3.080772 3.727955 2.475364 2.158231 19 O 2.451301 3.402980 2.721024 2.689897 1.443344 20 O 2.874117 3.826865 2.572119 3.339880 2.279845 21 O 2.692796 2.540430 2.791967 3.768527 2.387091 22 O 4.142433 3.930890 4.108282 5.224559 3.716808 23 H 4.350089 3.975097 4.212573 5.435871 4.253361 6 7 8 9 10 6 C 0.000000 7 H 1.340995 0.000000 8 C 1.522062 2.295107 0.000000 9 H 2.111237 2.629805 1.094152 0.000000 10 H 2.142488 3.232372 1.099491 1.769303 0.000000 11 C 2.592216 2.771565 1.538916 2.145954 2.178926 12 H 2.910552 3.146923 2.196071 3.072753 2.545292 13 H 3.515738 3.773486 2.167318 2.453148 2.507551 14 H 2.848627 2.486606 2.180025 2.494775 3.088817 15 C 2.613549 3.401571 3.106018 2.806021 3.227459 16 H 2.862954 3.639281 2.792906 2.200132 2.880691 17 H 2.903867 3.958796 3.398648 3.358882 3.190429 18 H 3.546883 4.107061 4.130205 3.700723 4.310438 19 O 2.314076 1.960938 3.025245 2.646103 3.848358 20 O 2.397818 1.267997 3.228194 3.167759 4.222994 21 O 1.380315 2.292007 2.489248 3.325148 2.638966 22 O 2.340977 3.098719 2.731476 3.796267 2.663496 23 H 3.055698 3.701959 3.675024 4.717396 3.578169 11 12 13 14 15 11 C 0.000000 12 H 1.092280 0.000000 13 H 1.096246 1.774348 0.000000 14 H 1.095772 1.776275 1.770415 0.000000 15 C 4.601918 5.203092 5.146626 4.902414 0.000000 16 H 4.238498 4.987762 4.575787 4.586253 1.092904 17 H 4.928878 5.360931 5.464428 5.413911 1.095380 18 H 5.583035 6.228281 6.117409 5.768718 1.095425 19 O 3.982157 4.691508 4.704521 3.720298 2.384899 20 O 3.690079 4.234861 4.566857 3.143407 3.617015 21 O 3.342539 3.210565 4.290377 3.759160 3.305132 22 O 3.017548 2.442839 3.873830 3.632047 4.510298 23 H 3.943505 3.273734 4.810930 4.474844 5.092939 16 17 18 19 20 16 H 0.000000 17 H 1.779880 0.000000 18 H 1.772656 1.774009 0.000000 19 O 2.612383 3.343086 2.676397 0.000000 20 O 3.860927 4.413956 4.025462 1.435000 0.000000 21 O 3.788128 3.163247 4.212640 3.471871 3.410010 22 O 4.766428 4.282358 5.510118 4.626834 4.353805 23 H 5.494810 4.761376 6.024023 5.248233 4.902469 21 22 23 21 O 0.000000 22 O 1.460470 0.000000 23 H 1.868824 0.974992 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954601 1.184276 -0.549718 2 1 0 -1.721022 2.179432 -0.158324 3 1 0 -1.699926 1.153155 -1.611452 4 1 0 -3.031486 1.013045 -0.447832 5 6 0 -1.214159 0.092879 0.232816 6 6 0 0.337653 0.118850 -0.027457 7 1 0 0.100887 -0.572165 -1.152049 8 6 0 1.238742 -0.755732 0.832669 9 1 0 0.605069 -1.551293 1.236043 10 1 0 1.599739 -0.157552 1.681635 11 6 0 2.423162 -1.415069 0.104186 12 1 0 3.125269 -0.676304 -0.288686 13 1 0 2.963048 -2.068339 0.799539 14 1 0 2.067042 -2.033941 -0.727013 15 6 0 -1.617693 0.095439 1.706530 16 1 0 -1.163769 -0.732666 2.256653 17 1 0 -1.316501 1.038759 2.174811 18 1 0 -2.706253 0.005602 1.789736 19 8 0 -1.535073 -1.216153 -0.283607 20 8 0 -0.870692 -1.280947 -1.553892 21 8 0 0.706757 1.434240 -0.224388 22 8 0 2.160436 1.567833 -0.268461 23 1 0 2.207842 2.438630 -0.704437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6419349 1.0346905 0.8847062 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.7300570585 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.7146895357 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.82D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -537.126353152 A.U. after 20 cycles NFock= 20 Conv=0.96D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13164027D+03 **** Warning!!: The largest beta MO coefficient is 0.12730351D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.19D-01 7.93D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.82D-02 1.95D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-03 6.33D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.81D-05 4.92D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 4.24D-07 5.21D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 5.10D-09 5.16D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 6.08D-11 6.72D-07. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 6.25D-13 6.27D-08. 18 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.58D-14 8.34D-09. 5 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.47D-15 2.66D-09. 5 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 5.45D-15 4.71D-09. 4 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 3.24D-15 2.89D-09. 4 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 7.91D-15 5.60D-09. 4 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 4.21D-15 2.76D-09. 4 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 9.48D-15 4.43D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 3.20D-15 2.93D-09. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 2.43D-15 2.24D-09. 3 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 4.11D-15 3.43D-09. 1 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-15 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 570 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.36326 -19.34353 -19.30468 -19.29391 -10.37794 Alpha occ. eigenvalues -- -10.37073 -10.30427 -10.29100 -10.27974 -10.27942 Alpha occ. eigenvalues -- -1.26406 -1.21381 -1.06692 -0.97881 -0.89667 Alpha occ. eigenvalues -- -0.86597 -0.79915 -0.78692 -0.71930 -0.66150 Alpha occ. eigenvalues -- -0.64989 -0.61977 -0.58863 -0.56023 -0.55431 Alpha occ. eigenvalues -- -0.54016 -0.52427 -0.52274 -0.50111 -0.48695 Alpha occ. eigenvalues -- -0.47822 -0.46533 -0.46134 -0.45288 -0.44961 Alpha occ. eigenvalues -- -0.43019 -0.42464 -0.41586 -0.39848 -0.32852 Alpha occ. eigenvalues -- -0.30153 Alpha virt. eigenvalues -- 0.02228 0.03272 0.03481 0.04308 0.04692 Alpha virt. eigenvalues -- 0.05321 0.05592 0.05848 0.06192 0.06950 Alpha virt. eigenvalues -- 0.07517 0.07722 0.08373 0.09166 0.09638 Alpha virt. eigenvalues -- 0.10323 0.10657 0.11356 0.12108 0.12448 Alpha virt. eigenvalues -- 0.13006 0.13099 0.13275 0.13722 0.14080 Alpha virt. eigenvalues -- 0.14343 0.14555 0.15199 0.15369 0.15546 Alpha virt. eigenvalues -- 0.16269 0.17014 0.17649 0.17693 0.18109 Alpha virt. eigenvalues -- 0.18295 0.19531 0.19713 0.19999 0.20662 Alpha virt. eigenvalues -- 0.21203 0.22011 0.22399 0.22866 0.23329 Alpha virt. eigenvalues -- 0.23524 0.24005 0.24517 0.24824 0.25552 Alpha virt. eigenvalues -- 0.25878 0.26269 0.26549 0.27067 0.27931 Alpha virt. eigenvalues -- 0.28247 0.28663 0.28943 0.29074 0.30162 Alpha virt. eigenvalues -- 0.30466 0.30741 0.31876 0.32248 0.32296 Alpha virt. eigenvalues -- 0.32802 0.33902 0.34032 0.34202 0.34566 Alpha virt. eigenvalues -- 0.35245 0.35728 0.35999 0.36505 0.36933 Alpha virt. eigenvalues -- 0.37249 0.37669 0.38099 0.38414 0.38865 Alpha virt. eigenvalues -- 0.39468 0.39579 0.39789 0.40389 0.41193 Alpha virt. eigenvalues -- 0.41263 0.41519 0.42030 0.42392 0.42911 Alpha virt. eigenvalues -- 0.42953 0.43352 0.43612 0.44369 0.45165 Alpha virt. eigenvalues -- 0.45444 0.45728 0.46153 0.46426 0.46730 Alpha virt. eigenvalues -- 0.47603 0.48357 0.48926 0.49203 0.49376 Alpha virt. eigenvalues -- 0.49658 0.49879 0.50659 0.51071 0.51663 Alpha virt. eigenvalues -- 0.52259 0.52722 0.52962 0.53589 0.53933 Alpha virt. eigenvalues -- 0.54980 0.55441 0.55632 0.55693 0.56454 Alpha virt. eigenvalues -- 0.56854 0.57093 0.57763 0.58352 0.58584 Alpha virt. eigenvalues -- 0.58949 0.59412 0.60419 0.61710 0.61793 Alpha virt. eigenvalues -- 0.62326 0.62948 0.63659 0.64333 0.64446 Alpha virt. eigenvalues -- 0.65770 0.66641 0.67262 0.67921 0.68595 Alpha virt. eigenvalues -- 0.68989 0.69925 0.70540 0.71052 0.72152 Alpha virt. eigenvalues -- 0.72445 0.73046 0.73711 0.74365 0.75026 Alpha virt. eigenvalues -- 0.75817 0.76199 0.76853 0.78043 0.78487 Alpha virt. eigenvalues -- 0.78796 0.79212 0.79468 0.80100 0.80771 Alpha virt. eigenvalues -- 0.81122 0.81302 0.81985 0.82172 0.82845 Alpha virt. eigenvalues -- 0.83494 0.83915 0.85013 0.85576 0.86268 Alpha virt. eigenvalues -- 0.86759 0.87690 0.87771 0.88687 0.88913 Alpha virt. eigenvalues -- 0.89408 0.89888 0.90381 0.90631 0.90673 Alpha virt. eigenvalues -- 0.91662 0.92000 0.92973 0.93634 0.94083 Alpha virt. eigenvalues -- 0.94294 0.94999 0.95702 0.96073 0.96529 Alpha virt. eigenvalues -- 0.97506 0.98075 0.98785 0.98934 0.99475 Alpha virt. eigenvalues -- 0.99678 1.00213 1.01231 1.01571 1.02061 Alpha virt. eigenvalues -- 1.02780 1.04044 1.04215 1.04882 1.05111 Alpha virt. eigenvalues -- 1.05788 1.06614 1.07588 1.08172 1.09074 Alpha virt. eigenvalues -- 1.09871 1.10295 1.10821 1.11548 1.11955 Alpha virt. eigenvalues -- 1.12713 1.13214 1.13397 1.14514 1.14913 Alpha virt. eigenvalues -- 1.15368 1.15816 1.16095 1.17327 1.17936 Alpha virt. eigenvalues -- 1.18704 1.19460 1.20174 1.20447 1.21044 Alpha virt. eigenvalues -- 1.21565 1.23235 1.23573 1.24317 1.25042 Alpha virt. eigenvalues -- 1.25686 1.25972 1.27233 1.28287 1.28528 Alpha virt. eigenvalues -- 1.28881 1.29430 1.30148 1.30552 1.31219 Alpha virt. eigenvalues -- 1.31814 1.33302 1.33691 1.34018 1.34723 Alpha virt. eigenvalues -- 1.35071 1.36773 1.38080 1.38636 1.39187 Alpha virt. eigenvalues -- 1.39842 1.40366 1.40553 1.40943 1.42425 Alpha virt. eigenvalues -- 1.43294 1.44127 1.44396 1.45175 1.46081 Alpha virt. eigenvalues -- 1.46523 1.47415 1.47710 1.48562 1.49464 Alpha virt. eigenvalues -- 1.50132 1.50455 1.51900 1.52093 1.53102 Alpha virt. eigenvalues -- 1.53759 1.54633 1.54795 1.55368 1.56231 Alpha virt. eigenvalues -- 1.56656 1.57096 1.58361 1.58842 1.59065 Alpha virt. eigenvalues -- 1.59151 1.59998 1.60387 1.61002 1.62434 Alpha virt. eigenvalues -- 1.62807 1.63116 1.63829 1.64408 1.64983 Alpha virt. eigenvalues -- 1.65056 1.66025 1.66919 1.67656 1.68203 Alpha virt. eigenvalues -- 1.68621 1.69859 1.70224 1.71030 1.71458 Alpha virt. eigenvalues -- 1.72240 1.72958 1.73497 1.74210 1.74571 Alpha virt. eigenvalues -- 1.74944 1.76070 1.76124 1.78363 1.78916 Alpha virt. eigenvalues -- 1.79453 1.79805 1.80450 1.80790 1.81369 Alpha virt. eigenvalues -- 1.82355 1.83721 1.84176 1.84881 1.85168 Alpha virt. eigenvalues -- 1.86005 1.86773 1.87627 1.88907 1.89695 Alpha virt. eigenvalues -- 1.89886 1.91294 1.92336 1.92679 1.93927 Alpha virt. eigenvalues -- 1.95036 1.96748 1.96923 1.97574 1.98796 Alpha virt. eigenvalues -- 1.99139 2.01096 2.01323 2.02083 2.02722 Alpha virt. eigenvalues -- 2.03584 2.04552 2.05660 2.07252 2.07799 Alpha virt. eigenvalues -- 2.08568 2.10011 2.11046 2.11194 2.12533 Alpha virt. eigenvalues -- 2.12623 2.13330 2.14270 2.14756 2.15754 Alpha virt. eigenvalues -- 2.16894 2.17738 2.18485 2.19766 2.20063 Alpha virt. eigenvalues -- 2.20737 2.21959 2.22499 2.24764 2.25267 Alpha virt. eigenvalues -- 2.26559 2.27124 2.28690 2.29659 2.30075 Alpha virt. eigenvalues -- 2.30745 2.31455 2.31952 2.34058 2.35239 Alpha virt. eigenvalues -- 2.36572 2.36720 2.38055 2.39234 2.40633 Alpha virt. eigenvalues -- 2.41671 2.42275 2.43326 2.45186 2.46373 Alpha virt. eigenvalues -- 2.47183 2.47877 2.50651 2.51473 2.52156 Alpha virt. eigenvalues -- 2.52874 2.53820 2.55916 2.57655 2.58347 Alpha virt. eigenvalues -- 2.59161 2.60202 2.63579 2.64233 2.66431 Alpha virt. eigenvalues -- 2.69805 2.70388 2.71756 2.73086 2.74362 Alpha virt. eigenvalues -- 2.74783 2.77978 2.78103 2.80006 2.81480 Alpha virt. eigenvalues -- 2.83769 2.86736 2.87183 2.88836 2.90157 Alpha virt. eigenvalues -- 2.91315 2.93652 2.95135 2.97903 2.98557 Alpha virt. eigenvalues -- 2.99099 3.01715 3.02566 3.03032 3.05795 Alpha virt. eigenvalues -- 3.08190 3.09977 3.14362 3.15241 3.16585 Alpha virt. eigenvalues -- 3.19151 3.21890 3.24498 3.24895 3.25394 Alpha virt. eigenvalues -- 3.27295 3.29359 3.29496 3.31218 3.32108 Alpha virt. eigenvalues -- 3.33370 3.34393 3.35332 3.38060 3.38206 Alpha virt. eigenvalues -- 3.38773 3.40231 3.41701 3.42513 3.44092 Alpha virt. eigenvalues -- 3.44641 3.46653 3.47661 3.48418 3.48720 Alpha virt. eigenvalues -- 3.49873 3.50357 3.51856 3.53021 3.54462 Alpha virt. eigenvalues -- 3.55246 3.55339 3.57067 3.57478 3.57986 Alpha virt. eigenvalues -- 3.59254 3.59885 3.61825 3.62449 3.63156 Alpha virt. eigenvalues -- 3.64555 3.66690 3.67043 3.68291 3.70439 Alpha virt. eigenvalues -- 3.71162 3.71869 3.72103 3.74258 3.74654 Alpha virt. eigenvalues -- 3.75127 3.77111 3.78502 3.78921 3.80142 Alpha virt. eigenvalues -- 3.81151 3.81738 3.82937 3.83452 3.84892 Alpha virt. eigenvalues -- 3.86171 3.88422 3.89258 3.89903 3.90695 Alpha virt. eigenvalues -- 3.93067 3.93922 3.94468 3.95452 3.96723 Alpha virt. eigenvalues -- 3.97410 3.98571 3.99375 4.00440 4.01963 Alpha virt. eigenvalues -- 4.04084 4.04437 4.05647 4.05777 4.06886 Alpha virt. eigenvalues -- 4.08388 4.08634 4.08958 4.10946 4.11421 Alpha virt. eigenvalues -- 4.12417 4.13797 4.14393 4.15754 4.17446 Alpha virt. eigenvalues -- 4.18773 4.19116 4.20473 4.21510 4.23457 Alpha virt. eigenvalues -- 4.24456 4.25641 4.27415 4.28829 4.30005 Alpha virt. eigenvalues -- 4.31612 4.34859 4.35676 4.36352 4.36563 Alpha virt. eigenvalues -- 4.39210 4.40889 4.41599 4.42987 4.43378 Alpha virt. eigenvalues -- 4.43958 4.45785 4.47852 4.48182 4.51088 Alpha virt. eigenvalues -- 4.52144 4.53357 4.53785 4.56501 4.57469 Alpha virt. eigenvalues -- 4.58302 4.60503 4.60722 4.61516 4.61950 Alpha virt. eigenvalues -- 4.63461 4.65268 4.65701 4.66233 4.67327 Alpha virt. eigenvalues -- 4.69754 4.70783 4.71253 4.71961 4.73563 Alpha virt. eigenvalues -- 4.75678 4.77841 4.79812 4.80370 4.81719 Alpha virt. eigenvalues -- 4.83861 4.85507 4.86448 4.87089 4.88679 Alpha virt. eigenvalues -- 4.90790 4.92876 4.93798 4.95418 4.95877 Alpha virt. eigenvalues -- 4.98123 4.99795 5.00364 5.01940 5.04604 Alpha virt. eigenvalues -- 5.04785 5.07192 5.08129 5.09669 5.10775 Alpha virt. eigenvalues -- 5.11962 5.12891 5.15101 5.15733 5.17205 Alpha virt. eigenvalues -- 5.18579 5.18909 5.20439 5.21261 5.23298 Alpha virt. eigenvalues -- 5.24299 5.25245 5.25507 5.27374 5.29850 Alpha virt. eigenvalues -- 5.32132 5.34651 5.34933 5.37918 5.38846 Alpha virt. eigenvalues -- 5.40262 5.43359 5.44103 5.46015 5.47090 Alpha virt. eigenvalues -- 5.48217 5.49400 5.52796 5.53572 5.54859 Alpha virt. eigenvalues -- 5.58623 5.58811 5.60201 5.63386 5.66840 Alpha virt. eigenvalues -- 5.69398 5.69660 5.75745 5.80906 5.81952 Alpha virt. eigenvalues -- 5.85567 5.87919 5.89080 5.90547 5.94008 Alpha virt. eigenvalues -- 5.94346 5.95242 5.96821 5.99296 6.01102 Alpha virt. eigenvalues -- 6.04900 6.06510 6.07333 6.09056 6.15034 Alpha virt. eigenvalues -- 6.16277 6.21923 6.24417 6.28278 6.29810 Alpha virt. eigenvalues -- 6.35337 6.37373 6.46084 6.49137 6.52276 Alpha virt. eigenvalues -- 6.52772 6.55030 6.57365 6.58661 6.62172 Alpha virt. eigenvalues -- 6.63686 6.66125 6.66818 6.69140 6.70258 Alpha virt. eigenvalues -- 6.72782 6.73458 6.74967 6.79072 6.80966 Alpha virt. eigenvalues -- 6.82313 6.84487 6.88800 6.91765 6.92906 Alpha virt. eigenvalues -- 6.94250 6.96720 6.98950 7.01013 7.04303 Alpha virt. eigenvalues -- 7.05727 7.07221 7.09784 7.14258 7.14669 Alpha virt. eigenvalues -- 7.17851 7.20646 7.26459 7.29169 7.31686 Alpha virt. eigenvalues -- 7.39791 7.45928 7.50733 7.53057 7.56860 Alpha virt. eigenvalues -- 7.66719 7.75680 7.91465 7.98289 8.00928 Alpha virt. eigenvalues -- 8.13272 8.37137 8.43567 14.24203 15.02693 Alpha virt. eigenvalues -- 15.57992 15.70614 17.26275 17.52569 17.71920 Alpha virt. eigenvalues -- 18.04660 18.90483 19.47305 Beta occ. eigenvalues -- -19.35942 -19.34331 -19.30420 -19.28315 -10.37130 Beta occ. eigenvalues -- -10.37072 -10.30414 -10.29086 -10.27977 -10.27917 Beta occ. eigenvalues -- -1.25829 -1.20321 -1.06125 -0.96183 -0.88968 Beta occ. eigenvalues -- -0.86189 -0.79846 -0.77757 -0.71495 -0.65467 Beta occ. eigenvalues -- -0.64523 -0.60353 -0.58082 -0.55541 -0.54752 Beta occ. eigenvalues -- -0.53376 -0.52115 -0.50923 -0.49694 -0.48377 Beta occ. eigenvalues -- -0.47584 -0.46199 -0.45822 -0.44488 -0.44276 Beta occ. eigenvalues -- -0.42711 -0.41301 -0.40560 -0.37531 -0.31537 Beta virt. eigenvalues -- -0.04436 0.02333 0.03369 0.03566 0.04374 Beta virt. eigenvalues -- 0.04842 0.05389 0.05705 0.05952 0.06403 Beta virt. eigenvalues -- 0.06990 0.07578 0.07806 0.08470 0.09283 Beta virt. eigenvalues -- 0.09775 0.10394 0.10819 0.11428 0.12295 Beta virt. eigenvalues -- 0.12616 0.13148 0.13241 0.13382 0.13809 Beta virt. eigenvalues -- 0.14153 0.14465 0.14619 0.15344 0.15448 Beta virt. eigenvalues -- 0.15645 0.16506 0.17058 0.17751 0.17774 Beta virt. eigenvalues -- 0.18177 0.18471 0.19618 0.20041 0.20215 Beta virt. eigenvalues -- 0.20763 0.21506 0.22143 0.22547 0.23005 Beta virt. eigenvalues -- 0.23444 0.23733 0.24224 0.24798 0.25027 Beta virt. eigenvalues -- 0.25761 0.26071 0.26418 0.26712 0.27171 Beta virt. eigenvalues -- 0.27999 0.28364 0.28799 0.29095 0.29218 Beta virt. eigenvalues -- 0.30287 0.30573 0.31138 0.32021 0.32397 Beta virt. eigenvalues -- 0.32467 0.32985 0.33998 0.34105 0.34520 Beta virt. eigenvalues -- 0.34761 0.35513 0.35867 0.36295 0.36598 Beta virt. eigenvalues -- 0.37026 0.37339 0.37807 0.38260 0.38471 Beta virt. eigenvalues -- 0.39020 0.39583 0.39680 0.39885 0.40494 Beta virt. eigenvalues -- 0.41261 0.41403 0.41595 0.42108 0.42523 Beta virt. eigenvalues -- 0.42963 0.43100 0.43386 0.43873 0.44519 Beta virt. eigenvalues -- 0.45213 0.45538 0.45931 0.46259 0.46490 Beta virt. eigenvalues -- 0.46916 0.47720 0.48402 0.48990 0.49343 Beta virt. eigenvalues -- 0.49459 0.49771 0.49981 0.50761 0.51140 Beta virt. eigenvalues -- 0.51908 0.52287 0.52821 0.53104 0.53880 Beta virt. eigenvalues -- 0.54037 0.55055 0.55556 0.55674 0.55754 Beta virt. eigenvalues -- 0.56513 0.56913 0.57250 0.57909 0.58435 Beta virt. eigenvalues -- 0.58687 0.59009 0.59558 0.60457 0.61759 Beta virt. eigenvalues -- 0.61911 0.62380 0.63017 0.63721 0.64435 Beta virt. eigenvalues -- 0.64565 0.65876 0.66748 0.67358 0.68034 Beta virt. eigenvalues -- 0.68770 0.69084 0.70006 0.70586 0.71122 Beta virt. eigenvalues -- 0.72228 0.72529 0.73102 0.73767 0.74485 Beta virt. eigenvalues -- 0.75155 0.75856 0.76274 0.76905 0.78070 Beta virt. eigenvalues -- 0.78630 0.78880 0.79317 0.79523 0.80185 Beta virt. eigenvalues -- 0.80840 0.81169 0.81375 0.82048 0.82271 Beta virt. eigenvalues -- 0.82915 0.83608 0.83971 0.85055 0.85680 Beta virt. eigenvalues -- 0.86305 0.86803 0.87793 0.87840 0.88754 Beta virt. eigenvalues -- 0.89082 0.89486 0.89974 0.90421 0.90660 Beta virt. eigenvalues -- 0.90829 0.91741 0.92081 0.93103 0.93695 Beta virt. eigenvalues -- 0.94213 0.94342 0.95069 0.95763 0.96159 Beta virt. eigenvalues -- 0.96604 0.97554 0.98157 0.98920 0.98979 Beta virt. eigenvalues -- 0.99549 0.99765 1.00289 1.01326 1.01608 Beta virt. eigenvalues -- 1.02137 1.02844 1.04204 1.04355 1.05033 Beta virt. eigenvalues -- 1.05182 1.05857 1.06752 1.07653 1.08328 Beta virt. eigenvalues -- 1.09113 1.09966 1.10410 1.10870 1.11625 Beta virt. eigenvalues -- 1.12053 1.12797 1.13418 1.13450 1.14648 Beta virt. eigenvalues -- 1.15037 1.15422 1.15858 1.16123 1.17413 Beta virt. eigenvalues -- 1.17993 1.18806 1.19559 1.20210 1.20489 Beta virt. eigenvalues -- 1.21068 1.21614 1.23322 1.23635 1.24343 Beta virt. eigenvalues -- 1.25078 1.25812 1.26087 1.27287 1.28385 Beta virt. eigenvalues -- 1.28626 1.28974 1.29467 1.30217 1.30685 Beta virt. eigenvalues -- 1.31275 1.31910 1.33446 1.33775 1.34154 Beta virt. eigenvalues -- 1.34775 1.35160 1.36887 1.38236 1.38706 Beta virt. eigenvalues -- 1.39230 1.39914 1.40487 1.40665 1.41029 Beta virt. eigenvalues -- 1.42551 1.43385 1.44192 1.44491 1.45219 Beta virt. eigenvalues -- 1.46156 1.46620 1.47586 1.47788 1.48636 Beta virt. eigenvalues -- 1.49552 1.50205 1.50551 1.52040 1.52146 Beta virt. eigenvalues -- 1.53194 1.53859 1.54717 1.54848 1.55520 Beta virt. eigenvalues -- 1.56359 1.56798 1.57189 1.58419 1.58942 Beta virt. eigenvalues -- 1.59125 1.59237 1.60199 1.60439 1.61071 Beta virt. eigenvalues -- 1.62556 1.62918 1.63182 1.63918 1.64515 Beta virt. eigenvalues -- 1.65175 1.65237 1.66195 1.67070 1.67765 Beta virt. eigenvalues -- 1.68305 1.68681 1.69964 1.70338 1.71113 Beta virt. eigenvalues -- 1.71526 1.72372 1.73087 1.73586 1.74346 Beta virt. eigenvalues -- 1.74696 1.75124 1.76222 1.76354 1.78461 Beta virt. eigenvalues -- 1.79022 1.79551 1.79930 1.80589 1.80868 Beta virt. eigenvalues -- 1.81468 1.82586 1.83920 1.84345 1.85021 Beta virt. eigenvalues -- 1.85255 1.86220 1.86905 1.87741 1.89158 Beta virt. eigenvalues -- 1.89967 1.89982 1.91500 1.92412 1.92838 Beta virt. eigenvalues -- 1.94200 1.95162 1.96879 1.97168 1.97704 Beta virt. eigenvalues -- 1.98869 1.99262 2.01183 2.01385 2.02296 Beta virt. eigenvalues -- 2.02912 2.03768 2.04702 2.05857 2.07362 Beta virt. eigenvalues -- 2.07880 2.08673 2.10072 2.11224 2.11305 Beta virt. eigenvalues -- 2.12663 2.12855 2.13450 2.14407 2.14938 Beta virt. eigenvalues -- 2.15872 2.16976 2.17922 2.18642 2.19958 Beta virt. eigenvalues -- 2.20177 2.20885 2.22061 2.22725 2.24952 Beta virt. eigenvalues -- 2.25427 2.26697 2.27316 2.28932 2.29773 Beta virt. eigenvalues -- 2.30335 2.30978 2.31692 2.32192 2.34274 Beta virt. eigenvalues -- 2.35373 2.36843 2.37012 2.38226 2.39519 Beta virt. eigenvalues -- 2.40780 2.41873 2.42636 2.43716 2.45421 Beta virt. eigenvalues -- 2.46536 2.47322 2.48075 2.50957 2.51632 Beta virt. eigenvalues -- 2.52305 2.53057 2.54073 2.56135 2.57934 Beta virt. eigenvalues -- 2.58595 2.59440 2.60528 2.63880 2.64534 Beta virt. eigenvalues -- 2.66688 2.70035 2.70738 2.72000 2.73379 Beta virt. eigenvalues -- 2.74578 2.75182 2.78185 2.78420 2.80151 Beta virt. eigenvalues -- 2.81710 2.83940 2.87057 2.87375 2.89132 Beta virt. eigenvalues -- 2.90337 2.91532 2.93821 2.95447 2.98150 Beta virt. eigenvalues -- 2.98779 2.99408 3.02005 3.03022 3.03291 Beta virt. eigenvalues -- 3.06412 3.08355 3.10281 3.14712 3.15462 Beta virt. eigenvalues -- 3.16684 3.19484 3.22143 3.24767 3.25073 Beta virt. eigenvalues -- 3.25598 3.27676 3.29595 3.29766 3.31495 Beta virt. eigenvalues -- 3.32320 3.33591 3.34883 3.35562 3.38400 Beta virt. eigenvalues -- 3.38436 3.38956 3.40362 3.41828 3.42747 Beta virt. eigenvalues -- 3.44271 3.44834 3.46735 3.47788 3.48669 Beta virt. eigenvalues -- 3.48856 3.50234 3.50660 3.52285 3.53204 Beta virt. eigenvalues -- 3.54776 3.55341 3.55501 3.57391 3.57783 Beta virt. eigenvalues -- 3.58202 3.59355 3.60114 3.62047 3.62645 Beta virt. eigenvalues -- 3.63430 3.64914 3.66979 3.67231 3.68537 Beta virt. eigenvalues -- 3.70600 3.71486 3.72099 3.72239 3.74426 Beta virt. eigenvalues -- 3.74727 3.75293 3.77196 3.78734 3.79064 Beta virt. eigenvalues -- 3.80387 3.81532 3.81862 3.83130 3.83638 Beta virt. eigenvalues -- 3.85118 3.86399 3.88564 3.89628 3.90145 Beta virt. eigenvalues -- 3.91030 3.93379 3.94178 3.94625 3.95769 Beta virt. eigenvalues -- 3.97158 3.97568 3.98789 3.99597 4.00657 Beta virt. eigenvalues -- 4.02155 4.04264 4.04721 4.05836 4.06004 Beta virt. eigenvalues -- 4.07050 4.08671 4.08825 4.09143 4.11311 Beta virt. eigenvalues -- 4.11647 4.12764 4.14086 4.14637 4.15967 Beta virt. eigenvalues -- 4.17618 4.19041 4.19343 4.20797 4.21695 Beta virt. eigenvalues -- 4.23816 4.24731 4.26009 4.27735 4.29087 Beta virt. eigenvalues -- 4.30337 4.31951 4.35007 4.35936 4.36633 Beta virt. eigenvalues -- 4.36750 4.39486 4.41267 4.41932 4.43321 Beta virt. eigenvalues -- 4.43750 4.44234 4.45956 4.48017 4.48530 Beta virt. eigenvalues -- 4.51366 4.52292 4.53483 4.54047 4.56660 Beta virt. eigenvalues -- 4.57583 4.58463 4.60629 4.60812 4.61631 Beta virt. eigenvalues -- 4.62217 4.63803 4.65364 4.65894 4.66545 Beta virt. eigenvalues -- 4.67512 4.69972 4.70902 4.71450 4.72157 Beta virt. eigenvalues -- 4.73686 4.75979 4.78033 4.80020 4.80387 Beta virt. eigenvalues -- 4.81996 4.84055 4.85671 4.86773 4.87256 Beta virt. eigenvalues -- 4.88910 4.90911 4.92986 4.94051 4.95535 Beta virt. eigenvalues -- 4.96077 4.98294 5.00092 5.00458 5.02072 Beta virt. eigenvalues -- 5.04693 5.04964 5.07365 5.08222 5.09783 Beta virt. eigenvalues -- 5.10891 5.12238 5.13080 5.15207 5.15997 Beta virt. eigenvalues -- 5.17261 5.18677 5.19061 5.20510 5.21376 Beta virt. eigenvalues -- 5.23415 5.24440 5.25356 5.25614 5.27475 Beta virt. eigenvalues -- 5.29972 5.32218 5.34868 5.35116 5.38076 Beta virt. eigenvalues -- 5.38956 5.40380 5.43456 5.44214 5.46204 Beta virt. eigenvalues -- 5.47210 5.48323 5.49594 5.52951 5.53848 Beta virt. eigenvalues -- 5.54942 5.58695 5.59125 5.60518 5.63563 Beta virt. eigenvalues -- 5.67286 5.69582 5.69915 5.76069 5.81131 Beta virt. eigenvalues -- 5.82123 5.85737 5.88078 5.89607 5.90843 Beta virt. eigenvalues -- 5.94154 5.94551 5.95459 5.96994 5.99391 Beta virt. eigenvalues -- 6.01236 6.05078 6.06627 6.07499 6.09203 Beta virt. eigenvalues -- 6.15438 6.16630 6.22514 6.24809 6.28672 Beta virt. eigenvalues -- 6.30656 6.35806 6.37619 6.46172 6.49227 Beta virt. eigenvalues -- 6.52655 6.53299 6.55670 6.57490 6.58948 Beta virt. eigenvalues -- 6.62557 6.64688 6.66755 6.67672 6.69881 Beta virt. eigenvalues -- 6.70674 6.73061 6.74313 6.76061 6.79388 Beta virt. eigenvalues -- 6.81407 6.82582 6.85446 6.89303 6.92265 Beta virt. eigenvalues -- 6.93583 6.94608 6.97028 6.99640 7.01732 Beta virt. eigenvalues -- 7.05325 7.06839 7.07954 7.11461 7.14734 Beta virt. eigenvalues -- 7.15817 7.18265 7.22015 7.27223 7.30260 Beta virt. eigenvalues -- 7.33379 7.40376 7.46590 7.51488 7.53856 Beta virt. eigenvalues -- 7.58157 7.67620 7.76773 7.92234 8.00145 Beta virt. eigenvalues -- 8.01373 8.13448 8.37368 8.44019 14.25565 Beta virt. eigenvalues -- 15.03058 15.58282 15.70698 17.26348 17.52677 Beta virt. eigenvalues -- 17.72067 18.04858 18.90894 19.47529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.195403 0.419653 0.407087 0.508447 -0.823379 0.016333 2 H 0.419653 0.383910 -0.024535 0.016371 -0.007817 -0.008037 3 H 0.407087 -0.024535 0.406073 -0.006719 -0.033841 -0.072331 4 H 0.508447 0.016371 -0.006719 0.394088 -0.093864 -0.000173 5 C -0.823379 -0.007817 -0.033841 -0.093864 7.222255 -0.628023 6 C 0.016333 -0.008037 -0.072331 -0.000173 -0.628023 7.180730 7 H -0.089869 -0.013528 -0.010712 -0.004767 -0.182627 0.152662 8 C -0.005016 0.010931 -0.003682 0.001768 -0.097517 -0.074805 9 H 0.002963 0.001711 0.001160 -0.000845 0.008264 -0.168995 10 H 0.013016 0.000535 -0.000409 0.000456 -0.068542 -0.006756 11 C -0.001055 0.000232 -0.000794 0.000207 -0.041126 -0.003804 12 H 0.000751 -0.000021 0.000292 -0.000047 0.007115 -0.038496 13 H -0.000748 -0.000043 -0.000028 -0.000011 0.003878 0.007108 14 H 0.000385 0.000244 -0.000059 -0.000051 0.003868 -0.004934 15 C -0.145297 -0.025282 0.019620 -0.038092 -0.558523 -0.252868 16 H 0.016906 0.001986 0.003653 -0.002190 -0.049415 -0.092439 17 H -0.040759 -0.007144 -0.003341 -0.001291 0.003320 0.020122 18 H -0.041724 -0.006248 0.000647 -0.010010 -0.160266 0.009000 19 O 0.143765 -0.004200 0.006581 0.002867 -0.675531 0.130812 20 O -0.059410 -0.004759 -0.009861 -0.002530 0.060075 -0.269276 21 O 0.006535 0.005277 0.017823 0.007346 0.056334 -0.589817 22 O -0.007407 -0.003739 -0.005476 0.000348 -0.007452 -0.082208 23 H 0.003623 0.000246 -0.001324 0.000373 -0.003878 -0.011041 7 8 9 10 11 12 1 C -0.089869 -0.005016 0.002963 0.013016 -0.001055 0.000751 2 H -0.013528 0.010931 0.001711 0.000535 0.000232 -0.000021 3 H -0.010712 -0.003682 0.001160 -0.000409 -0.000794 0.000292 4 H -0.004767 0.001768 -0.000845 0.000456 0.000207 -0.000047 5 C -0.182627 -0.097517 0.008264 -0.068542 -0.041126 0.007115 6 C 0.152662 -0.074805 -0.168995 -0.006756 -0.003804 -0.038496 7 H 0.747224 -0.112298 -0.066996 0.005576 0.000494 -0.020830 8 C -0.112298 5.780310 0.399305 0.470826 -0.101098 0.018004 9 H -0.066996 0.399305 0.539162 -0.042634 -0.040594 0.007675 10 H 0.005576 0.470826 -0.042634 0.515302 -0.085734 -0.006790 11 C 0.000494 -0.101098 -0.040594 -0.085734 6.060826 0.381879 12 H -0.020830 0.018004 0.007675 -0.006790 0.381879 0.352049 13 H 0.007024 -0.046728 -0.009901 -0.010068 0.447749 -0.012782 14 H -0.029696 0.006852 0.006229 -0.008630 0.384844 0.010718 15 C 0.037124 0.026761 -0.020177 0.004073 0.006245 -0.001119 16 H -0.001449 0.008941 -0.004956 -0.000646 0.002550 -0.000411 17 H 0.004365 0.000736 -0.002542 -0.003382 -0.000413 -0.000235 18 H 0.006543 0.007173 -0.002372 0.000696 0.000300 -0.000023 19 O -0.004467 0.056078 0.017044 0.006196 0.011644 0.001229 20 O 0.034928 0.050412 0.017954 -0.001461 -0.001609 -0.000688 21 O 0.038718 0.037924 0.017824 -0.003288 0.028106 -0.004814 22 O 0.019931 -0.065961 0.005279 -0.021249 -0.000539 -0.000981 23 H 0.003089 0.007332 -0.001808 0.002447 -0.001615 -0.000952 13 14 15 16 17 18 1 C -0.000748 0.000385 -0.145297 0.016906 -0.040759 -0.041724 2 H -0.000043 0.000244 -0.025282 0.001986 -0.007144 -0.006248 3 H -0.000028 -0.000059 0.019620 0.003653 -0.003341 0.000647 4 H -0.000011 -0.000051 -0.038092 -0.002190 -0.001291 -0.010010 5 C 0.003878 0.003868 -0.558523 -0.049415 0.003320 -0.160266 6 C 0.007108 -0.004934 -0.252868 -0.092439 0.020122 0.009000 7 H 0.007024 -0.029696 0.037124 -0.001449 0.004365 0.006543 8 C -0.046728 0.006852 0.026761 0.008941 0.000736 0.007173 9 H -0.009901 0.006229 -0.020177 -0.004956 -0.002542 -0.002372 10 H -0.010068 -0.008630 0.004073 -0.000646 -0.003382 0.000696 11 C 0.447749 0.384844 0.006245 0.002550 -0.000413 0.000300 12 H -0.012782 0.010718 -0.001119 -0.000411 -0.000235 -0.000023 13 H 0.373712 0.002246 0.002352 0.001232 0.000007 0.000073 14 H 0.002246 0.366287 0.003231 0.000505 0.000102 0.000015 15 C 0.002352 0.003231 6.906487 0.434526 0.375044 0.520545 16 H 0.001232 0.000505 0.434526 0.475575 -0.053314 -0.009139 17 H 0.000007 0.000102 0.375044 -0.053314 0.404744 0.010303 18 H 0.000073 0.000015 0.520545 -0.009139 0.010303 0.444801 19 O -0.000419 0.001758 0.006842 0.019787 -0.006753 0.005091 20 O 0.002540 0.013561 0.006215 -0.000507 -0.000184 0.001941 21 O 0.000720 -0.001935 0.007858 -0.005589 0.005352 0.001069 22 O -0.001158 -0.000544 0.000311 -0.002281 -0.001268 0.000001 23 H 0.000044 -0.000774 -0.000974 0.000001 -0.000268 -0.000101 19 20 21 22 23 1 C 0.143765 -0.059410 0.006535 -0.007407 0.003623 2 H -0.004200 -0.004759 0.005277 -0.003739 0.000246 3 H 0.006581 -0.009861 0.017823 -0.005476 -0.001324 4 H 0.002867 -0.002530 0.007346 0.000348 0.000373 5 C -0.675531 0.060075 0.056334 -0.007452 -0.003878 6 C 0.130812 -0.269276 -0.589817 -0.082208 -0.011041 7 H -0.004467 0.034928 0.038718 0.019931 0.003089 8 C 0.056078 0.050412 0.037924 -0.065961 0.007332 9 H 0.017044 0.017954 0.017824 0.005279 -0.001808 10 H 0.006196 -0.001461 -0.003288 -0.021249 0.002447 11 C 0.011644 -0.001609 0.028106 -0.000539 -0.001615 12 H 0.001229 -0.000688 -0.004814 -0.000981 -0.000952 13 H -0.000419 0.002540 0.000720 -0.001158 0.000044 14 H 0.001758 0.013561 -0.001935 -0.000544 -0.000774 15 C 0.006842 0.006215 0.007858 0.000311 -0.000974 16 H 0.019787 -0.000507 -0.005589 -0.002281 0.000001 17 H -0.006753 -0.000184 0.005352 -0.001268 -0.000268 18 H 0.005091 0.001941 0.001069 0.000001 -0.000101 19 O 9.102558 -0.161887 0.031268 -0.000463 -0.000229 20 O -0.161887 8.850422 0.022694 0.005373 0.000158 21 O 0.031268 0.022694 9.098311 -0.184870 0.089895 22 O -0.000463 0.005373 -0.184870 8.492087 0.072904 23 H -0.000229 0.000158 0.089895 0.072904 0.724320 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.014386 0.000708 -0.003121 -0.000102 0.010864 0.016053 2 H 0.000708 0.000776 -0.002076 0.000280 -0.003182 0.012524 3 H -0.003121 -0.002076 0.003943 0.000819 0.005499 -0.014363 4 H -0.000102 0.000280 0.000819 0.001368 -0.002859 -0.004721 5 C 0.010864 -0.003182 0.005499 -0.002859 0.051158 -0.170161 6 C 0.016053 0.012524 -0.014363 -0.004721 -0.170161 1.246535 7 H -0.004985 -0.000486 -0.000576 -0.000052 -0.004096 0.018895 8 C 0.000655 -0.000769 0.001451 0.000514 0.015828 -0.064987 9 H -0.001097 -0.000214 0.000081 0.000082 0.005612 -0.048475 10 H 0.000071 0.000011 0.000047 -0.000021 -0.001940 0.012875 11 C -0.000022 -0.000102 0.000127 0.000015 0.001792 0.013841 12 H -0.000293 -0.000023 -0.000001 -0.000013 0.001449 -0.006278 13 H 0.000017 -0.000031 0.000021 0.000013 -0.000050 -0.000220 14 H -0.000231 0.000015 -0.000105 -0.000004 0.001906 -0.007746 15 C -0.006269 -0.003664 0.001974 0.001901 -0.007548 -0.037720 16 H -0.000407 -0.000269 0.000045 0.000268 -0.000173 -0.005843 17 H 0.002751 0.001111 -0.000293 -0.000515 0.002799 0.007891 18 H -0.000690 -0.000096 -0.000024 0.000229 0.001396 -0.001760 19 O -0.006171 -0.000306 0.001039 -0.000082 0.010090 0.012546 20 O 0.006391 -0.000723 0.001587 0.001154 0.031715 -0.198989 21 O -0.001330 -0.003715 0.004080 0.000803 0.031576 -0.179008 22 O -0.001153 -0.000689 0.000474 0.000011 0.007648 -0.026452 23 H 0.000212 0.000189 -0.000006 -0.000015 -0.001201 0.007673 7 8 9 10 11 12 1 C -0.004985 0.000655 -0.001097 0.000071 -0.000022 -0.000293 2 H -0.000486 -0.000769 -0.000214 0.000011 -0.000102 -0.000023 3 H -0.000576 0.001451 0.000081 0.000047 0.000127 -0.000001 4 H -0.000052 0.000514 0.000082 -0.000021 0.000015 -0.000013 5 C -0.004096 0.015828 0.005612 -0.001940 0.001792 0.001449 6 C 0.018895 -0.064987 -0.048475 0.012875 0.013841 -0.006278 7 H -0.064485 0.001920 0.004538 -0.001106 0.000269 0.000991 8 C 0.001920 0.004066 -0.003750 0.006391 -0.005582 0.001479 9 H 0.004538 -0.003750 0.019914 -0.004614 -0.002504 0.001940 10 H -0.001106 0.006391 -0.004614 0.010465 -0.000950 -0.001545 11 C 0.000269 -0.005582 -0.002504 -0.000950 0.016432 -0.002443 12 H 0.000991 0.001479 0.001940 -0.001545 -0.002443 -0.001244 13 H -0.000442 -0.000742 -0.001880 0.000388 0.002770 0.000747 14 H 0.000266 0.003621 0.001231 -0.000317 -0.001148 0.000235 15 C 0.000213 0.000856 0.004312 -0.002254 -0.000004 0.000292 16 H -0.000823 0.002228 -0.000158 -0.000371 -0.000013 0.000024 17 H -0.000115 -0.000542 -0.000602 0.000704 -0.000175 -0.000012 18 H -0.000236 -0.000252 0.000223 -0.000110 -0.000027 0.000021 19 O 0.004919 -0.003673 -0.003133 0.000217 -0.000125 -0.000167 20 O -0.056839 0.018549 0.010026 -0.000284 -0.002256 0.000930 21 O 0.003448 0.011561 0.004444 -0.003083 -0.000566 0.000922 22 O 0.002103 -0.004171 0.002085 -0.001327 -0.000397 0.000603 23 H -0.000561 -0.000110 -0.000092 0.000032 -0.000068 -0.000150 13 14 15 16 17 18 1 C 0.000017 -0.000231 -0.006269 -0.000407 0.002751 -0.000690 2 H -0.000031 0.000015 -0.003664 -0.000269 0.001111 -0.000096 3 H 0.000021 -0.000105 0.001974 0.000045 -0.000293 -0.000024 4 H 0.000013 -0.000004 0.001901 0.000268 -0.000515 0.000229 5 C -0.000050 0.001906 -0.007548 -0.000173 0.002799 0.001396 6 C -0.000220 -0.007746 -0.037720 -0.005843 0.007891 -0.001760 7 H -0.000442 0.000266 0.000213 -0.000823 -0.000115 -0.000236 8 C -0.000742 0.003621 0.000856 0.002228 -0.000542 -0.000252 9 H -0.001880 0.001231 0.004312 -0.000158 -0.000602 0.000223 10 H 0.000388 -0.000317 -0.002254 -0.000371 0.000704 -0.000110 11 C 0.002770 -0.001148 -0.000004 -0.000013 -0.000175 -0.000027 12 H 0.000747 0.000235 0.000292 0.000024 -0.000012 0.000021 13 H -0.002139 0.000118 0.000214 0.000033 -0.000067 0.000003 14 H 0.000118 -0.000868 -0.000460 -0.000049 0.000032 -0.000022 15 C 0.000214 -0.000460 0.053779 0.002025 -0.014450 0.005689 16 H 0.000033 -0.000049 0.002025 0.000947 -0.000246 -0.000142 17 H -0.000067 0.000032 -0.014450 -0.000246 0.003657 -0.001018 18 H 0.000003 -0.000022 0.005689 -0.000142 -0.001018 -0.000946 19 O 0.000040 -0.000682 -0.002197 0.000091 -0.000011 0.000369 20 O 0.000081 0.002192 0.013042 0.001643 -0.001422 0.000062 21 O 0.000098 0.000890 0.003598 0.000719 -0.001251 0.000048 22 O 0.000154 0.000008 0.002837 0.000171 -0.000537 0.000127 23 H -0.000041 0.000016 -0.000341 -0.000046 0.000058 -0.000016 19 20 21 22 23 1 C -0.006171 0.006391 -0.001330 -0.001153 0.000212 2 H -0.000306 -0.000723 -0.003715 -0.000689 0.000189 3 H 0.001039 0.001587 0.004080 0.000474 -0.000006 4 H -0.000082 0.001154 0.000803 0.000011 -0.000015 5 C 0.010090 0.031715 0.031576 0.007648 -0.001201 6 C 0.012546 -0.198989 -0.179008 -0.026452 0.007673 7 H 0.004919 -0.056839 0.003448 0.002103 -0.000561 8 C -0.003673 0.018549 0.011561 -0.004171 -0.000110 9 H -0.003133 0.010026 0.004444 0.002085 -0.000092 10 H 0.000217 -0.000284 -0.003083 -0.001327 0.000032 11 C -0.000125 -0.002256 -0.000566 -0.000397 -0.000068 12 H -0.000167 0.000930 0.000922 0.000603 -0.000150 13 H 0.000040 0.000081 0.000098 0.000154 -0.000041 14 H -0.000682 0.002192 0.000890 0.000008 0.000016 15 C -0.002197 0.013042 0.003598 0.002837 -0.000341 16 H 0.000091 0.001643 0.000719 0.000171 -0.000046 17 H -0.000011 -0.001422 -0.001251 -0.000537 0.000058 18 H 0.000369 0.000062 0.000048 0.000127 -0.000016 19 O 0.012945 -0.021217 -0.002160 -0.000454 0.000059 20 O -0.021217 0.576511 0.024058 0.002904 -0.000510 21 O -0.002160 0.024058 0.214397 -0.003450 -0.001409 22 O -0.000454 0.002904 -0.003450 0.021578 -0.003534 23 H 0.000059 -0.000510 -0.001409 -0.003534 0.000523 Mulliken charges and spin densities: 1 2 1 C -1.520202 -0.002536 2 H 0.264259 -0.000729 3 H 0.310174 0.000623 4 H 0.228318 -0.000926 5 C 2.066691 -0.011879 6 C 0.787235 0.582110 7 H 0.479563 -0.097240 8 C -0.376246 -0.015459 9 H 0.337248 -0.012032 10 H 0.240466 0.013281 11 C -1.046695 0.018865 12 H 0.308476 -0.002534 13 H 0.233203 -0.000916 14 H 0.245777 -0.001102 15 C -1.314901 0.015826 16 H 0.256674 -0.000344 17 H 0.296798 -0.002254 18 H 0.221686 0.002828 19 O -0.689570 0.001938 20 O -0.554102 0.408607 21 O -0.682741 0.104672 22 O -0.210641 -0.001461 23 H 0.118530 0.000662 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.717452 -0.003569 5 C 2.066691 -0.011879 6 C 0.787235 0.582110 8 C 0.201468 -0.014210 11 C -0.259238 0.014313 15 C -0.539743 0.016056 19 O -0.689570 0.001938 20 O -0.074539 0.311368 21 O -0.682741 0.104672 22 O -0.092110 -0.000799 APT charges: 1 1 C -2.521878 2 H 0.611179 3 H 0.495944 4 H 0.875687 5 C 1.564492 6 C 0.094928 7 H 0.601812 8 C -0.544848 9 H 0.521771 10 H 0.694054 11 C -2.466860 12 H 0.626779 13 H 0.943913 14 H 0.449285 15 C -2.488238 16 H 0.500566 17 H 0.547962 18 H 0.822777 19 O -0.406761 20 O -0.537102 21 O -0.436334 22 O -0.735684 23 H 0.786554 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.539069 5 C 1.564492 6 C 0.094928 8 C 0.670978 11 C -0.446882 15 C -0.616933 19 O -0.406761 20 O 0.064710 21 O -0.436334 22 O 0.050869 Electronic spatial extent (au): = 1543.7170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7412 Y= 3.1809 Z= 1.7833 Tot= 4.0411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8806 YY= -59.9207 ZZ= -62.1096 XY= -1.0835 XZ= -4.2008 YZ= -5.4185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7564 YY= 0.7162 ZZ= -1.4726 XY= -1.0835 XZ= -4.2008 YZ= -5.4185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6654 YYY= 28.1683 ZZZ= -2.2815 XYY= 21.4671 XXY= 15.3606 XXZ= -2.0429 XZZ= 4.9859 YZZ= 6.5788 YYZ= -4.0575 XYZ= -3.5477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.2802 YYYY= -495.4887 ZZZZ= -379.8984 XXXY= 45.7290 XXXZ= -13.6709 YYYX= 67.3341 YYYZ= -23.1823 ZZZX= -3.8837 ZZZY= -6.3014 XXYY= -238.8125 XXZZ= -234.9072 YYZZ= -150.5305 XXYZ= -18.9226 YYXZ= -18.7713 ZZXY= 9.2847 N-N= 6.147146895357D+02 E-N=-2.487133559973D+03 KE= 5.336437305614D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.697 11.005 109.865 0.917 6.186 105.257 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00168 -1.88683 -0.67327 -0.62938 2 H(1) 0.00000 -0.00875 -0.00312 -0.00292 3 H(1) -0.00009 -0.40451 -0.14434 -0.13493 4 H(1) -0.00004 -0.16947 -0.06047 -0.05653 5 C(13) -0.01573 -17.68581 -6.31074 -5.89935 6 C(13) 0.05498 61.80968 22.05523 20.61749 7 H(1) -0.01292 -57.76060 -20.61042 -19.26686 8 C(13) 0.00563 6.32700 2.25763 2.11046 9 H(1) 0.00026 1.13989 0.40674 0.38023 10 H(1) 0.00968 43.26354 15.43751 14.43116 11 C(13) 0.01433 16.10981 5.74838 5.37365 12 H(1) -0.00021 -0.94663 -0.33778 -0.31576 13 H(1) -0.00024 -1.05384 -0.37604 -0.35152 14 H(1) -0.00022 -0.97366 -0.34743 -0.32478 15 C(13) 0.00469 5.26692 1.87937 1.75685 16 H(1) -0.00018 -0.81618 -0.29123 -0.27225 17 H(1) 0.00011 0.46989 0.16767 0.15674 18 H(1) 0.00158 7.04034 2.51217 2.34840 19 O(17) 0.03822 -23.16760 -8.26678 -7.72788 20 O(17) 0.04162 -25.22699 -9.00162 -8.41482 21 O(17) 0.02062 -12.49820 -4.45967 -4.16895 22 O(17) 0.01093 -6.62417 -2.36367 -2.20959 23 H(1) 0.00000 -0.01458 -0.00520 -0.00486 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004555 0.000580 -0.005135 2 Atom 0.001952 0.001859 -0.003810 3 Atom 0.001041 0.003122 -0.004163 4 Atom 0.003108 -0.000491 -0.002617 5 Atom 0.020891 -0.003015 -0.017876 6 Atom -0.304383 -0.207462 0.511846 7 Atom -0.014315 -0.000880 0.015195 8 Atom -0.005187 -0.015230 0.020416 9 Atom -0.006249 0.003420 0.002829 10 Atom -0.002055 -0.001304 0.003359 11 Atom 0.010901 -0.002559 -0.008341 12 Atom 0.007059 -0.003300 -0.003759 13 Atom 0.001705 -0.000047 -0.001658 14 Atom 0.002483 0.001630 -0.004113 15 Atom -0.002163 -0.009235 0.011398 16 Atom -0.001343 -0.003094 0.004437 17 Atom -0.000952 -0.002202 0.003155 18 Atom 0.002247 -0.002858 0.000611 19 Atom 0.137639 -0.034744 -0.102895 20 Atom 1.065865 -0.456965 -0.608900 21 Atom -0.330562 -0.255988 0.586550 22 Atom -0.032718 -0.018023 0.050741 23 Atom 0.001604 0.002342 -0.003946 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004916 0.000759 0.001394 2 Atom -0.004805 -0.000108 0.000586 3 Atom -0.005120 0.004454 -0.002023 4 Atom -0.003233 -0.000278 0.000824 5 Atom 0.031451 -0.002940 0.004782 6 Atom -0.036080 -0.099620 0.312657 7 Atom 0.085243 0.073649 0.099775 8 Atom -0.013796 0.023519 -0.017033 9 Atom -0.000484 0.004054 -0.008397 10 Atom -0.000518 0.008074 -0.000628 11 Atom -0.013823 -0.003868 0.002471 12 Atom -0.001755 -0.000458 -0.000194 13 Atom -0.003540 0.001977 -0.001292 14 Atom -0.006296 0.000099 0.001821 15 Atom 0.000855 -0.012341 -0.000895 16 Atom 0.001035 -0.003523 -0.002280 17 Atom -0.001169 -0.003866 0.003520 18 Atom -0.000129 -0.002672 0.000635 19 Atom -0.061109 0.093613 -0.014025 20 Atom 0.961376 0.749882 0.373952 21 Atom 0.036049 0.092662 0.339035 22 Atom -0.020349 -0.074804 0.016007 23 Atom 0.006262 -0.003387 -0.002053 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.2403 -0.3738 0.8959 1 C(13) Bbb -0.0020 -0.262 -0.093 -0.087 0.5065 0.7390 0.4442 Bcc 0.0079 1.056 0.377 0.352 0.8281 -0.5605 -0.0118 Baa -0.0039 -2.104 -0.751 -0.702 -0.1871 -0.2509 0.9498 2 H(1) Bbb -0.0028 -1.488 -0.531 -0.496 0.6803 0.6643 0.3095 Bcc 0.0067 3.592 1.282 1.198 0.7086 -0.7041 -0.0464 Baa -0.0068 -3.633 -1.296 -1.212 -0.5444 -0.1113 0.8314 3 H(1) Bbb -0.0020 -1.080 -0.385 -0.360 0.5392 0.7129 0.4485 Bcc 0.0088 4.712 1.682 1.572 -0.6426 0.6924 -0.3280 Baa -0.0031 -1.663 -0.593 -0.555 -0.2577 -0.5636 0.7849 4 H(1) Bbb -0.0019 -1.040 -0.371 -0.347 0.4490 0.6494 0.6137 Bcc 0.0051 2.703 0.964 0.901 0.8556 -0.5106 -0.0857 Baa -0.0279 -3.738 -1.334 -1.247 -0.4933 0.7189 -0.4897 5 C(13) Bbb -0.0147 -1.976 -0.705 -0.659 -0.2818 0.4006 0.8719 Bcc 0.0426 5.715 2.039 1.906 0.8229 0.5681 0.0049 Baa -0.3245 -43.546 -15.538 -14.525 -0.1299 0.9236 -0.3607 6 C(13) Bbb -0.3161 -42.420 -15.137 -14.150 0.9853 0.1611 0.0577 Bcc 0.6406 85.966 30.675 28.675 -0.1114 0.3479 0.9309 Baa -0.0995 -53.092 -18.944 -17.709 -0.4455 0.7972 -0.4074 7 H(1) Bbb -0.0745 -39.748 -14.183 -13.259 0.7344 0.0651 -0.6755 Bcc 0.1740 92.840 33.127 30.968 0.5120 0.6002 0.6145 Baa -0.0249 -3.342 -1.192 -1.115 0.5506 0.8343 0.0278 8 C(13) Bbb -0.0177 -2.369 -0.845 -0.790 0.6733 -0.4241 -0.6057 Bcc 0.0426 5.711 2.038 1.905 0.4935 -0.3522 0.7952 Baa -0.0087 -4.639 -1.655 -1.547 0.7918 -0.3263 -0.5164 9 H(1) Bbb -0.0034 -1.809 -0.646 -0.604 0.5856 0.6457 0.4900 Bcc 0.0121 6.448 2.301 2.151 0.1736 -0.6903 0.7024 Baa -0.0079 -4.196 -1.497 -1.400 0.8120 0.0083 -0.5836 10 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 0.0382 0.9970 0.0672 Bcc 0.0092 4.925 1.757 1.643 0.5825 -0.0769 0.8092 Baa -0.0112 -1.504 -0.537 -0.502 0.5276 0.8493 -0.0202 11 C(13) Bbb -0.0091 -1.218 -0.435 -0.406 0.1450 -0.0666 0.9872 Bcc 0.0203 2.722 0.971 0.908 0.8370 -0.5237 -0.1583 Baa -0.0040 -2.115 -0.755 -0.705 0.1240 0.5661 0.8150 12 H(1) Bbb -0.0034 -1.815 -0.647 -0.605 0.1103 0.8083 -0.5783 Bcc 0.0074 3.929 1.402 1.311 0.9861 -0.1616 -0.0378 Baa -0.0029 -1.547 -0.552 -0.516 0.6607 0.6494 -0.3764 13 H(1) Bbb -0.0024 -1.267 -0.452 -0.423 0.0084 0.4950 0.8688 Bcc 0.0053 2.814 1.004 0.939 0.7506 -0.5772 0.3216 Baa -0.0056 -3.004 -1.072 -1.002 -0.4429 -0.5597 0.7004 14 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 0.5338 0.4630 0.7076 Bcc 0.0085 4.523 1.614 1.509 0.7203 -0.6873 -0.0937 Baa -0.0097 -1.298 -0.463 -0.433 0.7068 -0.5909 0.3890 15 C(13) Bbb -0.0091 -1.219 -0.435 -0.406 0.4912 0.8056 0.3312 Bcc 0.0188 2.516 0.898 0.839 -0.5090 -0.0430 0.8597 Baa -0.0037 -1.992 -0.711 -0.664 -0.0571 0.9677 0.2455 16 H(1) Bbb -0.0030 -1.605 -0.573 -0.535 0.9087 -0.0515 0.4143 Bcc 0.0067 3.597 1.283 1.200 -0.4136 -0.2467 0.8764 Baa -0.0042 -2.261 -0.807 -0.754 -0.3911 0.7346 -0.5544 17 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.8012 0.5682 0.1878 Bcc 0.0069 3.695 1.318 1.232 -0.4530 0.3708 0.8108 Baa -0.0030 -1.603 -0.572 -0.535 -0.1001 0.9647 -0.2435 18 H(1) Bbb -0.0013 -0.668 -0.238 -0.223 0.5929 0.2543 0.7640 Bcc 0.0043 2.271 0.810 0.758 0.7990 -0.0679 -0.5975 Baa -0.1355 9.807 3.499 3.271 -0.3382 -0.0745 0.9381 19 O(17) Bbb -0.0518 3.746 1.337 1.250 0.2309 0.9598 0.1594 Bcc 0.1873 -13.553 -4.836 -4.521 0.9123 -0.2705 0.3074 Baa -0.9253 66.954 23.891 22.333 -0.3145 0.8960 -0.3135 20 O(17) Bbb -0.8946 64.732 23.098 21.592 -0.4216 0.1641 0.8918 Bcc 1.8199 -131.686 -46.989 -43.926 0.8505 0.4127 0.3261 Baa -0.3758 27.189 9.702 9.069 -0.0884 0.9421 -0.3234 21 O(17) Bbb -0.3397 24.582 8.771 8.200 0.9916 0.0524 -0.1184 Bcc 0.7155 -51.771 -18.473 -17.269 0.0946 0.3312 0.9388 Baa -0.0782 5.659 2.019 1.888 0.8620 0.1639 0.4797 22 O(17) Bbb -0.0214 1.550 0.553 0.517 -0.0408 0.9657 -0.2565 Bcc 0.0996 -7.209 -2.572 -2.405 -0.5053 0.2016 0.8391 Baa -0.0058 -3.070 -1.095 -1.024 0.5654 -0.2369 0.7901 23 H(1) Bbb -0.0036 -1.918 -0.684 -0.640 -0.4748 0.6898 0.5466 Bcc 0.0093 4.988 1.780 1.664 0.6745 0.6841 -0.2775 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446389 -0.000645376 0.000701266 2 1 -0.000473726 -0.003676962 -0.000925248 3 1 -0.000205589 -0.000380463 0.003578846 4 1 0.003940850 0.000163143 0.000021989 5 6 -0.000011573 -0.007448030 -0.003871950 6 6 0.000079595 0.008492121 0.004209080 7 1 -0.008601846 -0.006668205 -0.004092999 8 6 0.000429960 -0.000612785 -0.001179779 9 1 0.001513572 0.002690839 -0.001691804 10 1 -0.001815312 -0.001670073 -0.003495138 11 6 -0.001036724 0.000247778 0.000424983 12 1 -0.002806492 -0.002362347 0.001426455 13 1 -0.002271877 0.002662271 -0.002539767 14 1 0.000583883 0.002503468 0.002950208 15 6 0.000686132 0.000491067 -0.000879097 16 1 -0.001091352 0.002573341 -0.002269201 17 1 -0.000701307 -0.003106047 -0.002137358 18 1 0.003892767 0.000347128 -0.000961952 19 8 0.008982455 0.008447390 -0.009444686 20 8 0.002107842 0.008046415 0.018629745 21 8 0.014015252 -0.007147665 0.000615088 22 8 -0.016822395 0.007857982 -0.004197188 23 1 -0.000840502 -0.010804987 0.005128507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018629745 RMS 0.005219949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017877529 RMS 0.003570357 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08013 -0.00046 0.00137 0.00148 0.00266 Eigenvalues --- 0.00292 0.00523 0.00568 0.01550 0.02767 Eigenvalues --- 0.03208 0.03552 0.03636 0.03757 0.04278 Eigenvalues --- 0.04390 0.04459 0.04500 0.04622 0.04655 Eigenvalues --- 0.05799 0.06487 0.07256 0.07507 0.09688 Eigenvalues --- 0.10670 0.11820 0.11973 0.12080 0.12295 Eigenvalues --- 0.13043 0.14014 0.14518 0.14826 0.15060 Eigenvalues --- 0.16042 0.16234 0.17419 0.18547 0.19385 Eigenvalues --- 0.21188 0.22228 0.24372 0.25453 0.26427 Eigenvalues --- 0.27430 0.27949 0.30093 0.31387 0.31788 Eigenvalues --- 0.32311 0.32855 0.33082 0.33194 0.33237 Eigenvalues --- 0.33365 0.33568 0.33676 0.34119 0.34188 Eigenvalues --- 0.34200 0.47539 0.48962 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.74005 -0.59174 -0.13513 0.10797 -0.08527 D34 D35 D36 D43 R5 1 0.07706 0.07576 0.07542 -0.06407 0.06079 RFO step: Lambda0=7.383331537D-04 Lambda=-5.01924476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03678399 RMS(Int)= 0.04934493 Iteration 2 RMS(Cart)= 0.03017845 RMS(Int)= 0.03108597 Iteration 3 RMS(Cart)= 0.03004807 RMS(Int)= 0.01311411 Iteration 4 RMS(Cart)= 0.02161551 RMS(Int)= 0.00154706 Iteration 5 RMS(Cart)= 0.00145474 RMS(Int)= 0.00005693 Iteration 6 RMS(Cart)= 0.00000326 RMS(Int)= 0.00005690 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06844 -0.00378 0.00000 -0.01164 -0.01164 2.05680 R2 2.06414 -0.00351 0.00000 -0.00974 -0.00974 2.05439 R3 2.06956 -0.00390 0.00000 -0.01113 -0.01113 2.05843 R4 2.89798 -0.00674 0.00000 -0.01831 -0.01831 2.87967 R5 2.97387 -0.00960 0.00000 -0.02492 -0.02477 2.94910 R6 2.88744 -0.00676 0.00000 -0.01992 -0.01992 2.86752 R7 2.72753 -0.01047 0.00000 -0.03291 -0.03288 2.69465 R8 2.53411 -0.00156 0.00000 -0.07753 -0.07746 2.45666 R9 2.87628 -0.00750 0.00000 -0.01618 -0.01618 2.86010 R10 2.60842 -0.01082 0.00000 -0.01273 -0.01273 2.59569 R11 2.39617 -0.01214 0.00000 0.04212 0.04203 2.43820 R12 2.06765 -0.00346 0.00000 -0.01029 -0.01029 2.05736 R13 2.07774 -0.00420 0.00000 -0.01261 -0.01261 2.06513 R14 2.90813 -0.00664 0.00000 -0.02230 -0.02230 2.88583 R15 2.06411 -0.00392 0.00000 -0.01123 -0.01123 2.05288 R16 2.07160 -0.00432 0.00000 -0.01258 -0.01258 2.05903 R17 2.07071 -0.00384 0.00000 -0.01069 -0.01069 2.06002 R18 2.06529 -0.00355 0.00000 -0.01031 -0.01031 2.05498 R19 2.06997 -0.00378 0.00000 -0.01121 -0.01121 2.05876 R20 2.07005 -0.00397 0.00000 -0.01137 -0.01137 2.05868 R21 2.71176 -0.01428 0.00000 -0.07377 -0.07396 2.63780 R22 2.75989 -0.01788 0.00000 -0.07707 -0.07707 2.68282 R23 1.84247 -0.01198 0.00000 -0.02507 -0.02507 1.81740 A1 1.90046 0.00069 0.00000 0.00225 0.00224 1.90270 A2 1.89518 0.00057 0.00000 0.00264 0.00263 1.89781 A3 1.94072 -0.00056 0.00000 -0.00510 -0.00510 1.93562 A4 1.89151 0.00076 0.00000 0.00308 0.00308 1.89459 A5 1.94244 -0.00085 0.00000 -0.00264 -0.00264 1.93980 A6 1.89233 -0.00055 0.00000 0.00008 0.00008 1.89242 A7 1.96057 -0.00005 0.00000 -0.00557 -0.00563 1.95494 A8 1.94277 0.00059 0.00000 -0.00197 -0.00200 1.94077 A9 1.93427 -0.00024 0.00000 0.00599 0.00599 1.94027 A10 2.00415 -0.00091 0.00000 -0.00308 -0.00311 2.00104 A11 1.74674 0.00034 0.00000 -0.00453 -0.00442 1.74233 A12 1.86282 0.00025 0.00000 0.01061 0.01052 1.87334 A13 1.52687 -0.00116 0.00000 0.01045 0.01051 1.53738 A14 2.07241 -0.00066 0.00000 -0.01489 -0.01496 2.05745 A15 1.87864 0.00108 0.00000 0.00856 0.00847 1.88712 A16 1.85703 -0.00011 0.00000 -0.00893 -0.00889 1.84815 A17 2.00273 0.00053 0.00000 0.00839 0.00823 2.01096 A18 2.05996 0.00002 0.00000 -0.00059 -0.00052 2.05944 A19 2.33104 -0.00254 0.00000 -0.02452 -0.02439 2.30665 A20 1.85799 0.00017 0.00000 -0.00141 -0.00143 1.85656 A21 1.89453 0.00009 0.00000 0.00224 0.00227 1.89679 A22 2.02008 -0.00188 0.00000 -0.00990 -0.00990 2.01018 A23 1.87661 -0.00009 0.00000 -0.00145 -0.00146 1.87515 A24 1.88465 0.00062 0.00000 0.00048 0.00044 1.88509 A25 1.92400 0.00115 0.00000 0.01001 0.01002 1.93402 A26 1.95542 -0.00034 0.00000 -0.00312 -0.00313 1.95228 A27 1.91144 -0.00007 0.00000 0.00546 0.00546 1.91690 A28 1.92935 -0.00093 0.00000 -0.00735 -0.00736 1.92200 A29 1.89086 0.00035 0.00000 0.00202 0.00202 1.89288 A30 1.89448 0.00051 0.00000 0.00140 0.00137 1.89585 A31 1.88036 0.00056 0.00000 0.00193 0.00194 1.88231 A32 1.95468 -0.00059 0.00000 -0.00170 -0.00171 1.95298 A33 1.91894 -0.00065 0.00000 -0.00571 -0.00572 1.91322 A34 1.91300 -0.00066 0.00000 0.00049 0.00049 1.91350 A35 1.89983 0.00059 0.00000 0.00118 0.00116 1.90100 A36 1.88847 0.00071 0.00000 0.00322 0.00322 1.89169 A37 1.88746 0.00067 0.00000 0.00283 0.00283 1.89029 A38 1.82837 0.00076 0.00000 0.00416 0.00415 1.83252 A39 1.61979 0.00264 0.00000 0.00727 0.00698 1.62677 A40 1.93653 -0.00332 0.00000 0.01080 0.01080 1.94733 A41 1.71488 -0.00048 0.00000 0.02909 0.02909 1.74397 D1 -1.21097 0.00035 0.00000 -0.00006 -0.00003 -1.21100 D2 1.06419 -0.00044 0.00000 -0.01083 -0.01081 1.05338 D3 3.13453 0.00011 0.00000 0.00510 0.00505 3.13958 D4 0.91112 0.00025 0.00000 -0.00256 -0.00252 0.90860 D5 -3.09691 -0.00054 0.00000 -0.01333 -0.01330 -3.11021 D6 -1.02657 0.00001 0.00000 0.00260 0.00256 -1.02401 D7 2.98993 0.00033 0.00000 -0.00029 -0.00026 2.98967 D8 -1.01810 -0.00046 0.00000 -0.01106 -0.01104 -1.02914 D9 1.05224 0.00009 0.00000 0.00487 0.00482 1.05706 D10 -1.42991 -0.00040 0.00000 0.00649 0.00651 -1.42340 D11 2.97965 0.00046 0.00000 0.01274 0.01275 2.99240 D12 0.58066 -0.00011 0.00000 0.01966 0.01971 0.60037 D13 2.60990 -0.00038 0.00000 0.01715 0.01717 2.62708 D14 0.73628 0.00048 0.00000 0.02340 0.02341 0.75969 D15 -1.66272 -0.00009 0.00000 0.03032 0.03038 -1.63234 D16 0.62273 -0.00051 0.00000 0.00859 0.00868 0.63141 D17 -1.25089 0.00035 0.00000 0.01484 0.01492 -1.23598 D18 2.63330 -0.00022 0.00000 0.02176 0.02188 2.65518 D19 3.05429 0.00023 0.00000 0.00225 0.00226 3.05655 D20 -1.11437 0.00014 0.00000 -0.00134 -0.00132 -1.11569 D21 0.95816 0.00016 0.00000 -0.00103 -0.00101 0.95714 D22 -0.97665 -0.00010 0.00000 -0.01009 -0.01012 -0.98678 D23 1.13788 -0.00019 0.00000 -0.01369 -0.01371 1.12417 D24 -3.07278 -0.00017 0.00000 -0.01337 -0.01340 -3.08618 D25 0.94158 0.00002 0.00000 -0.01067 -0.01066 0.93091 D26 3.05611 -0.00008 0.00000 -0.01426 -0.01425 3.04186 D27 -1.15455 -0.00006 0.00000 -0.01395 -0.01394 -1.16849 D28 1.24814 -0.00045 0.00000 -0.01425 -0.01424 1.23389 D29 -0.82393 -0.00047 0.00000 -0.00792 -0.00789 -0.83182 D30 -2.91693 0.00030 0.00000 -0.00648 -0.00641 -2.92334 D31 -0.34165 0.00031 0.00000 -0.00679 -0.00669 -0.34834 D32 1.73984 -0.00075 0.00000 -0.02016 -0.02014 1.71970 D33 -2.23155 -0.00039 0.00000 -0.02207 -0.02209 -2.25363 D34 0.38206 -0.00090 0.00000 -0.00849 -0.00843 0.37363 D35 -1.63349 -0.00093 0.00000 -0.00718 -0.00710 -1.64059 D36 2.47622 -0.00115 0.00000 -0.01504 -0.01496 2.46126 D37 -1.29816 0.00078 0.00000 -0.01046 -0.01057 -1.30873 D38 2.96948 0.00075 0.00000 -0.00915 -0.00924 2.96024 D39 0.79601 0.00053 0.00000 -0.01701 -0.01710 0.77891 D40 2.70529 0.00012 0.00000 -0.01330 -0.01328 2.69201 D41 0.68974 0.00009 0.00000 -0.01199 -0.01196 0.67778 D42 -1.48373 -0.00013 0.00000 -0.01985 -0.01981 -1.50354 D43 2.98916 0.00013 0.00000 -0.07238 -0.07248 2.91668 D44 -1.62725 -0.00050 0.00000 -0.05298 -0.05290 -1.68015 D45 0.58403 -0.00010 0.00000 -0.05842 -0.05840 0.52564 D46 -0.13057 -0.00021 0.00000 0.00321 0.00318 -0.12739 D47 1.10593 -0.00008 0.00000 -0.00035 -0.00036 1.10558 D48 -3.07870 0.00009 0.00000 0.00385 0.00385 -3.07485 D49 -1.00952 0.00016 0.00000 0.00514 0.00512 -1.00440 D50 -3.09765 -0.00060 0.00000 -0.00815 -0.00814 -3.10579 D51 -0.99910 -0.00044 0.00000 -0.00394 -0.00394 -1.00304 D52 1.07008 -0.00036 0.00000 -0.00265 -0.00267 1.06741 D53 -1.05221 0.00029 0.00000 -0.00406 -0.00404 -1.05625 D54 1.04635 0.00046 0.00000 0.00014 0.00016 1.04650 D55 3.11552 0.00053 0.00000 0.00143 0.00143 3.11696 D56 0.58883 0.00055 0.00000 0.00500 0.00492 0.59375 D57 2.81920 -0.00046 0.00000 -0.74157 -0.74157 2.07763 Item Value Threshold Converged? Maximum Force 0.017878 0.000450 NO RMS Force 0.003570 0.000300 NO Maximum Displacement 0.809757 0.001800 NO RMS Displacement 0.101203 0.001200 NO Predicted change in Energy=-2.679054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949534 1.176326 -0.535461 2 1 0 -1.734953 2.160884 -0.124078 3 1 0 -1.679878 1.165984 -1.588574 4 1 0 -3.018733 0.986680 -0.449607 5 6 0 -1.204684 0.091737 0.233307 6 6 0 0.335297 0.153907 -0.011748 7 1 0 0.140885 -0.494754 -1.121460 8 6 0 1.223197 -0.731560 0.835757 9 1 0 0.589404 -1.534048 1.209396 10 1 0 1.567980 -0.157467 1.699354 11 6 0 2.401820 -1.364721 0.099527 12 1 0 3.096842 -0.616249 -0.270416 13 1 0 2.940196 -2.033799 0.770120 14 1 0 2.043712 -1.954583 -0.744375 15 6 0 -1.612886 0.076351 1.694717 16 1 0 -1.152566 -0.747032 2.235727 17 1 0 -1.322213 1.014786 2.165613 18 1 0 -2.694913 -0.024277 1.771534 19 8 0 -1.483918 -1.201139 -0.299442 20 8 0 -0.835016 -1.230526 -1.534955 21 8 0 0.691620 1.472249 -0.159159 22 8 0 2.099404 1.643105 -0.092396 23 1 0 2.263408 2.010125 -0.966077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088409 0.000000 3 H 1.087138 1.771330 0.000000 4 H 1.089276 1.769975 1.766898 0.000000 5 C 1.523857 2.165705 2.167733 2.134963 0.000000 6 C 2.557356 2.885570 2.751656 3.483496 1.560595 7 H 2.739663 3.400875 2.508271 3.553761 1.997478 8 C 3.947973 4.247136 4.231536 4.753785 2.633509 9 H 4.103274 4.564352 4.502049 4.703723 2.610494 10 H 4.375649 4.428208 4.807346 5.192787 3.146277 11 C 5.078820 5.439925 5.090620 5.934057 3.891791 12 H 5.361855 5.574955 5.266018 6.324693 4.388406 13 H 5.993238 6.344445 6.094845 6.791161 4.688934 14 H 5.078607 5.621401 4.931098 5.862274 3.961737 15 C 2.509376 2.769150 3.460027 2.720887 1.517427 16 H 3.466114 3.789964 4.308476 3.701264 2.171621 17 H 2.777666 2.593565 3.774216 3.117426 2.144677 18 H 2.705414 3.047917 3.706392 2.461780 2.144851 19 O 2.434100 3.375940 2.702505 2.676706 1.425945 20 O 2.834444 3.781814 2.541638 3.295846 2.238701 21 O 2.684189 2.522639 2.785863 3.753246 2.378195 22 O 4.099767 3.869289 4.092575 5.172409 3.664673 23 H 4.316194 4.088837 4.080390 5.405108 4.140821 6 7 8 9 10 6 C 0.000000 7 H 1.300007 0.000000 8 C 1.513500 2.249038 0.000000 9 H 2.098798 2.591176 1.088709 0.000000 10 H 2.131743 3.179206 1.092821 1.758591 0.000000 11 C 2.566930 2.712836 1.527115 2.131979 2.170760 12 H 2.878572 3.078428 2.178867 3.052777 2.535329 13 H 3.490397 3.712530 2.155974 2.443141 2.503412 14 H 2.810899 2.427765 2.160058 2.471656 3.070466 15 C 2.591033 3.366411 3.071465 2.771101 3.189451 16 H 2.841931 3.606573 2.757608 2.169610 2.834898 17 H 2.868685 3.901822 3.361153 3.326437 3.153536 18 H 3.520514 4.078298 4.089928 3.658161 4.265584 19 O 2.286583 1.953121 2.972819 2.585747 3.794538 20 O 2.367793 1.290241 3.178912 3.106857 4.169724 21 O 1.373581 2.257971 2.475723 3.304726 2.622604 22 O 2.310041 3.076558 2.695967 3.750875 2.595157 23 H 2.841461 3.286893 3.441727 4.482871 3.505225 11 12 13 14 15 11 C 0.000000 12 H 1.086335 0.000000 13 H 1.089591 1.765418 0.000000 14 H 1.090115 1.767727 1.761720 0.000000 15 C 4.554029 5.150047 5.102761 4.841959 0.000000 16 H 4.192678 4.935111 4.533704 4.533804 1.087449 17 H 4.878441 5.303071 5.423043 5.349265 1.089447 18 H 5.528932 6.169637 6.065927 5.701793 1.089408 19 O 3.909591 4.618041 4.627102 3.634531 2.371767 20 O 3.628588 4.175631 4.495647 3.071864 3.569844 21 O 3.322665 3.187365 4.267555 3.730122 3.270495 22 O 3.029077 2.476137 3.869171 3.656712 4.407901 23 H 3.541787 2.841900 4.452611 3.976975 5.083794 16 17 18 19 20 16 H 0.000000 17 H 1.771354 0.000000 18 H 1.765414 1.766142 0.000000 19 O 2.596746 3.318579 2.672162 0.000000 20 O 3.814794 4.355799 3.980845 1.395862 0.000000 21 O 3.749894 3.109559 4.175617 3.449587 3.395354 22 O 4.659208 4.147391 5.407391 4.579606 4.353108 23 H 5.433447 4.863626 6.018161 4.979867 4.519476 21 22 23 21 O 0.000000 22 O 1.419685 0.000000 23 H 1.846875 0.961728 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948939 1.144169 -0.582207 2 1 0 -1.721459 2.144807 -0.219424 3 1 0 -1.694716 1.083655 -1.637469 4 1 0 -3.018085 0.966889 -0.472571 5 6 0 -1.200645 0.090118 0.224746 6 6 0 0.336007 0.129158 -0.044763 7 1 0 0.120899 -0.567997 -1.120738 8 6 0 1.229881 -0.723490 0.829686 9 1 0 0.595951 -1.503164 1.248646 10 1 0 1.591233 -0.113224 1.661106 11 6 0 2.393174 -1.398685 0.106539 12 1 0 3.087997 -0.673271 -0.307127 13 1 0 2.936521 -2.040563 0.799341 14 1 0 2.018673 -2.023701 -0.704297 15 6 0 -1.587636 0.144649 1.690982 16 1 0 -1.125307 -0.656685 2.262525 17 1 0 -1.283533 1.101345 2.114240 18 1 0 -2.669113 0.055978 1.787698 19 8 0 -1.496710 -1.223552 -0.244228 20 8 0 -0.866078 -1.314344 -1.486199 21 8 0 0.699432 1.436606 -0.257428 22 8 0 2.109208 1.599477 -0.218575 23 1 0 2.263064 1.924931 -1.110387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711305 1.0643480 0.9036187 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7073305662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6916521294 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012994 -0.001271 -0.001444 Ang= 1.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -537.128771633 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061220 -0.000076710 -0.000149980 2 1 0.000045832 -0.000043237 -0.000056840 3 1 0.000066458 0.000160188 0.000071808 4 1 -0.000046641 -0.000018197 0.000012563 5 6 -0.000305548 0.000447340 0.000072872 6 6 -0.000861900 -0.001342851 0.000709002 7 1 0.000442196 0.000895449 0.000178905 8 6 -0.000205676 -0.000056258 0.000331888 9 1 -0.000015422 -0.000121159 -0.000050985 10 1 0.000070137 -0.000023303 -0.000222011 11 6 -0.000682143 -0.000210793 0.000101769 12 1 0.000389514 0.000017146 0.000140638 13 1 0.000208801 0.000099184 -0.000138172 14 1 0.000025578 -0.000077104 -0.000017501 15 6 0.000062476 0.000072796 0.000089034 16 1 0.000012772 -0.000031125 0.000012458 17 1 0.000057304 -0.000012052 -0.000017384 18 1 -0.000012460 0.000091409 0.000012583 19 8 -0.000033189 -0.000878665 -0.000071327 20 8 -0.000916857 -0.001026228 -0.000844208 21 8 -0.000194281 0.000144395 0.001219529 22 8 0.000103910 0.001363314 -0.000540127 23 1 0.001850358 0.000626462 -0.000844515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850358 RMS 0.000497900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696117 RMS 0.000576236 Search for a saddle point. Step number 2 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08039 -0.00008 0.00137 0.00149 0.00266 Eigenvalues --- 0.00293 0.00526 0.00571 0.01550 0.02767 Eigenvalues --- 0.03210 0.03552 0.03637 0.03757 0.04278 Eigenvalues --- 0.04390 0.04459 0.04502 0.04622 0.04655 Eigenvalues --- 0.05801 0.06487 0.07256 0.07507 0.09691 Eigenvalues --- 0.10670 0.11822 0.11972 0.12081 0.12295 Eigenvalues --- 0.13043 0.14013 0.14518 0.14826 0.15060 Eigenvalues --- 0.16042 0.16235 0.17407 0.18548 0.19384 Eigenvalues --- 0.21188 0.22228 0.24388 0.25454 0.26430 Eigenvalues --- 0.27433 0.27968 0.30093 0.31431 0.31792 Eigenvalues --- 0.32308 0.32855 0.33082 0.33195 0.33238 Eigenvalues --- 0.33365 0.33567 0.33676 0.34120 0.34199 Eigenvalues --- 0.34202 0.47655 0.49027 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73866 -0.59058 -0.13774 0.11034 -0.08414 D34 D35 D36 D43 A39 1 0.07760 0.07621 0.07589 -0.06586 -0.06530 RFO step: Lambda0=7.072559059D-06 Lambda=-2.73054918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02684078 RMS(Int)= 0.05672883 Iteration 2 RMS(Cart)= 0.03042786 RMS(Int)= 0.03871421 Iteration 3 RMS(Cart)= 0.03106812 RMS(Int)= 0.02066565 Iteration 4 RMS(Cart)= 0.03125665 RMS(Int)= 0.00390603 Iteration 5 RMS(Cart)= 0.00492586 RMS(Int)= 0.00007143 Iteration 6 RMS(Cart)= 0.00009073 RMS(Int)= 0.00001338 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 -0.00005 0.00000 -0.00027 -0.00027 2.05653 R2 2.05439 -0.00005 0.00000 -0.00007 -0.00007 2.05432 R3 2.05843 0.00005 0.00000 0.00025 0.00025 2.05868 R4 2.87967 0.00008 0.00000 -0.00067 -0.00067 2.87900 R5 2.94910 0.00029 0.00000 0.00177 0.00178 2.95087 R6 2.86752 0.00006 0.00000 0.00037 0.00037 2.86789 R7 2.69465 0.00102 0.00000 0.00775 0.00774 2.70239 R8 2.45666 0.00037 0.00000 0.02462 0.02461 2.48127 R9 2.86010 0.00018 0.00000 -0.00043 -0.00043 2.85967 R10 2.59569 0.00252 0.00000 0.01399 0.01399 2.60968 R11 2.43820 0.00132 0.00000 -0.01102 -0.01102 2.42718 R12 2.05736 0.00008 0.00000 0.00036 0.00036 2.05772 R13 2.06513 -0.00016 0.00000 -0.00067 -0.00067 2.06446 R14 2.88583 -0.00002 0.00000 -0.00051 -0.00051 2.88532 R15 2.05288 0.00021 0.00000 0.00155 0.00155 2.05443 R16 2.05903 -0.00004 0.00000 0.00020 0.00020 2.05923 R17 2.06002 0.00005 0.00000 0.00032 0.00032 2.06034 R18 2.05498 0.00003 0.00000 0.00027 0.00027 2.05525 R19 2.05876 0.00000 0.00000 0.00008 0.00008 2.05884 R20 2.05868 0.00001 0.00000 0.00004 0.00004 2.05873 R21 2.63780 0.00025 0.00000 0.00656 0.00659 2.64438 R22 2.68282 0.00211 0.00000 0.00542 0.00542 2.68824 R23 1.81740 0.00132 0.00000 0.00577 0.00577 1.82318 A1 1.90270 -0.00010 0.00000 -0.00245 -0.00245 1.90025 A2 1.89781 0.00003 0.00000 0.00199 0.00199 1.89980 A3 1.93562 -0.00005 0.00000 -0.00262 -0.00262 1.93300 A4 1.89459 0.00002 0.00000 0.00040 0.00040 1.89499 A5 1.93980 0.00010 0.00000 0.00246 0.00246 1.94226 A6 1.89242 0.00000 0.00000 0.00031 0.00031 1.89273 A7 1.95494 0.00004 0.00000 0.00111 0.00112 1.95606 A8 1.94077 0.00008 0.00000 0.00118 0.00117 1.94194 A9 1.94027 -0.00006 0.00000 0.00077 0.00075 1.94102 A10 2.00104 -0.00020 0.00000 -0.00361 -0.00362 1.99741 A11 1.74233 0.00007 0.00000 -0.00068 -0.00069 1.74164 A12 1.87334 0.00007 0.00000 0.00117 0.00119 1.87452 A13 1.53738 -0.00010 0.00000 -0.00829 -0.00829 1.52909 A14 2.05745 -0.00029 0.00000 -0.00071 -0.00068 2.05676 A15 1.88712 -0.00004 0.00000 -0.00195 -0.00195 1.88517 A16 1.84815 0.00000 0.00000 0.00358 0.00354 1.85169 A17 2.01096 -0.00008 0.00000 0.00328 0.00328 2.01424 A18 2.05944 0.00037 0.00000 0.00201 0.00199 2.06143 A19 2.30665 0.00017 0.00000 0.00348 0.00341 2.31006 A20 1.85656 -0.00007 0.00000 0.00145 0.00145 1.85801 A21 1.89679 -0.00006 0.00000 -0.00151 -0.00151 1.89528 A22 2.01018 0.00027 0.00000 0.00284 0.00284 2.01302 A23 1.87515 0.00011 0.00000 0.00130 0.00130 1.87646 A24 1.88509 -0.00016 0.00000 -0.00090 -0.00090 1.88419 A25 1.93402 -0.00010 0.00000 -0.00302 -0.00302 1.93100 A26 1.95228 0.00015 0.00000 -0.00167 -0.00168 1.95060 A27 1.91690 0.00021 0.00000 0.00190 0.00189 1.91879 A28 1.92200 0.00005 0.00000 0.00372 0.00372 1.92571 A29 1.89288 -0.00032 0.00000 -0.00713 -0.00713 1.88575 A30 1.89585 0.00000 0.00000 0.00412 0.00412 1.89997 A31 1.88231 -0.00010 0.00000 -0.00106 -0.00107 1.88124 A32 1.95298 0.00001 0.00000 -0.00102 -0.00102 1.95195 A33 1.91322 -0.00007 0.00000 -0.00247 -0.00247 1.91075 A34 1.91350 0.00003 0.00000 0.00224 0.00224 1.91574 A35 1.90100 0.00001 0.00000 -0.00021 -0.00021 1.90079 A36 1.89169 0.00002 0.00000 0.00123 0.00123 1.89292 A37 1.89029 0.00000 0.00000 0.00030 0.00030 1.89059 A38 1.83252 0.00009 0.00000 -0.00072 -0.00077 1.83175 A39 1.62677 -0.00031 0.00000 -0.00117 -0.00119 1.62559 A40 1.94733 0.00370 0.00000 0.02296 0.02296 1.97029 A41 1.74397 0.00303 0.00000 0.03456 0.03456 1.77853 D1 -1.21100 0.00009 0.00000 -0.00919 -0.00920 -1.22020 D2 1.05338 -0.00008 0.00000 -0.01221 -0.01221 1.04117 D3 3.13958 0.00002 0.00000 -0.00944 -0.00943 3.13015 D4 0.90860 0.00001 0.00000 -0.01243 -0.01243 0.89617 D5 -3.11021 -0.00017 0.00000 -0.01544 -0.01545 -3.12566 D6 -1.02401 -0.00007 0.00000 -0.01267 -0.01267 -1.03668 D7 2.98967 0.00009 0.00000 -0.01027 -0.01027 2.97940 D8 -1.02914 -0.00009 0.00000 -0.01328 -0.01328 -1.04242 D9 1.05706 0.00001 0.00000 -0.01051 -0.01050 1.04656 D10 -1.42340 0.00002 0.00000 0.00827 0.00824 -1.41516 D11 2.99240 0.00011 0.00000 0.00879 0.00878 3.00118 D12 0.60037 -0.00011 0.00000 0.00862 0.00862 0.60899 D13 2.62708 0.00005 0.00000 0.00877 0.00874 2.63582 D14 0.75969 0.00014 0.00000 0.00929 0.00928 0.76897 D15 -1.63234 -0.00008 0.00000 0.00912 0.00913 -1.62322 D16 0.63141 0.00001 0.00000 0.00924 0.00919 0.64060 D17 -1.23598 0.00009 0.00000 0.00975 0.00973 -1.22625 D18 2.65518 -0.00012 0.00000 0.00959 0.00957 2.66475 D19 3.05655 0.00001 0.00000 -0.02416 -0.02417 3.03238 D20 -1.11569 -0.00002 0.00000 -0.02678 -0.02678 -1.14247 D21 0.95714 -0.00003 0.00000 -0.02656 -0.02656 0.93058 D22 -0.98678 -0.00003 0.00000 -0.02466 -0.02466 -1.01144 D23 1.12417 -0.00006 0.00000 -0.02728 -0.02728 1.09689 D24 -3.08618 -0.00008 0.00000 -0.02706 -0.02706 -3.11324 D25 0.93091 0.00000 0.00000 -0.02658 -0.02658 0.90433 D26 3.04186 -0.00003 0.00000 -0.02920 -0.02920 3.01266 D27 -1.16849 -0.00005 0.00000 -0.02898 -0.02898 -1.19747 D28 1.23389 -0.00016 0.00000 -0.00637 -0.00640 1.22750 D29 -0.83182 -0.00022 0.00000 -0.00759 -0.00762 -0.83944 D30 -2.92334 -0.00006 0.00000 -0.00370 -0.00372 -2.92706 D31 -0.34834 -0.00009 0.00000 -0.01790 -0.01793 -0.36627 D32 1.71970 -0.00042 0.00000 -0.02076 -0.02078 1.69892 D33 -2.25363 0.00002 0.00000 -0.01212 -0.01213 -2.26576 D34 0.37363 -0.00008 0.00000 -0.01349 -0.01350 0.36013 D35 -1.64059 -0.00014 0.00000 -0.01501 -0.01502 -1.65561 D36 2.46126 -0.00016 0.00000 -0.01188 -0.01188 2.44938 D37 -1.30873 0.00014 0.00000 -0.00546 -0.00545 -1.31417 D38 2.96024 0.00009 0.00000 -0.00698 -0.00697 2.95327 D39 0.77891 0.00006 0.00000 -0.00385 -0.00383 0.77507 D40 2.69201 -0.00005 0.00000 -0.01514 -0.01515 2.67686 D41 0.67778 -0.00011 0.00000 -0.01666 -0.01667 0.66111 D42 -1.50354 -0.00014 0.00000 -0.01353 -0.01353 -1.51708 D43 2.91668 0.00023 0.00000 0.02242 0.02243 2.93911 D44 -1.68015 0.00006 0.00000 0.01298 0.01297 -1.66717 D45 0.52564 0.00035 0.00000 0.02360 0.02360 0.54923 D46 -0.12739 -0.00002 0.00000 0.01443 0.01442 -0.11297 D47 1.10558 0.00015 0.00000 0.03252 0.03252 1.13810 D48 -3.07485 -0.00002 0.00000 0.02372 0.02372 -3.05113 D49 -1.00440 0.00002 0.00000 0.02586 0.02586 -0.97854 D50 -3.10579 0.00012 0.00000 0.03550 0.03550 -3.07029 D51 -1.00304 -0.00005 0.00000 0.02671 0.02670 -0.97633 D52 1.06741 -0.00001 0.00000 0.02884 0.02884 1.09625 D53 -1.05625 0.00009 0.00000 0.03484 0.03484 -1.02141 D54 1.04650 -0.00007 0.00000 0.02605 0.02605 1.07255 D55 3.11696 -0.00003 0.00000 0.02818 0.02818 -3.13805 D56 0.59375 -0.00003 0.00000 -0.00277 -0.00279 0.59096 D57 2.07763 0.00006 0.00000 -0.82071 -0.82071 1.25691 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 1.136564 0.001800 NO RMS Displacement 0.112499 0.001200 NO Predicted change in Energy=-2.281033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974268 1.178580 -0.525406 2 1 0 -1.785744 2.160319 -0.095323 3 1 0 -1.693857 1.194935 -1.575590 4 1 0 -3.039468 0.961658 -0.453981 5 6 0 -1.210882 0.100860 0.234078 6 6 0 0.329492 0.194272 -0.004489 7 1 0 0.137439 -0.443645 -1.135958 8 6 0 1.228901 -0.692114 0.829406 9 1 0 0.605241 -1.505318 1.197444 10 1 0 1.572186 -0.122835 1.696330 11 6 0 2.412602 -1.306186 0.085746 12 1 0 3.116177 -0.547666 -0.248227 13 1 0 2.945172 -1.995912 0.740030 14 1 0 2.064801 -1.869996 -0.780206 15 6 0 -1.618911 0.063521 1.695341 16 1 0 -1.162073 -0.771373 2.221752 17 1 0 -1.319996 0.992450 2.179834 18 1 0 -2.701484 -0.030435 1.773244 19 8 0 -1.463578 -1.195671 -0.313801 20 8 0 -0.815862 -1.195960 -1.554220 21 8 0 0.662638 1.528955 -0.125937 22 8 0 2.066511 1.754859 -0.083912 23 1 0 2.349434 1.408681 -0.938852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088267 0.000000 3 H 1.087098 1.769633 0.000000 4 H 1.089407 1.771228 1.767228 0.000000 5 C 1.523501 2.163410 2.169138 2.134977 0.000000 6 C 2.558814 2.889258 2.750204 3.484368 1.561535 7 H 2.731976 3.400321 2.496370 3.540157 1.997862 8 C 3.949089 4.252009 4.229359 4.754053 2.633584 9 H 4.101876 4.563436 4.501881 4.700753 2.608866 10 H 4.382594 4.438300 4.807184 5.202626 3.151776 11 C 5.078602 5.447527 5.087106 5.929544 3.889912 12 H 5.382321 5.602266 5.285355 6.341322 4.401891 13 H 5.989960 6.352451 6.088037 6.781505 4.682438 14 H 5.066835 5.615978 4.914667 5.846217 3.955142 15 C 2.510250 2.762403 3.461893 2.728409 1.517621 16 H 3.465380 3.788485 4.309172 3.699670 2.171180 17 H 2.789452 2.599457 3.779415 3.145554 2.143083 18 H 2.697101 3.021510 3.705608 2.461506 2.146664 19 O 2.437755 3.378489 2.712957 2.675285 1.430041 20 O 2.835278 3.785982 2.547098 3.287897 2.244057 21 O 2.689910 2.528662 2.786778 3.759659 2.383096 22 O 4.105474 3.873551 4.083992 5.180458 3.684852 23 H 4.349516 4.286747 4.098698 5.429107 3.970140 6 7 8 9 10 6 C 0.000000 7 H 1.313029 0.000000 8 C 1.513274 2.261788 0.000000 9 H 2.099830 2.605907 1.088900 0.000000 10 H 2.130172 3.191125 1.092465 1.759298 0.000000 11 C 2.568826 2.722666 1.526848 2.131216 2.168086 12 H 2.894044 3.109947 2.178066 3.051534 2.519066 13 H 3.491848 3.716481 2.157189 2.434171 2.511577 14 H 2.806108 2.423997 2.162635 2.484835 3.070582 15 C 2.588976 3.370199 3.070971 2.766950 3.196534 16 H 2.848401 3.615295 2.767971 2.170549 2.858819 17 H 2.851169 3.896275 3.340402 3.303100 3.137252 18 H 3.521029 4.085790 4.095922 3.666232 4.275361 19 O 2.289698 1.950574 2.968153 2.580650 3.795717 20 O 2.376184 1.284408 3.180659 3.112377 4.173781 21 O 1.380983 2.277527 2.483240 3.310807 2.622279 22 O 2.336445 3.108303 2.742885 3.795515 2.634265 23 H 2.535348 2.891866 2.965750 4.012151 3.145447 11 12 13 14 15 11 C 0.000000 12 H 1.087156 0.000000 13 H 1.089697 1.761622 0.000000 14 H 1.090285 1.771144 1.761257 0.000000 15 C 4.551922 5.154810 5.097523 4.841133 0.000000 16 H 4.198434 4.945126 4.534805 4.542185 1.087593 17 H 4.858108 5.286498 5.403240 5.330318 1.089492 18 H 5.534353 6.180538 6.067566 5.711529 1.089431 19 O 3.898285 4.625837 4.603045 3.622390 2.376204 20 O 3.622792 4.193666 4.477599 3.058046 3.576427 21 O 3.338444 3.216700 4.287721 3.734568 3.266500 22 O 3.085216 2.535827 3.939443 3.691125 4.428172 23 H 2.902463 2.211820 3.842499 3.294830 4.949363 16 17 18 19 20 16 H 0.000000 17 H 1.771375 0.000000 18 H 1.766334 1.766386 0.000000 19 O 2.588428 3.320648 2.691829 0.000000 20 O 3.815508 4.357344 3.998254 1.399348 0.000000 21 O 3.759352 3.087921 4.166042 3.461167 3.413373 22 O 4.703371 4.144182 5.419417 4.606518 4.379180 23 H 5.203147 4.833649 5.910862 4.659656 4.145110 21 22 23 21 O 0.000000 22 O 1.422553 0.000000 23 H 1.876320 0.964783 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959692 1.120768 -0.605898 2 1 0 -1.749482 2.128549 -0.253030 3 1 0 -1.693952 1.053897 -1.657893 4 1 0 -3.027094 0.927867 -0.504661 5 6 0 -1.202894 0.089996 0.222245 6 6 0 0.335240 0.139217 -0.042540 7 1 0 0.117049 -0.578071 -1.120472 8 6 0 1.232131 -0.697532 0.843709 9 1 0 0.600869 -1.470295 1.279654 10 1 0 1.596680 -0.071000 1.661047 11 6 0 2.395252 -1.385394 0.132894 12 1 0 3.106022 -0.665964 -0.266023 13 1 0 2.925977 -2.033258 0.830063 14 1 0 2.026289 -2.006324 -0.683826 15 6 0 -1.590737 0.168807 1.687353 16 1 0 -1.139850 -0.632065 2.268871 17 1 0 -1.270233 1.126125 2.097000 18 1 0 -2.673458 0.099288 1.786061 19 8 0 -1.483944 -1.239361 -0.223669 20 8 0 -0.853942 -1.343259 -1.468851 21 8 0 0.687853 1.455266 -0.267915 22 8 0 2.095601 1.659857 -0.261079 23 1 0 2.360841 1.246055 -1.091273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6618657 1.0644706 0.9015457 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.1362617873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.1202473267 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010272 0.000763 -0.001795 Ang= 1.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -537.127221595 A.U. after 18 cycles NFock= 18 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262499 -0.000065107 -0.000140178 2 1 -0.000043363 0.000047680 -0.000077251 3 1 0.000068397 0.000067426 0.000165300 4 1 0.000098567 -0.000007617 0.000138382 5 6 -0.000397263 -0.001365846 -0.001282259 6 6 -0.000767646 0.003795156 0.002098606 7 1 -0.000404928 0.000119387 -0.000076839 8 6 -0.000425012 -0.000381013 0.000969614 9 1 0.000091330 -0.000044590 -0.000435463 10 1 -0.000019727 0.000184804 -0.000342964 11 6 -0.001529888 -0.000361373 0.000274015 12 1 0.001688922 -0.000731354 0.000029589 13 1 0.000410625 0.000622475 -0.000333109 14 1 0.000159184 0.000197936 -0.000018762 15 6 0.000324417 -0.000015273 -0.000087370 16 1 -0.000097957 0.000013275 0.000060205 17 1 -0.000065011 -0.000030185 0.000015321 18 1 0.000133574 0.000001724 -0.000076725 19 8 0.001070243 0.000729527 -0.001210673 20 8 -0.000265774 0.000550410 0.002233021 21 8 0.002060497 -0.002905430 -0.000847557 22 8 -0.003226468 -0.003167419 0.000468701 23 1 0.000874783 0.002745406 -0.001523605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795156 RMS 0.001110241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005326157 RMS 0.000788921 Search for a saddle point. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08039 0.00125 0.00137 0.00261 0.00268 Eigenvalues --- 0.00464 0.00533 0.00792 0.01551 0.02770 Eigenvalues --- 0.03210 0.03553 0.03637 0.03758 0.04279 Eigenvalues --- 0.04390 0.04459 0.04509 0.04622 0.04655 Eigenvalues --- 0.05802 0.06488 0.07256 0.07507 0.09696 Eigenvalues --- 0.10671 0.11822 0.11975 0.12100 0.12295 Eigenvalues --- 0.13044 0.14019 0.14520 0.14829 0.15062 Eigenvalues --- 0.16048 0.16247 0.17479 0.18547 0.19386 Eigenvalues --- 0.21197 0.22230 0.24400 0.25455 0.26430 Eigenvalues --- 0.27439 0.27996 0.30215 0.31458 0.31818 Eigenvalues --- 0.32312 0.32855 0.33082 0.33195 0.33238 Eigenvalues --- 0.33366 0.33567 0.33677 0.34120 0.34199 Eigenvalues --- 0.34203 0.47655 0.49032 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73913 -0.59055 -0.13778 0.10951 -0.08409 D34 D35 D36 D43 A39 1 0.07736 0.07597 0.07560 -0.06553 -0.06478 RFO step: Lambda0=1.586866922D-06 Lambda=-2.94357352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03779090 RMS(Int)= 0.02948367 Iteration 2 RMS(Cart)= 0.03158209 RMS(Int)= 0.01137831 Iteration 3 RMS(Cart)= 0.01877303 RMS(Int)= 0.00114872 Iteration 4 RMS(Cart)= 0.00111115 RMS(Int)= 0.00000215 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000145 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00000 0.00000 0.00018 0.00018 2.05671 R2 2.05432 -0.00014 0.00000 -0.00032 -0.00032 2.05400 R3 2.05868 -0.00009 0.00000 -0.00021 -0.00021 2.05847 R4 2.87900 -0.00021 0.00000 0.00000 0.00000 2.87900 R5 2.95087 -0.00062 0.00000 -0.00156 -0.00156 2.94931 R6 2.86789 -0.00016 0.00000 -0.00015 -0.00015 2.86774 R7 2.70239 -0.00103 0.00000 -0.00442 -0.00442 2.69797 R8 2.48127 -0.00072 0.00000 -0.01068 -0.01068 2.47058 R9 2.85967 0.00060 0.00000 0.00202 0.00202 2.86169 R10 2.60968 -0.00312 0.00000 -0.01190 -0.01190 2.59778 R11 2.42718 -0.00083 0.00000 0.00497 0.00497 2.43215 R12 2.05772 -0.00017 0.00000 -0.00036 -0.00036 2.05736 R13 2.06446 -0.00018 0.00000 0.00011 0.00011 2.06457 R14 2.88532 0.00070 0.00000 0.00004 0.00004 2.88537 R15 2.05443 0.00057 0.00000 0.00040 0.00040 2.05483 R16 2.05923 -0.00039 0.00000 -0.00031 -0.00031 2.05892 R17 2.06034 -0.00014 0.00000 -0.00039 -0.00039 2.05995 R18 2.05525 -0.00002 0.00000 -0.00012 -0.00012 2.05513 R19 2.05884 -0.00004 0.00000 -0.00009 -0.00009 2.05875 R20 2.05873 -0.00014 0.00000 -0.00022 -0.00022 2.05851 R21 2.64438 -0.00183 0.00000 -0.00537 -0.00538 2.63901 R22 2.68824 -0.00242 0.00000 -0.00357 -0.00357 2.68467 R23 1.82318 0.00062 0.00000 -0.00164 -0.00164 1.82154 A1 1.90025 -0.00008 0.00000 -0.00003 -0.00003 1.90022 A2 1.89980 -0.00002 0.00000 -0.00104 -0.00104 1.89876 A3 1.93300 0.00015 0.00000 0.00085 0.00085 1.93385 A4 1.89499 0.00013 0.00000 0.00095 0.00095 1.89594 A5 1.94226 -0.00002 0.00000 -0.00034 -0.00034 1.94192 A6 1.89273 -0.00015 0.00000 -0.00039 -0.00039 1.89233 A7 1.95606 -0.00015 0.00000 -0.00145 -0.00145 1.95461 A8 1.94194 0.00015 0.00000 -0.00025 -0.00025 1.94170 A9 1.94102 0.00002 0.00000 0.00090 0.00090 1.94192 A10 1.99741 -0.00008 0.00000 0.00088 0.00088 1.99829 A11 1.74164 0.00008 0.00000 0.00002 0.00002 1.74166 A12 1.87452 -0.00003 0.00000 0.00005 0.00005 1.87457 A13 1.52909 -0.00023 0.00000 0.00182 0.00182 1.53091 A14 2.05676 -0.00035 0.00000 -0.00147 -0.00147 2.05529 A15 1.88517 -0.00002 0.00000 0.00232 0.00232 1.88749 A16 1.85169 0.00008 0.00000 -0.00090 -0.00090 1.85079 A17 2.01424 -0.00026 0.00000 -0.00112 -0.00112 2.01312 A18 2.06143 0.00053 0.00000 -0.00036 -0.00036 2.06107 A19 2.31006 -0.00028 0.00000 -0.00271 -0.00270 2.30736 A20 1.85801 -0.00056 0.00000 -0.00207 -0.00207 1.85594 A21 1.89528 -0.00052 0.00000 -0.00204 -0.00204 1.89324 A22 2.01302 0.00153 0.00000 0.00345 0.00345 2.01647 A23 1.87646 0.00042 0.00000 0.00177 0.00177 1.87822 A24 1.88419 -0.00060 0.00000 -0.00174 -0.00173 1.88246 A25 1.93100 -0.00033 0.00000 0.00051 0.00051 1.93151 A26 1.95060 0.00199 0.00000 0.00657 0.00657 1.95717 A27 1.91879 0.00006 0.00000 -0.00149 -0.00149 1.91731 A28 1.92571 -0.00012 0.00000 -0.00013 -0.00013 1.92558 A29 1.88575 -0.00139 0.00000 -0.00315 -0.00315 1.88260 A30 1.89997 -0.00064 0.00000 -0.00244 -0.00244 1.89753 A31 1.88124 0.00001 0.00000 0.00035 0.00035 1.88159 A32 1.95195 0.00016 0.00000 0.00015 0.00015 1.95210 A33 1.91075 0.00007 0.00000 0.00115 0.00115 1.91190 A34 1.91574 -0.00015 0.00000 -0.00049 -0.00049 1.91525 A35 1.90079 -0.00005 0.00000 -0.00003 -0.00003 1.90076 A36 1.89292 -0.00003 0.00000 -0.00049 -0.00049 1.89243 A37 1.89059 0.00000 0.00000 -0.00032 -0.00032 1.89027 A38 1.83175 -0.00010 0.00000 -0.00017 -0.00017 1.83158 A39 1.62559 0.00044 0.00000 0.00137 0.00136 1.62695 A40 1.97029 0.00189 0.00000 -0.01176 -0.01176 1.95853 A41 1.77853 0.00210 0.00000 -0.01005 -0.01005 1.76848 D1 -1.22020 0.00004 0.00000 -0.00273 -0.00273 -1.22293 D2 1.04117 -0.00006 0.00000 -0.00296 -0.00296 1.03821 D3 3.13015 0.00001 0.00000 -0.00246 -0.00246 3.12768 D4 0.89617 0.00002 0.00000 -0.00243 -0.00243 0.89374 D5 -3.12566 -0.00008 0.00000 -0.00265 -0.00265 -3.12831 D6 -1.03668 -0.00001 0.00000 -0.00215 -0.00215 -1.03883 D7 2.97940 0.00007 0.00000 -0.00172 -0.00172 2.97768 D8 -1.04242 -0.00003 0.00000 -0.00194 -0.00194 -1.04437 D9 1.04656 0.00004 0.00000 -0.00144 -0.00145 1.04511 D10 -1.41516 0.00005 0.00000 0.00062 0.00062 -1.41454 D11 3.00118 0.00012 0.00000 0.00083 0.00083 3.00201 D12 0.60899 -0.00030 0.00000 0.00032 0.00032 0.60931 D13 2.63582 0.00004 0.00000 0.00149 0.00149 2.63731 D14 0.76897 0.00011 0.00000 0.00170 0.00170 0.77068 D15 -1.62322 -0.00032 0.00000 0.00119 0.00120 -1.62202 D16 0.64060 0.00006 0.00000 0.00108 0.00108 0.64168 D17 -1.22625 0.00013 0.00000 0.00129 0.00129 -1.22496 D18 2.66475 -0.00030 0.00000 0.00078 0.00078 2.66553 D19 3.03238 0.00004 0.00000 -0.00106 -0.00106 3.03133 D20 -1.14247 0.00012 0.00000 -0.00022 -0.00022 -1.14269 D21 0.93058 0.00008 0.00000 -0.00021 -0.00021 0.93038 D22 -1.01144 -0.00010 0.00000 -0.00254 -0.00254 -1.01398 D23 1.09689 -0.00002 0.00000 -0.00170 -0.00170 1.09519 D24 -3.11324 -0.00006 0.00000 -0.00169 -0.00169 -3.11493 D25 0.90433 -0.00006 0.00000 -0.00205 -0.00205 0.90228 D26 3.01266 0.00002 0.00000 -0.00121 -0.00121 3.01145 D27 -1.19747 -0.00002 0.00000 -0.00120 -0.00120 -1.19867 D28 1.22750 -0.00021 0.00000 -0.00026 -0.00026 1.22723 D29 -0.83944 -0.00009 0.00000 0.00102 0.00102 -0.83842 D30 -2.92706 -0.00003 0.00000 0.00001 0.00001 -2.92705 D31 -0.36627 -0.00004 0.00000 -0.00123 -0.00123 -0.36750 D32 1.69892 -0.00046 0.00000 -0.00231 -0.00231 1.69661 D33 -2.26576 0.00013 0.00000 -0.00457 -0.00456 -2.27032 D34 0.36013 -0.00015 0.00000 0.00322 0.00322 0.36336 D35 -1.65561 -0.00010 0.00000 0.00322 0.00322 -1.65239 D36 2.44938 -0.00037 0.00000 0.00165 0.00166 2.45104 D37 -1.31417 0.00019 0.00000 0.00208 0.00208 -1.31209 D38 2.95327 0.00024 0.00000 0.00208 0.00208 2.95535 D39 0.77507 -0.00003 0.00000 0.00051 0.00051 0.77559 D40 2.67686 0.00003 0.00000 0.00484 0.00484 2.68170 D41 0.66111 0.00008 0.00000 0.00484 0.00484 0.66595 D42 -1.51708 -0.00019 0.00000 0.00327 0.00327 -1.51381 D43 2.93911 0.00112 0.00000 0.04897 0.04897 2.98808 D44 -1.66717 0.00074 0.00000 0.05187 0.05187 -1.61530 D45 0.54923 0.00113 0.00000 0.04901 0.04901 0.59824 D46 -0.11297 0.00001 0.00000 0.00188 0.00188 -0.11109 D47 1.13810 0.00052 0.00000 0.01069 0.01069 1.14879 D48 -3.05113 0.00011 0.00000 0.01000 0.01000 -3.04113 D49 -0.97854 0.00008 0.00000 0.00943 0.00943 -0.96911 D50 -3.07029 0.00035 0.00000 0.00898 0.00898 -3.06131 D51 -0.97633 -0.00006 0.00000 0.00829 0.00829 -0.96805 D52 1.09625 -0.00010 0.00000 0.00772 0.00772 1.10397 D53 -1.02141 0.00031 0.00000 0.01037 0.01037 -1.01104 D54 1.07255 -0.00010 0.00000 0.00968 0.00967 1.08223 D55 -3.13805 -0.00013 0.00000 0.00911 0.00911 -3.12894 D56 0.59096 0.00009 0.00000 -0.00095 -0.00095 0.59001 D57 1.25691 0.00533 0.00000 0.51273 0.51273 1.76965 Item Value Threshold Converged? Maximum Force 0.005326 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.760624 0.001800 NO RMS Displacement 0.080126 0.001200 NO Predicted change in Energy=-1.871428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954694 1.178348 -0.527584 2 1 0 -1.761354 2.159111 -0.097167 3 1 0 -1.667471 1.191552 -1.575793 4 1 0 -3.021954 0.970505 -0.461824 5 6 0 -1.205119 0.094610 0.237076 6 6 0 0.336020 0.174529 0.004019 7 1 0 0.145681 -0.459966 -1.123110 8 6 0 1.223629 -0.720415 0.843338 9 1 0 0.589574 -1.528043 1.205276 10 1 0 1.564613 -0.152960 1.712441 11 6 0 2.407544 -1.347119 0.110592 12 1 0 3.130560 -0.601938 -0.212394 13 1 0 2.920876 -2.047851 0.768274 14 1 0 2.062331 -1.901094 -0.762457 15 6 0 -1.619991 0.064155 1.696488 16 1 0 -1.174652 -0.774645 2.226402 17 1 0 -1.314459 0.990528 2.181634 18 1 0 -2.703708 -0.018829 1.769179 19 8 0 -1.466362 -1.198723 -0.308246 20 8 0 -0.814338 -1.207222 -1.543160 21 8 0 0.682462 1.499266 -0.117704 22 8 0 2.090583 1.686993 -0.133144 23 1 0 2.254700 1.811186 -1.074833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088364 0.000000 3 H 1.086928 1.769554 0.000000 4 H 1.089297 1.770556 1.767601 0.000000 5 C 1.523501 2.164089 2.168766 2.134605 0.000000 6 C 2.556877 2.889252 2.746656 3.482323 1.560709 7 H 2.729523 3.398368 2.493984 3.538002 1.995576 8 C 3.947970 4.252804 4.226852 4.752645 2.632611 9 H 4.098859 4.562710 4.497198 4.697350 2.606019 10 H 4.378996 4.436486 4.802766 5.198672 3.147921 11 C 5.080784 5.451286 5.088664 5.931146 3.891776 12 H 5.397089 5.618496 5.300620 6.355173 4.414218 13 H 5.988221 6.353801 6.086157 6.777967 4.679332 14 H 5.067012 5.616800 4.912982 5.846915 3.957036 15 C 2.509970 2.761525 3.461373 2.728604 1.517540 16 H 3.465125 3.788155 4.308770 3.699275 2.171164 17 H 2.790168 2.599660 3.779324 3.147031 2.143812 18 H 2.696178 3.019056 3.705084 2.461186 2.146154 19 O 2.436605 3.377370 2.713031 2.673763 1.427703 20 O 2.832445 3.784169 2.546177 3.284106 2.239803 21 O 2.688043 2.531413 2.782606 3.757752 2.379473 22 O 4.096165 3.880929 4.055820 5.172951 3.678913 23 H 4.291732 4.147960 4.002292 5.378253 4.078982 6 7 8 9 10 6 C 0.000000 7 H 1.307376 0.000000 8 C 1.514342 2.257593 0.000000 9 H 2.099061 2.599848 1.088709 0.000000 10 H 2.129646 3.185587 1.092526 1.760332 0.000000 11 C 2.572544 2.724901 1.526869 2.129808 2.168517 12 H 2.908469 3.123950 2.182887 3.053534 2.521659 13 H 3.493500 3.714891 2.156008 2.428197 2.514262 14 H 2.806394 2.424967 2.162406 2.485991 3.070637 15 C 2.588940 3.367853 3.070764 2.767410 3.192036 16 H 2.849921 3.614075 2.769036 2.173201 2.855560 17 H 2.851655 3.893234 3.340696 3.304816 3.133171 18 H 3.520386 4.083988 4.095532 3.666254 4.270805 19 O 2.287337 1.951525 2.964958 2.574116 3.789934 20 O 2.371987 1.287040 3.175794 3.102868 4.167710 21 O 1.374688 2.266620 2.478598 3.305072 2.618678 22 O 2.320529 3.061390 2.738748 3.792209 2.658619 23 H 2.742973 3.099745 3.339385 4.372870 3.478935 11 12 13 14 15 11 C 0.000000 12 H 1.087367 0.000000 13 H 1.089532 1.759642 0.000000 14 H 1.090080 1.769601 1.761185 0.000000 15 C 4.552779 5.162872 5.093292 4.844389 0.000000 16 H 4.199585 4.951001 4.529961 4.547552 1.087530 17 H 4.858715 5.293913 5.400684 5.332153 1.089442 18 H 5.535356 6.189131 6.062564 5.715525 1.089317 19 O 3.899307 4.636489 4.596495 3.626472 2.374326 20 O 3.624223 4.207081 4.472271 3.060422 3.572225 21 O 3.336156 3.227571 4.286898 3.725881 3.263760 22 O 3.060344 2.515360 3.930776 3.642965 4.444043 23 H 3.376904 2.708154 4.328163 3.730362 5.074010 16 17 18 19 20 16 H 0.000000 17 H 1.771267 0.000000 18 H 1.765877 1.766050 0.000000 19 O 2.586384 3.318945 2.690515 0.000000 20 O 3.811371 4.353655 3.994194 1.396502 0.000000 21 O 3.756911 3.087630 4.163062 3.454403 3.405497 22 O 4.721111 4.175832 5.432669 4.583653 4.336265 23 H 5.417115 4.900710 6.001931 4.847011 4.330024 21 22 23 21 O 0.000000 22 O 1.420664 0.000000 23 H 1.866903 0.963918 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951155 1.144328 -0.572679 2 1 0 -1.745559 2.137571 -0.178047 3 1 0 -1.673667 1.119023 -1.623286 4 1 0 -3.019460 0.948177 -0.490120 5 6 0 -1.203578 0.080995 0.221995 6 6 0 0.335926 0.139427 -0.027652 7 1 0 0.129712 -0.531717 -1.130501 8 6 0 1.223813 -0.733869 0.833883 9 1 0 0.586416 -1.523034 1.229143 10 1 0 1.577680 -0.139898 1.679808 11 6 0 2.395504 -1.395663 0.112427 12 1 0 3.121696 -0.668344 -0.242566 13 1 0 2.909072 -2.077845 0.789151 14 1 0 2.037484 -1.976262 -0.737868 15 6 0 -1.604998 0.104292 1.685296 16 1 0 -1.161774 -0.719665 2.239704 17 1 0 -1.287162 1.044081 2.135476 18 1 0 -2.688645 0.033304 1.770633 19 8 0 -1.480773 -1.227976 -0.276095 20 8 0 -0.840444 -1.284560 -1.515851 21 8 0 0.692328 1.456133 -0.198040 22 8 0 2.101770 1.630936 -0.232711 23 1 0 2.258093 1.721282 -1.179568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6618281 1.0639816 0.9041885 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2851354051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2693443613 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.017323 0.001913 -0.000190 Ang= -2.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -537.128742888 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034657 0.000006858 0.000047274 2 1 -0.000005021 -0.000004276 -0.000000738 3 1 -0.000012630 -0.000000318 -0.000030383 4 1 -0.000010631 0.000010198 -0.000024587 5 6 0.000072822 0.000062364 -0.000009519 6 6 -0.000065229 -0.001039018 0.000315503 7 1 0.000298972 0.000114973 0.000377320 8 6 0.000036201 0.000046373 -0.000221072 9 1 0.000020733 0.000001017 0.000059848 10 1 -0.000027982 0.000037110 0.000016175 11 6 0.000452391 0.000176221 -0.000050772 12 1 -0.000410633 0.000218416 -0.000011233 13 1 -0.000136655 -0.000169037 0.000032973 14 1 -0.000066970 -0.000084321 -0.000001283 15 6 -0.000002852 -0.000009499 0.000014490 16 1 -0.000001973 0.000019907 -0.000003359 17 1 -0.000018014 0.000009195 0.000004158 18 1 -0.000011777 -0.000008940 0.000000901 19 8 -0.000121411 -0.000026463 -0.000004597 20 8 -0.000160332 -0.000050276 -0.000108410 21 8 0.000830432 0.001019245 -0.000713900 22 8 -0.000463989 -0.000766495 0.000380703 23 1 -0.000160796 0.000436766 -0.000069491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039018 RMS 0.000281832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791881 RMS 0.000168296 Search for a saddle point. Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08028 0.00136 0.00169 0.00267 0.00296 Eigenvalues --- 0.00483 0.00544 0.00945 0.01551 0.02771 Eigenvalues --- 0.03210 0.03556 0.03641 0.03758 0.04279 Eigenvalues --- 0.04390 0.04459 0.04523 0.04622 0.04656 Eigenvalues --- 0.05803 0.06487 0.07256 0.07507 0.09701 Eigenvalues --- 0.10671 0.11823 0.11977 0.12123 0.12295 Eigenvalues --- 0.13053 0.14028 0.14527 0.14835 0.15062 Eigenvalues --- 0.16051 0.16263 0.17477 0.18549 0.19390 Eigenvalues --- 0.21198 0.22229 0.24403 0.25456 0.26440 Eigenvalues --- 0.27439 0.27996 0.30291 0.31459 0.31880 Eigenvalues --- 0.32319 0.32855 0.33083 0.33196 0.33238 Eigenvalues --- 0.33367 0.33567 0.33677 0.34120 0.34199 Eigenvalues --- 0.34203 0.47676 0.49032 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73900 -0.59029 -0.13816 0.10976 -0.08413 D34 D35 D36 A39 R5 1 0.07734 0.07600 0.07545 -0.06530 0.06263 RFO step: Lambda0=1.385658832D-06 Lambda=-1.51650765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511714 RMS(Int)= 0.00119384 Iteration 2 RMS(Cart)= 0.00114592 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00001 0.00000 0.00002 0.00002 2.05673 R2 2.05400 0.00003 0.00000 0.00015 0.00015 2.05414 R3 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 R4 2.87900 0.00004 0.00000 0.00036 0.00036 2.87936 R5 2.94931 0.00012 0.00000 -0.00050 -0.00050 2.94881 R6 2.86774 0.00002 0.00000 0.00007 0.00007 2.86781 R7 2.69797 0.00004 0.00000 -0.00036 -0.00036 2.69760 R8 2.47058 -0.00026 0.00000 0.00025 0.00024 2.47083 R9 2.86169 -0.00031 0.00000 -0.00246 -0.00246 2.85923 R10 2.59778 0.00075 0.00000 0.00433 0.00433 2.60211 R11 2.43215 0.00021 0.00000 -0.00131 -0.00131 2.43085 R12 2.05736 0.00001 0.00000 0.00004 0.00004 2.05740 R13 2.06457 0.00002 0.00000 0.00002 0.00002 2.06459 R14 2.88537 -0.00017 0.00000 0.00018 0.00018 2.88555 R15 2.05483 -0.00012 0.00000 -0.00090 -0.00090 2.05393 R16 2.05892 0.00006 0.00000 0.00009 0.00009 2.05901 R17 2.05995 0.00006 0.00000 0.00023 0.00023 2.06019 R18 2.05513 -0.00002 0.00000 0.00000 0.00000 2.05514 R19 2.05875 0.00001 0.00000 0.00006 0.00006 2.05881 R20 2.05851 0.00001 0.00000 0.00008 0.00008 2.05859 R21 2.63901 -0.00001 0.00000 0.00136 0.00136 2.64037 R22 2.68467 -0.00067 0.00000 -0.00198 -0.00198 2.68268 R23 1.82154 0.00010 0.00000 -0.00050 -0.00050 1.82104 A1 1.90022 0.00000 0.00000 0.00045 0.00045 1.90066 A2 1.89876 -0.00001 0.00000 -0.00010 -0.00010 1.89866 A3 1.93385 0.00000 0.00000 0.00021 0.00021 1.93406 A4 1.89594 -0.00003 0.00000 -0.00058 -0.00058 1.89536 A5 1.94192 0.00001 0.00000 0.00003 0.00003 1.94194 A6 1.89233 0.00003 0.00000 -0.00004 -0.00004 1.89230 A7 1.95461 0.00000 0.00000 0.00035 0.00035 1.95497 A8 1.94170 -0.00002 0.00000 -0.00008 -0.00008 1.94162 A9 1.94192 -0.00001 0.00000 -0.00057 -0.00057 1.94135 A10 1.99829 0.00002 0.00000 -0.00060 -0.00060 1.99769 A11 1.74166 0.00002 0.00000 0.00067 0.00067 1.74234 A12 1.87457 -0.00002 0.00000 0.00027 0.00027 1.87484 A13 1.53091 -0.00002 0.00000 -0.00003 -0.00003 1.53088 A14 2.05529 0.00026 0.00000 0.00443 0.00443 2.05972 A15 1.88749 0.00004 0.00000 0.00012 0.00012 1.88760 A16 1.85079 0.00000 0.00000 -0.00142 -0.00143 1.84937 A17 2.01312 0.00006 0.00000 -0.00129 -0.00129 2.01182 A18 2.06107 -0.00026 0.00000 -0.00150 -0.00151 2.05956 A19 2.30736 0.00006 0.00000 0.00143 0.00142 2.30878 A20 1.85594 0.00021 0.00000 0.00275 0.00276 1.85870 A21 1.89324 0.00009 0.00000 0.00131 0.00131 1.89455 A22 2.01647 -0.00050 0.00000 -0.00673 -0.00673 2.00974 A23 1.87822 -0.00009 0.00000 -0.00066 -0.00067 1.87756 A24 1.88246 0.00016 0.00000 0.00332 0.00333 1.88578 A25 1.93151 0.00015 0.00000 0.00043 0.00042 1.93193 A26 1.95717 -0.00051 0.00000 -0.00607 -0.00608 1.95110 A27 1.91731 0.00001 0.00000 0.00136 0.00136 1.91867 A28 1.92558 0.00000 0.00000 -0.00189 -0.00190 1.92368 A29 1.88260 0.00036 0.00000 0.00660 0.00661 1.88921 A30 1.89753 0.00019 0.00000 0.00043 0.00042 1.89794 A31 1.88159 -0.00002 0.00000 -0.00005 -0.00004 1.88155 A32 1.95210 0.00001 0.00000 -0.00050 -0.00050 1.95159 A33 1.91190 0.00001 0.00000 0.00008 0.00008 1.91198 A34 1.91525 0.00000 0.00000 0.00027 0.00027 1.91552 A35 1.90076 0.00000 0.00000 0.00007 0.00007 1.90084 A36 1.89243 0.00000 0.00000 0.00015 0.00015 1.89258 A37 1.89027 -0.00001 0.00000 -0.00006 -0.00006 1.89021 A38 1.83158 -0.00004 0.00000 -0.00011 -0.00011 1.83148 A39 1.62695 -0.00001 0.00000 -0.00080 -0.00080 1.62615 A40 1.95853 -0.00053 0.00000 -0.00183 -0.00183 1.95670 A41 1.76848 -0.00022 0.00000 -0.00610 -0.00610 1.76238 D1 -1.22293 0.00000 0.00000 -0.00209 -0.00209 -1.22502 D2 1.03821 0.00002 0.00000 -0.00269 -0.00269 1.03552 D3 3.12768 -0.00002 0.00000 -0.00279 -0.00278 3.12490 D4 0.89374 0.00001 0.00000 -0.00136 -0.00136 0.89238 D5 -3.12831 0.00002 0.00000 -0.00196 -0.00196 -3.13026 D6 -1.03883 -0.00002 0.00000 -0.00205 -0.00205 -1.04088 D7 2.97768 0.00000 0.00000 -0.00208 -0.00208 2.97560 D8 -1.04437 0.00001 0.00000 -0.00267 -0.00267 -1.04704 D9 1.04511 -0.00003 0.00000 -0.00277 -0.00277 1.04234 D10 -1.41454 -0.00001 0.00000 -0.00194 -0.00194 -1.41648 D11 3.00201 -0.00002 0.00000 -0.00083 -0.00083 3.00118 D12 0.60931 0.00006 0.00000 -0.00330 -0.00330 0.60601 D13 2.63731 0.00000 0.00000 -0.00162 -0.00162 2.63569 D14 0.77068 -0.00001 0.00000 -0.00051 -0.00051 0.77017 D15 -1.62202 0.00007 0.00000 -0.00298 -0.00298 -1.62500 D16 0.64168 0.00000 0.00000 -0.00208 -0.00208 0.63959 D17 -1.22496 -0.00002 0.00000 -0.00098 -0.00097 -1.22593 D18 2.66553 0.00007 0.00000 -0.00344 -0.00344 2.66208 D19 3.03133 -0.00001 0.00000 -0.00135 -0.00135 3.02997 D20 -1.14269 0.00000 0.00000 -0.00154 -0.00154 -1.14422 D21 0.93038 0.00000 0.00000 -0.00139 -0.00139 0.92898 D22 -1.01398 0.00000 0.00000 -0.00145 -0.00144 -1.01543 D23 1.09519 0.00000 0.00000 -0.00163 -0.00163 1.09356 D24 -3.11493 0.00000 0.00000 -0.00148 -0.00148 -3.11642 D25 0.90228 0.00002 0.00000 -0.00077 -0.00077 0.90151 D26 3.01145 0.00003 0.00000 -0.00095 -0.00096 3.01050 D27 -1.19867 0.00003 0.00000 -0.00081 -0.00081 -1.19948 D28 1.22723 0.00004 0.00000 0.00126 0.00126 1.22849 D29 -0.83842 0.00003 0.00000 0.00072 0.00072 -0.83770 D30 -2.92705 0.00001 0.00000 0.00098 0.00099 -2.92606 D31 -0.36750 0.00000 0.00000 0.00390 0.00390 -0.36360 D32 1.69661 0.00027 0.00000 0.00837 0.00837 1.70498 D33 -2.27032 -0.00004 0.00000 0.00394 0.00394 -2.26639 D34 0.36336 0.00003 0.00000 -0.00349 -0.00349 0.35987 D35 -1.65239 -0.00002 0.00000 -0.00476 -0.00476 -1.65715 D36 2.45104 0.00008 0.00000 -0.00142 -0.00142 2.44962 D37 -1.31209 -0.00004 0.00000 -0.00418 -0.00418 -1.31627 D38 2.95535 -0.00009 0.00000 -0.00545 -0.00545 2.94989 D39 0.77559 0.00001 0.00000 -0.00211 -0.00211 0.77348 D40 2.68170 0.00009 0.00000 0.00028 0.00028 2.68198 D41 0.66595 0.00005 0.00000 -0.00099 -0.00099 0.66496 D42 -1.51381 0.00014 0.00000 0.00235 0.00235 -1.51146 D43 2.98808 -0.00002 0.00000 -0.03996 -0.03996 2.94812 D44 -1.61530 0.00000 0.00000 -0.04042 -0.04042 -1.65573 D45 0.59824 -0.00020 0.00000 -0.04537 -0.04536 0.55288 D46 -0.11109 0.00002 0.00000 -0.00353 -0.00353 -0.11462 D47 1.14879 -0.00017 0.00000 -0.02870 -0.02869 1.12010 D48 -3.04113 -0.00004 0.00000 -0.02341 -0.02341 -3.06454 D49 -0.96911 -0.00006 0.00000 -0.02378 -0.02379 -0.99290 D50 -3.06131 -0.00010 0.00000 -0.02703 -0.02703 -3.08834 D51 -0.96805 0.00002 0.00000 -0.02174 -0.02175 -0.98979 D52 1.10397 0.00001 0.00000 -0.02212 -0.02212 1.08185 D53 -1.01104 -0.00003 0.00000 -0.02563 -0.02562 -1.03666 D54 1.08223 0.00010 0.00000 -0.02034 -0.02034 1.06189 D55 -3.12894 0.00008 0.00000 -0.02071 -0.02072 3.13353 D56 0.59001 -0.00003 0.00000 0.00086 0.00086 0.59087 D57 1.76965 0.00079 0.00000 0.14162 0.14162 1.91126 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.184817 0.001800 NO RMS Displacement 0.025539 0.001200 NO Predicted change in Energy=-7.748320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952245 1.173014 -0.534902 2 1 0 -1.756558 2.155671 -0.109864 3 1 0 -1.665219 1.179351 -1.583309 4 1 0 -3.020075 0.968345 -0.468320 5 6 0 -1.205691 0.091283 0.235911 6 6 0 0.335264 0.163525 0.000914 7 1 0 0.141525 -0.479717 -1.120815 8 6 0 1.224842 -0.725529 0.842056 9 1 0 0.593185 -1.529308 1.216594 10 1 0 1.574519 -0.151965 1.703673 11 6 0 2.401265 -1.355206 0.099653 12 1 0 3.102363 -0.604592 -0.255836 13 1 0 2.936504 -2.035802 0.761084 14 1 0 2.043253 -1.932062 -0.753346 15 6 0 -1.618403 0.072366 1.696171 16 1 0 -1.176445 -0.765562 2.230284 17 1 0 -1.307027 1.000094 2.175041 18 1 0 -2.702455 -0.004324 1.771379 19 8 0 -1.473555 -1.204118 -0.300720 20 8 0 -0.821947 -1.223750 -1.536542 21 8 0 0.686974 1.487956 -0.134172 22 8 0 2.094020 1.673323 -0.100018 23 1 0 2.270377 1.908986 -1.017615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088377 0.000000 3 H 1.087006 1.769910 0.000000 4 H 1.089305 1.770511 1.767303 0.000000 5 C 1.523692 2.164420 2.169013 2.134753 0.000000 6 C 2.557120 2.890784 2.746561 3.482272 1.560444 7 H 2.731060 3.401471 2.496143 3.538128 1.995429 8 C 3.948970 4.253964 4.226514 4.754537 2.634784 9 H 4.104814 4.567259 4.502964 4.704557 2.612281 10 H 4.382334 4.439613 4.803389 5.204127 3.153262 11 C 5.074210 5.445883 5.078645 5.925573 3.888577 12 H 5.365335 5.590122 5.260653 6.324834 4.391513 13 H 5.989653 6.352308 6.083522 6.783596 4.685945 14 H 5.064901 5.618023 4.911465 5.842165 3.953251 15 C 2.510092 2.760617 3.461588 2.729924 1.517579 16 H 3.464996 3.787668 4.308721 3.699712 2.170844 17 H 2.791057 2.599660 3.779634 3.150064 2.143930 18 H 2.695899 3.016517 3.705519 2.462360 2.146416 19 O 2.436133 3.377084 2.713428 2.671968 1.427511 20 O 2.832902 3.785418 2.547192 3.283009 2.240125 21 O 2.687983 2.533236 2.779937 3.758173 2.381143 22 O 4.100207 3.880684 4.071369 5.175579 3.674751 23 H 4.313375 4.135343 4.042436 5.401427 4.118060 6 7 8 9 10 6 C 0.000000 7 H 1.307506 0.000000 8 C 1.513039 2.255407 0.000000 9 H 2.100020 2.601753 1.088729 0.000000 10 H 2.129477 3.184120 1.092535 1.759925 0.000000 11 C 2.566058 2.713383 1.526966 2.132375 2.168912 12 H 2.883186 3.087125 2.178319 3.052724 2.525639 13 H 3.490179 3.711449 2.157118 2.440321 2.508450 14 H 2.806710 2.420931 2.161209 2.479027 3.070082 15 C 2.588246 3.367127 3.074116 2.772449 3.200801 16 H 2.849308 3.612287 2.773980 2.177721 2.867338 17 H 2.850227 3.892404 3.341405 3.305647 3.138906 18 H 3.520007 4.083994 4.099688 3.673500 4.280056 19 O 2.287631 1.950845 2.969231 2.584454 3.796757 20 O 2.372223 1.286349 3.177310 3.110582 4.170223 21 O 1.376977 2.267755 2.478273 3.307151 2.618157 22 O 2.320108 3.080559 2.719829 3.773967 2.618179 23 H 2.797981 3.201338 3.390013 4.430184 3.483840 11 12 13 14 15 11 C 0.000000 12 H 1.086891 0.000000 13 H 1.089579 1.763519 0.000000 14 H 1.090203 1.769579 1.761295 0.000000 15 C 4.554619 5.153079 5.105481 4.839998 0.000000 16 H 4.205625 4.951253 4.548452 4.541941 1.087532 17 H 4.858611 5.284590 5.405876 5.328918 1.089473 18 H 5.537825 6.177850 6.078277 5.710705 1.089360 19 O 3.898378 4.615243 4.611696 3.619766 2.374440 20 O 3.617114 4.174180 4.479338 3.053600 3.572770 21 O 3.328218 3.198071 4.275364 3.730870 3.266315 22 O 3.050616 2.495983 3.899858 3.664454 4.423962 23 H 3.452589 2.755101 4.378225 3.856822 5.085313 16 17 18 19 20 16 H 0.000000 17 H 1.771340 0.000000 18 H 1.766007 1.766074 0.000000 19 O 2.585844 3.318987 2.691337 0.000000 20 O 3.811113 4.353922 3.995704 1.397223 0.000000 21 O 3.760496 3.089744 4.164883 3.455848 3.405412 22 O 4.698342 4.146836 5.415053 4.587760 4.354251 23 H 5.438993 4.880262 6.014008 4.921624 4.432357 21 22 23 21 O 0.000000 22 O 1.419615 0.000000 23 H 1.861424 0.963651 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946827 1.142152 -0.589359 2 1 0 -1.735020 2.141315 -0.213361 3 1 0 -1.673035 1.096058 -1.640308 4 1 0 -3.015909 0.953164 -0.500294 5 6 0 -1.202482 0.089170 0.222318 6 6 0 0.336076 0.132535 -0.034477 7 1 0 0.121123 -0.560266 -1.122316 8 6 0 1.226427 -0.726350 0.836659 9 1 0 0.590787 -1.504359 1.256177 10 1 0 1.593241 -0.117129 1.666075 11 6 0 2.386391 -1.403647 0.110452 12 1 0 3.091121 -0.678651 -0.288382 13 1 0 2.922463 -2.058646 0.796592 14 1 0 2.011316 -2.015656 -0.710100 15 6 0 -1.596869 0.143440 1.686749 16 1 0 -1.157401 -0.673593 2.254244 17 1 0 -1.269311 1.088926 2.117695 18 1 0 -2.680659 0.082875 1.778614 19 8 0 -1.491295 -1.226768 -0.249574 20 8 0 -0.855628 -1.311787 -1.490917 21 8 0 0.700544 1.445036 -0.235892 22 8 0 2.109857 1.615549 -0.227545 23 1 0 2.277163 1.805919 -1.157270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642645 1.0648518 0.9030451 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.3148772407 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2991331454 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006713 -0.001322 0.002139 Ang= 0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -537.128828694 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033652 0.000011931 -0.000017537 2 1 0.000005132 0.000009917 0.000002007 3 1 -0.000001718 -0.000006206 0.000014440 4 1 0.000004951 0.000000552 0.000021862 5 6 -0.000054119 -0.000105839 -0.000005248 6 6 -0.000036107 0.000522827 -0.000042504 7 1 -0.000123666 -0.000097287 -0.000112463 8 6 0.000009168 -0.000025087 0.000098571 9 1 -0.000009895 -0.000016452 -0.000065889 10 1 0.000002567 -0.000027337 -0.000002412 11 6 -0.000211010 -0.000103101 0.000037585 12 1 0.000175850 -0.000103685 -0.000016912 13 1 0.000071201 0.000094789 -0.000003950 14 1 0.000040213 0.000046570 0.000013212 15 6 0.000010551 -0.000005532 -0.000002679 16 1 0.000002568 0.000000100 0.000010963 17 1 -0.000014552 0.000006912 -0.000002970 18 1 0.000008818 -0.000020174 -0.000002206 19 8 0.000003706 0.000082876 0.000063893 20 8 0.000177724 0.000138499 0.000090785 21 8 -0.000365018 -0.000552996 -0.000018470 22 8 0.000252777 0.000004670 -0.000215835 23 1 0.000017207 0.000144053 0.000155756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552996 RMS 0.000127923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406322 RMS 0.000085644 Search for a saddle point. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08025 0.00140 0.00173 0.00267 0.00270 Eigenvalues --- 0.00454 0.00536 0.00811 0.01551 0.02772 Eigenvalues --- 0.03210 0.03557 0.03637 0.03758 0.04279 Eigenvalues --- 0.04390 0.04459 0.04520 0.04622 0.04657 Eigenvalues --- 0.05803 0.06487 0.07256 0.07507 0.09698 Eigenvalues --- 0.10670 0.11825 0.11976 0.12112 0.12295 Eigenvalues --- 0.13046 0.14022 0.14521 0.14836 0.15062 Eigenvalues --- 0.16049 0.16254 0.17471 0.18551 0.19389 Eigenvalues --- 0.21201 0.22241 0.24405 0.25455 0.26438 Eigenvalues --- 0.27439 0.28001 0.30264 0.31461 0.31865 Eigenvalues --- 0.32319 0.32856 0.33083 0.33196 0.33238 Eigenvalues --- 0.33367 0.33567 0.33677 0.34120 0.34199 Eigenvalues --- 0.34204 0.47687 0.49034 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73890 -0.59016 -0.13799 0.10947 -0.08420 D34 D35 D36 A39 R5 1 0.07685 0.07541 0.07503 -0.06504 0.06265 RFO step: Lambda0=3.429894888D-07 Lambda=-2.46988845D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094436 RMS(Int)= 0.00032649 Iteration 2 RMS(Cart)= 0.00030634 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 0.00001 0.00000 0.00000 0.00000 2.05674 R2 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R3 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 R4 2.87936 -0.00002 0.00000 -0.00001 -0.00001 2.87935 R5 2.94881 -0.00003 0.00000 0.00070 0.00070 2.94951 R6 2.86781 0.00000 0.00000 -0.00007 -0.00007 2.86774 R7 2.69760 -0.00012 0.00000 -0.00053 -0.00053 2.69708 R8 2.47083 -0.00001 0.00000 -0.00271 -0.00271 2.46812 R9 2.85923 0.00016 0.00000 0.00054 0.00054 2.85977 R10 2.60211 -0.00041 0.00000 -0.00209 -0.00209 2.60002 R11 2.43085 -0.00020 0.00000 0.00204 0.00204 2.43289 R12 2.05740 0.00000 0.00000 0.00007 0.00007 2.05747 R13 2.06459 -0.00001 0.00000 0.00005 0.00005 2.06464 R14 2.88555 0.00007 0.00000 -0.00019 -0.00019 2.88536 R15 2.05393 0.00005 0.00000 0.00006 0.00006 2.05399 R16 2.05901 -0.00003 0.00000 0.00001 0.00001 2.05902 R17 2.06019 -0.00005 0.00000 -0.00020 -0.00020 2.05999 R18 2.05514 0.00001 0.00000 -0.00003 -0.00003 2.05511 R19 2.05881 0.00000 0.00000 -0.00003 -0.00003 2.05878 R20 2.05859 -0.00001 0.00000 0.00003 0.00003 2.05862 R21 2.64037 0.00003 0.00000 -0.00007 -0.00007 2.64030 R22 2.68268 0.00029 0.00000 0.00251 0.00251 2.68520 R23 1.82104 -0.00011 0.00000 -0.00062 -0.00062 1.82041 A1 1.90066 0.00000 0.00000 0.00023 0.00023 1.90090 A2 1.89866 0.00000 0.00000 -0.00021 -0.00021 1.89845 A3 1.93406 0.00000 0.00000 0.00019 0.00019 1.93425 A4 1.89536 0.00001 0.00000 0.00015 0.00015 1.89551 A5 1.94194 -0.00001 0.00000 -0.00057 -0.00057 1.94138 A6 1.89230 -0.00002 0.00000 0.00021 0.00021 1.89251 A7 1.95497 -0.00002 0.00000 -0.00010 -0.00010 1.95487 A8 1.94162 0.00000 0.00000 -0.00013 -0.00013 1.94148 A9 1.94135 0.00002 0.00000 0.00005 0.00005 1.94140 A10 1.99769 0.00002 0.00000 0.00063 0.00063 1.99832 A11 1.74234 -0.00002 0.00000 -0.00032 -0.00032 1.74201 A12 1.87484 0.00000 0.00000 -0.00016 -0.00016 1.87468 A13 1.53088 0.00004 0.00000 0.00107 0.00107 1.53196 A14 2.05972 -0.00013 0.00000 -0.00212 -0.00212 2.05760 A15 1.88760 -0.00004 0.00000 -0.00038 -0.00038 1.88722 A16 1.84937 -0.00001 0.00000 -0.00026 -0.00026 1.84911 A17 2.01182 -0.00004 0.00000 0.00067 0.00067 2.01249 A18 2.05956 0.00014 0.00000 0.00104 0.00104 2.06060 A19 2.30878 -0.00005 0.00000 -0.00079 -0.00079 2.30799 A20 1.85870 -0.00011 0.00000 -0.00153 -0.00153 1.85717 A21 1.89455 -0.00007 0.00000 0.00050 0.00050 1.89504 A22 2.00974 0.00029 0.00000 0.00150 0.00150 2.01125 A23 1.87756 0.00006 0.00000 -0.00005 -0.00005 1.87751 A24 1.88578 -0.00010 0.00000 -0.00088 -0.00088 1.88490 A25 1.93193 -0.00008 0.00000 0.00029 0.00029 1.93222 A26 1.95110 0.00024 0.00000 0.00161 0.00161 1.95270 A27 1.91867 -0.00002 0.00000 -0.00062 -0.00062 1.91805 A28 1.92368 0.00001 0.00000 0.00023 0.00023 1.92391 A29 1.88921 -0.00016 0.00000 -0.00108 -0.00108 1.88813 A30 1.89794 -0.00010 0.00000 -0.00068 -0.00068 1.89726 A31 1.88155 0.00002 0.00000 0.00049 0.00049 1.88204 A32 1.95159 0.00001 0.00000 0.00072 0.00072 1.95232 A33 1.91198 0.00000 0.00000 0.00009 0.00009 1.91207 A34 1.91552 -0.00001 0.00000 -0.00072 -0.00072 1.91480 A35 1.90084 0.00000 0.00000 0.00007 0.00007 1.90090 A36 1.89258 -0.00001 0.00000 -0.00018 -0.00018 1.89240 A37 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A38 1.83148 -0.00003 0.00000 0.00023 0.00023 1.83170 A39 1.62615 0.00006 0.00000 0.00027 0.00027 1.62642 A40 1.95670 0.00033 0.00000 -0.00051 -0.00051 1.95619 A41 1.76238 0.00011 0.00000 -0.00276 -0.00276 1.75962 D1 -1.22502 -0.00001 0.00000 0.00581 0.00581 -1.21921 D2 1.03552 0.00000 0.00000 0.00648 0.00648 1.04200 D3 3.12490 0.00001 0.00000 0.00623 0.00623 3.13113 D4 0.89238 -0.00001 0.00000 0.00585 0.00585 0.89823 D5 -3.13026 0.00001 0.00000 0.00652 0.00652 -3.12374 D6 -1.04088 0.00002 0.00000 0.00627 0.00627 -1.03462 D7 2.97560 0.00000 0.00000 0.00582 0.00582 2.98143 D8 -1.04704 0.00001 0.00000 0.00650 0.00650 -1.04054 D9 1.04234 0.00002 0.00000 0.00624 0.00624 1.04858 D10 -1.41648 0.00000 0.00000 0.00006 0.00006 -1.41642 D11 3.00118 0.00001 0.00000 0.00002 0.00002 3.00121 D12 0.60601 -0.00003 0.00000 0.00109 0.00109 0.60710 D13 2.63569 0.00001 0.00000 -0.00022 -0.00022 2.63547 D14 0.77017 0.00001 0.00000 -0.00025 -0.00025 0.76991 D15 -1.62500 -0.00003 0.00000 0.00081 0.00081 -1.62419 D16 0.63959 0.00001 0.00000 -0.00009 -0.00009 0.63950 D17 -1.22593 0.00001 0.00000 -0.00013 -0.00013 -1.22606 D18 2.66208 -0.00002 0.00000 0.00094 0.00094 2.66302 D19 3.02997 0.00002 0.00000 0.01232 0.01232 3.04230 D20 -1.14422 0.00002 0.00000 0.01294 0.01294 -1.13128 D21 0.92898 0.00002 0.00000 0.01256 0.01256 0.94155 D22 -1.01543 0.00000 0.00000 0.01261 0.01261 -1.00281 D23 1.09356 0.00001 0.00000 0.01323 0.01323 1.10679 D24 -3.11642 0.00001 0.00000 0.01285 0.01285 -3.10356 D25 0.90151 -0.00001 0.00000 0.01244 0.01244 0.91395 D26 3.01050 0.00000 0.00000 0.01306 0.01306 3.02356 D27 -1.19948 0.00000 0.00000 0.01268 0.01268 -1.18680 D28 1.22849 0.00000 0.00000 0.00049 0.00049 1.22898 D29 -0.83770 0.00003 0.00000 0.00075 0.00075 -0.83695 D30 -2.92606 0.00001 0.00000 0.00025 0.00025 -2.92581 D31 -0.36360 0.00002 0.00000 0.00017 0.00017 -0.36343 D32 1.70498 -0.00010 0.00000 -0.00176 -0.00175 1.70322 D33 -2.26639 0.00005 0.00000 -0.00001 -0.00001 -2.26640 D34 0.35987 0.00001 0.00000 0.00755 0.00755 0.36742 D35 -1.65715 0.00003 0.00000 0.00815 0.00815 -1.64899 D36 2.44962 -0.00001 0.00000 0.00627 0.00627 2.45589 D37 -1.31627 0.00002 0.00000 0.00716 0.00716 -1.30912 D38 2.94989 0.00004 0.00000 0.00776 0.00776 2.95765 D39 0.77348 -0.00001 0.00000 0.00587 0.00587 0.77935 D40 2.68198 -0.00004 0.00000 0.00559 0.00559 2.68757 D41 0.66496 -0.00001 0.00000 0.00619 0.00619 0.67115 D42 -1.51146 -0.00006 0.00000 0.00431 0.00430 -1.50715 D43 2.94812 0.00001 0.00000 -0.00351 -0.00351 2.94461 D44 -1.65573 0.00002 0.00000 -0.00220 -0.00220 -1.65792 D45 0.55288 0.00010 0.00000 -0.00089 -0.00089 0.55199 D46 -0.11462 -0.00001 0.00000 0.00021 0.00021 -0.11441 D47 1.12010 0.00007 0.00000 -0.00309 -0.00309 1.11701 D48 -3.06454 0.00001 0.00000 -0.00382 -0.00382 -3.06836 D49 -0.99290 0.00002 0.00000 -0.00346 -0.00346 -0.99636 D50 -3.08834 0.00004 0.00000 -0.00472 -0.00472 -3.09306 D51 -0.98979 -0.00002 0.00000 -0.00546 -0.00546 -0.99525 D52 1.08185 -0.00001 0.00000 -0.00509 -0.00509 1.07675 D53 -1.03666 0.00000 0.00000 -0.00514 -0.00514 -1.04181 D54 1.06189 -0.00006 0.00000 -0.00588 -0.00588 1.05601 D55 3.13353 -0.00004 0.00000 -0.00552 -0.00552 3.12801 D56 0.59087 0.00002 0.00000 -0.00021 -0.00021 0.59066 D57 1.91126 0.00031 0.00000 0.06555 0.06555 1.97682 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.093797 0.001800 NO RMS Displacement 0.010945 0.001200 NO Predicted change in Energy=-1.226228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951360 1.173139 -0.535513 2 1 0 -1.748229 2.156820 -0.116373 3 1 0 -1.670528 1.172748 -1.585608 4 1 0 -3.019811 0.974330 -0.461437 5 6 0 -1.205403 0.091212 0.235591 6 6 0 0.335539 0.159992 -0.002955 7 1 0 0.139650 -0.483994 -1.122211 8 6 0 1.222763 -0.730731 0.839419 9 1 0 0.588969 -1.535309 1.208707 10 1 0 1.568532 -0.159736 1.704343 11 6 0 2.402029 -1.360028 0.101425 12 1 0 3.104309 -0.610327 -0.253756 13 1 0 2.936128 -2.038347 0.766122 14 1 0 2.047453 -1.938831 -0.751558 15 6 0 -1.615849 0.075222 1.696485 16 1 0 -1.165061 -0.755351 2.234664 17 1 0 -1.313798 1.008578 2.170330 18 1 0 -2.699013 -0.012311 1.772857 19 8 0 -1.476552 -1.204289 -0.298397 20 8 0 -0.826817 -1.227591 -1.535098 21 8 0 0.689012 1.482649 -0.139521 22 8 0 2.097693 1.665512 -0.103957 23 1 0 2.264814 1.958622 -1.006258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088379 0.000000 3 H 1.086999 1.770053 0.000000 4 H 1.089311 1.770387 1.767397 0.000000 5 C 1.523686 2.164550 2.168600 2.134905 0.000000 6 C 2.557341 2.888300 2.748594 3.483062 1.560813 7 H 2.731780 3.398484 2.497253 3.541965 1.995910 8 C 3.948445 4.251857 4.227898 4.753829 2.633665 9 H 4.102593 4.566197 4.499677 4.702230 2.610039 10 H 4.379858 4.436479 4.805289 5.199000 3.148798 11 C 5.076871 5.444291 5.083970 5.929788 3.890716 12 H 5.368419 5.587764 5.268041 6.329227 4.393773 13 H 5.991280 6.349916 6.087942 6.786482 4.687086 14 H 5.071641 5.620056 4.919446 5.852166 3.959371 15 C 2.509942 2.763518 3.461169 2.726928 1.517542 16 H 3.465721 3.787902 4.309007 3.701466 2.171310 17 H 2.784807 2.595419 3.776410 3.136535 2.143950 18 H 2.700528 3.029573 3.706944 2.463421 2.145874 19 O 2.435945 3.376980 2.710137 2.674810 1.427231 20 O 2.833244 3.783652 2.544803 3.287921 2.240070 21 O 2.687781 2.528871 2.784714 3.757311 2.380255 22 O 4.101646 3.877197 4.078921 5.176328 3.674801 23 H 4.314476 4.115300 4.054647 5.403047 4.131805 6 7 8 9 10 6 C 0.000000 7 H 1.306072 0.000000 8 C 1.513324 2.254330 0.000000 9 H 2.099142 2.596215 1.088767 0.000000 10 H 2.130110 3.183749 1.092559 1.759943 0.000000 11 C 2.567438 2.717183 1.526865 2.131662 2.169047 12 H 2.884854 3.091825 2.179391 3.053085 2.528991 13 H 3.491022 3.715118 2.156583 2.440919 2.505945 14 H 2.810003 2.427684 2.161210 2.476418 3.070178 15 C 2.589053 3.367424 3.072758 2.773619 3.193047 16 H 2.845451 3.611719 2.765686 2.176591 2.847548 17 H 2.857198 3.896294 3.351218 3.319127 3.144826 18 H 3.520185 4.081900 4.094846 3.667236 4.270641 19 O 2.287405 1.951820 2.967353 2.578239 3.791385 20 O 2.371481 1.287428 3.175844 3.102839 4.167973 21 O 1.375869 2.266089 2.478359 3.306932 2.621225 22 O 2.319910 3.080771 2.719824 3.774201 2.623260 23 H 2.822019 3.239775 3.424180 4.463416 3.509930 11 12 13 14 15 11 C 0.000000 12 H 1.086924 0.000000 13 H 1.089587 1.762860 0.000000 14 H 1.090099 1.769088 1.761533 0.000000 15 C 4.554943 5.152990 5.104238 4.844492 0.000000 16 H 4.200057 4.943763 4.541195 4.542950 1.087518 17 H 4.868063 5.293082 5.414557 5.340661 1.089457 18 H 5.534497 6.176029 6.072327 5.710788 1.089376 19 O 3.902244 4.619424 4.615258 3.628157 2.374048 20 O 3.622320 4.180503 4.484719 3.062880 3.572537 21 O 3.327656 3.198008 4.274006 3.731819 3.265602 22 O 3.047737 2.493023 3.895970 3.662404 4.422783 23 H 3.501318 2.805443 4.423545 3.911810 5.090340 16 17 18 19 20 16 H 0.000000 17 H 1.771357 0.000000 18 H 1.765894 1.766074 0.000000 19 O 2.591326 3.319319 2.684272 0.000000 20 O 3.814253 4.355204 3.990563 1.397186 0.000000 21 O 3.752730 3.093769 4.167831 3.454641 3.404522 22 O 4.687781 4.152375 5.417187 4.587897 4.355568 23 H 5.443644 4.878500 6.020601 4.950040 4.470996 21 22 23 21 O 0.000000 22 O 1.420945 0.000000 23 H 1.860359 0.963322 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946869 1.144550 -0.585777 2 1 0 -1.728543 2.143419 -0.212733 3 1 0 -1.679313 1.095194 -1.638176 4 1 0 -3.016256 0.960562 -0.490068 5 6 0 -1.202224 0.089539 0.222972 6 6 0 0.336205 0.131397 -0.037067 7 1 0 0.119728 -0.558851 -1.124504 8 6 0 1.224930 -0.730988 0.832765 9 1 0 0.587744 -1.511833 1.244698 10 1 0 1.587325 -0.126387 1.667519 11 6 0 2.388382 -1.404513 0.108844 12 1 0 3.093670 -0.678601 -0.287420 13 1 0 2.923935 -2.058728 0.796146 14 1 0 2.017253 -2.016297 -0.713531 15 6 0 -1.594365 0.141894 1.688037 16 1 0 -1.145246 -0.669073 2.256651 17 1 0 -1.276951 1.091831 2.116737 18 1 0 -2.677310 0.069327 1.781332 19 8 0 -1.493159 -1.225138 -0.250283 20 8 0 -0.859331 -1.309479 -1.492571 21 8 0 0.701276 1.442968 -0.235863 22 8 0 2.112070 1.612204 -0.225478 23 1 0 2.270758 1.863732 -1.141742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644779 1.0643748 0.9025617 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2610697450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2453582030 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000970 -0.000290 0.000170 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -537.128841516 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009011 -0.000009659 -0.000001968 2 1 -0.000007124 0.000000531 0.000006310 3 1 0.000004376 0.000005170 -0.000000623 4 1 0.000000570 -0.000002247 -0.000007202 5 6 0.000024865 0.000012048 -0.000014999 6 6 -0.000002934 -0.000019360 0.000060212 7 1 0.000016555 0.000019265 -0.000005843 8 6 -0.000015221 0.000003603 0.000002007 9 1 0.000009195 0.000011932 0.000015702 10 1 0.000005462 0.000016607 0.000006097 11 6 0.000041265 0.000010090 -0.000010681 12 1 -0.000002912 -0.000005864 0.000002837 13 1 -0.000013322 -0.000016862 -0.000007788 14 1 -0.000011712 -0.000003515 -0.000013057 15 6 0.000000716 0.000007286 -0.000000079 16 1 -0.000002684 -0.000009094 -0.000006028 17 1 0.000014862 -0.000008262 0.000004258 18 1 -0.000002250 0.000012369 0.000001573 19 8 0.000015084 -0.000005646 -0.000028694 20 8 -0.000033418 -0.000027659 0.000006879 21 8 0.000195742 0.000066554 -0.000007200 22 8 -0.000207753 -0.000093427 0.000001859 23 1 -0.000020348 0.000036139 -0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207753 RMS 0.000039929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232836 RMS 0.000024470 Search for a saddle point. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08029 0.00140 0.00188 0.00267 0.00278 Eigenvalues --- 0.00415 0.00539 0.00794 0.01552 0.02773 Eigenvalues --- 0.03211 0.03558 0.03637 0.03759 0.04279 Eigenvalues --- 0.04390 0.04459 0.04520 0.04622 0.04657 Eigenvalues --- 0.05804 0.06487 0.07256 0.07507 0.09700 Eigenvalues --- 0.10671 0.11826 0.11976 0.12112 0.12295 Eigenvalues --- 0.13046 0.14023 0.14521 0.14836 0.15062 Eigenvalues --- 0.16049 0.16255 0.17467 0.18551 0.19389 Eigenvalues --- 0.21200 0.22241 0.24408 0.25455 0.26438 Eigenvalues --- 0.27440 0.28009 0.30269 0.31471 0.31865 Eigenvalues --- 0.32319 0.32856 0.33083 0.33196 0.33238 Eigenvalues --- 0.33367 0.33567 0.33677 0.34120 0.34200 Eigenvalues --- 0.34206 0.47679 0.49038 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73916 -0.58979 -0.13817 0.10954 -0.08417 D34 D35 D36 A39 R5 1 0.07688 0.07548 0.07505 -0.06529 0.06268 RFO step: Lambda0=8.574738558D-10 Lambda=-1.65270633D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276590 RMS(Int)= 0.00001593 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00000 0.00000 0.00002 0.00002 2.05676 R2 2.05413 0.00000 0.00000 0.00001 0.00001 2.05414 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.87935 0.00000 0.00000 0.00005 0.00005 2.87940 R5 2.94951 -0.00003 0.00000 -0.00027 -0.00027 2.94924 R6 2.86774 -0.00001 0.00000 0.00000 0.00000 2.86774 R7 2.69708 0.00002 0.00000 0.00001 0.00001 2.69709 R8 2.46812 0.00002 0.00000 0.00000 0.00000 2.46812 R9 2.85977 0.00000 0.00000 -0.00001 -0.00001 2.85976 R10 2.60002 0.00000 0.00000 0.00009 0.00009 2.60011 R11 2.43289 0.00003 0.00000 0.00014 0.00014 2.43303 R12 2.05747 -0.00001 0.00000 -0.00004 -0.00004 2.05743 R13 2.06464 0.00002 0.00000 0.00002 0.00002 2.06466 R14 2.88536 0.00003 0.00000 0.00013 0.00013 2.88549 R15 2.05399 -0.00001 0.00000 -0.00004 -0.00004 2.05395 R16 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R17 2.05999 0.00001 0.00000 0.00004 0.00004 2.06003 R18 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R19 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.64030 -0.00003 0.00000 0.00000 0.00000 2.64030 R22 2.68520 -0.00023 0.00000 -0.00083 -0.00083 2.68437 R23 1.82041 0.00001 0.00000 -0.00008 -0.00008 1.82034 A1 1.90090 0.00000 0.00000 0.00003 0.00003 1.90093 A2 1.89845 0.00000 0.00000 -0.00001 -0.00001 1.89844 A3 1.93425 0.00000 0.00000 0.00001 0.00001 1.93426 A4 1.89551 0.00000 0.00000 -0.00006 -0.00006 1.89545 A5 1.94138 0.00000 0.00000 0.00007 0.00007 1.94145 A6 1.89251 0.00000 0.00000 -0.00005 -0.00005 1.89245 A7 1.95487 0.00000 0.00000 -0.00002 -0.00002 1.95485 A8 1.94148 0.00001 0.00000 0.00003 0.00003 1.94152 A9 1.94140 -0.00001 0.00000 -0.00008 -0.00008 1.94132 A10 1.99832 -0.00001 0.00000 -0.00004 -0.00004 1.99828 A11 1.74201 0.00001 0.00000 0.00008 0.00008 1.74209 A12 1.87468 0.00000 0.00000 0.00004 0.00004 1.87472 A13 1.53196 -0.00001 0.00000 0.00005 0.00005 1.53201 A14 2.05760 0.00002 0.00000 0.00060 0.00060 2.05820 A15 1.88722 -0.00001 0.00000 0.00000 0.00000 1.88722 A16 1.84911 0.00000 0.00000 0.00009 0.00009 1.84921 A17 2.01249 0.00000 0.00000 -0.00019 -0.00019 2.01230 A18 2.06060 -0.00001 0.00000 -0.00042 -0.00042 2.06018 A19 2.30799 0.00000 0.00000 -0.00004 -0.00004 2.30795 A20 1.85717 0.00001 0.00000 0.00036 0.00036 1.85753 A21 1.89504 0.00000 0.00000 0.00004 0.00004 1.89509 A22 2.01125 -0.00002 0.00000 -0.00052 -0.00052 2.01073 A23 1.87751 -0.00001 0.00000 -0.00008 -0.00008 1.87742 A24 1.88490 0.00000 0.00000 0.00014 0.00014 1.88504 A25 1.93222 0.00001 0.00000 0.00009 0.00009 1.93231 A26 1.95270 0.00001 0.00000 -0.00025 -0.00025 1.95245 A27 1.91805 0.00000 0.00000 0.00010 0.00010 1.91815 A28 1.92391 -0.00001 0.00000 -0.00024 -0.00024 1.92367 A29 1.88813 0.00000 0.00000 0.00044 0.00044 1.88857 A30 1.89726 0.00000 0.00000 0.00000 0.00000 1.89726 A31 1.88204 0.00000 0.00000 -0.00003 -0.00003 1.88201 A32 1.95232 -0.00001 0.00000 -0.00021 -0.00021 1.95210 A33 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A34 1.91480 0.00000 0.00000 0.00018 0.00018 1.91499 A35 1.90090 0.00000 0.00000 -0.00003 -0.00003 1.90087 A36 1.89240 0.00000 0.00000 0.00004 0.00004 1.89244 A37 1.89021 0.00000 0.00000 0.00003 0.00003 1.89024 A38 1.83170 0.00001 0.00000 0.00000 0.00000 1.83170 A39 1.62642 -0.00001 0.00000 -0.00005 -0.00005 1.62636 A40 1.95619 -0.00005 0.00000 -0.00057 -0.00057 1.95562 A41 1.75962 -0.00003 0.00000 -0.00046 -0.00046 1.75916 D1 -1.21921 0.00000 0.00000 -0.00147 -0.00147 -1.22068 D2 1.04200 -0.00001 0.00000 -0.00152 -0.00152 1.04049 D3 3.13113 -0.00001 0.00000 -0.00150 -0.00150 3.12963 D4 0.89823 0.00000 0.00000 -0.00137 -0.00137 0.89686 D5 -3.12374 -0.00001 0.00000 -0.00142 -0.00142 -3.12516 D6 -1.03462 -0.00001 0.00000 -0.00140 -0.00140 -1.03602 D7 2.98143 0.00000 0.00000 -0.00143 -0.00143 2.97999 D8 -1.04054 -0.00001 0.00000 -0.00148 -0.00148 -1.04202 D9 1.04858 -0.00001 0.00000 -0.00147 -0.00147 1.04712 D10 -1.41642 0.00000 0.00000 0.00002 0.00002 -1.41640 D11 3.00121 0.00000 0.00000 -0.00019 -0.00019 3.00102 D12 0.60710 0.00000 0.00000 -0.00016 -0.00016 0.60694 D13 2.63547 0.00000 0.00000 0.00003 0.00003 2.63550 D14 0.76991 0.00000 0.00000 -0.00018 -0.00018 0.76974 D15 -1.62419 0.00000 0.00000 -0.00015 -0.00015 -1.62434 D16 0.63950 0.00000 0.00000 -0.00004 -0.00004 0.63946 D17 -1.22606 0.00000 0.00000 -0.00025 -0.00025 -1.22631 D18 2.66302 0.00000 0.00000 -0.00022 -0.00022 2.66280 D19 3.04230 -0.00001 0.00000 -0.00247 -0.00247 3.03983 D20 -1.13128 -0.00001 0.00000 -0.00265 -0.00265 -1.13394 D21 0.94155 -0.00001 0.00000 -0.00251 -0.00251 0.93904 D22 -1.00281 -0.00001 0.00000 -0.00251 -0.00251 -1.00532 D23 1.10679 -0.00001 0.00000 -0.00269 -0.00269 1.10410 D24 -3.10356 -0.00001 0.00000 -0.00255 -0.00255 -3.10611 D25 0.91395 0.00000 0.00000 -0.00242 -0.00242 0.91153 D26 3.02356 -0.00001 0.00000 -0.00260 -0.00260 3.02096 D27 -1.18680 -0.00001 0.00000 -0.00246 -0.00246 -1.18925 D28 1.22898 -0.00001 0.00000 -0.00003 -0.00003 1.22895 D29 -0.83695 -0.00001 0.00000 -0.00002 -0.00002 -0.83696 D30 -2.92581 0.00000 0.00000 -0.00002 -0.00002 -2.92582 D31 -0.36343 -0.00001 0.00000 0.00012 0.00012 -0.36331 D32 1.70322 0.00001 0.00000 0.00077 0.00077 1.70399 D33 -2.26640 0.00001 0.00000 0.00012 0.00012 -2.26628 D34 0.36742 -0.00001 0.00000 -0.00238 -0.00238 0.36504 D35 -1.64899 -0.00001 0.00000 -0.00249 -0.00249 -1.65148 D36 2.45589 -0.00001 0.00000 -0.00226 -0.00226 2.45363 D37 -1.30912 -0.00001 0.00000 -0.00269 -0.00269 -1.31181 D38 2.95765 0.00000 0.00000 -0.00281 -0.00281 2.95485 D39 0.77935 -0.00001 0.00000 -0.00258 -0.00258 0.77677 D40 2.68757 -0.00001 0.00000 -0.00216 -0.00216 2.68540 D41 0.67115 -0.00001 0.00000 -0.00227 -0.00227 0.66888 D42 -1.50715 -0.00001 0.00000 -0.00204 -0.00204 -1.50920 D43 2.94461 0.00003 0.00000 -0.00009 -0.00009 2.94453 D44 -1.65792 0.00001 0.00000 -0.00010 -0.00010 -1.65802 D45 0.55199 0.00001 0.00000 -0.00057 -0.00057 0.55143 D46 -0.11441 0.00001 0.00000 -0.00012 -0.00012 -0.11453 D47 1.11701 0.00000 0.00000 -0.00060 -0.00060 1.11641 D48 -3.06836 0.00001 0.00000 -0.00014 -0.00014 -3.06850 D49 -0.99636 0.00000 0.00000 -0.00026 -0.00026 -0.99662 D50 -3.09306 0.00000 0.00000 -0.00036 -0.00036 -3.09342 D51 -0.99525 0.00001 0.00000 0.00009 0.00009 -0.99516 D52 1.07675 0.00000 0.00000 -0.00003 -0.00003 1.07673 D53 -1.04181 0.00000 0.00000 -0.00033 -0.00033 -1.04213 D54 1.05601 0.00001 0.00000 0.00013 0.00013 1.05614 D55 3.12801 0.00000 0.00000 0.00001 0.00001 3.12802 D56 0.59066 -0.00001 0.00000 0.00000 0.00000 0.59066 D57 1.97682 0.00006 0.00000 0.01468 0.01468 1.99150 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.021203 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-8.259242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950859 1.172523 -0.536221 2 1 0 -1.748979 2.156221 -0.116492 3 1 0 -1.668781 1.172678 -1.585987 4 1 0 -3.019252 0.972909 -0.463544 5 6 0 -1.205131 0.090846 0.235504 6 6 0 0.335730 0.159498 -0.002664 7 1 0 0.140169 -0.484884 -1.121749 8 6 0 1.223474 -0.730410 0.840013 9 1 0 0.589861 -1.533847 1.212018 10 1 0 1.571238 -0.158068 1.703262 11 6 0 2.400928 -1.361720 0.100706 12 1 0 3.102585 -0.612848 -0.257383 13 1 0 2.935971 -2.039306 0.765390 14 1 0 2.044034 -1.941751 -0.750503 15 6 0 -1.615878 0.075431 1.696321 16 1 0 -1.167101 -0.756462 2.234150 17 1 0 -1.311478 1.007841 2.170536 18 1 0 -2.699254 -0.009445 1.772673 19 8 0 -1.476291 -1.204812 -0.298115 20 8 0 -0.826310 -1.228574 -1.534678 21 8 0 0.689243 1.482132 -0.139860 22 8 0 2.097574 1.664185 -0.103838 23 1 0 2.262979 1.969842 -1.002239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088389 0.000000 3 H 1.087004 1.770086 0.000000 4 H 1.089308 1.770387 1.767359 0.000000 5 C 1.523711 2.164590 2.168677 2.134887 0.000000 6 C 2.557224 2.888922 2.748001 3.482809 1.560670 7 H 2.731710 3.399244 2.497064 3.541234 1.995854 8 C 3.948616 4.252413 4.227571 4.754081 2.634012 9 H 4.103174 4.566368 4.500619 4.702875 2.610594 10 H 4.380745 4.437486 4.804973 5.200650 3.150317 11 C 5.076034 5.444705 5.082385 5.928510 3.889959 12 H 5.366805 5.587957 5.264905 6.327244 4.392555 13 H 5.990922 6.350506 6.086835 6.785898 4.686902 14 H 5.069891 5.619812 4.917590 5.849313 3.957364 15 C 2.509994 2.762915 3.461256 2.727626 1.517543 16 H 3.465576 3.787852 4.308910 3.701181 2.171166 17 H 2.786120 2.596283 3.777076 3.139442 2.143954 18 H 2.699655 3.026893 3.706735 2.463349 2.146008 19 O 2.435904 3.376964 2.710742 2.674054 1.427236 20 O 2.833160 3.784100 2.545271 3.286770 2.240071 21 O 2.687583 2.529796 2.783401 3.757262 2.380174 22 O 4.101037 3.877916 4.077226 5.175825 3.674019 23 H 4.313852 4.112795 4.054006 5.402410 4.134056 6 7 8 9 10 6 C 0.000000 7 H 1.306072 0.000000 8 C 1.513318 2.254406 0.000000 9 H 2.099394 2.597887 1.088745 0.000000 10 H 2.130144 3.183623 1.092572 1.759883 0.000000 11 C 2.567067 2.715561 1.526933 2.131809 2.169182 12 H 2.883901 3.088594 2.179256 3.053058 2.529027 13 H 3.490831 3.714032 2.156716 2.441147 2.506223 14 H 2.809415 2.425899 2.161112 2.476387 3.070183 15 C 2.588898 3.367369 3.073202 2.773015 3.195666 16 H 2.846194 3.611754 2.767517 2.176234 2.852791 17 H 2.855832 3.895465 3.349297 3.315724 3.144478 18 H 3.520155 4.082407 4.096028 3.668298 4.273641 19 O 2.287368 1.951822 2.968017 2.580261 3.793233 20 O 2.371529 1.287504 3.176309 3.105330 4.168750 21 O 1.375919 2.265997 2.478083 3.306596 2.620166 22 O 2.319141 3.079948 2.718270 3.772544 2.619780 23 H 2.826797 3.247504 3.430134 4.469686 3.510875 11 12 13 14 15 11 C 0.000000 12 H 1.086903 0.000000 13 H 1.089587 1.763124 0.000000 14 H 1.090122 1.769091 1.761534 0.000000 15 C 4.554792 5.153114 5.104712 4.842616 0.000000 16 H 4.201042 4.945562 4.542923 4.541415 1.087523 17 H 4.866310 5.292010 5.412981 5.337792 1.089462 18 H 5.534978 6.176290 6.073773 5.709553 1.089375 19 O 3.900834 4.617162 4.614703 3.624972 2.374086 20 O 3.620397 4.176939 4.483565 3.059808 3.572563 21 O 3.327947 3.197964 4.274083 3.732468 3.265570 22 O 3.047944 2.493692 3.895422 3.663853 4.422041 23 H 3.512096 2.816032 4.432911 3.925795 5.090830 16 17 18 19 20 16 H 0.000000 17 H 1.771344 0.000000 18 H 1.765924 1.766095 0.000000 19 O 2.590170 3.319222 2.685647 0.000000 20 O 3.813540 4.354946 3.991587 1.397186 0.000000 21 O 3.754096 3.092857 4.167073 3.454598 3.404459 22 O 4.688691 4.150326 5.415893 4.587090 4.354820 23 H 5.447238 4.875314 6.020089 4.955437 4.478511 21 22 23 21 O 0.000000 22 O 1.420507 0.000000 23 H 1.859625 0.963281 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946559 1.144189 -0.586560 2 1 0 -1.729488 2.143184 -0.213090 3 1 0 -1.677800 1.095216 -1.638676 4 1 0 -3.015902 0.959316 -0.492127 5 6 0 -1.202053 0.089615 0.222935 6 6 0 0.336284 0.131373 -0.036808 7 1 0 0.120098 -0.559454 -1.123935 8 6 0 1.225616 -0.730017 0.833380 9 1 0 0.588703 -1.509557 1.248138 10 1 0 1.590021 -0.124016 1.666257 11 6 0 2.387203 -1.405671 0.108307 12 1 0 3.091777 -0.680751 -0.290974 13 1 0 2.923765 -2.059034 0.795633 14 1 0 2.013743 -2.018728 -0.712092 15 6 0 -1.594415 0.142776 1.687914 16 1 0 -1.147267 -0.669396 2.256371 17 1 0 -1.274664 1.091841 2.116823 18 1 0 -2.677537 0.072842 1.781144 19 8 0 -1.492976 -1.225289 -0.249711 20 8 0 -0.858969 -1.310270 -1.491863 21 8 0 0.701332 1.442872 -0.236468 22 8 0 2.111768 1.611371 -0.225689 23 1 0 2.268859 1.875477 -1.138641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642553 1.0647167 0.9026851 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2843338709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2686269794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000017 0.000023 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(UwB97XD) = -537.128842465 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002960 -0.000004579 -0.000002736 2 1 -0.000003502 -0.000001055 0.000004297 3 1 0.000003492 0.000004273 0.000003270 4 1 -0.000000149 -0.000002361 -0.000000257 5 6 -0.000007701 -0.000004240 -0.000006628 6 6 0.000006792 0.000055532 0.000000539 7 1 -0.000005541 0.000007266 -0.000013968 8 6 -0.000006570 -0.000011346 0.000010229 9 1 -0.000000196 0.000001304 0.000004188 10 1 0.000003186 0.000002319 -0.000006417 11 6 -0.000018629 -0.000005427 0.000001618 12 1 0.000019975 -0.000009445 0.000000264 13 1 0.000003220 0.000003744 -0.000005028 14 1 0.000004006 0.000006883 -0.000003032 15 6 0.000004563 0.000003103 0.000001357 16 1 -0.000006072 -0.000005663 -0.000000837 17 1 0.000007089 -0.000004382 0.000003072 18 1 0.000000637 0.000006399 0.000000701 19 8 0.000010612 -0.000005336 0.000004459 20 8 -0.000002975 -0.000007035 -0.000002583 21 8 -0.000103954 -0.000047309 0.000018675 22 8 0.000098704 0.000007265 -0.000009976 23 1 -0.000004027 0.000010090 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103954 RMS 0.000020446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096471 RMS 0.000011225 Search for a saddle point. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08032 0.00122 0.00188 0.00267 0.00296 Eigenvalues --- 0.00324 0.00540 0.00716 0.01553 0.02773 Eigenvalues --- 0.03211 0.03561 0.03636 0.03760 0.04279 Eigenvalues --- 0.04391 0.04459 0.04522 0.04622 0.04658 Eigenvalues --- 0.05805 0.06487 0.07256 0.07507 0.09701 Eigenvalues --- 0.10671 0.11827 0.11977 0.12113 0.12295 Eigenvalues --- 0.13049 0.14024 0.14522 0.14840 0.15062 Eigenvalues --- 0.16048 0.16257 0.17458 0.18552 0.19392 Eigenvalues --- 0.21202 0.22245 0.24412 0.25455 0.26441 Eigenvalues --- 0.27440 0.28015 0.30274 0.31479 0.31878 Eigenvalues --- 0.32321 0.32856 0.33083 0.33197 0.33238 Eigenvalues --- 0.33367 0.33567 0.33677 0.34120 0.34200 Eigenvalues --- 0.34208 0.47686 0.49043 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73926 -0.58959 -0.13821 0.10952 -0.08414 D34 D35 D36 A39 R5 1 0.07725 0.07587 0.07543 -0.06534 0.06275 RFO step: Lambda0=4.301943385D-10 Lambda=-4.71954623D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162997 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00000 0.00000 0.00002 0.00002 2.05677 R2 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R3 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R4 2.87940 0.00000 0.00000 0.00000 0.00000 2.87940 R5 2.94924 0.00000 0.00000 0.00001 0.00001 2.94925 R6 2.86774 0.00000 0.00000 0.00002 0.00002 2.86776 R7 2.69709 0.00000 0.00000 -0.00005 -0.00005 2.69703 R8 2.46812 0.00001 0.00000 0.00002 0.00002 2.46814 R9 2.85976 0.00002 0.00000 0.00012 0.00012 2.85988 R10 2.60011 -0.00003 0.00000 -0.00026 -0.00026 2.59985 R11 2.43303 0.00000 0.00000 0.00003 0.00003 2.43306 R12 2.05743 0.00000 0.00000 -0.00001 -0.00001 2.05742 R13 2.06466 0.00000 0.00000 -0.00001 -0.00001 2.06465 R14 2.88549 0.00001 0.00000 -0.00001 -0.00001 2.88548 R15 2.05395 0.00001 0.00000 0.00002 0.00002 2.05397 R16 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R17 2.06003 0.00000 0.00000 -0.00002 -0.00002 2.06001 R18 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R19 2.05879 0.00000 0.00000 0.00001 0.00001 2.05879 R20 2.05862 0.00000 0.00000 -0.00001 -0.00001 2.05861 R21 2.64030 0.00000 0.00000 0.00004 0.00004 2.64034 R22 2.68437 0.00010 0.00000 0.00070 0.00070 2.68506 R23 1.82034 0.00000 0.00000 -0.00002 -0.00002 1.82032 A1 1.90093 0.00000 0.00000 0.00000 0.00000 1.90092 A2 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A3 1.93426 0.00000 0.00000 -0.00007 -0.00007 1.93419 A4 1.89545 0.00000 0.00000 0.00001 0.00001 1.89545 A5 1.94145 0.00000 0.00000 0.00012 0.00012 1.94157 A6 1.89245 0.00000 0.00000 -0.00005 -0.00005 1.89240 A7 1.95485 0.00000 0.00000 -0.00004 -0.00004 1.95481 A8 1.94152 0.00000 0.00000 0.00000 0.00000 1.94151 A9 1.94132 0.00000 0.00000 0.00006 0.00006 1.94138 A10 1.99828 0.00000 0.00000 -0.00004 -0.00004 1.99824 A11 1.74209 0.00000 0.00000 -0.00003 -0.00003 1.74205 A12 1.87472 0.00000 0.00000 0.00007 0.00007 1.87479 A13 1.53201 0.00000 0.00000 -0.00001 -0.00001 1.53200 A14 2.05820 -0.00001 0.00000 -0.00004 -0.00004 2.05816 A15 1.88722 0.00000 0.00000 0.00000 0.00000 1.88722 A16 1.84921 0.00000 0.00000 0.00014 0.00014 1.84935 A17 2.01230 0.00000 0.00000 0.00009 0.00009 2.01239 A18 2.06018 0.00001 0.00000 -0.00013 -0.00013 2.06005 A19 2.30795 0.00000 0.00000 -0.00006 -0.00006 2.30790 A20 1.85753 -0.00001 0.00000 0.00014 0.00014 1.85767 A21 1.89509 -0.00001 0.00000 -0.00015 -0.00015 1.89494 A22 2.01073 0.00002 0.00000 0.00003 0.00003 2.01076 A23 1.87742 0.00000 0.00000 -0.00001 -0.00001 1.87742 A24 1.88504 -0.00001 0.00000 0.00005 0.00005 1.88510 A25 1.93231 -0.00001 0.00000 -0.00007 -0.00007 1.93224 A26 1.95245 0.00002 0.00000 0.00006 0.00006 1.95251 A27 1.91815 0.00000 0.00000 -0.00001 -0.00001 1.91814 A28 1.92367 0.00000 0.00000 0.00003 0.00003 1.92370 A29 1.88857 -0.00002 0.00000 -0.00004 -0.00004 1.88852 A30 1.89726 -0.00001 0.00000 -0.00007 -0.00007 1.89719 A31 1.88201 0.00000 0.00000 0.00003 0.00003 1.88205 A32 1.95210 0.00000 0.00000 -0.00012 -0.00012 1.95198 A33 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A34 1.91499 0.00000 0.00000 0.00013 0.00013 1.91512 A35 1.90087 0.00000 0.00000 -0.00001 -0.00001 1.90086 A36 1.89244 0.00000 0.00000 0.00000 0.00000 1.89244 A37 1.89024 0.00000 0.00000 -0.00001 -0.00001 1.89024 A38 1.83170 0.00000 0.00000 -0.00006 -0.00006 1.83164 A39 1.62636 0.00000 0.00000 -0.00001 -0.00001 1.62635 A40 1.95562 0.00002 0.00000 -0.00032 -0.00032 1.95530 A41 1.75916 -0.00001 0.00000 -0.00046 -0.00046 1.75871 D1 -1.22068 0.00000 0.00000 -0.00167 -0.00167 -1.22235 D2 1.04049 0.00000 0.00000 -0.00176 -0.00176 1.03873 D3 3.12963 0.00000 0.00000 -0.00163 -0.00163 3.12800 D4 0.89686 0.00000 0.00000 -0.00164 -0.00164 0.89522 D5 -3.12516 0.00000 0.00000 -0.00173 -0.00173 -3.12688 D6 -1.03602 0.00000 0.00000 -0.00160 -0.00160 -1.03762 D7 2.97999 0.00000 0.00000 -0.00159 -0.00159 2.97840 D8 -1.04202 0.00000 0.00000 -0.00168 -0.00168 -1.04371 D9 1.04712 0.00000 0.00000 -0.00156 -0.00156 1.04556 D10 -1.41640 0.00000 0.00000 0.00011 0.00011 -1.41629 D11 3.00102 0.00000 0.00000 -0.00004 -0.00004 3.00097 D12 0.60694 0.00000 0.00000 0.00020 0.00020 0.60714 D13 2.63550 0.00000 0.00000 0.00018 0.00018 2.63569 D14 0.76974 0.00000 0.00000 0.00003 0.00003 0.76977 D15 -1.62434 0.00000 0.00000 0.00027 0.00027 -1.62407 D16 0.63946 0.00000 0.00000 0.00014 0.00014 0.63959 D17 -1.22631 0.00000 0.00000 -0.00002 -0.00002 -1.22632 D18 2.66280 0.00000 0.00000 0.00023 0.00023 2.66303 D19 3.03983 0.00000 0.00000 -0.00310 -0.00310 3.03672 D20 -1.13394 0.00000 0.00000 -0.00319 -0.00319 -1.13712 D21 0.93904 0.00000 0.00000 -0.00311 -0.00311 0.93592 D22 -1.00532 0.00000 0.00000 -0.00320 -0.00320 -1.00852 D23 1.10410 0.00000 0.00000 -0.00329 -0.00329 1.10082 D24 -3.10611 0.00000 0.00000 -0.00321 -0.00321 -3.10932 D25 0.91153 -0.00001 0.00000 -0.00322 -0.00322 0.90831 D26 3.02096 -0.00001 0.00000 -0.00330 -0.00330 3.01765 D27 -1.18925 -0.00001 0.00000 -0.00323 -0.00323 -1.19248 D28 1.22895 0.00000 0.00000 -0.00023 -0.00023 1.22872 D29 -0.83696 0.00000 0.00000 -0.00018 -0.00018 -0.83714 D30 -2.92582 0.00000 0.00000 -0.00015 -0.00015 -2.92597 D31 -0.36331 0.00000 0.00000 -0.00003 -0.00003 -0.36334 D32 1.70399 -0.00001 0.00000 -0.00005 -0.00005 1.70394 D33 -2.26628 0.00000 0.00000 -0.00003 -0.00003 -2.26631 D34 0.36504 -0.00001 0.00000 -0.00123 -0.00123 0.36382 D35 -1.65148 0.00000 0.00000 -0.00122 -0.00122 -1.65271 D36 2.45363 -0.00001 0.00000 -0.00104 -0.00104 2.45259 D37 -1.31181 0.00000 0.00000 -0.00128 -0.00128 -1.31309 D38 2.95485 0.00000 0.00000 -0.00128 -0.00128 2.95357 D39 0.77677 0.00000 0.00000 -0.00109 -0.00109 0.77568 D40 2.68540 -0.00001 0.00000 -0.00144 -0.00144 2.68397 D41 0.66888 0.00000 0.00000 -0.00143 -0.00143 0.66745 D42 -1.50920 -0.00001 0.00000 -0.00125 -0.00125 -1.51044 D43 2.94453 0.00001 0.00000 0.00183 0.00183 2.94636 D44 -1.65802 0.00001 0.00000 0.00185 0.00185 -1.65617 D45 0.55143 0.00002 0.00000 0.00203 0.00203 0.55346 D46 -0.11453 0.00000 0.00000 -0.00007 -0.00007 -0.11460 D47 1.11641 0.00001 0.00000 -0.00020 -0.00020 1.11621 D48 -3.06850 0.00000 0.00000 -0.00022 -0.00022 -3.06873 D49 -0.99662 0.00000 0.00000 -0.00017 -0.00017 -0.99679 D50 -3.09342 0.00001 0.00000 0.00004 0.00004 -3.09339 D51 -0.99516 0.00000 0.00000 0.00001 0.00002 -0.99514 D52 1.07673 0.00000 0.00000 0.00007 0.00007 1.07679 D53 -1.04213 0.00000 0.00000 0.00002 0.00002 -1.04211 D54 1.05614 0.00000 0.00000 0.00000 0.00000 1.05614 D55 3.12802 0.00000 0.00000 0.00005 0.00005 3.12808 D56 0.59066 0.00000 0.00000 0.00015 0.00015 0.59081 D57 1.99150 0.00002 0.00000 0.00605 0.00605 1.99755 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010148 0.001800 NO RMS Displacement 0.001629 0.001200 NO Predicted change in Energy=-2.357622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950727 1.172240 -0.536361 2 1 0 -1.750295 2.155766 -0.115517 3 1 0 -1.667371 1.173596 -1.585777 4 1 0 -3.019014 0.971542 -0.465158 5 6 0 -1.204982 0.090647 0.235468 6 6 0 0.335901 0.159525 -0.002538 7 1 0 0.140516 -0.484771 -1.121718 8 6 0 1.223684 -0.730270 0.840336 9 1 0 0.589968 -1.533125 1.213403 10 1 0 1.572187 -0.157338 1.702887 11 6 0 2.400509 -1.362617 0.100924 12 1 0 3.102286 -0.614333 -0.258192 13 1 0 2.935670 -2.039825 0.765900 14 1 0 2.042982 -1.943204 -0.749627 15 6 0 -1.615834 0.075281 1.696268 16 1 0 -1.169454 -0.758386 2.233347 17 1 0 -1.308652 1.006388 2.171257 18 1 0 -2.699443 -0.006475 1.772654 19 8 0 -1.475838 -1.205046 -0.298143 20 8 0 -0.825870 -1.228555 -1.534741 21 8 0 0.689237 1.482095 -0.139427 22 8 0 2.098060 1.663631 -0.105564 23 1 0 2.260950 1.975212 -1.002378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088397 0.000000 3 H 1.086998 1.770085 0.000000 4 H 1.089306 1.770391 1.767357 0.000000 5 C 1.523712 2.164549 2.168759 2.134846 0.000000 6 C 2.557191 2.889630 2.747378 3.482649 1.560676 7 H 2.731597 3.400006 2.496795 3.540417 1.995852 8 C 3.948636 4.252930 4.227166 4.754048 2.634044 9 H 4.103145 4.566265 4.500813 4.702730 2.610524 10 H 4.380974 4.438010 4.804314 5.201339 3.150791 11 C 5.075912 5.445644 5.081829 5.927898 3.889684 12 H 5.366764 5.589396 5.263915 6.326781 4.392409 13 H 5.990836 6.351232 6.086414 6.785432 4.686711 14 H 5.069633 5.620730 4.917347 5.848117 3.956795 15 C 2.510001 2.762076 3.461325 2.728362 1.517554 16 H 3.465398 3.787720 4.308849 3.700737 2.171092 17 H 2.787644 2.597201 3.777822 3.142807 2.143970 18 H 2.698425 3.023468 3.706319 2.463016 2.146110 19 O 2.435930 3.376942 2.711572 2.673354 1.427208 20 O 2.832998 3.784493 2.545792 3.285470 2.240013 21 O 2.687559 2.530952 2.782212 3.757378 2.380071 22 O 4.101186 3.879708 4.075492 5.176171 3.674325 23 H 4.312790 4.112081 4.051500 5.401295 4.134795 6 7 8 9 10 6 C 0.000000 7 H 1.306084 0.000000 8 C 1.513384 2.254591 0.000000 9 H 2.099553 2.598815 1.088738 0.000000 10 H 2.130089 3.183597 1.092566 1.759869 0.000000 11 C 2.567144 2.715333 1.526928 2.131840 2.169125 12 H 2.883938 3.087806 2.179300 3.053115 2.529007 13 H 3.490907 3.714051 2.156703 2.441172 2.506150 14 H 2.809579 2.425872 2.161120 2.476469 3.070145 15 C 2.588882 3.367413 3.073174 2.772308 3.196504 16 H 2.847426 3.612111 2.769184 2.176252 2.856439 17 H 2.854315 3.894525 3.346649 3.312306 3.142112 18 H 3.520252 4.083078 4.096831 3.669284 4.274863 19 O 2.287320 1.951838 2.967990 2.580689 3.793715 20 O 2.371523 1.287519 3.176468 3.106389 4.168983 21 O 1.375783 2.265955 2.477929 3.306290 2.619440 22 O 2.319085 3.078989 2.718460 3.772699 2.619727 23 H 2.828819 3.249922 3.433825 4.473286 3.512923 11 12 13 14 15 11 C 0.000000 12 H 1.086915 0.000000 13 H 1.089587 1.763108 0.000000 14 H 1.090111 1.769049 1.761547 0.000000 15 C 4.554524 5.153265 5.104454 4.841861 0.000000 16 H 4.202019 4.947351 4.543955 4.541109 1.087525 17 H 4.863779 5.290117 5.410057 5.335270 1.089466 18 H 5.535641 6.176883 6.074748 5.709940 1.089370 19 O 3.900019 4.616249 4.614157 3.623645 2.374133 20 O 3.619792 4.175794 4.483334 3.058993 3.572597 21 O 3.328455 3.198738 4.274342 3.733316 3.265311 22 O 3.048326 2.494170 3.895719 3.664302 4.422948 23 H 3.518217 2.822658 4.438758 3.932604 5.091354 16 17 18 19 20 16 H 0.000000 17 H 1.771344 0.000000 18 H 1.765920 1.766090 0.000000 19 O 2.588787 3.319085 2.687375 0.000000 20 O 3.812820 4.354592 3.992821 1.397206 0.000000 21 O 3.755602 3.091459 4.165939 3.454485 3.404420 22 O 4.691836 4.149888 5.415994 4.586844 4.353924 23 H 5.450702 4.873668 6.019418 4.957173 4.480624 21 22 23 21 O 0.000000 22 O 1.420875 0.000000 23 H 1.859605 0.963271 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946558 1.144336 -0.586079 2 1 0 -1.731027 2.142987 -0.210779 3 1 0 -1.676376 1.097278 -1.637912 4 1 0 -3.015827 0.958190 -0.493326 5 6 0 -1.202072 0.089356 0.222906 6 6 0 0.336320 0.131606 -0.036469 7 1 0 0.120482 -0.558430 -1.124182 8 6 0 1.225637 -0.730190 0.833446 9 1 0 0.588635 -1.509413 1.248644 10 1 0 1.590643 -0.124169 1.666039 11 6 0 2.386711 -1.406330 0.108013 12 1 0 3.091394 -0.681736 -0.291701 13 1 0 2.923352 -2.059729 0.795244 14 1 0 2.012756 -2.019382 -0.712150 15 6 0 -1.594721 0.141568 1.687854 16 1 0 -1.150019 -0.672734 2.255183 17 1 0 -1.272299 1.089069 2.118229 18 1 0 -2.678052 0.074633 1.780808 19 8 0 -1.492559 -1.225289 -0.250643 20 8 0 -0.858406 -1.309157 -1.492819 21 8 0 0.701143 1.443211 -0.234902 22 8 0 2.112028 1.611167 -0.225980 23 1 0 2.266780 1.881903 -1.137377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640094 1.0647706 0.9027415 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2772130775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2615085563 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000280 0.000043 -0.000010 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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(UwB97XD) = -537.128842740 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000836 -0.000000941 -0.000000446 2 1 -0.000000824 -0.000000011 0.000002135 3 1 -0.000000010 0.000001446 0.000001393 4 1 -0.000000355 0.000000147 0.000001621 5 6 0.000005130 0.000005853 0.000000783 6 6 0.000007014 0.000004570 0.000005734 7 1 -0.000006886 0.000001303 -0.000009418 8 6 -0.000002379 0.000000055 0.000003047 9 1 0.000003224 -0.000000641 -0.000000096 10 1 -0.000000045 0.000001395 0.000000507 11 6 -0.000000326 -0.000000738 -0.000002997 12 1 0.000003915 -0.000002494 0.000002128 13 1 -0.000000756 -0.000001672 -0.000003272 14 1 -0.000000717 0.000002507 -0.000004356 15 6 0.000000694 0.000000409 0.000000570 16 1 0.000000005 -0.000001773 0.000000166 17 1 0.000001068 -0.000001421 0.000001388 18 1 0.000000529 -0.000000364 0.000000970 19 8 0.000003200 -0.000002056 -0.000004824 20 8 -0.000000871 -0.000006462 -0.000000429 21 8 0.000057043 0.000012958 0.000010113 22 8 -0.000061396 -0.000009226 -0.000008040 23 1 -0.000006420 -0.000002843 0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061396 RMS 0.000010777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068240 RMS 0.000006732 Search for a saddle point. Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08036 0.00141 0.00167 0.00263 0.00267 Eigenvalues --- 0.00313 0.00546 0.00647 0.01553 0.02773 Eigenvalues --- 0.03211 0.03560 0.03634 0.03761 0.04279 Eigenvalues --- 0.04391 0.04459 0.04518 0.04622 0.04658 Eigenvalues --- 0.05804 0.06487 0.07256 0.07507 0.09702 Eigenvalues --- 0.10671 0.11826 0.11976 0.12108 0.12295 Eigenvalues --- 0.13048 0.14020 0.14520 0.14839 0.15062 Eigenvalues --- 0.16045 0.16254 0.17486 0.18550 0.19395 Eigenvalues --- 0.21201 0.22244 0.24411 0.25456 0.26442 Eigenvalues --- 0.27442 0.28021 0.30215 0.31476 0.31888 Eigenvalues --- 0.32322 0.32856 0.33083 0.33197 0.33238 Eigenvalues --- 0.33367 0.33567 0.33677 0.34121 0.34200 Eigenvalues --- 0.34209 0.47683 0.49046 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73933 -0.58952 -0.13823 0.10957 -0.08410 D34 D35 D36 A39 R5 1 0.07775 0.07634 0.07593 -0.06537 0.06279 RFO step: Lambda0=4.772943429D-10 Lambda=-8.11403263D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064104 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R2 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R3 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R4 2.87940 0.00000 0.00000 0.00000 0.00000 2.87940 R5 2.94925 -0.00001 0.00000 -0.00006 -0.00006 2.94919 R6 2.86776 0.00000 0.00000 0.00000 0.00000 2.86777 R7 2.69703 0.00001 0.00000 0.00005 0.00005 2.69708 R8 2.46814 0.00001 0.00000 0.00006 0.00006 2.46820 R9 2.85988 0.00000 0.00000 0.00003 0.00003 2.85991 R10 2.59985 0.00000 0.00000 0.00000 0.00000 2.59985 R11 2.43306 0.00000 0.00000 0.00001 0.00001 2.43306 R12 2.05742 0.00000 0.00000 0.00000 0.00000 2.05741 R13 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R14 2.88548 0.00000 0.00000 0.00001 0.00001 2.88549 R15 2.05397 0.00000 0.00000 -0.00001 -0.00001 2.05397 R16 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R17 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R18 2.05512 0.00000 0.00000 0.00000 0.00000 2.05513 R19 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R20 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R21 2.64034 0.00000 0.00000 -0.00001 -0.00001 2.64033 R22 2.68506 -0.00007 0.00000 -0.00028 -0.00028 2.68478 R23 1.82032 0.00000 0.00000 0.00000 0.00000 1.82032 A1 1.90092 0.00000 0.00000 -0.00001 -0.00001 1.90091 A2 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A3 1.93419 0.00000 0.00000 -0.00001 -0.00001 1.93418 A4 1.89545 0.00000 0.00000 0.00001 0.00001 1.89546 A5 1.94157 0.00000 0.00000 0.00002 0.00002 1.94159 A6 1.89240 0.00000 0.00000 -0.00001 -0.00001 1.89239 A7 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A8 1.94151 0.00000 0.00000 0.00000 0.00000 1.94152 A9 1.94138 0.00000 0.00000 -0.00001 -0.00001 1.94137 A10 1.99824 0.00000 0.00000 0.00001 0.00001 1.99825 A11 1.74205 0.00000 0.00000 0.00000 0.00000 1.74205 A12 1.87479 0.00000 0.00000 -0.00001 -0.00001 1.87478 A13 1.53200 0.00000 0.00000 -0.00002 -0.00002 1.53198 A14 2.05816 0.00000 0.00000 -0.00003 -0.00003 2.05813 A15 1.88722 0.00000 0.00000 -0.00001 -0.00001 1.88720 A16 1.84935 0.00000 0.00000 0.00003 0.00003 1.84937 A17 2.01239 0.00000 0.00000 0.00005 0.00005 2.01244 A18 2.06005 0.00001 0.00000 -0.00001 -0.00001 2.06004 A19 2.30790 0.00000 0.00000 -0.00003 -0.00003 2.30786 A20 1.85767 0.00000 0.00000 -0.00003 -0.00003 1.85764 A21 1.89494 0.00000 0.00000 -0.00004 -0.00004 1.89489 A22 2.01076 0.00000 0.00000 0.00010 0.00010 2.01086 A23 1.87742 0.00000 0.00000 -0.00001 -0.00001 1.87741 A24 1.88510 0.00000 0.00000 -0.00003 -0.00003 1.88507 A25 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A26 1.95251 0.00000 0.00000 0.00003 0.00003 1.95253 A27 1.91814 0.00000 0.00000 -0.00002 -0.00002 1.91812 A28 1.92370 0.00000 0.00000 0.00001 0.00001 1.92371 A29 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A30 1.89719 0.00000 0.00000 0.00001 0.00001 1.89721 A31 1.88205 0.00000 0.00000 -0.00003 -0.00003 1.88201 A32 1.95198 0.00000 0.00000 -0.00002 -0.00002 1.95196 A33 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A34 1.91512 0.00000 0.00000 0.00002 0.00002 1.91514 A35 1.90086 0.00000 0.00000 0.00000 0.00000 1.90086 A36 1.89244 0.00000 0.00000 0.00000 0.00000 1.89244 A37 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A38 1.83164 0.00000 0.00000 0.00001 0.00001 1.83165 A39 1.62635 0.00000 0.00000 0.00002 0.00002 1.62637 A40 1.95530 -0.00001 0.00000 -0.00007 -0.00007 1.95523 A41 1.75871 -0.00001 0.00000 0.00010 0.00010 1.75880 D1 -1.22235 0.00000 0.00000 -0.00031 -0.00031 -1.22266 D2 1.03873 0.00000 0.00000 -0.00029 -0.00029 1.03844 D3 3.12800 0.00000 0.00000 -0.00030 -0.00030 3.12769 D4 0.89522 0.00000 0.00000 -0.00032 -0.00032 0.89491 D5 -3.12688 0.00000 0.00000 -0.00030 -0.00030 -3.12718 D6 -1.03762 0.00000 0.00000 -0.00031 -0.00031 -1.03793 D7 2.97840 0.00000 0.00000 -0.00030 -0.00030 2.97810 D8 -1.04371 0.00000 0.00000 -0.00028 -0.00028 -1.04399 D9 1.04556 0.00000 0.00000 -0.00029 -0.00029 1.04526 D10 -1.41629 0.00000 0.00000 0.00012 0.00012 -1.41617 D11 3.00097 0.00000 0.00000 0.00011 0.00011 3.00108 D12 0.60714 0.00000 0.00000 0.00016 0.00016 0.60730 D13 2.63569 0.00000 0.00000 0.00010 0.00010 2.63579 D14 0.76977 0.00000 0.00000 0.00009 0.00009 0.76986 D15 -1.62407 0.00000 0.00000 0.00015 0.00015 -1.62392 D16 0.63959 0.00000 0.00000 0.00011 0.00011 0.63970 D17 -1.22632 0.00000 0.00000 0.00009 0.00009 -1.22623 D18 2.66303 0.00000 0.00000 0.00015 0.00015 2.66318 D19 3.03672 0.00000 0.00000 -0.00043 -0.00043 3.03629 D20 -1.13712 0.00000 0.00000 -0.00045 -0.00045 -1.13757 D21 0.93592 0.00000 0.00000 -0.00043 -0.00043 0.93549 D22 -1.00852 0.00000 0.00000 -0.00041 -0.00041 -1.00893 D23 1.10082 0.00000 0.00000 -0.00043 -0.00043 1.10039 D24 -3.10932 0.00000 0.00000 -0.00042 -0.00042 -3.10973 D25 0.90831 0.00000 0.00000 -0.00041 -0.00041 0.90790 D26 3.01765 0.00000 0.00000 -0.00043 -0.00043 3.01722 D27 -1.19248 0.00000 0.00000 -0.00042 -0.00042 -1.19290 D28 1.22872 0.00000 0.00000 -0.00002 -0.00002 1.22870 D29 -0.83714 0.00000 0.00000 -0.00001 -0.00001 -0.83716 D30 -2.92597 0.00000 0.00000 -0.00002 -0.00002 -2.92600 D31 -0.36334 0.00000 0.00000 -0.00026 -0.00026 -0.36360 D32 1.70394 0.00000 0.00000 -0.00029 -0.00029 1.70365 D33 -2.26631 0.00000 0.00000 -0.00024 -0.00024 -2.26655 D34 0.36382 0.00000 0.00000 0.00002 0.00002 0.36384 D35 -1.65271 0.00000 0.00000 0.00007 0.00007 -1.65264 D36 2.45259 0.00000 0.00000 0.00003 0.00003 2.45262 D37 -1.31309 0.00000 0.00000 0.00004 0.00004 -1.31305 D38 2.95357 0.00000 0.00000 0.00009 0.00009 2.95366 D39 0.77568 0.00000 0.00000 0.00005 0.00005 0.77573 D40 2.68397 0.00000 0.00000 -0.00004 -0.00004 2.68393 D41 0.66745 0.00000 0.00000 0.00000 0.00000 0.66745 D42 -1.51044 0.00000 0.00000 -0.00004 -0.00004 -1.51048 D43 2.94636 0.00001 0.00000 0.00124 0.00124 2.94760 D44 -1.65617 0.00000 0.00000 0.00123 0.00123 -1.65494 D45 0.55346 0.00001 0.00000 0.00131 0.00131 0.55476 D46 -0.11460 0.00000 0.00000 0.00026 0.00026 -0.11435 D47 1.11621 0.00000 0.00000 0.00132 0.00132 1.11753 D48 -3.06873 0.00000 0.00000 0.00132 0.00132 -3.06741 D49 -0.99679 0.00000 0.00000 0.00128 0.00128 -0.99552 D50 -3.09339 0.00000 0.00000 0.00133 0.00133 -3.09206 D51 -0.99514 0.00000 0.00000 0.00133 0.00133 -0.99381 D52 1.07679 0.00000 0.00000 0.00128 0.00128 1.07808 D53 -1.04211 0.00000 0.00000 0.00130 0.00130 -1.04081 D54 1.05614 0.00000 0.00000 0.00130 0.00130 1.05744 D55 3.12808 0.00000 0.00000 0.00126 0.00126 3.12933 D56 0.59081 0.00000 0.00000 -0.00011 -0.00011 0.59069 D57 1.99755 0.00000 0.00000 -0.00167 -0.00167 1.99589 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002954 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-4.033152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950700 1.172269 -0.536273 2 1 0 -1.750595 2.155753 -0.115172 3 1 0 -1.667069 1.173919 -1.585614 4 1 0 -3.018961 0.971319 -0.465389 5 6 0 -1.204927 0.090690 0.235547 6 6 0 0.335931 0.159671 -0.002367 7 1 0 0.140598 -0.484465 -1.121686 8 6 0 1.223691 -0.730232 0.840444 9 1 0 0.589953 -1.533159 1.213314 10 1 0 1.572039 -0.157396 1.703130 11 6 0 2.400655 -1.362477 0.101156 12 1 0 3.103165 -0.614248 -0.256629 13 1 0 2.934907 -2.040759 0.765768 14 1 0 2.043385 -1.941930 -0.750281 15 6 0 -1.615874 0.075208 1.696321 16 1 0 -1.169795 -0.758711 2.233263 17 1 0 -1.308389 1.006121 2.171496 18 1 0 -2.699512 -0.006191 1.772654 19 8 0 -1.475676 -1.205014 -0.298163 20 8 0 -0.825659 -1.228411 -1.534731 21 8 0 0.689207 1.482288 -0.138964 22 8 0 2.097946 1.663591 -0.106614 23 1 0 2.260150 1.974142 -1.003908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088398 0.000000 3 H 1.086998 1.770077 0.000000 4 H 1.089306 1.770393 1.767360 0.000000 5 C 1.523712 2.164543 2.168776 2.134839 0.000000 6 C 2.557165 2.889751 2.747249 3.482594 1.560642 7 H 2.731484 3.400064 2.496623 3.540176 1.995826 8 C 3.948622 4.253056 4.227061 4.754006 2.634008 9 H 4.103086 4.566302 4.500713 4.702629 2.610461 10 H 4.380939 4.438106 4.804171 5.201323 3.150696 11 C 5.075977 5.445881 5.081818 5.927884 3.889727 12 H 5.367624 5.590339 5.264871 6.327560 4.393043 13 H 5.990661 6.351433 6.086160 6.785050 4.686409 14 H 5.069196 5.620378 4.916682 5.847694 3.956631 15 C 2.510006 2.761943 3.461342 2.728491 1.517557 16 H 3.465375 3.787688 4.308847 3.700695 2.171079 17 H 2.787863 2.597316 3.777920 3.143315 2.143973 18 H 2.698265 3.022968 3.706287 2.463009 2.146129 19 O 2.435943 3.376954 2.711731 2.673222 1.427235 20 O 2.833002 3.784603 2.545928 3.285251 2.240034 21 O 2.687578 2.531157 2.782072 3.757413 2.380031 22 O 4.100919 3.879892 4.074624 5.175973 3.674243 23 H 4.311953 4.112044 4.049912 5.400432 4.134054 6 7 8 9 10 6 C 0.000000 7 H 1.306117 0.000000 8 C 1.513399 2.254650 0.000000 9 H 2.099543 2.598828 1.088737 0.000000 10 H 2.130074 3.183644 1.092572 1.759868 0.000000 11 C 2.567243 2.715530 1.526933 2.131823 2.169135 12 H 2.884646 3.089008 2.179321 3.053090 2.528579 13 H 3.490931 3.713852 2.156692 2.440648 2.506614 14 H 2.809181 2.425436 2.161138 2.476946 3.070172 15 C 2.588864 3.367431 3.073172 2.772329 3.196394 16 H 2.847574 3.612205 2.769391 2.176414 2.856619 17 H 2.854111 3.894414 3.346349 3.312063 3.141657 18 H 3.520245 4.083158 4.096922 3.669478 4.274791 19 O 2.287308 1.951851 2.967899 2.580517 3.793579 20 O 2.371540 1.287522 3.176393 3.106217 4.168906 21 O 1.375782 2.266017 2.477933 3.306270 2.619402 22 O 2.318909 3.078267 2.718755 3.772991 2.620638 23 H 2.828075 3.248249 3.433587 4.472896 3.513547 11 12 13 14 15 11 C 0.000000 12 H 1.086912 0.000000 13 H 1.089587 1.763105 0.000000 14 H 1.090116 1.769058 1.761529 0.000000 15 C 4.554557 5.153512 5.104199 4.841991 0.000000 16 H 4.202204 4.947586 4.543761 4.541592 1.087526 17 H 4.863494 5.289914 5.409724 5.334995 1.089467 18 H 5.535803 6.177279 6.074534 5.710285 1.089369 19 O 3.900024 4.616980 4.613422 3.623706 2.374150 20 O 3.619834 4.176888 4.482640 3.058739 3.572612 21 O 3.328573 3.199452 4.274759 3.732663 3.265202 22 O 3.048260 2.494297 3.896635 3.662931 4.423346 23 H 3.517661 2.822918 4.439199 3.930259 5.091242 16 17 18 19 20 16 H 0.000000 17 H 1.771343 0.000000 18 H 1.765922 1.766089 0.000000 19 O 2.588603 3.319084 2.687608 0.000000 20 O 3.812718 4.354570 3.992987 1.397200 0.000000 21 O 3.755718 3.091173 4.165726 3.454512 3.404537 22 O 4.692621 4.150322 5.416218 4.586541 4.353236 23 H 5.450897 4.873882 6.019075 4.955956 4.478877 21 22 23 21 O 0.000000 22 O 1.420726 0.000000 23 H 1.859546 0.963271 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946598 1.144351 -0.585812 2 1 0 -1.731527 2.142860 -0.209871 3 1 0 -1.676006 1.097985 -1.637570 4 1 0 -3.015841 0.957809 -0.493562 5 6 0 -1.202085 0.089165 0.222878 6 6 0 0.336312 0.131755 -0.036209 7 1 0 0.120719 -0.557763 -1.124339 8 6 0 1.225578 -0.730378 0.833450 9 1 0 0.588573 -1.509887 1.248102 10 1 0 1.590274 -0.124708 1.666442 11 6 0 2.386942 -1.406050 0.108036 12 1 0 3.092355 -0.681255 -0.290014 13 1 0 2.922637 -2.060723 0.794792 14 1 0 2.013400 -2.017753 -0.713327 15 6 0 -1.595010 0.140706 1.687778 16 1 0 -1.150608 -0.674010 2.254749 17 1 0 -1.272425 1.087896 2.118718 18 1 0 -2.678373 0.073994 1.780509 19 8 0 -1.492289 -1.225355 -0.251272 20 8 0 -0.857928 -1.308612 -1.493376 21 8 0 0.700984 1.443522 -0.233842 22 8 0 2.111746 1.611309 -0.226190 23 1 0 2.265881 1.881340 -1.137901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639809 1.0647803 0.9027933 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2818818077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2661765898 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000045 -0.000056 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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(UwB97XD) = -537.128842800 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000091 0.000000521 0.000001365 2 1 -0.000000117 0.000000065 0.000001694 3 1 -0.000000861 0.000000567 0.000001146 4 1 -0.000000303 0.000000274 0.000001753 5 6 -0.000000921 -0.000001163 -0.000000151 6 6 0.000000006 0.000004134 -0.000002496 7 1 -0.000000854 -0.000000525 -0.000000517 8 6 0.000000415 -0.000000265 -0.000000071 9 1 0.000001196 -0.000000608 -0.000001474 10 1 0.000000465 -0.000000669 -0.000000178 11 6 -0.000000100 -0.000000801 -0.000001077 12 1 0.000001158 -0.000000359 -0.000001415 13 1 0.000000496 0.000000126 -0.000002283 14 1 -0.000000080 0.000000763 -0.000001447 15 6 0.000000449 -0.000001144 0.000000635 16 1 0.000000662 -0.000000979 0.000000173 17 1 0.000000217 -0.000001091 0.000000873 18 1 0.000000563 -0.000001482 0.000000799 19 8 0.000000431 0.000001196 -0.000000369 20 8 -0.000000686 0.000002277 0.000000385 21 8 -0.000020915 -0.000007315 0.000003140 22 8 0.000018913 0.000006658 -0.000001676 23 1 -0.000000042 -0.000000179 0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020915 RMS 0.000003767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020189 RMS 0.000002088 Search for a saddle point. Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08037 0.00139 0.00144 0.00247 0.00267 Eigenvalues --- 0.00325 0.00549 0.00636 0.01554 0.02775 Eigenvalues --- 0.03212 0.03561 0.03633 0.03761 0.04279 Eigenvalues --- 0.04391 0.04459 0.04518 0.04622 0.04658 Eigenvalues --- 0.05804 0.06487 0.07256 0.07508 0.09701 Eigenvalues --- 0.10671 0.11829 0.11976 0.12107 0.12295 Eigenvalues --- 0.13050 0.14018 0.14520 0.14841 0.15062 Eigenvalues --- 0.16044 0.16253 0.17505 0.18556 0.19399 Eigenvalues --- 0.21203 0.22254 0.24422 0.25459 0.26446 Eigenvalues --- 0.27445 0.28025 0.30192 0.31476 0.31921 Eigenvalues --- 0.32327 0.32856 0.33083 0.33197 0.33238 Eigenvalues --- 0.33367 0.33568 0.33677 0.34121 0.34200 Eigenvalues --- 0.34209 0.47694 0.49049 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.73955 -0.58931 -0.13828 0.10954 -0.08409 D34 D35 D36 A39 R5 1 0.07763 0.07622 0.07583 -0.06546 0.06281 RFO step: Lambda0=4.331840442D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013721 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R2 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R3 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R4 2.87940 0.00000 0.00000 0.00000 0.00000 2.87940 R5 2.94919 0.00000 0.00000 0.00002 0.00002 2.94920 R6 2.86777 0.00000 0.00000 0.00000 0.00000 2.86777 R7 2.69708 0.00000 0.00000 0.00000 0.00000 2.69708 R8 2.46820 0.00000 0.00000 0.00001 0.00001 2.46821 R9 2.85991 0.00000 0.00000 0.00001 0.00001 2.85992 R10 2.59985 0.00000 0.00000 -0.00002 -0.00002 2.59984 R11 2.43306 0.00000 0.00000 -0.00001 -0.00001 2.43305 R12 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R13 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R14 2.88549 0.00000 0.00000 0.00000 0.00000 2.88549 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05513 0.00000 0.00000 0.00000 0.00000 2.05512 R19 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R20 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R21 2.64033 0.00000 0.00000 -0.00001 -0.00001 2.64032 R22 2.68478 0.00002 0.00000 0.00009 0.00009 2.68487 R23 1.82032 0.00000 0.00000 0.00000 0.00000 1.82032 A1 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A2 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A3 1.93418 0.00000 0.00000 0.00000 0.00000 1.93419 A4 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A5 1.94159 0.00000 0.00000 0.00000 0.00000 1.94159 A6 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A7 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A8 1.94152 0.00000 0.00000 0.00000 0.00000 1.94151 A9 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A10 1.99825 0.00000 0.00000 0.00001 0.00001 1.99826 A11 1.74205 0.00000 0.00000 0.00000 0.00000 1.74205 A12 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A13 1.53198 0.00000 0.00000 0.00000 0.00000 1.53197 A14 2.05813 0.00000 0.00000 0.00000 0.00000 2.05814 A15 1.88720 0.00000 0.00000 -0.00001 -0.00001 1.88719 A16 1.84937 0.00000 0.00000 0.00001 0.00001 1.84938 A17 2.01244 0.00000 0.00000 0.00001 0.00001 2.01245 A18 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 A19 2.30786 0.00000 0.00000 0.00000 0.00000 2.30787 A20 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A21 1.89489 0.00000 0.00000 -0.00001 -0.00001 1.89488 A22 2.01086 0.00000 0.00000 0.00003 0.00003 2.01089 A23 1.87741 0.00000 0.00000 0.00000 0.00000 1.87741 A24 1.88507 0.00000 0.00000 -0.00002 -0.00002 1.88505 A25 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A26 1.95253 0.00000 0.00000 0.00002 0.00002 1.95255 A27 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A28 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A29 1.88852 0.00000 0.00000 -0.00001 -0.00001 1.88851 A30 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A31 1.88201 0.00000 0.00000 -0.00001 -0.00001 1.88200 A32 1.95196 0.00000 0.00000 0.00001 0.00001 1.95197 A33 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A34 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91513 A35 1.90086 0.00000 0.00000 0.00000 0.00000 1.90086 A36 1.89244 0.00000 0.00000 0.00000 0.00000 1.89244 A37 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A38 1.83165 0.00000 0.00000 0.00000 0.00000 1.83164 A39 1.62637 0.00000 0.00000 0.00000 0.00000 1.62637 A40 1.95523 0.00001 0.00000 0.00001 0.00001 1.95524 A41 1.75880 0.00000 0.00000 0.00001 0.00001 1.75881 D1 -1.22266 0.00000 0.00000 0.00007 0.00007 -1.22259 D2 1.03844 0.00000 0.00000 0.00007 0.00007 1.03851 D3 3.12769 0.00000 0.00000 0.00007 0.00007 3.12776 D4 0.89491 0.00000 0.00000 0.00006 0.00006 0.89497 D5 -3.12718 0.00000 0.00000 0.00007 0.00007 -3.12711 D6 -1.03793 0.00000 0.00000 0.00006 0.00006 -1.03786 D7 2.97810 0.00000 0.00000 0.00006 0.00006 2.97816 D8 -1.04399 0.00000 0.00000 0.00007 0.00007 -1.04392 D9 1.04526 0.00000 0.00000 0.00006 0.00006 1.04533 D10 -1.41617 0.00000 0.00000 -0.00002 -0.00002 -1.41619 D11 3.00108 0.00000 0.00000 -0.00003 -0.00003 3.00105 D12 0.60730 0.00000 0.00000 -0.00002 -0.00002 0.60728 D13 2.63579 0.00000 0.00000 -0.00002 -0.00002 2.63577 D14 0.76986 0.00000 0.00000 -0.00003 -0.00003 0.76982 D15 -1.62392 0.00000 0.00000 -0.00002 -0.00002 -1.62394 D16 0.63970 0.00000 0.00000 -0.00002 -0.00002 0.63968 D17 -1.22623 0.00000 0.00000 -0.00003 -0.00003 -1.22626 D18 2.66318 0.00000 0.00000 -0.00002 -0.00002 2.66316 D19 3.03629 0.00000 0.00000 0.00009 0.00009 3.03638 D20 -1.13757 0.00000 0.00000 0.00010 0.00010 -1.13747 D21 0.93549 0.00000 0.00000 0.00009 0.00009 0.93559 D22 -1.00893 0.00000 0.00000 0.00009 0.00009 -1.00884 D23 1.10039 0.00000 0.00000 0.00010 0.00010 1.10049 D24 -3.10973 0.00000 0.00000 0.00009 0.00009 -3.10964 D25 0.90790 0.00000 0.00000 0.00010 0.00010 0.90800 D26 3.01722 0.00000 0.00000 0.00010 0.00010 3.01733 D27 -1.19290 0.00000 0.00000 0.00010 0.00010 -1.19280 D28 1.22870 0.00000 0.00000 0.00000 0.00000 1.22870 D29 -0.83716 0.00000 0.00000 0.00000 0.00000 -0.83716 D30 -2.92600 0.00000 0.00000 -0.00001 -0.00001 -2.92601 D31 -0.36360 0.00000 0.00000 0.00006 0.00006 -0.36355 D32 1.70365 0.00000 0.00000 0.00006 0.00006 1.70371 D33 -2.26655 0.00000 0.00000 0.00007 0.00007 -2.26648 D34 0.36384 0.00000 0.00000 -0.00001 -0.00001 0.36382 D35 -1.65264 0.00000 0.00000 -0.00001 -0.00001 -1.65265 D36 2.45262 0.00000 0.00000 -0.00002 -0.00002 2.45260 D37 -1.31305 0.00000 0.00000 -0.00002 -0.00002 -1.31307 D38 2.95366 0.00000 0.00000 -0.00001 -0.00001 2.95365 D39 0.77573 0.00000 0.00000 -0.00002 -0.00002 0.77570 D40 2.68393 0.00000 0.00000 -0.00004 -0.00004 2.68389 D41 0.66745 0.00000 0.00000 -0.00003 -0.00003 0.66742 D42 -1.51048 0.00000 0.00000 -0.00004 -0.00004 -1.51052 D43 2.94760 0.00000 0.00000 0.00022 0.00022 2.94782 D44 -1.65494 0.00000 0.00000 0.00022 0.00022 -1.65473 D45 0.55476 0.00000 0.00000 0.00024 0.00024 0.55500 D46 -0.11435 0.00000 0.00000 -0.00006 -0.00006 -0.11441 D47 1.11753 0.00000 0.00000 0.00020 0.00020 1.11773 D48 -3.06741 0.00000 0.00000 0.00019 0.00019 -3.06722 D49 -0.99552 0.00000 0.00000 0.00018 0.00018 -0.99534 D50 -3.09206 0.00000 0.00000 0.00020 0.00020 -3.09186 D51 -0.99381 0.00000 0.00000 0.00020 0.00020 -0.99362 D52 1.07808 0.00000 0.00000 0.00019 0.00019 1.07826 D53 -1.04081 0.00000 0.00000 0.00019 0.00019 -1.04061 D54 1.05744 0.00000 0.00000 0.00019 0.00019 1.05763 D55 3.12933 0.00000 0.00000 0.00018 0.00018 3.12951 D56 0.59069 0.00000 0.00000 0.00003 0.00003 0.59072 D57 1.99589 0.00000 0.00000 -0.00063 -0.00063 1.99526 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.089698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5606 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4272 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3061 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5134 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3758 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2875 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0887 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0926 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5269 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0896 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3972 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4207 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7729 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8206 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6017 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2451 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.4261 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.0024 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2408 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.2322 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.4913 -DE/DX = 0.0 ! ! A11 A(6,5,19) 99.8121 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.4169 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.7757 -DE/DX = 0.0 ! ! A14 A(5,6,8) 117.9224 -DE/DX = 0.0 ! ! A15 A(5,6,21) 108.1289 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.9614 -DE/DX = 0.0 ! ! A17 A(7,6,21) 115.3044 -DE/DX = 0.0 ! ! A18 A(8,6,21) 118.0315 -DE/DX = 0.0 ! ! A19 A(6,7,20) 132.2309 -DE/DX = 0.0 ! ! A20 A(6,8,9) 106.4351 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.5695 -DE/DX = 0.0 ! ! A22 A(6,8,11) 115.2138 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.5677 -DE/DX = 0.0 ! ! A24 A(9,8,11) 108.0065 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.7094 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.8719 -DE/DX = 0.0 ! ! A27 A(8,11,13) 109.9 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.2205 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2044 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.7019 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.8313 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.8392 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.5536 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.7296 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.9112 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.4289 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3025 -DE/DX = 0.0 ! ! A38 A(5,19,20) 104.9457 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.1841 -DE/DX = 0.0 ! ! A40 A(6,21,22) 112.0266 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.7719 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.0532 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.4982 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.2036 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 51.2743 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.1743 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -59.4689 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.6325 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.8162 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.8893 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -81.1406 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 171.9493 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 34.7959 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 151.0196 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 44.1095 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -93.0438 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 36.6523 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -70.2578 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 152.5888 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.9668 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.178 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.5997 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -57.8076 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 63.0476 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.1746 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 52.0188 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.874 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.3482 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 70.3994 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -47.9657 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -167.6473 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -20.8329 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 97.6118 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -129.8637 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 20.8464 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -94.6891 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 140.5246 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -75.2323 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) 169.2322 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 44.4459 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) 153.7776 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 38.2421 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -86.5442 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) 168.8851 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -94.8213 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 31.7855 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -6.5515 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 64.0298 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -175.7495 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.0389 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -177.162 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -56.9413 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 61.7692 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -59.6338 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 60.5869 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 179.2975 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 33.8443 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 114.3559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950700 1.172269 -0.536273 2 1 0 -1.750595 2.155753 -0.115172 3 1 0 -1.667069 1.173919 -1.585614 4 1 0 -3.018961 0.971319 -0.465389 5 6 0 -1.204927 0.090690 0.235547 6 6 0 0.335931 0.159671 -0.002367 7 1 0 0.140598 -0.484465 -1.121686 8 6 0 1.223691 -0.730232 0.840444 9 1 0 0.589953 -1.533159 1.213314 10 1 0 1.572039 -0.157396 1.703130 11 6 0 2.400655 -1.362477 0.101156 12 1 0 3.103165 -0.614248 -0.256629 13 1 0 2.934907 -2.040759 0.765768 14 1 0 2.043385 -1.941930 -0.750281 15 6 0 -1.615874 0.075208 1.696321 16 1 0 -1.169795 -0.758711 2.233263 17 1 0 -1.308389 1.006121 2.171496 18 1 0 -2.699512 -0.006191 1.772654 19 8 0 -1.475676 -1.205014 -0.298163 20 8 0 -0.825659 -1.228411 -1.534731 21 8 0 0.689207 1.482288 -0.138964 22 8 0 2.097946 1.663591 -0.106614 23 1 0 2.260150 1.974142 -1.003908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088398 0.000000 3 H 1.086998 1.770077 0.000000 4 H 1.089306 1.770393 1.767360 0.000000 5 C 1.523712 2.164543 2.168776 2.134839 0.000000 6 C 2.557165 2.889751 2.747249 3.482594 1.560642 7 H 2.731484 3.400064 2.496623 3.540176 1.995826 8 C 3.948622 4.253056 4.227061 4.754006 2.634008 9 H 4.103086 4.566302 4.500713 4.702629 2.610461 10 H 4.380939 4.438106 4.804171 5.201323 3.150696 11 C 5.075977 5.445881 5.081818 5.927884 3.889727 12 H 5.367624 5.590339 5.264871 6.327560 4.393043 13 H 5.990661 6.351433 6.086160 6.785050 4.686409 14 H 5.069196 5.620378 4.916682 5.847694 3.956631 15 C 2.510006 2.761943 3.461342 2.728491 1.517557 16 H 3.465375 3.787688 4.308847 3.700695 2.171079 17 H 2.787863 2.597316 3.777920 3.143315 2.143973 18 H 2.698265 3.022968 3.706287 2.463009 2.146129 19 O 2.435943 3.376954 2.711731 2.673222 1.427235 20 O 2.833002 3.784603 2.545928 3.285251 2.240034 21 O 2.687578 2.531157 2.782072 3.757413 2.380031 22 O 4.100919 3.879892 4.074624 5.175973 3.674243 23 H 4.311953 4.112044 4.049912 5.400432 4.134054 6 7 8 9 10 6 C 0.000000 7 H 1.306117 0.000000 8 C 1.513399 2.254650 0.000000 9 H 2.099543 2.598828 1.088737 0.000000 10 H 2.130074 3.183644 1.092572 1.759868 0.000000 11 C 2.567243 2.715530 1.526933 2.131823 2.169135 12 H 2.884646 3.089008 2.179321 3.053090 2.528579 13 H 3.490931 3.713852 2.156692 2.440648 2.506614 14 H 2.809181 2.425436 2.161138 2.476946 3.070172 15 C 2.588864 3.367431 3.073172 2.772329 3.196394 16 H 2.847574 3.612205 2.769391 2.176414 2.856619 17 H 2.854111 3.894414 3.346349 3.312063 3.141657 18 H 3.520245 4.083158 4.096922 3.669478 4.274791 19 O 2.287308 1.951851 2.967899 2.580517 3.793579 20 O 2.371540 1.287522 3.176393 3.106217 4.168906 21 O 1.375782 2.266017 2.477933 3.306270 2.619402 22 O 2.318909 3.078267 2.718755 3.772991 2.620638 23 H 2.828075 3.248249 3.433587 4.472896 3.513547 11 12 13 14 15 11 C 0.000000 12 H 1.086912 0.000000 13 H 1.089587 1.763105 0.000000 14 H 1.090116 1.769058 1.761529 0.000000 15 C 4.554557 5.153512 5.104199 4.841991 0.000000 16 H 4.202204 4.947586 4.543761 4.541592 1.087526 17 H 4.863494 5.289914 5.409724 5.334995 1.089467 18 H 5.535803 6.177279 6.074534 5.710285 1.089369 19 O 3.900024 4.616980 4.613422 3.623706 2.374150 20 O 3.619834 4.176888 4.482640 3.058739 3.572612 21 O 3.328573 3.199452 4.274759 3.732663 3.265202 22 O 3.048260 2.494297 3.896635 3.662931 4.423346 23 H 3.517661 2.822918 4.439199 3.930259 5.091242 16 17 18 19 20 16 H 0.000000 17 H 1.771343 0.000000 18 H 1.765922 1.766089 0.000000 19 O 2.588603 3.319084 2.687608 0.000000 20 O 3.812718 4.354570 3.992987 1.397200 0.000000 21 O 3.755718 3.091173 4.165726 3.454512 3.404537 22 O 4.692621 4.150322 5.416218 4.586541 4.353236 23 H 5.450897 4.873882 6.019075 4.955956 4.478877 21 22 23 21 O 0.000000 22 O 1.420726 0.000000 23 H 1.859546 0.963271 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946598 1.144351 -0.585812 2 1 0 -1.731527 2.142860 -0.209871 3 1 0 -1.676006 1.097985 -1.637570 4 1 0 -3.015841 0.957809 -0.493562 5 6 0 -1.202085 0.089165 0.222878 6 6 0 0.336312 0.131755 -0.036209 7 1 0 0.120719 -0.557763 -1.124339 8 6 0 1.225578 -0.730378 0.833450 9 1 0 0.588573 -1.509887 1.248102 10 1 0 1.590274 -0.124708 1.666442 11 6 0 2.386942 -1.406050 0.108036 12 1 0 3.092355 -0.681255 -0.290014 13 1 0 2.922637 -2.060723 0.794792 14 1 0 2.013400 -2.017753 -0.713327 15 6 0 -1.595010 0.140706 1.687778 16 1 0 -1.150608 -0.674010 2.254749 17 1 0 -1.272425 1.087896 2.118718 18 1 0 -2.678373 0.073994 1.780509 19 8 0 -1.492289 -1.225355 -0.251272 20 8 0 -0.857928 -1.308612 -1.493376 21 8 0 0.700984 1.443522 -0.233842 22 8 0 2.111746 1.611309 -0.226190 23 1 0 2.265881 1.881340 -1.137901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639809 1.0647803 0.9027933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35779 -19.33878 -19.31151 -19.29914 -10.37188 Alpha occ. eigenvalues -- -10.36643 -10.29959 -10.28770 -10.27800 -10.27682 Alpha occ. eigenvalues -- -1.27820 -1.23958 -1.06271 -0.98370 -0.90075 Alpha occ. eigenvalues -- -0.86902 -0.80188 -0.79160 -0.72402 -0.67782 Alpha occ. eigenvalues -- -0.63831 -0.62840 -0.60337 -0.56621 -0.56249 Alpha occ. eigenvalues -- -0.53441 -0.52921 -0.52659 -0.50122 -0.48850 Alpha occ. eigenvalues -- -0.48086 -0.46916 -0.45998 -0.45576 -0.44978 Alpha occ. eigenvalues -- -0.43440 -0.42572 -0.41002 -0.40257 -0.33101 Alpha occ. eigenvalues -- -0.30542 Alpha virt. eigenvalues -- 0.02499 0.03296 0.03532 0.04418 0.04901 Alpha virt. eigenvalues -- 0.05329 0.05670 0.05972 0.07027 0.07329 Alpha virt. eigenvalues -- 0.07734 0.08067 0.08358 0.08979 0.09636 Alpha virt. eigenvalues -- 0.10031 0.10937 0.11303 0.12453 0.12659 Alpha virt. eigenvalues -- 0.13091 0.13199 0.13415 0.13740 0.14208 Alpha virt. eigenvalues -- 0.14538 0.14699 0.15326 0.15408 0.15782 Alpha virt. eigenvalues -- 0.16466 0.17295 0.17640 0.17803 0.18152 Alpha virt. eigenvalues -- 0.18511 0.18932 0.19791 0.20212 0.20817 Alpha virt. eigenvalues -- 0.21349 0.21871 0.22592 0.22865 0.23312 Alpha virt. eigenvalues -- 0.23687 0.24422 0.24534 0.25089 0.25597 Alpha virt. eigenvalues -- 0.26023 0.26260 0.26816 0.27232 0.27735 Alpha virt. eigenvalues -- 0.28305 0.28566 0.29126 0.29494 0.29825 Alpha virt. eigenvalues -- 0.30512 0.30803 0.31858 0.32161 0.32697 Alpha virt. eigenvalues -- 0.33339 0.33907 0.34182 0.34390 0.35000 Alpha virt. eigenvalues -- 0.35608 0.35773 0.36196 0.36590 0.36783 Alpha virt. eigenvalues -- 0.37360 0.38020 0.38145 0.38476 0.39155 Alpha virt. eigenvalues -- 0.39623 0.39896 0.40349 0.40756 0.41107 Alpha virt. eigenvalues -- 0.41430 0.41729 0.42376 0.42405 0.42964 Alpha virt. eigenvalues -- 0.43269 0.43659 0.43965 0.44689 0.44999 Alpha virt. eigenvalues -- 0.45341 0.46074 0.46325 0.46543 0.47389 Alpha virt. eigenvalues -- 0.47588 0.47853 0.48556 0.49449 0.49656 Alpha virt. eigenvalues -- 0.49994 0.50245 0.50867 0.51264 0.51487 Alpha virt. eigenvalues -- 0.52399 0.52905 0.52963 0.53226 0.53817 Alpha virt. eigenvalues -- 0.54797 0.55369 0.55735 0.56139 0.57058 Alpha virt. eigenvalues -- 0.57217 0.57530 0.57721 0.58139 0.58756 Alpha virt. eigenvalues -- 0.59602 0.59959 0.60424 0.61751 0.61976 Alpha virt. eigenvalues -- 0.62845 0.63030 0.63702 0.64605 0.64709 Alpha virt. eigenvalues -- 0.66098 0.66573 0.66974 0.67824 0.68770 Alpha virt. eigenvalues -- 0.69041 0.69582 0.69723 0.70995 0.72062 Alpha virt. eigenvalues -- 0.72527 0.72695 0.73558 0.73884 0.74499 Alpha virt. eigenvalues -- 0.75861 0.77102 0.77637 0.77800 0.78563 Alpha virt. eigenvalues -- 0.79205 0.79452 0.80031 0.80654 0.80984 Alpha virt. eigenvalues -- 0.81411 0.82409 0.82492 0.82961 0.83822 Alpha virt. eigenvalues -- 0.84253 0.84558 0.85585 0.86456 0.86770 Alpha virt. eigenvalues -- 0.87330 0.87791 0.88555 0.88823 0.89536 Alpha virt. eigenvalues -- 0.90039 0.90308 0.90587 0.91030 0.91829 Alpha virt. eigenvalues -- 0.92184 0.92713 0.93001 0.93731 0.94155 Alpha virt. eigenvalues -- 0.94799 0.95567 0.96366 0.96483 0.97237 Alpha virt. eigenvalues -- 0.97770 0.98291 0.98906 1.00050 1.00077 Alpha virt. eigenvalues -- 1.00511 1.01150 1.01660 1.01921 1.02295 Alpha virt. eigenvalues -- 1.03552 1.03944 1.04859 1.05290 1.05732 Alpha virt. eigenvalues -- 1.06349 1.07109 1.07582 1.08591 1.09774 Alpha virt. eigenvalues -- 1.09865 1.10545 1.11503 1.12076 1.12581 Alpha virt. eigenvalues -- 1.12875 1.13578 1.13914 1.14894 1.15099 Alpha virt. eigenvalues -- 1.15763 1.16330 1.16863 1.18152 1.18910 Alpha virt. eigenvalues -- 1.20055 1.20184 1.20644 1.20772 1.21757 Alpha virt. eigenvalues -- 1.22310 1.22888 1.24421 1.24659 1.25441 Alpha virt. eigenvalues -- 1.26492 1.26649 1.27409 1.28550 1.29117 Alpha virt. eigenvalues -- 1.29667 1.30133 1.30393 1.31622 1.31989 Alpha virt. eigenvalues -- 1.32427 1.32925 1.33861 1.34707 1.35623 Alpha virt. eigenvalues -- 1.35886 1.38139 1.38188 1.38917 1.39037 Alpha virt. eigenvalues -- 1.40238 1.40591 1.40895 1.41973 1.42646 Alpha virt. eigenvalues -- 1.44068 1.44930 1.45056 1.45644 1.46592 Alpha virt. eigenvalues -- 1.47140 1.47572 1.48200 1.49138 1.49711 Alpha virt. eigenvalues -- 1.50578 1.50773 1.52072 1.52438 1.53143 Alpha virt. eigenvalues -- 1.54439 1.54886 1.55812 1.56136 1.56372 Alpha virt. eigenvalues -- 1.57382 1.57950 1.58788 1.58857 1.59782 Alpha virt. eigenvalues -- 1.60045 1.60111 1.61468 1.62240 1.62605 Alpha virt. eigenvalues -- 1.62954 1.63278 1.63782 1.64437 1.65279 Alpha virt. eigenvalues -- 1.65784 1.66306 1.66585 1.68207 1.68517 Alpha virt. eigenvalues -- 1.69728 1.69985 1.70878 1.71113 1.71957 Alpha virt. eigenvalues -- 1.72189 1.73104 1.73853 1.74734 1.75115 Alpha virt. eigenvalues -- 1.75775 1.76419 1.77111 1.78783 1.78981 Alpha virt. eigenvalues -- 1.79624 1.80626 1.81415 1.81797 1.82951 Alpha virt. eigenvalues -- 1.83610 1.84100 1.85264 1.85924 1.86423 Alpha virt. eigenvalues -- 1.87856 1.88458 1.89409 1.90056 1.90386 Alpha virt. eigenvalues -- 1.92591 1.93038 1.93541 1.94219 1.95492 Alpha virt. eigenvalues -- 1.96668 1.97029 1.98916 1.99316 1.99604 Alpha virt. eigenvalues -- 2.00498 2.00860 2.01713 2.03490 2.04427 Alpha virt. eigenvalues -- 2.04874 2.05526 2.05777 2.07188 2.07933 Alpha virt. eigenvalues -- 2.10361 2.11066 2.11686 2.12289 2.13582 Alpha virt. eigenvalues -- 2.14076 2.14824 2.15539 2.16037 2.17455 Alpha virt. eigenvalues -- 2.17880 2.18518 2.19894 2.20555 2.21273 Alpha virt. eigenvalues -- 2.22500 2.22963 2.23968 2.25413 2.25968 Alpha virt. eigenvalues -- 2.26942 2.28110 2.29140 2.31443 2.31574 Alpha virt. eigenvalues -- 2.32182 2.32763 2.33584 2.34655 2.36811 Alpha virt. eigenvalues -- 2.37341 2.38537 2.39727 2.39907 2.41178 Alpha virt. eigenvalues -- 2.42760 2.43611 2.45506 2.45621 2.46820 Alpha virt. eigenvalues -- 2.47724 2.50333 2.51384 2.52313 2.52663 Alpha virt. eigenvalues -- 2.54978 2.56617 2.57373 2.58293 2.59686 Alpha virt. eigenvalues -- 2.60579 2.64069 2.64517 2.66875 2.69115 Alpha virt. eigenvalues -- 2.69394 2.71402 2.71938 2.74466 2.75544 Alpha virt. eigenvalues -- 2.77118 2.78294 2.79712 2.80767 2.84932 Alpha virt. eigenvalues -- 2.85085 2.87338 2.88526 2.89029 2.90637 Alpha virt. eigenvalues -- 2.92479 2.94907 2.95865 2.98736 2.99897 Alpha virt. eigenvalues -- 3.00687 3.04036 3.04684 3.06036 3.07938 Alpha virt. eigenvalues -- 3.10080 3.11547 3.15299 3.16700 3.19324 Alpha virt. eigenvalues -- 3.22033 3.23498 3.24052 3.25633 3.27810 Alpha virt. eigenvalues -- 3.28338 3.30086 3.30782 3.32476 3.33774 Alpha virt. eigenvalues -- 3.34432 3.35372 3.36868 3.37547 3.38782 Alpha virt. eigenvalues -- 3.38928 3.40959 3.41650 3.44215 3.44946 Alpha virt. eigenvalues -- 3.46291 3.47393 3.47988 3.49501 3.50339 Alpha virt. eigenvalues -- 3.50972 3.51659 3.53499 3.53889 3.54960 Alpha virt. eigenvalues -- 3.55846 3.57266 3.58248 3.59375 3.60177 Alpha virt. eigenvalues -- 3.60355 3.60501 3.61646 3.63067 3.63780 Alpha virt. eigenvalues -- 3.66226 3.67789 3.68872 3.69049 3.71043 Alpha virt. eigenvalues -- 3.72357 3.73371 3.74499 3.74837 3.75394 Alpha virt. eigenvalues -- 3.76419 3.79035 3.79299 3.80152 3.80839 Alpha virt. eigenvalues -- 3.81906 3.82678 3.83506 3.84650 3.85859 Alpha virt. eigenvalues -- 3.88072 3.89388 3.89927 3.91510 3.92457 Alpha virt. eigenvalues -- 3.93819 3.95543 3.96278 3.97776 3.98428 Alpha virt. eigenvalues -- 3.98678 3.99433 4.01001 4.02788 4.04417 Alpha virt. eigenvalues -- 4.04844 4.06015 4.06300 4.07446 4.08833 Alpha virt. eigenvalues -- 4.09449 4.10640 4.11474 4.12276 4.14018 Alpha virt. eigenvalues -- 4.15079 4.15204 4.16501 4.18819 4.19305 Alpha virt. eigenvalues -- 4.20076 4.21563 4.23864 4.25093 4.25229 Alpha virt. eigenvalues -- 4.26611 4.27791 4.29510 4.31130 4.33137 Alpha virt. eigenvalues -- 4.34351 4.36885 4.37741 4.38925 4.41685 Alpha virt. eigenvalues -- 4.42625 4.42945 4.43574 4.44847 4.45214 Alpha virt. eigenvalues -- 4.47548 4.47827 4.49373 4.50375 4.52212 Alpha virt. eigenvalues -- 4.53853 4.55475 4.56507 4.57401 4.58644 Alpha virt. eigenvalues -- 4.59924 4.61121 4.62418 4.63196 4.63485 Alpha virt. eigenvalues -- 4.64881 4.65755 4.67378 4.68362 4.69135 Alpha virt. eigenvalues -- 4.70983 4.71893 4.72931 4.74195 4.75162 Alpha virt. eigenvalues -- 4.77030 4.79871 4.80738 4.82003 4.83939 Alpha virt. eigenvalues -- 4.85468 4.86319 4.89038 4.90862 4.91918 Alpha virt. eigenvalues -- 4.93331 4.95136 4.95366 4.97006 4.99366 Alpha virt. eigenvalues -- 5.00087 5.02436 5.03811 5.04402 5.06810 Alpha virt. eigenvalues -- 5.07053 5.08103 5.10185 5.11906 5.12519 Alpha virt. eigenvalues -- 5.14123 5.14776 5.15594 5.18017 5.19402 Alpha virt. eigenvalues -- 5.20974 5.21692 5.22436 5.23867 5.24952 Alpha virt. eigenvalues -- 5.27341 5.27899 5.28375 5.28804 5.32931 Alpha virt. eigenvalues -- 5.34488 5.35555 5.37358 5.40441 5.40828 Alpha virt. eigenvalues -- 5.43831 5.45802 5.46775 5.48695 5.49370 Alpha virt. eigenvalues -- 5.51558 5.52642 5.54811 5.56745 5.58099 Alpha virt. eigenvalues -- 5.61231 5.62247 5.64588 5.66656 5.71546 Alpha virt. eigenvalues -- 5.72692 5.74932 5.81039 5.83147 5.86004 Alpha virt. eigenvalues -- 5.89498 5.90046 5.92758 5.93262 5.97174 Alpha virt. eigenvalues -- 5.97546 5.98560 5.99858 6.03107 6.04557 Alpha virt. eigenvalues -- 6.08441 6.09325 6.10959 6.12343 6.17025 Alpha virt. eigenvalues -- 6.20133 6.21146 6.29101 6.32570 6.34476 Alpha virt. eigenvalues -- 6.35444 6.40206 6.45895 6.50757 6.53492 Alpha virt. eigenvalues -- 6.54021 6.56615 6.58704 6.59768 6.63095 Alpha virt. eigenvalues -- 6.63529 6.67406 6.68605 6.68895 6.72197 Alpha virt. eigenvalues -- 6.72919 6.74588 6.76064 6.80097 6.81059 Alpha virt. eigenvalues -- 6.82894 6.89297 6.91313 6.94093 6.95691 Alpha virt. eigenvalues -- 6.98334 6.99309 7.01915 7.02824 7.06319 Alpha virt. eigenvalues -- 7.08670 7.09741 7.11739 7.14775 7.18531 Alpha virt. eigenvalues -- 7.20290 7.24882 7.29465 7.34108 7.39198 Alpha virt. eigenvalues -- 7.43249 7.48395 7.52142 7.61073 7.64561 Alpha virt. eigenvalues -- 7.69778 7.76378 7.92253 7.96613 8.03931 Alpha virt. eigenvalues -- 8.24558 8.41910 8.49580 14.42944 15.52706 Alpha virt. eigenvalues -- 15.95200 15.96200 17.51485 17.79111 17.95099 Alpha virt. eigenvalues -- 18.32803 19.00850 19.72866 Beta occ. eigenvalues -- -19.35445 -19.33874 -19.31036 -19.28733 -10.36643 Beta occ. eigenvalues -- -10.36574 -10.29951 -10.28759 -10.27775 -10.27685 Beta occ. eigenvalues -- -1.27327 -1.22709 -1.05749 -0.96572 -0.89394 Beta occ. eigenvalues -- -0.86399 -0.80104 -0.78299 -0.72003 -0.67065 Beta occ. eigenvalues -- -0.63419 -0.61152 -0.59710 -0.56121 -0.55642 Beta occ. eigenvalues -- -0.53113 -0.52236 -0.51455 -0.49652 -0.48499 Beta occ. eigenvalues -- -0.47603 -0.46569 -0.45384 -0.45071 -0.44155 Beta occ. eigenvalues -- -0.42755 -0.40831 -0.40622 -0.38428 -0.31459 Beta virt. eigenvalues -- -0.04648 0.02620 0.03389 0.03591 0.04485 Beta virt. eigenvalues -- 0.04986 0.05391 0.05748 0.06070 0.07078 Beta virt. eigenvalues -- 0.07393 0.07809 0.08289 0.08464 0.09077 Beta virt. eigenvalues -- 0.09752 0.10116 0.11041 0.11363 0.12626 Beta virt. eigenvalues -- 0.12763 0.13182 0.13350 0.13555 0.13835 Beta virt. eigenvalues -- 0.14280 0.14633 0.14822 0.15421 0.15557 Beta virt. eigenvalues -- 0.15908 0.16699 0.17363 0.17746 0.17878 Beta virt. eigenvalues -- 0.18212 0.18713 0.19010 0.20057 0.20444 Beta virt. eigenvalues -- 0.20981 0.21625 0.22023 0.22778 0.22991 Beta virt. eigenvalues -- 0.23465 0.23864 0.24623 0.24735 0.25259 Beta virt. eigenvalues -- 0.25822 0.26175 0.26496 0.26964 0.27319 Beta virt. eigenvalues -- 0.27862 0.28406 0.28759 0.29310 0.29576 Beta virt. eigenvalues -- 0.30010 0.30698 0.30922 0.32045 0.32321 Beta virt. eigenvalues -- 0.32864 0.33419 0.34108 0.34279 0.34758 Beta virt. eigenvalues -- 0.35065 0.35849 0.35989 0.36433 0.36670 Beta virt. eigenvalues -- 0.36907 0.37514 0.38090 0.38242 0.38529 Beta virt. eigenvalues -- 0.39234 0.39770 0.40015 0.40440 0.40911 Beta virt. eigenvalues -- 0.41176 0.41504 0.41847 0.42458 0.42482 Beta virt. eigenvalues -- 0.43046 0.43398 0.43733 0.44214 0.44806 Beta virt. eigenvalues -- 0.45137 0.45427 0.46188 0.46492 0.46718 Beta virt. eigenvalues -- 0.47442 0.47699 0.47966 0.48608 0.49546 Beta virt. eigenvalues -- 0.49772 0.50033 0.50350 0.50903 0.51349 Beta virt. eigenvalues -- 0.51834 0.52451 0.53020 0.53072 0.53464 Beta virt. eigenvalues -- 0.53935 0.54901 0.55441 0.55832 0.56157 Beta virt. eigenvalues -- 0.57125 0.57306 0.57635 0.57836 0.58229 Beta virt. eigenvalues -- 0.58921 0.59716 0.60027 0.60463 0.61837 Beta virt. eigenvalues -- 0.62032 0.62912 0.63110 0.63742 0.64695 Beta virt. eigenvalues -- 0.64840 0.66220 0.66652 0.67133 0.67871 Beta virt. eigenvalues -- 0.68920 0.69181 0.69665 0.69815 0.71081 Beta virt. eigenvalues -- 0.72138 0.72570 0.72782 0.73706 0.73961 Beta virt. eigenvalues -- 0.74535 0.75933 0.77177 0.77671 0.77861 Beta virt. eigenvalues -- 0.78654 0.79332 0.79537 0.80134 0.80710 Beta virt. eigenvalues -- 0.81057 0.81450 0.82481 0.82582 0.83000 Beta virt. eigenvalues -- 0.83904 0.84299 0.84653 0.85636 0.86515 Beta virt. eigenvalues -- 0.86834 0.87393 0.87895 0.88699 0.88972 Beta virt. eigenvalues -- 0.89585 0.90121 0.90355 0.90675 0.91185 Beta virt. eigenvalues -- 0.91889 0.92249 0.92814 0.93047 0.93778 Beta virt. eigenvalues -- 0.94212 0.94913 0.95629 0.96459 0.96523 Beta virt. eigenvalues -- 0.97304 0.97880 0.98396 0.99002 1.00111 Beta virt. eigenvalues -- 1.00152 1.00616 1.01222 1.01747 1.02009 Beta virt. eigenvalues -- 1.02418 1.03569 1.04077 1.04926 1.05417 Beta virt. eigenvalues -- 1.05902 1.06397 1.07218 1.07650 1.08726 Beta virt. eigenvalues -- 1.09860 1.09921 1.10650 1.11582 1.12165 Beta virt. eigenvalues -- 1.12638 1.12906 1.13639 1.14125 1.14985 Beta virt. eigenvalues -- 1.15188 1.15789 1.16424 1.16930 1.18283 Beta virt. eigenvalues -- 1.18985 1.20086 1.20223 1.20680 1.20805 Beta virt. eigenvalues -- 1.21802 1.22401 1.22921 1.24451 1.24761 Beta virt. eigenvalues -- 1.25481 1.26562 1.26796 1.27479 1.28604 Beta virt. eigenvalues -- 1.29154 1.29735 1.30217 1.30464 1.31680 Beta virt. eigenvalues -- 1.32045 1.32532 1.33003 1.34002 1.34854 Beta virt. eigenvalues -- 1.35784 1.35935 1.38185 1.38288 1.39000 Beta virt. eigenvalues -- 1.39148 1.40319 1.40697 1.40970 1.42072 Beta virt. eigenvalues -- 1.42710 1.44190 1.45050 1.45159 1.45750 Beta virt. eigenvalues -- 1.46627 1.47249 1.47694 1.48301 1.49211 Beta virt. eigenvalues -- 1.49815 1.50644 1.50858 1.52144 1.52518 Beta virt. eigenvalues -- 1.53270 1.54538 1.54977 1.55909 1.56193 Beta virt. eigenvalues -- 1.56469 1.57426 1.58050 1.58919 1.58949 Beta virt. eigenvalues -- 1.59817 1.60082 1.60212 1.61539 1.62331 Beta virt. eigenvalues -- 1.62702 1.63024 1.63418 1.63897 1.64633 Beta virt. eigenvalues -- 1.65363 1.65903 1.66516 1.66659 1.68316 Beta virt. eigenvalues -- 1.68614 1.69840 1.70223 1.70959 1.71195 Beta virt. eigenvalues -- 1.72113 1.72307 1.73267 1.73960 1.74801 Beta virt. eigenvalues -- 1.75211 1.75939 1.76553 1.77235 1.78910 Beta virt. eigenvalues -- 1.79022 1.79770 1.80771 1.81536 1.81849 Beta virt. eigenvalues -- 1.83125 1.83728 1.84252 1.85385 1.86126 Beta virt. eigenvalues -- 1.86541 1.87970 1.88672 1.89687 1.90204 Beta virt. eigenvalues -- 1.90547 1.92752 1.93126 1.93965 1.94429 Beta virt. eigenvalues -- 1.95657 1.96849 1.97144 1.99024 1.99462 Beta virt. eigenvalues -- 1.99730 2.00599 2.00952 2.01813 2.03604 Beta virt. eigenvalues -- 2.04666 2.04991 2.05700 2.05940 2.07335 Beta virt. eigenvalues -- 2.08037 2.10403 2.11178 2.11807 2.12358 Beta virt. eigenvalues -- 2.13673 2.14261 2.14935 2.15770 2.16215 Beta virt. eigenvalues -- 2.17651 2.17967 2.18642 2.20085 2.20667 Beta virt. eigenvalues -- 2.21430 2.22677 2.23125 2.24078 2.25633 Beta virt. eigenvalues -- 2.26196 2.27128 2.28217 2.29265 2.31667 Beta virt. eigenvalues -- 2.31822 2.32534 2.32888 2.33778 2.34783 Beta virt. eigenvalues -- 2.37082 2.37679 2.38702 2.39972 2.40200 Beta virt. eigenvalues -- 2.41395 2.42998 2.43822 2.45822 2.45910 Beta virt. eigenvalues -- 2.47018 2.47940 2.50483 2.51604 2.52571 Beta virt. eigenvalues -- 2.52815 2.55180 2.56841 2.57626 2.58555 Beta virt. eigenvalues -- 2.59977 2.60832 2.64279 2.64943 2.67191 Beta virt. eigenvalues -- 2.69330 2.69602 2.71626 2.72204 2.74808 Beta virt. eigenvalues -- 2.75800 2.77337 2.78576 2.80033 2.81084 Beta virt. eigenvalues -- 2.85118 2.85277 2.87535 2.88708 2.89430 Beta virt. eigenvalues -- 2.90848 2.92695 2.95161 2.96102 2.99002 Beta virt. eigenvalues -- 3.00260 3.00846 3.04328 3.05395 3.06303 Beta virt. eigenvalues -- 3.08408 3.10267 3.11769 3.15464 3.16986 Beta virt. eigenvalues -- 3.19572 3.22347 3.23700 3.24344 3.25858 Beta virt. eigenvalues -- 3.27985 3.28493 3.30331 3.30985 3.32769 Beta virt. eigenvalues -- 3.33937 3.34707 3.35773 3.37212 3.38021 Beta virt. eigenvalues -- 3.39047 3.39134 3.41070 3.41799 3.44434 Beta virt. eigenvalues -- 3.45111 3.46461 3.47578 3.48163 3.49657 Beta virt. eigenvalues -- 3.50481 3.51366 3.52028 3.53760 3.54190 Beta virt. eigenvalues -- 3.55102 3.56010 3.57442 3.58497 3.59556 Beta virt. eigenvalues -- 3.60320 3.60616 3.60814 3.61819 3.63304 Beta virt. eigenvalues -- 3.63957 3.66505 3.67982 3.69028 3.69335 Beta virt. eigenvalues -- 3.71223 3.72467 3.73701 3.74621 3.75015 Beta virt. eigenvalues -- 3.75505 3.76582 3.79171 3.79431 3.80350 Beta virt. eigenvalues -- 3.81081 3.82162 3.82794 3.83674 3.84883 Beta virt. eigenvalues -- 3.86132 3.88258 3.89610 3.90112 3.91957 Beta virt. eigenvalues -- 3.92788 3.94012 3.95822 3.96440 3.97949 Beta virt. eigenvalues -- 3.98632 3.98981 3.99793 4.01292 4.03027 Beta virt. eigenvalues -- 4.04558 4.05042 4.06198 4.06497 4.07666 Beta virt. eigenvalues -- 4.09050 4.09583 4.10798 4.11660 4.12531 Beta virt. eigenvalues -- 4.14105 4.15379 4.15850 4.16675 4.19038 Beta virt. eigenvalues -- 4.19607 4.20228 4.21731 4.24173 4.25315 Beta virt. eigenvalues -- 4.25691 4.26718 4.28207 4.29780 4.31247 Beta virt. eigenvalues -- 4.33561 4.34693 4.37157 4.37871 4.39100 Beta virt. eigenvalues -- 4.42149 4.42928 4.43204 4.43807 4.45243 Beta virt. eigenvalues -- 4.45420 4.47835 4.48090 4.49606 4.50565 Beta virt. eigenvalues -- 4.52469 4.53989 4.55625 4.56627 4.57605 Beta virt. eigenvalues -- 4.58758 4.60154 4.61245 4.62587 4.63342 Beta virt. eigenvalues -- 4.63567 4.65070 4.65824 4.67497 4.68542 Beta virt. eigenvalues -- 4.69354 4.71151 4.72222 4.73106 4.74403 Beta virt. eigenvalues -- 4.75334 4.77198 4.80095 4.80904 4.82297 Beta virt. eigenvalues -- 4.84021 4.85667 4.86538 4.89351 4.90986 Beta virt. eigenvalues -- 4.92047 4.93483 4.95263 4.95548 4.97209 Beta virt. eigenvalues -- 4.99524 5.00221 5.02615 5.03907 5.04621 Beta virt. eigenvalues -- 5.06955 5.07145 5.08195 5.10358 5.12111 Beta virt. eigenvalues -- 5.12656 5.14269 5.14885 5.15772 5.18214 Beta virt. eigenvalues -- 5.19527 5.21044 5.21810 5.22501 5.24066 Beta virt. eigenvalues -- 5.25046 5.27460 5.27995 5.28506 5.28908 Beta virt. eigenvalues -- 5.33071 5.34575 5.35716 5.37562 5.40556 Beta virt. eigenvalues -- 5.40995 5.43966 5.45928 5.46901 5.48825 Beta virt. eigenvalues -- 5.49438 5.51642 5.52863 5.54940 5.56919 Beta virt. eigenvalues -- 5.58214 5.61315 5.62537 5.64830 5.66883 Beta virt. eigenvalues -- 5.71887 5.72949 5.75196 5.81306 5.83432 Beta virt. eigenvalues -- 5.86262 5.89733 5.90214 5.92885 5.93788 Beta virt. eigenvalues -- 5.97262 5.97867 5.98798 6.00104 6.03216 Beta virt. eigenvalues -- 6.04700 6.08659 6.09475 6.11076 6.12546 Beta virt. eigenvalues -- 6.17527 6.20431 6.21724 6.29425 6.33045 Beta virt. eigenvalues -- 6.35215 6.35830 6.40495 6.46054 6.51775 Beta virt. eigenvalues -- 6.53779 6.54156 6.56931 6.58929 6.59996 Beta virt. eigenvalues -- 6.63546 6.64934 6.68034 6.69142 6.69562 Beta virt. eigenvalues -- 6.72676 6.73686 6.75433 6.76641 6.80450 Beta virt. eigenvalues -- 6.82259 6.83216 6.89619 6.92068 6.94807 Beta virt. eigenvalues -- 6.96779 6.98459 6.99842 7.03128 7.03399 Beta virt. eigenvalues -- 7.07084 7.10002 7.11658 7.12422 7.15354 Beta virt. eigenvalues -- 7.19325 7.22275 7.25460 7.30334 7.35651 Beta virt. eigenvalues -- 7.39847 7.43912 7.48989 7.52912 7.62631 Beta virt. eigenvalues -- 7.65128 7.70574 7.77952 7.92657 7.97425 Beta virt. eigenvalues -- 8.05897 8.24678 8.42164 8.50065 14.44436 Beta virt. eigenvalues -- 15.53091 15.95385 15.96342 17.51547 17.79192 Beta virt. eigenvalues -- 17.95250 18.33013 19.01228 19.73047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.280905 0.427900 0.398617 0.534062 -0.900454 0.028688 2 H 0.427900 0.391463 -0.024145 0.011922 0.000153 -0.013076 3 H 0.398617 -0.024145 0.397865 0.009211 -0.053362 -0.070155 4 H 0.534062 0.011922 0.009211 0.395120 -0.085214 -0.015628 5 C -0.900454 0.000153 -0.053362 -0.085214 7.321459 -0.690197 6 C 0.028688 -0.013076 -0.070155 -0.015628 -0.690197 7.501113 7 H -0.097754 -0.017497 -0.005575 -0.009075 -0.155588 0.187661 8 C 0.000156 0.014433 -0.001679 0.002354 -0.128400 -0.243200 9 H 0.003263 0.001302 0.001026 0.000243 -0.031085 -0.206087 10 H 0.009515 0.001138 -0.000371 -0.000079 -0.072941 -0.014814 11 C 0.000213 -0.000233 0.000320 0.000280 -0.029838 0.015224 12 H 0.000704 0.000012 -0.000029 0.000053 0.007328 -0.044807 13 H -0.000692 -0.000056 0.000175 -0.000039 0.006890 0.023824 14 H 0.000411 0.000210 -0.000261 -0.000078 -0.001362 -0.002428 15 C -0.159106 -0.024777 0.020276 -0.045339 -0.602457 -0.231383 16 H 0.015401 0.002464 0.003180 -0.003163 -0.036104 -0.080844 17 H -0.040364 -0.008863 -0.002309 -0.003341 0.014375 0.018865 18 H -0.045397 -0.006628 0.001489 -0.013955 -0.172416 0.012499 19 O 0.132448 -0.006023 0.006373 0.002575 -0.675674 0.097408 20 O -0.072328 -0.006343 -0.008151 -0.005921 0.065917 -0.294896 21 O 0.017716 -0.006020 0.024786 0.007235 0.071378 -0.603696 22 O 0.003201 -0.003743 -0.003634 0.000228 0.017216 -0.165538 23 H -0.000303 0.000723 -0.001090 -0.000219 -0.012016 0.020232 7 8 9 10 11 12 1 C -0.097754 0.000156 0.003263 0.009515 0.000213 0.000704 2 H -0.017497 0.014433 0.001302 0.001138 -0.000233 0.000012 3 H -0.005575 -0.001679 0.001026 -0.000371 0.000320 -0.000029 4 H -0.009075 0.002354 0.000243 -0.000079 0.000280 0.000053 5 C -0.155588 -0.128400 -0.031085 -0.072941 -0.029838 0.007328 6 C 0.187661 -0.243200 -0.206087 -0.014814 0.015224 -0.044807 7 H 0.737761 -0.092402 -0.052081 0.010987 -0.010527 -0.021123 8 C -0.092402 5.932829 0.365696 0.499228 -0.148262 0.014683 9 H -0.052081 0.365696 0.692617 -0.090001 -0.078858 0.016388 10 H 0.010987 0.499228 -0.090001 0.556168 -0.069927 -0.016514 11 C -0.010527 -0.148262 -0.078858 -0.069927 6.149160 0.378546 12 H -0.021123 0.014683 0.016388 -0.016514 0.378546 0.377441 13 H 0.006314 -0.066646 -0.017113 -0.012084 0.458267 -0.018801 14 H -0.021727 0.003639 -0.009077 -0.005776 0.396245 0.004684 15 C 0.031805 0.017627 -0.007518 0.001491 0.007732 -0.000328 16 H -0.005337 0.003172 -0.019272 -0.000340 0.005139 -0.000093 17 H 0.003471 -0.004428 -0.002737 -0.003423 -0.001698 -0.000104 18 H 0.007397 0.013009 -0.000778 0.001515 0.000623 -0.000096 19 O 0.002429 0.064037 0.018731 0.004888 0.009966 0.001387 20 O 0.014283 0.058707 0.026663 0.000206 -0.001453 -0.000148 21 O 0.019939 0.073821 0.015502 0.005928 0.032725 -0.004073 22 O -0.019069 -0.020639 0.031713 -0.043717 -0.043728 0.003925 23 H 0.010036 0.014367 -0.003211 0.006276 0.001185 -0.005675 13 14 15 16 17 18 1 C -0.000692 0.000411 -0.159106 0.015401 -0.040364 -0.045397 2 H -0.000056 0.000210 -0.024777 0.002464 -0.008863 -0.006628 3 H 0.000175 -0.000261 0.020276 0.003180 -0.002309 0.001489 4 H -0.000039 -0.000078 -0.045339 -0.003163 -0.003341 -0.013955 5 C 0.006890 -0.001362 -0.602457 -0.036104 0.014375 -0.172416 6 C 0.023824 -0.002428 -0.231383 -0.080844 0.018865 0.012499 7 H 0.006314 -0.021727 0.031805 -0.005337 0.003471 0.007397 8 C -0.066646 0.003639 0.017627 0.003172 -0.004428 0.013009 9 H -0.017113 -0.009077 -0.007518 -0.019272 -0.002737 -0.000778 10 H -0.012084 -0.005776 0.001491 -0.000340 -0.003423 0.001515 11 C 0.458267 0.396245 0.007732 0.005139 -0.001698 0.000623 12 H -0.018801 0.004684 -0.000328 -0.000093 -0.000104 -0.000096 13 H 0.388503 0.000349 0.002254 0.001399 -0.000140 0.000138 14 H 0.000349 0.372604 0.003608 0.000832 0.000126 -0.000003 15 C 0.002254 0.003608 6.926202 0.413265 0.392979 0.515888 16 H 0.001399 0.000832 0.413265 0.497782 -0.050277 -0.022528 17 H -0.000140 0.000126 0.392979 -0.050277 0.404710 0.007337 18 H 0.000138 -0.000003 0.515888 -0.022528 0.007337 0.474149 19 O -0.000701 0.001067 0.027322 0.025129 -0.007757 0.006459 20 O 0.002126 0.016261 0.003530 -0.003290 -0.001130 0.002987 21 O -0.000962 -0.001021 0.012022 -0.001142 -0.001372 0.000439 22 O -0.005816 0.000745 0.006256 -0.001978 -0.000362 -0.000423 23 H -0.000279 0.000695 -0.001109 -0.000099 -0.000009 -0.000033 19 20 21 22 23 1 C 0.132448 -0.072328 0.017716 0.003201 -0.000303 2 H -0.006023 -0.006343 -0.006020 -0.003743 0.000723 3 H 0.006373 -0.008151 0.024786 -0.003634 -0.001090 4 H 0.002575 -0.005921 0.007235 0.000228 -0.000219 5 C -0.675674 0.065917 0.071378 0.017216 -0.012016 6 C 0.097408 -0.294896 -0.603696 -0.165538 0.020232 7 H 0.002429 0.014283 0.019939 -0.019069 0.010036 8 C 0.064037 0.058707 0.073821 -0.020639 0.014367 9 H 0.018731 0.026663 0.015502 0.031713 -0.003211 10 H 0.004888 0.000206 0.005928 -0.043717 0.006276 11 C 0.009966 -0.001453 0.032725 -0.043728 0.001185 12 H 0.001387 -0.000148 -0.004073 0.003925 -0.005675 13 H -0.000701 0.002126 -0.000962 -0.005816 -0.000279 14 H 0.001067 0.016261 -0.001021 0.000745 0.000695 15 C 0.027322 0.003530 0.012022 0.006256 -0.001109 16 H 0.025129 -0.003290 -0.001142 -0.001978 -0.000099 17 H -0.007757 -0.001130 -0.001372 -0.000362 -0.000009 18 H 0.006459 0.002987 0.000439 -0.000423 -0.000033 19 O 9.171729 -0.212318 0.020617 0.003566 -0.000297 20 O -0.212318 8.930956 0.023572 0.004057 0.000411 21 O 0.020617 0.023572 9.070594 -0.202411 0.029417 22 O 0.003566 0.004057 -0.202411 8.597326 0.142961 23 H -0.000297 0.000411 0.029417 0.142961 0.665584 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.016883 -0.000468 -0.002079 0.000423 0.019638 0.001814 2 H -0.000468 0.000845 -0.001950 -0.000156 -0.000140 0.011529 3 H -0.002079 -0.001950 0.004482 0.000859 0.003431 -0.015121 4 H 0.000423 -0.000156 0.000859 0.002494 -0.004952 -0.006253 5 C 0.019638 -0.000140 0.003431 -0.004952 0.045416 -0.133179 6 C 0.001814 0.011529 -0.015121 -0.006253 -0.133179 1.103134 7 H -0.003477 -0.000322 -0.000680 -0.000066 -0.006801 0.020309 8 C 0.001745 -0.000496 0.001016 0.000810 0.011946 -0.046159 9 H -0.000124 -0.000178 0.000122 0.000127 0.000835 -0.037338 10 H -0.000187 -0.000061 0.000035 0.000005 -0.001887 0.006725 11 C -0.000077 -0.000137 0.000155 0.000053 0.002475 0.016439 12 H -0.000207 -0.000010 -0.000005 -0.000016 0.000873 -0.004298 13 H 0.000019 -0.000036 0.000021 0.000020 0.000163 -0.001277 14 H -0.000241 0.000010 -0.000100 -0.000006 0.001785 -0.004802 15 C -0.004232 -0.004414 0.002564 0.002985 -0.024039 -0.026019 16 H -0.000648 -0.000319 0.000082 0.000290 0.001357 -0.004182 17 H 0.001976 0.001159 -0.000321 -0.000698 0.004552 0.005100 18 H -0.000303 0.000052 -0.000080 0.000237 0.000051 -0.001093 19 O -0.009171 -0.000730 0.001627 0.000548 0.011128 0.007656 20 O 0.009298 -0.000518 0.001431 0.001394 0.029077 -0.188365 21 O -0.000436 -0.003667 0.004114 0.001101 0.025690 -0.143029 22 O -0.000754 -0.000834 0.000506 0.000073 0.004619 -0.028993 23 H 0.000067 0.000138 -0.000016 -0.000017 -0.000954 0.012040 7 8 9 10 11 12 1 C -0.003477 0.001745 -0.000124 -0.000187 -0.000077 -0.000207 2 H -0.000322 -0.000496 -0.000178 -0.000061 -0.000137 -0.000010 3 H -0.000680 0.001016 0.000122 0.000035 0.000155 -0.000005 4 H -0.000066 0.000810 0.000127 0.000005 0.000053 -0.000016 5 C -0.006801 0.011946 0.000835 -0.001887 0.002475 0.000873 6 C 0.020309 -0.046159 -0.037338 0.006725 0.016439 -0.004298 7 H -0.061850 0.001358 0.003359 0.000209 -0.000740 0.000973 8 C 0.001358 0.011119 -0.004796 0.002197 -0.006526 0.000965 9 H 0.003359 -0.004796 0.016648 -0.000889 -0.004420 0.001201 10 H 0.000209 0.002197 -0.000889 0.006933 -0.001245 -0.000999 11 C -0.000740 -0.006526 -0.004420 -0.001245 0.017081 -0.001375 12 H 0.000973 0.000965 0.001201 -0.000999 -0.001375 -0.002042 13 H -0.000591 -0.000692 -0.001189 0.000337 0.002513 0.001265 14 H 0.000368 0.002833 0.000931 -0.000195 -0.002033 0.000156 15 C 0.000096 -0.005036 0.004672 -0.000985 -0.000253 0.000197 16 H -0.000899 0.001600 -0.000018 -0.000661 -0.000008 0.000027 17 H -0.000047 0.000478 -0.000703 0.000479 -0.000128 -0.000001 18 H -0.000263 -0.000414 0.000132 -0.000067 -0.000049 0.000016 19 O 0.007078 -0.001854 -0.004622 0.000139 -0.000306 -0.000190 20 O -0.066622 0.011750 0.011987 0.000718 -0.001884 0.000916 21 O 0.002251 0.006650 0.003190 -0.002449 -0.000766 0.000662 22 O 0.002660 -0.003911 0.001779 0.000430 -0.000672 0.000656 23 H -0.000828 -0.000881 -0.000065 -0.000273 -0.000294 -0.000239 13 14 15 16 17 18 1 C 0.000019 -0.000241 -0.004232 -0.000648 0.001976 -0.000303 2 H -0.000036 0.000010 -0.004414 -0.000319 0.001159 0.000052 3 H 0.000021 -0.000100 0.002564 0.000082 -0.000321 -0.000080 4 H 0.000020 -0.000006 0.002985 0.000290 -0.000698 0.000237 5 C 0.000163 0.001785 -0.024039 0.001357 0.004552 0.000051 6 C -0.001277 -0.004802 -0.026019 -0.004182 0.005100 -0.001093 7 H -0.000591 0.000368 0.000096 -0.000899 -0.000047 -0.000263 8 C -0.000692 0.002833 -0.005036 0.001600 0.000478 -0.000414 9 H -0.001189 0.000931 0.004672 -0.000018 -0.000703 0.000132 10 H 0.000337 -0.000195 -0.000985 -0.000661 0.000479 -0.000067 11 C 0.002513 -0.002033 -0.000253 -0.000008 -0.000128 -0.000049 12 H 0.001265 0.000156 0.000197 0.000027 -0.000001 0.000016 13 H -0.002726 0.000295 0.000291 0.000039 -0.000064 -0.000001 14 H 0.000295 -0.001147 -0.000606 -0.000090 0.000031 -0.000020 15 C 0.000291 -0.000606 0.056261 0.000790 -0.013491 0.005357 16 H 0.000039 -0.000090 0.000790 0.000188 0.000223 -0.000125 17 H -0.000064 0.000031 -0.013491 0.000223 0.002458 -0.000544 18 H -0.000001 -0.000020 0.005357 -0.000125 -0.000544 -0.001453 19 O 0.000017 -0.000853 0.001119 -0.000092 -0.000182 0.000895 20 O 0.000212 0.001735 0.013621 0.001468 -0.001505 -0.000144 21 O 0.000139 0.000680 0.002431 0.000210 -0.000483 0.000232 22 O 0.000258 -0.000117 0.003133 0.000186 -0.000504 0.000103 23 H -0.000061 -0.000063 -0.000557 -0.000086 0.000064 -0.000021 19 20 21 22 23 1 C -0.009171 0.009298 -0.000436 -0.000754 0.000067 2 H -0.000730 -0.000518 -0.003667 -0.000834 0.000138 3 H 0.001627 0.001431 0.004114 0.000506 -0.000016 4 H 0.000548 0.001394 0.001101 0.000073 -0.000017 5 C 0.011128 0.029077 0.025690 0.004619 -0.000954 6 C 0.007656 -0.188365 -0.143029 -0.028993 0.012040 7 H 0.007078 -0.066622 0.002251 0.002660 -0.000828 8 C -0.001854 0.011750 0.006650 -0.003911 -0.000881 9 H -0.004622 0.011987 0.003190 0.001779 -0.000065 10 H 0.000139 0.000718 -0.002449 0.000430 -0.000273 11 C -0.000306 -0.001884 -0.000766 -0.000672 -0.000294 12 H -0.000190 0.000916 0.000662 0.000656 -0.000239 13 H 0.000017 0.000212 0.000139 0.000258 -0.000061 14 H -0.000853 0.001735 0.000680 -0.000117 -0.000063 15 C 0.001119 0.013621 0.002431 0.003133 -0.000557 16 H -0.000092 0.001468 0.000210 0.000186 -0.000086 17 H -0.000182 -0.001505 -0.000483 -0.000504 0.000064 18 H 0.000895 -0.000144 0.000232 0.000103 -0.000021 19 O 0.048881 -0.034914 -0.002106 -0.000587 0.000073 20 O -0.034914 0.638894 0.021193 0.003956 -0.000886 21 O -0.002106 0.021193 0.181519 -0.000701 -0.002878 22 O -0.000587 0.003956 -0.000701 0.012669 -0.003523 23 H 0.000073 -0.000886 -0.002878 -0.003523 0.003352 Mulliken charges and spin densities: 1 2 1 C -1.536804 -0.004307 2 H 0.265685 -0.000703 3 H 0.307440 0.000091 4 H 0.218768 -0.000747 5 C 2.142392 -0.008915 6 C 0.771236 0.544639 7 H 0.475673 -0.104527 8 C -0.372102 -0.016299 9 H 0.344673 -0.009358 10 H 0.232646 0.008308 11 C -1.071101 0.017802 12 H 0.306640 -0.001477 13 H 0.233088 -0.001049 14 H 0.240257 -0.001449 15 C -1.310239 0.013884 16 H 0.256706 -0.000669 17 H 0.286451 -0.002150 18 H 0.218326 0.002497 19 O -0.693360 0.023552 20 O -0.543697 0.452812 21 O -0.604996 0.093544 22 O -0.300136 -0.009569 23 H 0.132453 0.004090 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.744912 -0.005666 5 C 2.142392 -0.008915 6 C 0.771236 0.544639 8 C 0.205218 -0.017349 11 C -0.291116 0.013827 15 C -0.548756 0.013562 19 O -0.693360 0.023552 20 O -0.068024 0.348285 21 O -0.604996 0.093544 22 O -0.167683 -0.005479 Electronic spatial extent (au): = 1512.9142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6023 Y= 2.1146 Z= 0.9135 Tot= 2.8059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1058 YY= -64.7817 ZZ= -59.8555 XY= -2.9122 XZ= -5.7860 YZ= -5.8509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1419 YY= -3.5341 ZZ= 1.3922 XY= -2.9122 XZ= -5.7860 YZ= -5.8509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6078 YYY= 10.4374 ZZZ= -5.5351 XYY= 10.0681 XXY= 10.7217 XXZ= -7.2911 XZZ= 9.1607 YZZ= 9.2522 YYZ= -3.2718 XYZ= -6.0706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -991.6995 YYYY= -541.5214 ZZZZ= -366.7440 XXXY= 38.1275 XXXZ= -24.8251 YYYX= 28.0011 YYYZ= -16.1056 ZZZX= -10.1846 ZZZY= -10.6212 XXYY= -255.8858 XXZZ= -218.0303 YYZZ= -143.9106 XXYZ= -23.5978 YYXZ= -17.4855 ZZXY= 16.8012 N-N= 6.212661765898D+02 E-N=-2.500385165168D+03 KE= 5.340403637726D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00180 -2.01853 -0.72026 -0.67331 2 H(1) -0.00008 -0.33689 -0.12021 -0.11238 3 H(1) -0.00011 -0.49503 -0.17664 -0.16512 4 H(1) -0.00008 -0.33547 -0.11970 -0.11190 5 C(13) -0.01591 -17.88948 -6.38341 -5.96729 6 C(13) 0.04286 48.18649 17.19414 16.07328 7 H(1) -0.01200 -53.62248 -19.13383 -17.88653 8 C(13) 0.00438 4.91933 1.75534 1.64091 9 H(1) 0.00036 1.61375 0.57583 0.53829 10 H(1) 0.00856 38.25485 13.65028 12.76044 11 C(13) 0.01337 15.02662 5.36187 5.01234 12 H(1) -0.00020 -0.89584 -0.31966 -0.29882 13 H(1) -0.00018 -0.80561 -0.28746 -0.26872 14 H(1) -0.00022 -0.98586 -0.35178 -0.32885 15 C(13) 0.00363 4.08465 1.45750 1.36249 16 H(1) -0.00018 -0.78770 -0.28107 -0.26275 17 H(1) 0.00021 0.95705 0.34150 0.31924 18 H(1) 0.00148 6.61421 2.36011 2.20626 19 O(17) 0.04119 -24.96629 -8.90859 -8.32786 20 O(17) 0.04351 -26.37599 -9.41161 -8.79808 21 O(17) 0.01906 -11.55709 -4.12386 -3.85503 22 O(17) 0.02022 -12.25960 -4.37453 -4.08936 23 H(1) 0.00149 6.65621 2.37510 2.22027 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003565 0.001547 -0.005112 2 Atom 0.001571 0.002215 -0.003786 3 Atom 0.000311 0.004002 -0.004313 4 Atom 0.002947 -0.000040 -0.002907 5 Atom 0.018147 0.000167 -0.018314 6 Atom -0.276712 -0.187920 0.464632 7 Atom -0.013731 0.008002 0.005730 8 Atom -0.003824 -0.014125 0.017949 9 Atom -0.005666 0.002301 0.003365 10 Atom -0.001524 -0.001659 0.003182 11 Atom 0.010055 -0.001998 -0.008057 12 Atom 0.006951 -0.003345 -0.003605 13 Atom 0.001728 -0.000186 -0.001542 14 Atom 0.003132 0.001230 -0.004362 15 Atom -0.002438 -0.008295 0.010733 16 Atom -0.001646 -0.003320 0.004965 17 Atom -0.001160 -0.001949 0.003108 18 Atom 0.001878 -0.002732 0.000854 19 Atom 0.235551 -0.097209 -0.138343 20 Atom 1.253126 -0.556680 -0.696446 21 Atom -0.293502 -0.215586 0.509088 22 Atom -0.013088 -0.002442 0.015529 23 Atom 0.003882 -0.000148 -0.003734 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005066 0.000893 0.001183 2 Atom -0.004568 0.000016 0.000537 3 Atom -0.005130 0.004343 -0.002432 4 Atom -0.003683 -0.000276 0.000824 5 Atom 0.033364 -0.002215 0.006177 6 Atom -0.041947 -0.114052 0.293628 7 Atom 0.088925 0.067287 0.096915 8 Atom -0.011681 0.020936 -0.013077 9 Atom -0.000586 0.004489 -0.007737 10 Atom -0.000294 0.007779 -0.000526 11 Atom -0.013567 -0.003645 0.002706 12 Atom -0.001525 -0.000365 -0.000179 13 Atom -0.003335 0.002035 -0.001268 14 Atom -0.006171 0.000409 0.001609 15 Atom 0.000634 -0.011133 -0.000108 16 Atom 0.000921 -0.003283 -0.001697 17 Atom -0.001213 -0.003639 0.003817 18 Atom -0.000449 -0.002853 0.001028 19 Atom -0.071659 0.137727 -0.019086 20 Atom 1.023800 0.840699 0.386282 21 Atom 0.021188 0.035554 0.310443 22 Atom -0.016666 -0.027570 0.006464 23 Atom 0.004929 -0.003903 -0.002178 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.778 -0.278 -0.260 -0.2639 -0.3280 0.9070 1 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.5774 0.6996 0.4210 Bcc 0.0077 1.036 0.370 0.346 0.7727 -0.6348 -0.0047 Baa -0.0039 -2.089 -0.746 -0.697 -0.1908 -0.2258 0.9553 2 H(1) Bbb -0.0026 -1.372 -0.489 -0.458 0.7077 0.6427 0.2933 Bcc 0.0065 3.461 1.235 1.154 -0.6802 0.7321 0.0372 Baa -0.0070 -3.714 -1.325 -1.239 -0.5482 -0.0717 0.8332 3 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 0.5937 0.6683 0.4482 Bcc 0.0091 4.880 1.741 1.628 -0.5891 0.7404 -0.3238 Baa -0.0033 -1.768 -0.631 -0.590 -0.2549 -0.4957 0.8302 4 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 0.5067 0.6628 0.5514 Bcc 0.0055 2.926 1.044 0.976 0.8236 -0.5612 -0.0822 Baa -0.0291 -3.899 -1.391 -1.300 -0.5139 0.6935 -0.5049 5 C(13) Bbb -0.0147 -1.976 -0.705 -0.659 -0.3306 0.3830 0.8626 Bcc 0.0438 5.874 2.096 1.959 0.7916 0.6102 0.0325 Baa -0.3010 -40.388 -14.411 -13.472 -0.2218 0.8989 -0.3778 6 C(13) Bbb -0.2933 -39.355 -14.043 -13.127 0.9653 0.2573 0.0456 Bcc 0.5943 79.743 28.454 26.599 -0.1382 0.3546 0.9248 Baa -0.0988 -52.690 -18.801 -17.576 -0.4917 0.7732 -0.4005 7 H(1) Bbb -0.0717 -38.248 -13.648 -12.758 -0.7013 -0.0790 0.7085 Bcc 0.1704 90.938 32.449 30.334 0.5161 0.6292 0.5811 Baa -0.0218 -2.919 -1.042 -0.974 0.5701 0.8210 -0.0302 8 C(13) Bbb -0.0148 -1.985 -0.708 -0.662 0.6459 -0.4707 -0.6010 Bcc 0.0365 4.904 1.750 1.636 0.5077 -0.3231 0.7987 Baa -0.0084 -4.474 -1.596 -1.492 0.7865 -0.3334 -0.5199 9 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.5787 0.6919 0.4317 Bcc 0.0114 6.084 2.171 2.029 0.2158 -0.6404 0.7371 Baa -0.0073 -3.894 -1.390 -1.299 0.8026 -0.0138 -0.5964 10 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 0.0445 0.9983 0.0368 Bcc 0.0090 4.797 1.712 1.600 0.5949 -0.0560 0.8019 Baa -0.0109 -1.457 -0.520 -0.486 0.5231 0.8419 -0.1326 11 C(13) Bbb -0.0088 -1.176 -0.419 -0.392 0.2075 0.0251 0.9779 Bcc 0.0196 2.632 0.939 0.878 0.8266 -0.5391 -0.1616 Baa -0.0038 -2.039 -0.728 -0.680 0.1184 0.6583 0.7434 12 H(1) Bbb -0.0034 -1.793 -0.640 -0.598 0.0857 0.7391 -0.6681 Bcc 0.0072 3.832 1.367 1.278 0.9893 -0.1428 -0.0311 Baa -0.0028 -1.494 -0.533 -0.498 0.6529 0.6275 -0.4241 13 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.0245 0.5421 0.8399 Bcc 0.0051 2.721 0.971 0.908 0.7570 -0.5588 0.3386 Baa -0.0057 -3.056 -1.091 -1.020 -0.4038 -0.5305 0.7453 14 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.5192 0.5379 0.6642 Bcc 0.0085 4.518 1.612 1.507 0.7532 -0.6552 -0.0582 Baa -0.0091 -1.221 -0.436 -0.407 0.7408 -0.5297 0.4130 15 C(13) Bbb -0.0080 -1.072 -0.383 -0.358 0.4533 0.8480 0.2745 Bcc 0.0171 2.293 0.818 0.765 -0.4956 -0.0161 0.8684 Baa -0.0037 -1.997 -0.713 -0.666 -0.3106 0.9481 0.0676 16 H(1) Bbb -0.0029 -1.571 -0.561 -0.524 0.8722 0.2560 0.4169 Bcc 0.0067 3.568 1.273 1.190 -0.3780 -0.1885 0.9064 Baa -0.0043 -2.277 -0.812 -0.759 -0.3754 0.7344 -0.5654 17 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.8238 0.5440 0.1596 Bcc 0.0069 3.699 1.320 1.234 -0.4247 0.4058 0.8093 Baa -0.0030 -1.620 -0.578 -0.540 -0.1015 0.9409 -0.3230 18 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 0.6515 0.3083 0.6932 Bcc 0.0044 2.351 0.839 0.784 0.7519 -0.1401 -0.6443 Baa -0.1838 13.302 4.747 4.437 -0.3202 -0.0565 0.9457 19 O(17) Bbb -0.1110 8.028 2.865 2.678 0.1583 0.9810 0.1122 Bcc 0.2948 -21.331 -7.611 -7.115 0.9340 -0.1856 0.3052 Baa -1.0217 73.932 26.381 24.661 -0.2142 0.8585 -0.4659 20 O(17) Bbb -1.0070 72.863 25.999 24.305 -0.4576 0.3332 0.8244 Bcc 2.0287 -146.796 -52.380 -48.966 0.8630 0.3898 0.3215 Baa -0.3319 24.019 8.571 8.012 -0.2013 0.9217 -0.3317 21 O(17) Bbb -0.2938 21.256 7.585 7.090 0.9785 0.1739 -0.1106 Bcc 0.6257 -45.275 -16.155 -15.102 0.0442 0.3468 0.9369 Baa -0.0340 2.460 0.878 0.821 0.8356 0.3556 0.4188 22 O(17) Bbb -0.0035 0.257 0.092 0.086 -0.1287 0.8678 -0.4800 Bcc 0.0375 -2.716 -0.969 -0.906 -0.5341 0.3472 0.7709 Baa -0.0054 -2.871 -1.025 -0.958 0.3716 0.0362 0.9277 23 H(1) Bbb -0.0034 -1.813 -0.647 -0.605 -0.4915 0.8554 0.1635 Bcc 0.0088 4.684 1.671 1.562 0.7876 0.5168 -0.3356 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.9507000259,1.1722689823,-0.5362733642\H,-1.7505948003 ,2.155753195,-0.1151724911\H,-1.6670690815,1.173919165,-1.5856139867\H ,-3.0189609312,0.9713186289,-0.4653894259\C,-1.2049268245,0.0906897061 ,0.2355467729\C,0.3359310518,0.1596711945,-0.0023670919\H,0.140597918, -0.4844654486,-1.1216862139\C,1.2236910436,-0.7302315114,0.8404440616\ H,0.5899533571,-1.5331586545,1.2133144925\H,1.5720390965,-0.1573960886 ,1.7031304045\C,2.4006546328,-1.3624772479,0.1011562349\H,3.1031645327 ,-0.6142476185,-0.2566285468\H,2.9349072552,-2.0407589216,0.7657677564 \H,2.043384726,-1.9419297904,-0.7502809992\C,-1.6158735072,0.075207610 4,1.6963212566\H,-1.1697946871,-0.7587108303,2.233262684\H,-1.30838943 77,1.0061214258,2.1714958339\H,-2.6995115275,-0.0061911301,1.772654387 9\O,-1.4756757648,-1.2050137897,-0.2981631998\O,-0.8256590541,-1.22841 10938,-1.5347307596\O,0.689207445,1.4822876574,-0.1389637185\O,2.09794 58519,1.6635910968,-0.1066136804\H,2.2601497312,1.9741424634,-1.003908 4072\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1288428\S2=0.759674\S 2-1=0.\S2A=0.750044\RMSD=6.054e-09\RMSF=3.767e-06\Dipole=0.6173031,0.8 219221,0.4025595\Quadrupole=1.7390159,-2.2853547,0.5463388,-1.8829919, -4.3326783,-4.558487\PG=C01 [X(C6H13O4)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 8 days 12 hours 26 minutes 29.9 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 04:01:31 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9507000259,1.1722689823,-0.5362733642 H,0,-1.7505948003,2.155753195,-0.1151724911 H,0,-1.6670690815,1.173919165,-1.5856139867 H,0,-3.0189609312,0.9713186289,-0.4653894259 C,0,-1.2049268245,0.0906897061,0.2355467729 C,0,0.3359310518,0.1596711945,-0.0023670919 H,0,0.140597918,-0.4844654486,-1.1216862139 C,0,1.2236910436,-0.7302315114,0.8404440616 H,0,0.5899533571,-1.5331586545,1.2133144925 H,0,1.5720390965,-0.1573960886,1.7031304045 C,0,2.4006546328,-1.3624772479,0.1011562349 H,0,3.1031645327,-0.6142476185,-0.2566285468 H,0,2.9349072552,-2.0407589216,0.7657677564 H,0,2.043384726,-1.9419297904,-0.7502809992 C,0,-1.6158735072,0.0752076104,1.6963212566 H,0,-1.1697946871,-0.7587108303,2.233262684 H,0,-1.3083894377,1.0061214258,2.1714958339 H,0,-2.6995115275,-0.0061911301,1.7726543879 O,0,-1.4756757648,-1.2050137897,-0.2981631998 O,0,-0.8256590541,-1.2284110938,-1.5347307596 O,0,0.689207445,1.4822876574,-0.1389637185 O,0,2.0979458519,1.6635910968,-0.1066136804 H,0,2.2601497312,1.9741424634,-1.0039084072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5606 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5176 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3061 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5134 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3758 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2875 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5269 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3972 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4207 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9633 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7729 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8206 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6017 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2451 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.4261 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.0024 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.2408 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.2322 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.4913 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 99.8121 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.4169 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.7757 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 117.9224 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 108.1289 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.9614 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 115.3044 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 118.0315 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 132.2309 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 106.4351 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 108.5695 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 115.2138 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.5677 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 108.0065 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.7094 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.8719 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.9 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.2205 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.2044 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.7019 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8313 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.8392 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.5536 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.7296 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.9112 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.4289 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.3025 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.9457 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.1841 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 112.0266 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 100.7719 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.0532 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.4982 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.2036 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 51.2743 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.1743 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.4689 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.6325 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.8162 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 59.8893 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -81.1406 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 171.9493 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 34.7959 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 151.0196 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 44.1095 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -93.0438 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 36.6523 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -70.2578 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 152.5888 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.9668 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -65.178 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.5997 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -57.8076 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 63.0476 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.1746 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 52.0188 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 172.874 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -68.3482 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 70.3994 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -47.9657 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -167.6473 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -20.8329 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 97.6118 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -129.8637 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 20.8464 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -94.6891 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 140.5246 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -75.2323 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) 169.2322 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 44.4459 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) 153.7776 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 38.2421 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -86.5442 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) 168.8851 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -94.8213 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 31.7855 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -6.5515 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 64.0298 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -175.7495 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -57.0389 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.162 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -56.9413 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.7692 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -59.6338 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 60.5869 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 179.2975 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 33.8443 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 114.3559 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950700 1.172269 -0.536273 2 1 0 -1.750595 2.155753 -0.115172 3 1 0 -1.667069 1.173919 -1.585614 4 1 0 -3.018961 0.971319 -0.465389 5 6 0 -1.204927 0.090690 0.235547 6 6 0 0.335931 0.159671 -0.002367 7 1 0 0.140598 -0.484465 -1.121686 8 6 0 1.223691 -0.730232 0.840444 9 1 0 0.589953 -1.533159 1.213314 10 1 0 1.572039 -0.157396 1.703130 11 6 0 2.400655 -1.362477 0.101156 12 1 0 3.103165 -0.614248 -0.256629 13 1 0 2.934907 -2.040759 0.765768 14 1 0 2.043385 -1.941930 -0.750281 15 6 0 -1.615874 0.075208 1.696321 16 1 0 -1.169795 -0.758711 2.233263 17 1 0 -1.308389 1.006121 2.171496 18 1 0 -2.699512 -0.006191 1.772654 19 8 0 -1.475676 -1.205014 -0.298163 20 8 0 -0.825659 -1.228411 -1.534731 21 8 0 0.689207 1.482288 -0.138964 22 8 0 2.097946 1.663591 -0.106614 23 1 0 2.260150 1.974142 -1.003908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088398 0.000000 3 H 1.086998 1.770077 0.000000 4 H 1.089306 1.770393 1.767360 0.000000 5 C 1.523712 2.164543 2.168776 2.134839 0.000000 6 C 2.557165 2.889751 2.747249 3.482594 1.560642 7 H 2.731484 3.400064 2.496623 3.540176 1.995826 8 C 3.948622 4.253056 4.227061 4.754006 2.634008 9 H 4.103086 4.566302 4.500713 4.702629 2.610461 10 H 4.380939 4.438106 4.804171 5.201323 3.150696 11 C 5.075977 5.445881 5.081818 5.927884 3.889727 12 H 5.367624 5.590339 5.264871 6.327560 4.393043 13 H 5.990661 6.351433 6.086160 6.785050 4.686409 14 H 5.069196 5.620378 4.916682 5.847694 3.956631 15 C 2.510006 2.761943 3.461342 2.728491 1.517557 16 H 3.465375 3.787688 4.308847 3.700695 2.171079 17 H 2.787863 2.597316 3.777920 3.143315 2.143973 18 H 2.698265 3.022968 3.706287 2.463009 2.146129 19 O 2.435943 3.376954 2.711731 2.673222 1.427235 20 O 2.833002 3.784603 2.545928 3.285251 2.240034 21 O 2.687578 2.531157 2.782072 3.757413 2.380031 22 O 4.100919 3.879892 4.074624 5.175973 3.674243 23 H 4.311953 4.112044 4.049912 5.400432 4.134054 6 7 8 9 10 6 C 0.000000 7 H 1.306117 0.000000 8 C 1.513399 2.254650 0.000000 9 H 2.099543 2.598828 1.088737 0.000000 10 H 2.130074 3.183644 1.092572 1.759868 0.000000 11 C 2.567243 2.715530 1.526933 2.131823 2.169135 12 H 2.884646 3.089008 2.179321 3.053090 2.528579 13 H 3.490931 3.713852 2.156692 2.440648 2.506614 14 H 2.809181 2.425436 2.161138 2.476946 3.070172 15 C 2.588864 3.367431 3.073172 2.772329 3.196394 16 H 2.847574 3.612205 2.769391 2.176414 2.856619 17 H 2.854111 3.894414 3.346349 3.312063 3.141657 18 H 3.520245 4.083158 4.096922 3.669478 4.274791 19 O 2.287308 1.951851 2.967899 2.580517 3.793579 20 O 2.371540 1.287522 3.176393 3.106217 4.168906 21 O 1.375782 2.266017 2.477933 3.306270 2.619402 22 O 2.318909 3.078267 2.718755 3.772991 2.620638 23 H 2.828075 3.248249 3.433587 4.472896 3.513547 11 12 13 14 15 11 C 0.000000 12 H 1.086912 0.000000 13 H 1.089587 1.763105 0.000000 14 H 1.090116 1.769058 1.761529 0.000000 15 C 4.554557 5.153512 5.104199 4.841991 0.000000 16 H 4.202204 4.947586 4.543761 4.541592 1.087526 17 H 4.863494 5.289914 5.409724 5.334995 1.089467 18 H 5.535803 6.177279 6.074534 5.710285 1.089369 19 O 3.900024 4.616980 4.613422 3.623706 2.374150 20 O 3.619834 4.176888 4.482640 3.058739 3.572612 21 O 3.328573 3.199452 4.274759 3.732663 3.265202 22 O 3.048260 2.494297 3.896635 3.662931 4.423346 23 H 3.517661 2.822918 4.439199 3.930259 5.091242 16 17 18 19 20 16 H 0.000000 17 H 1.771343 0.000000 18 H 1.765922 1.766089 0.000000 19 O 2.588603 3.319084 2.687608 0.000000 20 O 3.812718 4.354570 3.992987 1.397200 0.000000 21 O 3.755718 3.091173 4.165726 3.454512 3.404537 22 O 4.692621 4.150322 5.416218 4.586541 4.353236 23 H 5.450897 4.873882 6.019075 4.955956 4.478877 21 22 23 21 O 0.000000 22 O 1.420726 0.000000 23 H 1.859546 0.963271 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946598 1.144351 -0.585812 2 1 0 -1.731527 2.142860 -0.209871 3 1 0 -1.676006 1.097985 -1.637570 4 1 0 -3.015841 0.957809 -0.493562 5 6 0 -1.202085 0.089165 0.222878 6 6 0 0.336312 0.131755 -0.036209 7 1 0 0.120719 -0.557763 -1.124339 8 6 0 1.225578 -0.730378 0.833450 9 1 0 0.588573 -1.509887 1.248102 10 1 0 1.590274 -0.124708 1.666442 11 6 0 2.386942 -1.406050 0.108036 12 1 0 3.092355 -0.681255 -0.290014 13 1 0 2.922637 -2.060723 0.794792 14 1 0 2.013400 -2.017753 -0.713327 15 6 0 -1.595010 0.140706 1.687778 16 1 0 -1.150608 -0.674010 2.254749 17 1 0 -1.272425 1.087896 2.118718 18 1 0 -2.678373 0.073994 1.780509 19 8 0 -1.492289 -1.225355 -0.251272 20 8 0 -0.857928 -1.308612 -1.493376 21 8 0 0.700984 1.443522 -0.233842 22 8 0 2.111746 1.611309 -0.226190 23 1 0 2.265881 1.881340 -1.137901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639809 1.0647803 0.9027933 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2818818077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2661765898 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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(UwB97XD) = -537.128842800 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13507750D+03 **** Warning!!: The largest beta MO coefficient is 0.13340450D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.64D+01 2.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D+01 4.79D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.42D-01 1.60D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-02 1.54D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.50D-04 1.62D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.32D-06 1.97D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.25D-08 1.31D-05. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.62D-10 1.20D-06. 11 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.67D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.01D-14 1.73D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.82D-15 3.01D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 556 with 72 vectors. Isotropic polarizability for W= 0.000000 100.92 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35779 -19.33878 -19.31151 -19.29914 -10.37188 Alpha occ. eigenvalues -- -10.36643 -10.29959 -10.28770 -10.27800 -10.27682 Alpha occ. eigenvalues -- -1.27820 -1.23958 -1.06271 -0.98370 -0.90075 Alpha occ. eigenvalues -- -0.86902 -0.80188 -0.79160 -0.72402 -0.67782 Alpha occ. eigenvalues -- -0.63831 -0.62840 -0.60337 -0.56621 -0.56249 Alpha occ. eigenvalues -- -0.53441 -0.52921 -0.52659 -0.50122 -0.48850 Alpha occ. eigenvalues -- -0.48086 -0.46916 -0.45998 -0.45576 -0.44978 Alpha occ. eigenvalues -- -0.43440 -0.42572 -0.41002 -0.40257 -0.33101 Alpha occ. eigenvalues -- -0.30542 Alpha virt. eigenvalues -- 0.02499 0.03296 0.03532 0.04418 0.04901 Alpha virt. eigenvalues -- 0.05329 0.05670 0.05972 0.07027 0.07329 Alpha virt. eigenvalues -- 0.07734 0.08067 0.08358 0.08979 0.09636 Alpha virt. eigenvalues -- 0.10031 0.10937 0.11303 0.12453 0.12659 Alpha virt. eigenvalues -- 0.13091 0.13199 0.13415 0.13740 0.14208 Alpha virt. eigenvalues -- 0.14538 0.14699 0.15326 0.15408 0.15782 Alpha virt. eigenvalues -- 0.16466 0.17295 0.17640 0.17803 0.18152 Alpha virt. eigenvalues -- 0.18511 0.18932 0.19791 0.20212 0.20817 Alpha virt. eigenvalues -- 0.21349 0.21871 0.22592 0.22865 0.23312 Alpha virt. eigenvalues -- 0.23687 0.24422 0.24534 0.25089 0.25597 Alpha virt. eigenvalues -- 0.26023 0.26260 0.26816 0.27232 0.27735 Alpha virt. eigenvalues -- 0.28305 0.28566 0.29126 0.29494 0.29825 Alpha virt. eigenvalues -- 0.30512 0.30803 0.31858 0.32161 0.32697 Alpha virt. eigenvalues -- 0.33339 0.33907 0.34182 0.34390 0.35000 Alpha virt. eigenvalues -- 0.35608 0.35773 0.36196 0.36590 0.36783 Alpha virt. eigenvalues -- 0.37360 0.38020 0.38145 0.38476 0.39155 Alpha virt. eigenvalues -- 0.39623 0.39896 0.40349 0.40756 0.41107 Alpha virt. eigenvalues -- 0.41430 0.41729 0.42376 0.42405 0.42964 Alpha virt. eigenvalues -- 0.43269 0.43659 0.43965 0.44689 0.44999 Alpha virt. eigenvalues -- 0.45341 0.46074 0.46325 0.46543 0.47389 Alpha virt. eigenvalues -- 0.47588 0.47853 0.48556 0.49449 0.49656 Alpha virt. eigenvalues -- 0.49994 0.50245 0.50867 0.51264 0.51487 Alpha virt. eigenvalues -- 0.52399 0.52905 0.52963 0.53226 0.53817 Alpha virt. eigenvalues -- 0.54797 0.55369 0.55735 0.56139 0.57058 Alpha virt. eigenvalues -- 0.57217 0.57530 0.57721 0.58139 0.58756 Alpha virt. eigenvalues -- 0.59602 0.59959 0.60424 0.61751 0.61976 Alpha virt. eigenvalues -- 0.62845 0.63030 0.63702 0.64605 0.64709 Alpha virt. eigenvalues -- 0.66098 0.66573 0.66974 0.67824 0.68770 Alpha virt. eigenvalues -- 0.69041 0.69582 0.69723 0.70995 0.72062 Alpha virt. eigenvalues -- 0.72527 0.72695 0.73558 0.73884 0.74499 Alpha virt. eigenvalues -- 0.75861 0.77102 0.77637 0.77800 0.78563 Alpha virt. eigenvalues -- 0.79205 0.79452 0.80031 0.80654 0.80984 Alpha virt. eigenvalues -- 0.81411 0.82409 0.82492 0.82961 0.83822 Alpha virt. eigenvalues -- 0.84253 0.84558 0.85585 0.86456 0.86770 Alpha virt. eigenvalues -- 0.87330 0.87791 0.88555 0.88823 0.89536 Alpha virt. eigenvalues -- 0.90039 0.90308 0.90587 0.91030 0.91829 Alpha virt. eigenvalues -- 0.92184 0.92713 0.93001 0.93731 0.94155 Alpha virt. eigenvalues -- 0.94799 0.95567 0.96366 0.96483 0.97237 Alpha virt. eigenvalues -- 0.97770 0.98291 0.98906 1.00050 1.00077 Alpha virt. eigenvalues -- 1.00511 1.01150 1.01660 1.01921 1.02295 Alpha virt. eigenvalues -- 1.03552 1.03944 1.04859 1.05290 1.05732 Alpha virt. eigenvalues -- 1.06349 1.07109 1.07582 1.08591 1.09774 Alpha virt. eigenvalues -- 1.09865 1.10545 1.11503 1.12076 1.12581 Alpha virt. eigenvalues -- 1.12875 1.13578 1.13914 1.14894 1.15099 Alpha virt. eigenvalues -- 1.15763 1.16330 1.16863 1.18152 1.18910 Alpha virt. eigenvalues -- 1.20055 1.20184 1.20644 1.20772 1.21757 Alpha virt. eigenvalues -- 1.22310 1.22888 1.24421 1.24659 1.25441 Alpha virt. eigenvalues -- 1.26492 1.26649 1.27409 1.28550 1.29117 Alpha virt. eigenvalues -- 1.29667 1.30133 1.30393 1.31622 1.31989 Alpha virt. eigenvalues -- 1.32427 1.32925 1.33861 1.34707 1.35623 Alpha virt. eigenvalues -- 1.35886 1.38139 1.38188 1.38917 1.39037 Alpha virt. eigenvalues -- 1.40238 1.40591 1.40895 1.41973 1.42646 Alpha virt. eigenvalues -- 1.44068 1.44930 1.45056 1.45644 1.46592 Alpha virt. eigenvalues -- 1.47140 1.47572 1.48200 1.49138 1.49711 Alpha virt. eigenvalues -- 1.50578 1.50773 1.52072 1.52438 1.53143 Alpha virt. eigenvalues -- 1.54439 1.54886 1.55812 1.56136 1.56372 Alpha virt. eigenvalues -- 1.57382 1.57950 1.58788 1.58857 1.59782 Alpha virt. eigenvalues -- 1.60045 1.60111 1.61468 1.62240 1.62605 Alpha virt. eigenvalues -- 1.62954 1.63278 1.63782 1.64437 1.65279 Alpha virt. eigenvalues -- 1.65784 1.66306 1.66585 1.68207 1.68517 Alpha virt. eigenvalues -- 1.69728 1.69985 1.70878 1.71113 1.71957 Alpha virt. eigenvalues -- 1.72189 1.73104 1.73853 1.74734 1.75115 Alpha virt. eigenvalues -- 1.75775 1.76419 1.77111 1.78783 1.78981 Alpha virt. eigenvalues -- 1.79624 1.80626 1.81415 1.81797 1.82951 Alpha virt. eigenvalues -- 1.83610 1.84100 1.85264 1.85924 1.86423 Alpha virt. eigenvalues -- 1.87856 1.88458 1.89409 1.90056 1.90386 Alpha virt. eigenvalues -- 1.92591 1.93038 1.93541 1.94219 1.95492 Alpha virt. eigenvalues -- 1.96668 1.97029 1.98916 1.99316 1.99604 Alpha virt. eigenvalues -- 2.00498 2.00860 2.01713 2.03490 2.04427 Alpha virt. eigenvalues -- 2.04874 2.05526 2.05777 2.07188 2.07933 Alpha virt. eigenvalues -- 2.10361 2.11066 2.11686 2.12289 2.13582 Alpha virt. eigenvalues -- 2.14076 2.14824 2.15539 2.16037 2.17455 Alpha virt. eigenvalues -- 2.17880 2.18518 2.19894 2.20555 2.21273 Alpha virt. eigenvalues -- 2.22500 2.22963 2.23968 2.25413 2.25968 Alpha virt. eigenvalues -- 2.26942 2.28110 2.29140 2.31443 2.31574 Alpha virt. eigenvalues -- 2.32182 2.32763 2.33584 2.34655 2.36811 Alpha virt. eigenvalues -- 2.37341 2.38537 2.39727 2.39907 2.41178 Alpha virt. eigenvalues -- 2.42760 2.43611 2.45506 2.45621 2.46820 Alpha virt. eigenvalues -- 2.47724 2.50333 2.51384 2.52313 2.52663 Alpha virt. eigenvalues -- 2.54978 2.56617 2.57373 2.58293 2.59686 Alpha virt. eigenvalues -- 2.60579 2.64069 2.64517 2.66875 2.69115 Alpha virt. eigenvalues -- 2.69394 2.71402 2.71938 2.74466 2.75544 Alpha virt. eigenvalues -- 2.77118 2.78294 2.79712 2.80767 2.84932 Alpha virt. eigenvalues -- 2.85085 2.87338 2.88526 2.89029 2.90637 Alpha virt. eigenvalues -- 2.92479 2.94907 2.95865 2.98736 2.99897 Alpha virt. eigenvalues -- 3.00687 3.04036 3.04684 3.06036 3.07938 Alpha virt. eigenvalues -- 3.10080 3.11547 3.15299 3.16700 3.19324 Alpha virt. eigenvalues -- 3.22033 3.23498 3.24052 3.25633 3.27810 Alpha virt. eigenvalues -- 3.28338 3.30086 3.30781 3.32476 3.33774 Alpha virt. eigenvalues -- 3.34432 3.35372 3.36868 3.37547 3.38782 Alpha virt. eigenvalues -- 3.38928 3.40959 3.41650 3.44215 3.44946 Alpha virt. eigenvalues -- 3.46291 3.47393 3.47988 3.49501 3.50339 Alpha virt. eigenvalues -- 3.50972 3.51659 3.53499 3.53889 3.54960 Alpha virt. eigenvalues -- 3.55846 3.57266 3.58248 3.59375 3.60177 Alpha virt. eigenvalues -- 3.60355 3.60501 3.61646 3.63067 3.63780 Alpha virt. eigenvalues -- 3.66226 3.67789 3.68872 3.69049 3.71043 Alpha virt. eigenvalues -- 3.72357 3.73371 3.74499 3.74837 3.75394 Alpha virt. eigenvalues -- 3.76419 3.79035 3.79299 3.80152 3.80839 Alpha virt. eigenvalues -- 3.81906 3.82678 3.83506 3.84650 3.85859 Alpha virt. eigenvalues -- 3.88072 3.89388 3.89927 3.91510 3.92457 Alpha virt. eigenvalues -- 3.93819 3.95543 3.96278 3.97776 3.98428 Alpha virt. eigenvalues -- 3.98678 3.99433 4.01001 4.02788 4.04417 Alpha virt. eigenvalues -- 4.04844 4.06015 4.06300 4.07446 4.08833 Alpha virt. eigenvalues -- 4.09449 4.10640 4.11474 4.12276 4.14018 Alpha virt. eigenvalues -- 4.15079 4.15204 4.16501 4.18819 4.19305 Alpha virt. eigenvalues -- 4.20076 4.21563 4.23864 4.25093 4.25229 Alpha virt. eigenvalues -- 4.26611 4.27791 4.29510 4.31130 4.33137 Alpha virt. eigenvalues -- 4.34351 4.36885 4.37741 4.38925 4.41685 Alpha virt. eigenvalues -- 4.42625 4.42945 4.43574 4.44847 4.45214 Alpha virt. eigenvalues -- 4.47548 4.47827 4.49373 4.50375 4.52212 Alpha virt. eigenvalues -- 4.53853 4.55475 4.56507 4.57401 4.58644 Alpha virt. eigenvalues -- 4.59924 4.61121 4.62418 4.63196 4.63485 Alpha virt. eigenvalues -- 4.64881 4.65755 4.67378 4.68362 4.69135 Alpha virt. eigenvalues -- 4.70983 4.71893 4.72931 4.74195 4.75162 Alpha virt. eigenvalues -- 4.77030 4.79871 4.80738 4.82003 4.83939 Alpha virt. eigenvalues -- 4.85468 4.86319 4.89038 4.90862 4.91918 Alpha virt. eigenvalues -- 4.93331 4.95136 4.95366 4.97006 4.99366 Alpha virt. eigenvalues -- 5.00087 5.02436 5.03811 5.04402 5.06810 Alpha virt. eigenvalues -- 5.07053 5.08103 5.10185 5.11906 5.12519 Alpha virt. eigenvalues -- 5.14123 5.14776 5.15594 5.18017 5.19402 Alpha virt. eigenvalues -- 5.20974 5.21692 5.22436 5.23867 5.24952 Alpha virt. eigenvalues -- 5.27341 5.27899 5.28375 5.28804 5.32931 Alpha virt. eigenvalues -- 5.34488 5.35555 5.37358 5.40441 5.40828 Alpha virt. eigenvalues -- 5.43831 5.45802 5.46775 5.48695 5.49370 Alpha virt. eigenvalues -- 5.51558 5.52642 5.54811 5.56745 5.58099 Alpha virt. eigenvalues -- 5.61231 5.62247 5.64588 5.66656 5.71546 Alpha virt. eigenvalues -- 5.72692 5.74932 5.81039 5.83147 5.86004 Alpha virt. eigenvalues -- 5.89498 5.90046 5.92758 5.93262 5.97174 Alpha virt. eigenvalues -- 5.97546 5.98560 5.99858 6.03107 6.04557 Alpha virt. eigenvalues -- 6.08441 6.09325 6.10959 6.12343 6.17025 Alpha virt. eigenvalues -- 6.20133 6.21146 6.29101 6.32570 6.34476 Alpha virt. eigenvalues -- 6.35444 6.40206 6.45895 6.50757 6.53492 Alpha virt. eigenvalues -- 6.54021 6.56615 6.58704 6.59768 6.63095 Alpha virt. eigenvalues -- 6.63529 6.67406 6.68605 6.68895 6.72197 Alpha virt. eigenvalues -- 6.72919 6.74588 6.76064 6.80097 6.81059 Alpha virt. eigenvalues -- 6.82894 6.89297 6.91313 6.94093 6.95691 Alpha virt. eigenvalues -- 6.98334 6.99309 7.01915 7.02824 7.06319 Alpha virt. eigenvalues -- 7.08670 7.09741 7.11739 7.14775 7.18531 Alpha virt. eigenvalues -- 7.20290 7.24882 7.29466 7.34108 7.39198 Alpha virt. eigenvalues -- 7.43249 7.48395 7.52142 7.61073 7.64561 Alpha virt. eigenvalues -- 7.69778 7.76378 7.92253 7.96613 8.03931 Alpha virt. eigenvalues -- 8.24558 8.41910 8.49580 14.42944 15.52706 Alpha virt. eigenvalues -- 15.95200 15.96200 17.51485 17.79111 17.95099 Alpha virt. eigenvalues -- 18.32803 19.00850 19.72866 Beta occ. eigenvalues -- -19.35445 -19.33874 -19.31036 -19.28733 -10.36643 Beta occ. eigenvalues -- -10.36574 -10.29951 -10.28759 -10.27775 -10.27685 Beta occ. eigenvalues -- -1.27327 -1.22709 -1.05749 -0.96572 -0.89394 Beta occ. eigenvalues -- -0.86399 -0.80104 -0.78299 -0.72003 -0.67065 Beta occ. eigenvalues -- -0.63419 -0.61152 -0.59710 -0.56121 -0.55642 Beta occ. eigenvalues -- -0.53113 -0.52236 -0.51455 -0.49652 -0.48499 Beta occ. eigenvalues -- -0.47603 -0.46569 -0.45384 -0.45071 -0.44155 Beta occ. eigenvalues -- -0.42755 -0.40831 -0.40622 -0.38428 -0.31459 Beta virt. eigenvalues -- -0.04648 0.02620 0.03389 0.03591 0.04485 Beta virt. eigenvalues -- 0.04986 0.05391 0.05748 0.06070 0.07078 Beta virt. eigenvalues -- 0.07393 0.07809 0.08289 0.08464 0.09077 Beta virt. eigenvalues -- 0.09752 0.10116 0.11041 0.11363 0.12626 Beta virt. eigenvalues -- 0.12763 0.13182 0.13350 0.13555 0.13835 Beta virt. eigenvalues -- 0.14280 0.14633 0.14822 0.15421 0.15557 Beta virt. eigenvalues -- 0.15908 0.16699 0.17363 0.17746 0.17878 Beta virt. eigenvalues -- 0.18212 0.18713 0.19010 0.20057 0.20444 Beta virt. eigenvalues -- 0.20981 0.21625 0.22023 0.22778 0.22991 Beta virt. eigenvalues -- 0.23465 0.23864 0.24623 0.24735 0.25259 Beta virt. eigenvalues -- 0.25822 0.26175 0.26496 0.26964 0.27319 Beta virt. eigenvalues -- 0.27862 0.28406 0.28759 0.29310 0.29576 Beta virt. eigenvalues -- 0.30010 0.30698 0.30922 0.32045 0.32321 Beta virt. eigenvalues -- 0.32864 0.33419 0.34108 0.34279 0.34758 Beta virt. eigenvalues -- 0.35065 0.35849 0.35989 0.36433 0.36670 Beta virt. eigenvalues -- 0.36907 0.37514 0.38090 0.38242 0.38529 Beta virt. eigenvalues -- 0.39234 0.39770 0.40015 0.40440 0.40911 Beta virt. eigenvalues -- 0.41176 0.41504 0.41847 0.42458 0.42482 Beta virt. eigenvalues -- 0.43046 0.43398 0.43733 0.44214 0.44806 Beta virt. eigenvalues -- 0.45137 0.45427 0.46188 0.46492 0.46718 Beta virt. eigenvalues -- 0.47442 0.47699 0.47966 0.48608 0.49546 Beta virt. eigenvalues -- 0.49772 0.50033 0.50350 0.50903 0.51349 Beta virt. eigenvalues -- 0.51834 0.52451 0.53020 0.53072 0.53464 Beta virt. eigenvalues -- 0.53935 0.54901 0.55441 0.55832 0.56157 Beta virt. eigenvalues -- 0.57125 0.57306 0.57635 0.57836 0.58229 Beta virt. eigenvalues -- 0.58921 0.59716 0.60027 0.60463 0.61837 Beta virt. eigenvalues -- 0.62032 0.62912 0.63110 0.63742 0.64695 Beta virt. eigenvalues -- 0.64840 0.66220 0.66652 0.67133 0.67871 Beta virt. eigenvalues -- 0.68920 0.69181 0.69665 0.69815 0.71081 Beta virt. eigenvalues -- 0.72137 0.72570 0.72782 0.73706 0.73961 Beta virt. eigenvalues -- 0.74535 0.75933 0.77177 0.77671 0.77861 Beta virt. eigenvalues -- 0.78654 0.79332 0.79537 0.80134 0.80710 Beta virt. eigenvalues -- 0.81057 0.81450 0.82481 0.82582 0.83000 Beta virt. eigenvalues -- 0.83904 0.84299 0.84653 0.85636 0.86515 Beta virt. eigenvalues -- 0.86834 0.87393 0.87895 0.88699 0.88972 Beta virt. eigenvalues -- 0.89585 0.90121 0.90355 0.90675 0.91185 Beta virt. eigenvalues -- 0.91889 0.92249 0.92814 0.93047 0.93778 Beta virt. eigenvalues -- 0.94212 0.94913 0.95629 0.96459 0.96523 Beta virt. eigenvalues -- 0.97304 0.97880 0.98396 0.99002 1.00111 Beta virt. eigenvalues -- 1.00152 1.00616 1.01222 1.01747 1.02009 Beta virt. eigenvalues -- 1.02418 1.03569 1.04077 1.04926 1.05417 Beta virt. eigenvalues -- 1.05902 1.06397 1.07218 1.07650 1.08726 Beta virt. eigenvalues -- 1.09860 1.09921 1.10650 1.11582 1.12165 Beta virt. eigenvalues -- 1.12638 1.12906 1.13639 1.14125 1.14985 Beta virt. eigenvalues -- 1.15188 1.15789 1.16424 1.16930 1.18283 Beta virt. eigenvalues -- 1.18985 1.20086 1.20223 1.20680 1.20805 Beta virt. eigenvalues -- 1.21802 1.22401 1.22921 1.24451 1.24761 Beta virt. eigenvalues -- 1.25481 1.26562 1.26796 1.27479 1.28604 Beta virt. eigenvalues -- 1.29154 1.29735 1.30217 1.30464 1.31680 Beta virt. eigenvalues -- 1.32045 1.32532 1.33003 1.34002 1.34854 Beta virt. eigenvalues -- 1.35784 1.35935 1.38185 1.38288 1.39000 Beta virt. eigenvalues -- 1.39148 1.40319 1.40697 1.40970 1.42072 Beta virt. eigenvalues -- 1.42710 1.44190 1.45050 1.45159 1.45750 Beta virt. eigenvalues -- 1.46627 1.47249 1.47694 1.48301 1.49211 Beta virt. eigenvalues -- 1.49815 1.50644 1.50858 1.52144 1.52518 Beta virt. eigenvalues -- 1.53270 1.54538 1.54977 1.55909 1.56193 Beta virt. eigenvalues -- 1.56469 1.57426 1.58050 1.58919 1.58949 Beta virt. eigenvalues -- 1.59817 1.60082 1.60212 1.61539 1.62331 Beta virt. eigenvalues -- 1.62702 1.63024 1.63418 1.63897 1.64633 Beta virt. eigenvalues -- 1.65363 1.65903 1.66516 1.66659 1.68316 Beta virt. eigenvalues -- 1.68614 1.69840 1.70223 1.70959 1.71195 Beta virt. eigenvalues -- 1.72113 1.72307 1.73267 1.73960 1.74801 Beta virt. eigenvalues -- 1.75211 1.75939 1.76553 1.77235 1.78910 Beta virt. eigenvalues -- 1.79022 1.79770 1.80771 1.81536 1.81849 Beta virt. eigenvalues -- 1.83125 1.83728 1.84252 1.85385 1.86126 Beta virt. eigenvalues -- 1.86541 1.87970 1.88672 1.89687 1.90204 Beta virt. eigenvalues -- 1.90547 1.92752 1.93126 1.93965 1.94429 Beta virt. eigenvalues -- 1.95657 1.96849 1.97144 1.99024 1.99462 Beta virt. eigenvalues -- 1.99730 2.00599 2.00952 2.01813 2.03604 Beta virt. eigenvalues -- 2.04666 2.04991 2.05700 2.05940 2.07335 Beta virt. eigenvalues -- 2.08037 2.10403 2.11178 2.11807 2.12358 Beta virt. eigenvalues -- 2.13673 2.14261 2.14935 2.15770 2.16215 Beta virt. eigenvalues -- 2.17651 2.17967 2.18642 2.20085 2.20667 Beta virt. eigenvalues -- 2.21430 2.22677 2.23125 2.24078 2.25633 Beta virt. eigenvalues -- 2.26196 2.27128 2.28217 2.29265 2.31667 Beta virt. eigenvalues -- 2.31822 2.32534 2.32888 2.33778 2.34783 Beta virt. eigenvalues -- 2.37082 2.37679 2.38702 2.39972 2.40200 Beta virt. eigenvalues -- 2.41395 2.42998 2.43822 2.45822 2.45910 Beta virt. eigenvalues -- 2.47018 2.47940 2.50483 2.51604 2.52571 Beta virt. eigenvalues -- 2.52815 2.55180 2.56841 2.57626 2.58555 Beta virt. eigenvalues -- 2.59977 2.60832 2.64279 2.64943 2.67191 Beta virt. eigenvalues -- 2.69330 2.69602 2.71626 2.72204 2.74808 Beta virt. eigenvalues -- 2.75800 2.77337 2.78576 2.80033 2.81084 Beta virt. eigenvalues -- 2.85118 2.85277 2.87535 2.88708 2.89430 Beta virt. eigenvalues -- 2.90848 2.92695 2.95161 2.96102 2.99002 Beta virt. eigenvalues -- 3.00260 3.00846 3.04328 3.05395 3.06303 Beta virt. eigenvalues -- 3.08408 3.10267 3.11769 3.15464 3.16986 Beta virt. eigenvalues -- 3.19572 3.22347 3.23700 3.24344 3.25858 Beta virt. eigenvalues -- 3.27985 3.28493 3.30331 3.30985 3.32769 Beta virt. eigenvalues -- 3.33937 3.34707 3.35773 3.37212 3.38021 Beta virt. eigenvalues -- 3.39047 3.39134 3.41070 3.41799 3.44434 Beta virt. eigenvalues -- 3.45111 3.46461 3.47578 3.48163 3.49657 Beta virt. eigenvalues -- 3.50481 3.51366 3.52028 3.53760 3.54190 Beta virt. eigenvalues -- 3.55102 3.56010 3.57442 3.58497 3.59556 Beta virt. eigenvalues -- 3.60320 3.60616 3.60814 3.61819 3.63304 Beta virt. eigenvalues -- 3.63957 3.66505 3.67982 3.69028 3.69335 Beta virt. eigenvalues -- 3.71223 3.72467 3.73701 3.74621 3.75015 Beta virt. eigenvalues -- 3.75505 3.76582 3.79171 3.79431 3.80350 Beta virt. eigenvalues -- 3.81081 3.82162 3.82794 3.83674 3.84883 Beta virt. eigenvalues -- 3.86132 3.88258 3.89610 3.90112 3.91957 Beta virt. eigenvalues -- 3.92788 3.94012 3.95822 3.96440 3.97949 Beta virt. eigenvalues -- 3.98632 3.98981 3.99793 4.01292 4.03027 Beta virt. eigenvalues -- 4.04558 4.05042 4.06198 4.06497 4.07666 Beta virt. eigenvalues -- 4.09050 4.09583 4.10798 4.11660 4.12531 Beta virt. eigenvalues -- 4.14105 4.15379 4.15850 4.16675 4.19038 Beta virt. eigenvalues -- 4.19607 4.20228 4.21731 4.24173 4.25315 Beta virt. eigenvalues -- 4.25691 4.26718 4.28207 4.29780 4.31247 Beta virt. eigenvalues -- 4.33561 4.34693 4.37157 4.37871 4.39100 Beta virt. eigenvalues -- 4.42149 4.42928 4.43204 4.43807 4.45243 Beta virt. eigenvalues -- 4.45420 4.47835 4.48090 4.49606 4.50565 Beta virt. eigenvalues -- 4.52469 4.53989 4.55625 4.56627 4.57605 Beta virt. eigenvalues -- 4.58758 4.60154 4.61245 4.62587 4.63342 Beta virt. eigenvalues -- 4.63567 4.65070 4.65824 4.67497 4.68542 Beta virt. eigenvalues -- 4.69354 4.71151 4.72222 4.73106 4.74403 Beta virt. eigenvalues -- 4.75334 4.77198 4.80095 4.80904 4.82297 Beta virt. eigenvalues -- 4.84021 4.85667 4.86538 4.89351 4.90986 Beta virt. eigenvalues -- 4.92047 4.93483 4.95263 4.95548 4.97209 Beta virt. eigenvalues -- 4.99524 5.00221 5.02615 5.03907 5.04621 Beta virt. eigenvalues -- 5.06955 5.07145 5.08195 5.10358 5.12111 Beta virt. eigenvalues -- 5.12656 5.14269 5.14885 5.15772 5.18214 Beta virt. eigenvalues -- 5.19527 5.21044 5.21810 5.22501 5.24066 Beta virt. eigenvalues -- 5.25046 5.27460 5.27995 5.28506 5.28908 Beta virt. eigenvalues -- 5.33071 5.34575 5.35716 5.37562 5.40556 Beta virt. eigenvalues -- 5.40995 5.43966 5.45928 5.46901 5.48825 Beta virt. eigenvalues -- 5.49438 5.51642 5.52863 5.54940 5.56919 Beta virt. eigenvalues -- 5.58214 5.61315 5.62537 5.64830 5.66883 Beta virt. eigenvalues -- 5.71887 5.72949 5.75196 5.81306 5.83432 Beta virt. eigenvalues -- 5.86262 5.89733 5.90214 5.92885 5.93788 Beta virt. eigenvalues -- 5.97262 5.97867 5.98798 6.00104 6.03216 Beta virt. eigenvalues -- 6.04700 6.08659 6.09475 6.11076 6.12546 Beta virt. eigenvalues -- 6.17527 6.20431 6.21724 6.29425 6.33045 Beta virt. eigenvalues -- 6.35215 6.35830 6.40495 6.46054 6.51775 Beta virt. eigenvalues -- 6.53779 6.54156 6.56931 6.58929 6.59996 Beta virt. eigenvalues -- 6.63546 6.64934 6.68034 6.69142 6.69562 Beta virt. eigenvalues -- 6.72676 6.73686 6.75433 6.76641 6.80450 Beta virt. eigenvalues -- 6.82259 6.83216 6.89619 6.92068 6.94807 Beta virt. eigenvalues -- 6.96779 6.98459 6.99841 7.03128 7.03399 Beta virt. eigenvalues -- 7.07084 7.10002 7.11658 7.12422 7.15354 Beta virt. eigenvalues -- 7.19325 7.22275 7.25460 7.30334 7.35651 Beta virt. eigenvalues -- 7.39847 7.43912 7.48989 7.52912 7.62631 Beta virt. eigenvalues -- 7.65128 7.70574 7.77952 7.92657 7.97425 Beta virt. eigenvalues -- 8.05897 8.24678 8.42164 8.50065 14.44436 Beta virt. eigenvalues -- 15.53091 15.95385 15.96342 17.51547 17.79192 Beta virt. eigenvalues -- 17.95250 18.33012 19.01228 19.73047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.280905 0.427900 0.398617 0.534062 -0.900454 0.028688 2 H 0.427900 0.391463 -0.024145 0.011922 0.000153 -0.013076 3 H 0.398617 -0.024145 0.397865 0.009211 -0.053362 -0.070155 4 H 0.534062 0.011922 0.009211 0.395120 -0.085214 -0.015628 5 C -0.900454 0.000153 -0.053362 -0.085214 7.321459 -0.690197 6 C 0.028688 -0.013076 -0.070155 -0.015628 -0.690197 7.501112 7 H -0.097753 -0.017497 -0.005575 -0.009075 -0.155588 0.187661 8 C 0.000155 0.014433 -0.001679 0.002354 -0.128400 -0.243200 9 H 0.003263 0.001302 0.001026 0.000243 -0.031085 -0.206087 10 H 0.009515 0.001138 -0.000371 -0.000079 -0.072941 -0.014814 11 C 0.000213 -0.000233 0.000320 0.000280 -0.029838 0.015224 12 H 0.000704 0.000012 -0.000029 0.000053 0.007328 -0.044807 13 H -0.000692 -0.000056 0.000175 -0.000039 0.006890 0.023824 14 H 0.000411 0.000210 -0.000261 -0.000078 -0.001362 -0.002428 15 C -0.159106 -0.024777 0.020276 -0.045339 -0.602457 -0.231383 16 H 0.015401 0.002464 0.003180 -0.003163 -0.036104 -0.080844 17 H -0.040364 -0.008863 -0.002309 -0.003341 0.014375 0.018864 18 H -0.045397 -0.006628 0.001489 -0.013955 -0.172416 0.012499 19 O 0.132448 -0.006023 0.006373 0.002575 -0.675674 0.097408 20 O -0.072328 -0.006343 -0.008151 -0.005921 0.065917 -0.294896 21 O 0.017716 -0.006020 0.024786 0.007235 0.071378 -0.603696 22 O 0.003201 -0.003743 -0.003634 0.000228 0.017216 -0.165538 23 H -0.000303 0.000723 -0.001090 -0.000219 -0.012016 0.020232 7 8 9 10 11 12 1 C -0.097753 0.000155 0.003263 0.009515 0.000213 0.000704 2 H -0.017497 0.014433 0.001302 0.001138 -0.000233 0.000012 3 H -0.005575 -0.001679 0.001026 -0.000371 0.000320 -0.000029 4 H -0.009075 0.002354 0.000243 -0.000079 0.000280 0.000053 5 C -0.155588 -0.128400 -0.031085 -0.072941 -0.029838 0.007328 6 C 0.187661 -0.243200 -0.206087 -0.014814 0.015224 -0.044807 7 H 0.737760 -0.092402 -0.052081 0.010987 -0.010527 -0.021123 8 C -0.092402 5.932829 0.365696 0.499228 -0.148262 0.014683 9 H -0.052081 0.365696 0.692617 -0.090001 -0.078858 0.016388 10 H 0.010987 0.499228 -0.090001 0.556168 -0.069927 -0.016514 11 C -0.010527 -0.148262 -0.078858 -0.069927 6.149160 0.378546 12 H -0.021123 0.014683 0.016388 -0.016514 0.378546 0.377441 13 H 0.006314 -0.066646 -0.017113 -0.012084 0.458267 -0.018801 14 H -0.021727 0.003639 -0.009077 -0.005776 0.396244 0.004684 15 C 0.031805 0.017627 -0.007518 0.001491 0.007732 -0.000328 16 H -0.005337 0.003172 -0.019272 -0.000340 0.005139 -0.000093 17 H 0.003471 -0.004428 -0.002737 -0.003423 -0.001698 -0.000104 18 H 0.007397 0.013009 -0.000778 0.001515 0.000623 -0.000096 19 O 0.002429 0.064037 0.018731 0.004888 0.009966 0.001387 20 O 0.014283 0.058707 0.026663 0.000206 -0.001453 -0.000148 21 O 0.019939 0.073821 0.015502 0.005928 0.032725 -0.004073 22 O -0.019069 -0.020639 0.031713 -0.043717 -0.043728 0.003925 23 H 0.010036 0.014367 -0.003211 0.006276 0.001185 -0.005675 13 14 15 16 17 18 1 C -0.000692 0.000411 -0.159106 0.015401 -0.040364 -0.045397 2 H -0.000056 0.000210 -0.024777 0.002464 -0.008863 -0.006628 3 H 0.000175 -0.000261 0.020276 0.003180 -0.002309 0.001489 4 H -0.000039 -0.000078 -0.045339 -0.003163 -0.003341 -0.013955 5 C 0.006890 -0.001362 -0.602457 -0.036104 0.014375 -0.172416 6 C 0.023824 -0.002428 -0.231383 -0.080844 0.018864 0.012499 7 H 0.006314 -0.021727 0.031805 -0.005337 0.003471 0.007397 8 C -0.066646 0.003639 0.017627 0.003172 -0.004428 0.013009 9 H -0.017113 -0.009077 -0.007518 -0.019272 -0.002737 -0.000778 10 H -0.012084 -0.005776 0.001491 -0.000340 -0.003423 0.001515 11 C 0.458267 0.396244 0.007732 0.005139 -0.001698 0.000623 12 H -0.018801 0.004684 -0.000328 -0.000093 -0.000104 -0.000096 13 H 0.388503 0.000349 0.002254 0.001399 -0.000140 0.000138 14 H 0.000349 0.372604 0.003608 0.000832 0.000126 -0.000003 15 C 0.002254 0.003608 6.926202 0.413265 0.392979 0.515888 16 H 0.001399 0.000832 0.413265 0.497782 -0.050277 -0.022528 17 H -0.000140 0.000126 0.392979 -0.050277 0.404710 0.007337 18 H 0.000138 -0.000003 0.515888 -0.022528 0.007337 0.474149 19 O -0.000701 0.001067 0.027322 0.025129 -0.007757 0.006459 20 O 0.002126 0.016261 0.003530 -0.003290 -0.001130 0.002987 21 O -0.000962 -0.001021 0.012022 -0.001142 -0.001372 0.000439 22 O -0.005816 0.000745 0.006256 -0.001978 -0.000362 -0.000423 23 H -0.000279 0.000695 -0.001109 -0.000099 -0.000009 -0.000033 19 20 21 22 23 1 C 0.132448 -0.072328 0.017716 0.003201 -0.000303 2 H -0.006023 -0.006343 -0.006020 -0.003743 0.000723 3 H 0.006373 -0.008151 0.024786 -0.003634 -0.001090 4 H 0.002575 -0.005921 0.007235 0.000228 -0.000219 5 C -0.675674 0.065917 0.071378 0.017216 -0.012016 6 C 0.097408 -0.294896 -0.603696 -0.165538 0.020232 7 H 0.002429 0.014283 0.019939 -0.019069 0.010036 8 C 0.064037 0.058707 0.073821 -0.020639 0.014367 9 H 0.018731 0.026663 0.015502 0.031713 -0.003211 10 H 0.004888 0.000206 0.005928 -0.043717 0.006276 11 C 0.009966 -0.001453 0.032725 -0.043728 0.001185 12 H 0.001387 -0.000148 -0.004073 0.003925 -0.005675 13 H -0.000701 0.002126 -0.000962 -0.005816 -0.000279 14 H 0.001067 0.016261 -0.001021 0.000745 0.000695 15 C 0.027322 0.003530 0.012022 0.006256 -0.001109 16 H 0.025129 -0.003290 -0.001142 -0.001978 -0.000099 17 H -0.007757 -0.001130 -0.001372 -0.000362 -0.000009 18 H 0.006459 0.002987 0.000439 -0.000423 -0.000033 19 O 9.171729 -0.212318 0.020617 0.003566 -0.000297 20 O -0.212318 8.930955 0.023572 0.004057 0.000411 21 O 0.020617 0.023572 9.070593 -0.202411 0.029417 22 O 0.003566 0.004057 -0.202411 8.597326 0.142961 23 H -0.000297 0.000411 0.029417 0.142961 0.665584 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.016883 -0.000467 -0.002079 0.000423 0.019638 0.001814 2 H -0.000467 0.000845 -0.001950 -0.000156 -0.000140 0.011529 3 H -0.002079 -0.001950 0.004482 0.000859 0.003431 -0.015121 4 H 0.000423 -0.000156 0.000859 0.002494 -0.004952 -0.006253 5 C 0.019638 -0.000140 0.003431 -0.004952 0.045416 -0.133179 6 C 0.001814 0.011529 -0.015121 -0.006253 -0.133179 1.103134 7 H -0.003477 -0.000322 -0.000680 -0.000066 -0.006801 0.020309 8 C 0.001745 -0.000496 0.001016 0.000810 0.011946 -0.046159 9 H -0.000124 -0.000178 0.000122 0.000127 0.000835 -0.037338 10 H -0.000187 -0.000061 0.000035 0.000005 -0.001887 0.006725 11 C -0.000077 -0.000137 0.000155 0.000053 0.002475 0.016439 12 H -0.000207 -0.000010 -0.000005 -0.000016 0.000873 -0.004297 13 H 0.000019 -0.000036 0.000021 0.000020 0.000163 -0.001277 14 H -0.000241 0.000010 -0.000100 -0.000006 0.001785 -0.004802 15 C -0.004232 -0.004414 0.002564 0.002985 -0.024039 -0.026019 16 H -0.000648 -0.000319 0.000082 0.000290 0.001357 -0.004182 17 H 0.001976 0.001159 -0.000321 -0.000698 0.004552 0.005100 18 H -0.000303 0.000052 -0.000080 0.000237 0.000051 -0.001093 19 O -0.009171 -0.000730 0.001627 0.000548 0.011128 0.007656 20 O 0.009298 -0.000518 0.001431 0.001394 0.029077 -0.188365 21 O -0.000436 -0.003667 0.004114 0.001101 0.025690 -0.143029 22 O -0.000754 -0.000834 0.000506 0.000073 0.004619 -0.028993 23 H 0.000067 0.000138 -0.000016 -0.000017 -0.000954 0.012040 7 8 9 10 11 12 1 C -0.003477 0.001745 -0.000124 -0.000187 -0.000077 -0.000207 2 H -0.000322 -0.000496 -0.000178 -0.000061 -0.000137 -0.000010 3 H -0.000680 0.001016 0.000122 0.000035 0.000155 -0.000005 4 H -0.000066 0.000810 0.000127 0.000005 0.000053 -0.000016 5 C -0.006801 0.011946 0.000835 -0.001887 0.002475 0.000873 6 C 0.020309 -0.046159 -0.037338 0.006725 0.016439 -0.004297 7 H -0.061850 0.001358 0.003359 0.000209 -0.000740 0.000973 8 C 0.001358 0.011119 -0.004796 0.002197 -0.006526 0.000965 9 H 0.003359 -0.004796 0.016648 -0.000889 -0.004420 0.001201 10 H 0.000209 0.002197 -0.000889 0.006933 -0.001245 -0.000999 11 C -0.000740 -0.006526 -0.004420 -0.001245 0.017081 -0.001375 12 H 0.000973 0.000965 0.001201 -0.000999 -0.001375 -0.002042 13 H -0.000591 -0.000692 -0.001189 0.000337 0.002513 0.001265 14 H 0.000368 0.002833 0.000931 -0.000195 -0.002033 0.000156 15 C 0.000096 -0.005036 0.004672 -0.000985 -0.000253 0.000197 16 H -0.000899 0.001600 -0.000018 -0.000661 -0.000008 0.000027 17 H -0.000047 0.000478 -0.000703 0.000479 -0.000128 -0.000001 18 H -0.000263 -0.000414 0.000132 -0.000067 -0.000049 0.000016 19 O 0.007078 -0.001854 -0.004622 0.000139 -0.000306 -0.000190 20 O -0.066622 0.011750 0.011987 0.000718 -0.001884 0.000916 21 O 0.002251 0.006650 0.003190 -0.002449 -0.000766 0.000662 22 O 0.002660 -0.003911 0.001779 0.000430 -0.000672 0.000656 23 H -0.000828 -0.000881 -0.000065 -0.000273 -0.000294 -0.000239 13 14 15 16 17 18 1 C 0.000019 -0.000241 -0.004232 -0.000648 0.001976 -0.000303 2 H -0.000036 0.000010 -0.004414 -0.000319 0.001159 0.000052 3 H 0.000021 -0.000100 0.002564 0.000082 -0.000321 -0.000080 4 H 0.000020 -0.000006 0.002985 0.000290 -0.000698 0.000237 5 C 0.000163 0.001785 -0.024039 0.001357 0.004552 0.000051 6 C -0.001277 -0.004802 -0.026019 -0.004182 0.005100 -0.001093 7 H -0.000591 0.000368 0.000096 -0.000899 -0.000047 -0.000263 8 C -0.000692 0.002833 -0.005036 0.001600 0.000478 -0.000414 9 H -0.001189 0.000931 0.004672 -0.000018 -0.000703 0.000132 10 H 0.000337 -0.000195 -0.000985 -0.000661 0.000479 -0.000067 11 C 0.002513 -0.002033 -0.000253 -0.000008 -0.000128 -0.000049 12 H 0.001265 0.000156 0.000197 0.000027 -0.000001 0.000016 13 H -0.002726 0.000295 0.000291 0.000039 -0.000064 -0.000001 14 H 0.000295 -0.001147 -0.000606 -0.000090 0.000031 -0.000020 15 C 0.000291 -0.000606 0.056261 0.000790 -0.013491 0.005357 16 H 0.000039 -0.000090 0.000790 0.000188 0.000223 -0.000125 17 H -0.000064 0.000031 -0.013491 0.000223 0.002458 -0.000544 18 H -0.000001 -0.000020 0.005357 -0.000125 -0.000544 -0.001453 19 O 0.000017 -0.000853 0.001119 -0.000092 -0.000182 0.000895 20 O 0.000212 0.001735 0.013621 0.001468 -0.001505 -0.000144 21 O 0.000139 0.000680 0.002431 0.000210 -0.000483 0.000232 22 O 0.000258 -0.000117 0.003133 0.000186 -0.000504 0.000103 23 H -0.000061 -0.000063 -0.000557 -0.000086 0.000064 -0.000021 19 20 21 22 23 1 C -0.009171 0.009298 -0.000436 -0.000754 0.000067 2 H -0.000730 -0.000518 -0.003667 -0.000834 0.000138 3 H 0.001627 0.001431 0.004114 0.000506 -0.000016 4 H 0.000548 0.001394 0.001101 0.000073 -0.000017 5 C 0.011128 0.029077 0.025690 0.004619 -0.000954 6 C 0.007656 -0.188365 -0.143029 -0.028993 0.012040 7 H 0.007078 -0.066622 0.002251 0.002660 -0.000828 8 C -0.001854 0.011750 0.006650 -0.003911 -0.000881 9 H -0.004622 0.011987 0.003190 0.001779 -0.000065 10 H 0.000139 0.000718 -0.002449 0.000430 -0.000273 11 C -0.000306 -0.001884 -0.000766 -0.000672 -0.000294 12 H -0.000190 0.000916 0.000662 0.000656 -0.000239 13 H 0.000017 0.000212 0.000139 0.000258 -0.000061 14 H -0.000853 0.001735 0.000680 -0.000117 -0.000063 15 C 0.001119 0.013621 0.002431 0.003133 -0.000557 16 H -0.000092 0.001468 0.000210 0.000186 -0.000086 17 H -0.000182 -0.001505 -0.000483 -0.000504 0.000064 18 H 0.000895 -0.000144 0.000232 0.000103 -0.000021 19 O 0.048880 -0.034914 -0.002106 -0.000587 0.000073 20 O -0.034914 0.638894 0.021193 0.003956 -0.000886 21 O -0.002106 0.021193 0.181519 -0.000702 -0.002878 22 O -0.000587 0.003956 -0.000702 0.012670 -0.003523 23 H 0.000073 -0.000886 -0.002878 -0.003523 0.003352 Mulliken charges and spin densities: 1 2 1 C -1.536803 -0.004307 2 H 0.265685 -0.000703 3 H 0.307440 0.000091 4 H 0.218768 -0.000747 5 C 2.142392 -0.008915 6 C 0.771235 0.544639 7 H 0.475673 -0.104527 8 C -0.372102 -0.016299 9 H 0.344673 -0.009358 10 H 0.232646 0.008308 11 C -1.071101 0.017802 12 H 0.306640 -0.001477 13 H 0.233088 -0.001049 14 H 0.240257 -0.001449 15 C -1.310239 0.013884 16 H 0.256706 -0.000669 17 H 0.286451 -0.002150 18 H 0.218326 0.002497 19 O -0.693361 0.023552 20 O -0.543697 0.452812 21 O -0.604995 0.093544 22 O -0.300137 -0.009569 23 H 0.132453 0.004090 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.744912 -0.005666 5 C 2.142392 -0.008915 6 C 0.771235 0.544639 8 C 0.205218 -0.017349 11 C -0.291116 0.013827 15 C -0.548756 0.013562 19 O -0.693361 0.023552 20 O -0.068023 0.348285 21 O -0.604995 0.093544 22 O -0.167684 -0.005479 APT charges: 1 1 C -0.029668 2 H 0.017352 3 H 0.013921 4 H -0.001211 5 C 0.356376 6 C 0.576596 7 H -0.228416 8 C 0.000846 9 H 0.010950 10 H -0.017732 11 C 0.064307 12 H 0.001464 13 H -0.019721 14 H 0.002079 15 C 0.007206 16 H 0.005989 17 H 0.017662 18 H -0.000240 19 O -0.363731 20 O -0.012190 21 O -0.362072 22 O -0.302302 23 H 0.262536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000394 5 C 0.356376 6 C 0.576596 8 C -0.005936 11 C 0.048128 15 C 0.030618 19 O -0.363731 20 O -0.240606 21 O -0.362072 22 O -0.039766 Electronic spatial extent (au): = 1512.9142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6023 Y= 2.1146 Z= 0.9135 Tot= 2.8059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1058 YY= -64.7817 ZZ= -59.8555 XY= -2.9122 XZ= -5.7860 YZ= -5.8509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1419 YY= -3.5341 ZZ= 1.3922 XY= -2.9122 XZ= -5.7860 YZ= -5.8509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6077 YYY= 10.4374 ZZZ= -5.5351 XYY= 10.0681 XXY= 10.7217 XXZ= -7.2911 XZZ= 9.1607 YZZ= 9.2522 YYZ= -3.2718 XYZ= -6.0706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -991.6995 YYYY= -541.5213 ZZZZ= -366.7439 XXXY= 38.1275 XXXZ= -24.8251 YYYX= 28.0011 YYYZ= -16.1056 ZZZX= -10.1846 ZZZY= -10.6211 XXYY= -255.8858 XXZZ= -218.0303 YYZZ= -143.9106 XXYZ= -23.5978 YYXZ= -17.4855 ZZXY= 16.8012 N-N= 6.212661765898D+02 E-N=-2.500385167831D+03 KE= 5.340403646386D+02 Exact polarizability: 115.450 5.830 96.205 2.227 3.675 91.097 Approx polarizability: 112.569 10.669 106.681 0.795 6.459 104.334 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00180 -2.01852 -0.72026 -0.67331 2 H(1) -0.00008 -0.33689 -0.12021 -0.11238 3 H(1) -0.00011 -0.49503 -0.17664 -0.16512 4 H(1) -0.00008 -0.33547 -0.11970 -0.11190 5 C(13) -0.01591 -17.88952 -6.38343 -5.96730 6 C(13) 0.04286 48.18654 17.19416 16.07330 7 H(1) -0.01200 -53.62263 -19.13389 -17.88659 8 C(13) 0.00438 4.91936 1.75535 1.64092 9 H(1) 0.00036 1.61373 0.57582 0.53828 10 H(1) 0.00856 38.25485 13.65028 12.76044 11 C(13) 0.01337 15.02660 5.36186 5.01233 12 H(1) -0.00020 -0.89584 -0.31966 -0.29882 13 H(1) -0.00018 -0.80561 -0.28746 -0.26872 14 H(1) -0.00022 -0.98585 -0.35178 -0.32884 15 C(13) 0.00363 4.08464 1.45750 1.36249 16 H(1) -0.00018 -0.78770 -0.28107 -0.26275 17 H(1) 0.00021 0.95705 0.34150 0.31924 18 H(1) 0.00148 6.61420 2.36011 2.20626 19 O(17) 0.04119 -24.96632 -8.90860 -8.32787 20 O(17) 0.04351 -26.37601 -9.41162 -8.79809 21 O(17) 0.01907 -11.55718 -4.12389 -3.85506 22 O(17) 0.02022 -12.25981 -4.37461 -4.08943 23 H(1) 0.00149 6.65622 2.37511 2.22028 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003565 0.001547 -0.005112 2 Atom 0.001571 0.002215 -0.003786 3 Atom 0.000311 0.004002 -0.004313 4 Atom 0.002947 -0.000040 -0.002907 5 Atom 0.018147 0.000167 -0.018314 6 Atom -0.276712 -0.187920 0.464632 7 Atom -0.013731 0.008001 0.005730 8 Atom -0.003824 -0.014125 0.017949 9 Atom -0.005666 0.002301 0.003365 10 Atom -0.001524 -0.001659 0.003182 11 Atom 0.010055 -0.001998 -0.008057 12 Atom 0.006951 -0.003345 -0.003605 13 Atom 0.001728 -0.000186 -0.001542 14 Atom 0.003132 0.001230 -0.004362 15 Atom -0.002438 -0.008295 0.010733 16 Atom -0.001646 -0.003320 0.004965 17 Atom -0.001160 -0.001949 0.003108 18 Atom 0.001878 -0.002732 0.000854 19 Atom 0.235551 -0.097208 -0.138343 20 Atom 1.253125 -0.556679 -0.696446 21 Atom -0.293503 -0.215585 0.509088 22 Atom -0.013087 -0.002442 0.015529 23 Atom 0.003882 -0.000148 -0.003734 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005066 0.000893 0.001183 2 Atom -0.004568 0.000016 0.000537 3 Atom -0.005130 0.004343 -0.002432 4 Atom -0.003683 -0.000276 0.000824 5 Atom 0.033364 -0.002215 0.006177 6 Atom -0.041947 -0.114052 0.293628 7 Atom 0.088925 0.067287 0.096915 8 Atom -0.011681 0.020936 -0.013077 9 Atom -0.000586 0.004489 -0.007737 10 Atom -0.000294 0.007779 -0.000526 11 Atom -0.013567 -0.003645 0.002706 12 Atom -0.001525 -0.000365 -0.000179 13 Atom -0.003335 0.002035 -0.001268 14 Atom -0.006171 0.000409 0.001609 15 Atom 0.000634 -0.011133 -0.000108 16 Atom 0.000921 -0.003283 -0.001697 17 Atom -0.001213 -0.003639 0.003817 18 Atom -0.000449 -0.002853 0.001028 19 Atom -0.071658 0.137727 -0.019085 20 Atom 1.023802 0.840699 0.386282 21 Atom 0.021189 0.035556 0.310443 22 Atom -0.016667 -0.027571 0.006464 23 Atom 0.004929 -0.003903 -0.002178 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.778 -0.278 -0.260 -0.2639 -0.3280 0.9070 1 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.5774 0.6996 0.4210 Bcc 0.0077 1.036 0.370 0.346 0.7727 -0.6348 -0.0047 Baa -0.0039 -2.089 -0.746 -0.697 -0.1908 -0.2258 0.9553 2 H(1) Bbb -0.0026 -1.372 -0.489 -0.458 0.7077 0.6427 0.2933 Bcc 0.0065 3.461 1.235 1.154 -0.6802 0.7321 0.0372 Baa -0.0070 -3.714 -1.325 -1.239 -0.5482 -0.0717 0.8332 3 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 0.5937 0.6683 0.4482 Bcc 0.0091 4.880 1.741 1.628 -0.5891 0.7404 -0.3238 Baa -0.0033 -1.768 -0.631 -0.590 -0.2549 -0.4957 0.8302 4 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 0.5067 0.6628 0.5514 Bcc 0.0055 2.926 1.044 0.976 0.8236 -0.5612 -0.0822 Baa -0.0291 -3.899 -1.391 -1.300 -0.5139 0.6935 -0.5049 5 C(13) Bbb -0.0147 -1.976 -0.705 -0.659 -0.3306 0.3830 0.8626 Bcc 0.0438 5.874 2.096 1.959 0.7916 0.6102 0.0325 Baa -0.3010 -40.388 -14.411 -13.472 -0.2218 0.8989 -0.3778 6 C(13) Bbb -0.2933 -39.355 -14.043 -13.127 0.9653 0.2573 0.0456 Bcc 0.5943 79.743 28.454 26.599 -0.1382 0.3546 0.9248 Baa -0.0988 -52.690 -18.801 -17.576 -0.4917 0.7732 -0.4005 7 H(1) Bbb -0.0717 -38.248 -13.648 -12.758 -0.7013 -0.0790 0.7085 Bcc 0.1704 90.938 32.449 30.334 0.5161 0.6292 0.5811 Baa -0.0218 -2.919 -1.042 -0.974 0.5701 0.8210 -0.0302 8 C(13) Bbb -0.0148 -1.985 -0.708 -0.662 0.6459 -0.4707 -0.6010 Bcc 0.0365 4.904 1.750 1.636 0.5077 -0.3231 0.7987 Baa -0.0084 -4.474 -1.596 -1.492 0.7865 -0.3334 -0.5199 9 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.5787 0.6919 0.4317 Bcc 0.0114 6.084 2.171 2.029 0.2158 -0.6404 0.7371 Baa -0.0073 -3.894 -1.390 -1.299 0.8026 -0.0138 -0.5964 10 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 0.0445 0.9983 0.0368 Bcc 0.0090 4.797 1.712 1.600 0.5949 -0.0560 0.8019 Baa -0.0109 -1.457 -0.520 -0.486 0.5231 0.8419 -0.1326 11 C(13) Bbb -0.0088 -1.176 -0.419 -0.392 0.2075 0.0251 0.9779 Bcc 0.0196 2.632 0.939 0.878 0.8266 -0.5391 -0.1616 Baa -0.0038 -2.039 -0.728 -0.680 0.1184 0.6583 0.7434 12 H(1) Bbb -0.0034 -1.793 -0.640 -0.598 0.0857 0.7391 -0.6681 Bcc 0.0072 3.832 1.367 1.278 0.9893 -0.1428 -0.0311 Baa -0.0028 -1.494 -0.533 -0.498 0.6529 0.6275 -0.4241 13 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.0245 0.5421 0.8399 Bcc 0.0051 2.721 0.971 0.908 0.7570 -0.5588 0.3386 Baa -0.0057 -3.056 -1.091 -1.020 -0.4038 -0.5305 0.7453 14 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.5192 0.5379 0.6642 Bcc 0.0085 4.518 1.612 1.507 0.7532 -0.6552 -0.0582 Baa -0.0091 -1.221 -0.436 -0.407 0.7408 -0.5297 0.4130 15 C(13) Bbb -0.0080 -1.072 -0.383 -0.358 0.4533 0.8480 0.2745 Bcc 0.0171 2.293 0.818 0.765 -0.4956 -0.0161 0.8684 Baa -0.0037 -1.997 -0.713 -0.666 -0.3106 0.9481 0.0676 16 H(1) Bbb -0.0029 -1.571 -0.561 -0.524 0.8722 0.2560 0.4169 Bcc 0.0067 3.568 1.273 1.190 -0.3780 -0.1885 0.9064 Baa -0.0043 -2.277 -0.812 -0.759 -0.3754 0.7344 -0.5654 17 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.8238 0.5440 0.1596 Bcc 0.0069 3.699 1.320 1.234 -0.4248 0.4058 0.8093 Baa -0.0030 -1.620 -0.578 -0.540 -0.1015 0.9409 -0.3230 18 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 0.6515 0.3083 0.6932 Bcc 0.0044 2.351 0.839 0.784 0.7519 -0.1401 -0.6443 Baa -0.1838 13.302 4.747 4.437 -0.3202 -0.0565 0.9457 19 O(17) Bbb -0.1110 8.028 2.865 2.678 0.1583 0.9810 0.1122 Bcc 0.2948 -21.331 -7.611 -7.115 0.9340 -0.1856 0.3052 Baa -1.0217 73.932 26.381 24.661 -0.2142 0.8585 -0.4659 20 O(17) Bbb -1.0070 72.863 25.999 24.305 -0.4576 0.3332 0.8244 Bcc 2.0287 -146.796 -52.380 -48.966 0.8630 0.3898 0.3215 Baa -0.3319 24.019 8.571 8.012 -0.2012 0.9217 -0.3317 21 O(17) Bbb -0.2938 21.256 7.585 7.090 0.9785 0.1739 -0.1106 Bcc 0.6257 -45.275 -16.155 -15.102 0.0442 0.3468 0.9369 Baa -0.0340 2.460 0.878 0.821 0.8356 0.3556 0.4188 22 O(17) Bbb -0.0035 0.257 0.092 0.086 -0.1287 0.8678 -0.4800 Bcc 0.0375 -2.717 -0.969 -0.906 -0.5341 0.3472 0.7708 Baa -0.0054 -2.871 -1.025 -0.958 0.3716 0.0362 0.9277 23 H(1) Bbb -0.0034 -1.813 -0.647 -0.605 -0.4915 0.8554 0.1635 Bcc 0.0088 4.684 1.671 1.562 0.7876 0.5168 -0.3356 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1950.0187 -9.4103 -8.1344 -2.0707 -0.0011 0.0004 Low frequencies --- 0.0007 67.5806 83.0034 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 48.2641527 149.8475704 9.8211848 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 -- -1950.0187 67.5755 83.0011 Red. masses -- 1.1148 4.9116 2.3132 Frc consts -- 2.4977 0.0132 0.0094 IR Inten -- 1034.3322 5.5373 2.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.05 0.10 0.01 0.04 0.05 2 1 0.00 0.00 0.00 -0.02 0.02 0.20 0.06 0.03 0.05 3 1 0.01 0.00 0.00 0.06 0.16 0.11 -0.04 0.05 0.03 4 1 0.00 0.00 0.00 0.01 0.03 0.04 0.00 0.08 0.08 5 6 0.00 0.01 0.01 0.00 -0.01 0.03 -0.01 0.00 0.00 6 6 0.00 -0.04 -0.05 0.00 0.02 0.08 -0.01 -0.05 -0.04 7 1 0.62 0.62 0.47 0.07 0.06 0.05 -0.05 -0.06 -0.03 8 6 0.00 0.00 0.01 0.00 0.03 0.11 -0.04 -0.05 -0.02 9 1 0.01 -0.01 0.01 -0.01 0.06 0.15 -0.04 -0.17 -0.23 10 1 0.00 -0.01 0.01 -0.01 0.08 0.09 -0.25 -0.12 0.13 11 6 0.00 0.00 0.00 0.00 -0.02 0.17 0.17 0.15 0.12 12 1 0.00 0.00 0.00 0.04 -0.05 0.19 0.25 0.25 0.47 13 1 0.00 0.00 0.00 -0.05 -0.03 0.20 0.00 0.01 0.11 14 1 0.00 0.00 0.00 0.01 -0.02 0.17 0.40 0.32 -0.11 15 6 0.00 0.00 0.00 -0.08 -0.16 0.02 0.05 -0.02 0.01 16 1 0.00 0.00 0.00 -0.11 -0.21 -0.04 0.03 -0.05 -0.02 17 1 0.00 0.00 -0.01 -0.10 -0.20 0.13 0.11 -0.04 0.02 18 1 0.00 0.00 0.01 -0.08 -0.16 -0.05 0.05 0.04 0.05 19 8 0.02 -0.01 -0.02 0.01 0.02 -0.10 -0.08 0.02 -0.02 20 8 -0.05 -0.02 0.01 0.07 0.12 -0.07 -0.10 0.00 -0.03 21 8 0.00 0.01 0.00 -0.01 0.02 0.11 0.01 -0.06 -0.08 22 8 0.00 0.00 0.00 0.00 -0.07 -0.37 0.00 -0.03 0.01 23 1 0.00 -0.01 0.00 -0.27 -0.18 -0.45 0.07 -0.11 0.00 4 5 6 A A A Frequencies -- 125.9383 156.4288 172.9785 Red. masses -- 2.3813 1.0983 1.1440 Frc consts -- 0.0223 0.0158 0.0202 IR Inten -- 6.9160 111.8575 4.5293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.09 0.02 0.01 -0.01 0.04 0.00 -0.03 2 1 0.01 0.01 0.15 0.00 0.00 0.01 -0.14 -0.02 0.12 3 1 -0.02 0.11 0.08 0.05 0.03 0.00 0.23 0.15 0.01 4 1 0.00 0.03 0.10 0.02 0.00 -0.04 0.04 -0.13 -0.24 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.01 -0.02 -0.03 0.00 -0.02 -0.01 0.00 -0.02 0.01 7 1 0.01 -0.07 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 8 6 0.05 0.11 0.06 0.00 -0.01 0.00 0.01 -0.02 0.00 9 1 0.07 0.19 0.25 0.01 -0.02 0.00 0.02 -0.02 0.01 10 1 0.13 0.25 -0.08 -0.01 0.00 0.01 0.02 -0.02 0.00 11 6 -0.03 -0.05 0.09 0.02 0.01 0.01 0.01 0.01 -0.02 12 1 -0.15 -0.13 -0.27 -0.05 0.03 -0.08 -0.01 0.02 -0.02 13 1 0.13 0.22 0.21 0.10 0.11 0.05 0.03 0.01 -0.04 14 1 -0.13 -0.34 0.35 0.03 -0.08 0.08 0.01 0.01 -0.03 15 6 0.05 -0.09 0.02 0.00 0.01 0.00 0.01 0.03 0.00 16 1 -0.07 -0.22 -0.07 -0.05 -0.02 -0.01 -0.37 -0.25 -0.10 17 1 0.20 -0.18 0.10 0.06 -0.01 0.00 0.48 -0.17 0.10 18 1 0.04 0.07 0.03 0.00 0.08 0.00 -0.02 0.54 0.01 19 8 -0.03 0.00 -0.05 -0.02 0.00 0.00 -0.01 -0.01 0.01 20 8 -0.04 0.03 -0.06 -0.02 -0.01 0.00 -0.01 -0.01 0.01 21 8 0.00 -0.04 -0.19 -0.01 -0.02 0.02 -0.02 0.00 0.05 22 8 -0.01 0.04 0.08 0.00 -0.05 -0.03 -0.03 0.03 -0.01 23 1 0.16 -0.03 0.09 -0.19 0.92 0.23 -0.04 -0.16 -0.07 7 8 9 A A A Frequencies -- 187.0547 218.1796 227.7375 Red. masses -- 2.0958 1.9124 2.6812 Frc consts -- 0.0432 0.0536 0.0819 IR Inten -- 3.5384 9.0628 0.9764 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 -0.02 0.00 0.03 0.03 -0.15 -0.10 -0.02 2 1 0.19 0.05 -0.01 -0.14 0.00 0.18 -0.41 -0.07 0.08 3 1 0.19 0.05 -0.01 0.15 0.18 0.06 -0.03 0.04 0.01 4 1 0.10 0.17 -0.09 0.01 -0.08 -0.14 -0.12 -0.34 -0.15 5 6 -0.01 0.00 0.02 -0.02 0.01 0.03 -0.03 0.01 0.01 6 6 0.00 -0.06 0.06 -0.01 0.03 0.03 -0.03 0.05 0.00 7 1 0.00 -0.07 0.07 0.02 0.00 0.07 -0.03 0.07 -0.03 8 6 0.08 -0.01 0.02 0.02 0.07 0.02 -0.03 0.03 -0.02 9 1 0.16 -0.05 0.07 0.03 0.08 0.06 0.00 -0.01 -0.05 10 1 0.11 0.02 -0.01 0.08 0.07 -0.01 -0.08 0.03 0.01 11 6 0.08 0.10 -0.09 -0.04 0.04 -0.07 0.02 0.13 -0.02 12 1 -0.16 0.18 -0.37 0.16 0.02 0.24 -0.20 0.19 -0.28 13 1 0.37 0.34 -0.09 -0.27 -0.31 -0.23 0.26 0.40 0.06 14 1 0.03 -0.12 0.09 -0.09 0.39 -0.31 0.04 -0.14 0.17 15 6 -0.14 -0.02 -0.02 -0.12 -0.07 0.01 -0.02 0.02 0.01 16 1 -0.07 0.05 0.04 -0.22 -0.16 -0.04 -0.06 0.00 0.01 17 1 -0.33 0.04 0.00 -0.10 -0.13 0.13 0.03 0.01 0.01 18 1 -0.14 -0.19 -0.13 -0.13 -0.02 -0.10 -0.03 0.08 0.02 19 8 -0.08 0.02 0.00 0.01 0.01 0.03 0.06 -0.02 0.03 20 8 -0.03 -0.04 0.04 0.05 -0.04 0.05 -0.03 0.08 -0.03 21 8 0.00 -0.05 0.02 0.04 0.00 -0.13 0.08 0.02 0.02 22 8 -0.01 -0.01 0.00 0.05 -0.07 0.01 0.11 -0.19 0.02 23 1 0.00 -0.24 -0.07 0.10 0.20 0.10 0.16 -0.22 0.02 10 11 12 A A A Frequencies -- 234.2899 265.7744 303.4287 Red. masses -- 1.3381 2.3901 2.8799 Frc consts -- 0.0433 0.0995 0.1562 IR Inten -- 0.6773 1.0915 2.2968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.02 0.11 0.08 0.02 0.02 0.00 2 1 0.36 0.05 -0.29 -0.24 0.05 0.38 -0.07 0.00 0.10 3 1 -0.36 -0.30 -0.06 0.16 0.44 0.11 0.09 0.12 0.02 4 1 -0.05 0.33 0.40 -0.01 -0.08 -0.15 0.02 -0.05 -0.09 5 6 -0.02 0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.03 -0.03 6 6 -0.02 0.02 0.01 -0.02 0.02 -0.05 -0.04 -0.05 0.05 7 1 0.03 0.02 0.02 0.05 0.01 0.00 0.08 -0.05 0.06 8 6 -0.03 0.02 0.00 -0.12 -0.06 -0.05 0.05 0.10 0.10 9 1 -0.02 0.00 -0.01 -0.17 -0.11 -0.22 0.15 0.12 0.29 10 1 -0.04 0.00 0.02 -0.22 -0.16 0.07 0.16 0.23 -0.04 11 6 -0.03 0.06 -0.03 -0.05 0.02 0.01 -0.05 0.08 -0.04 12 1 -0.08 0.09 -0.07 -0.19 0.07 -0.15 0.02 0.07 0.06 13 1 0.03 0.09 -0.04 0.10 0.22 0.09 -0.09 -0.11 -0.19 14 1 -0.04 0.03 0.00 0.01 -0.19 0.13 -0.15 0.28 -0.14 15 6 0.01 -0.03 0.00 0.07 -0.03 -0.01 0.17 0.09 0.01 16 1 -0.18 -0.19 -0.09 0.20 0.02 -0.04 0.37 0.25 0.07 17 1 0.26 -0.15 0.09 -0.03 0.00 -0.01 0.13 0.20 -0.21 18 1 -0.01 0.23 0.03 0.08 -0.16 0.05 0.19 -0.02 0.21 19 8 -0.01 0.01 -0.03 -0.02 0.04 -0.02 -0.07 0.00 -0.11 20 8 0.08 -0.05 0.02 0.14 -0.16 0.07 0.07 -0.01 -0.05 21 8 0.01 0.01 0.01 0.00 0.02 -0.01 -0.08 -0.05 0.04 22 8 0.02 -0.05 0.00 0.00 0.02 -0.01 -0.08 -0.16 0.03 23 1 0.02 -0.03 0.01 0.02 -0.04 -0.02 -0.07 -0.11 0.05 13 14 15 A A A Frequencies -- 329.5666 343.4489 374.6135 Red. masses -- 3.7367 3.0743 4.0700 Frc consts -- 0.2391 0.2137 0.3365 IR Inten -- 1.7452 0.6271 1.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.02 0.18 -0.01 -0.12 0.15 0.09 0.11 2 1 0.09 -0.04 -0.03 0.24 -0.02 -0.16 0.39 -0.01 0.24 3 1 0.07 -0.12 0.02 0.35 -0.11 -0.08 0.12 0.19 0.09 4 1 0.06 -0.03 0.02 0.15 0.11 -0.29 0.11 0.34 0.12 5 6 0.03 -0.03 0.06 0.03 -0.01 0.00 0.03 -0.05 0.02 6 6 0.00 -0.06 0.11 -0.03 0.05 -0.03 -0.06 0.04 -0.08 7 1 0.13 0.01 0.14 -0.11 0.00 -0.08 -0.04 0.11 -0.13 8 6 -0.13 -0.15 0.13 -0.12 0.07 0.02 -0.04 0.04 -0.14 9 1 -0.17 -0.25 -0.12 -0.14 0.06 -0.02 -0.06 0.05 -0.15 10 1 -0.20 -0.34 0.29 -0.16 0.07 0.04 -0.09 0.05 -0.12 11 6 -0.12 0.08 -0.05 -0.15 0.10 0.01 0.03 -0.02 0.02 12 1 -0.32 0.24 -0.10 -0.17 0.12 0.00 0.08 -0.08 0.02 13 1 0.11 0.10 -0.21 -0.11 0.09 -0.02 -0.05 0.07 0.18 14 1 -0.16 0.10 -0.05 -0.17 0.12 0.01 0.13 -0.13 0.06 15 6 0.00 0.08 0.06 0.12 -0.16 0.02 -0.08 0.09 -0.01 16 1 -0.03 0.13 0.16 0.25 -0.19 -0.13 -0.19 0.14 0.15 17 1 0.02 0.12 -0.04 0.05 -0.19 0.13 -0.07 0.13 -0.10 18 1 -0.01 0.13 0.05 0.14 -0.31 0.10 -0.10 0.18 -0.13 19 8 0.09 -0.03 -0.01 0.04 -0.04 0.07 0.21 -0.12 0.07 20 8 0.09 0.16 -0.04 -0.12 -0.01 0.00 0.02 0.03 -0.04 21 8 -0.01 -0.11 -0.17 0.01 0.06 0.04 -0.13 0.05 -0.03 22 8 -0.04 0.08 -0.03 0.03 -0.01 -0.01 -0.13 -0.17 0.04 23 1 0.01 0.10 -0.02 0.01 -0.02 -0.01 -0.03 -0.12 0.07 16 17 18 A A A Frequencies -- 406.5847 489.3474 566.9179 Red. masses -- 3.4949 4.1935 2.9940 Frc consts -- 0.3404 0.5916 0.5669 IR Inten -- 2.6901 1.4557 3.5025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.15 -0.13 0.15 -0.06 0.08 -0.15 0.11 2 1 -0.12 0.07 -0.37 -0.17 0.14 -0.02 -0.17 -0.04 -0.06 3 1 0.16 -0.28 -0.10 -0.34 0.25 -0.12 -0.08 -0.25 0.07 4 1 0.02 -0.11 -0.27 -0.10 0.04 0.15 0.15 -0.47 0.28 5 6 -0.02 0.09 0.07 0.06 0.13 -0.13 0.25 0.04 0.04 6 6 -0.04 0.05 0.04 0.04 -0.07 0.01 0.08 -0.01 -0.08 7 1 0.08 0.13 0.12 0.05 -0.12 -0.03 0.03 -0.06 -0.10 8 6 0.04 -0.04 -0.08 0.04 -0.06 0.12 -0.03 0.03 -0.01 9 1 0.00 -0.07 -0.19 0.08 -0.06 0.17 -0.09 0.05 -0.07 10 1 0.02 -0.16 0.01 0.07 -0.01 0.07 -0.10 0.04 0.01 11 6 0.10 -0.09 0.00 0.00 0.01 -0.01 -0.06 0.04 0.01 12 1 0.13 -0.14 -0.03 -0.07 0.08 -0.01 -0.08 0.05 -0.01 13 1 0.05 0.01 0.13 0.10 -0.05 -0.14 -0.04 0.03 -0.02 14 1 0.17 -0.20 0.06 -0.06 0.09 -0.04 -0.09 0.06 0.01 15 6 0.04 -0.09 0.10 0.06 -0.07 -0.19 -0.01 0.02 -0.05 16 1 0.12 -0.18 -0.10 0.07 -0.20 -0.39 -0.25 -0.03 0.08 17 1 0.03 -0.16 0.26 -0.02 -0.17 0.08 -0.18 0.00 0.10 18 1 0.05 -0.17 0.17 0.06 -0.19 -0.25 -0.05 0.02 -0.46 19 8 -0.04 0.13 0.01 0.20 0.07 0.14 -0.05 0.15 -0.03 20 8 0.12 0.11 0.09 -0.07 0.03 0.05 -0.02 -0.04 0.00 21 8 -0.10 0.03 -0.09 -0.06 -0.12 0.02 -0.03 0.01 0.03 22 8 -0.12 -0.11 0.03 -0.10 -0.04 0.01 -0.07 -0.05 0.01 23 1 0.01 -0.06 0.06 -0.11 -0.05 0.01 -0.03 -0.06 0.01 19 20 21 A A A Frequencies -- 614.1400 651.0306 779.0748 Red. masses -- 3.4544 6.0263 1.4046 Frc consts -- 0.7676 1.5049 0.5023 IR Inten -- 3.2144 13.0820 1.5249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 -0.04 0.09 -0.05 0.02 -0.02 0.02 2 1 -0.08 0.10 -0.16 -0.20 0.21 -0.27 0.01 -0.01 0.00 3 1 0.08 -0.10 -0.01 0.02 -0.12 -0.03 0.03 -0.03 0.02 4 1 -0.03 0.01 -0.13 -0.03 -0.04 -0.10 0.02 -0.03 0.01 5 6 -0.02 0.08 0.07 0.04 0.14 0.08 0.01 0.01 0.00 6 6 -0.05 -0.15 -0.16 0.01 0.08 0.10 -0.05 0.02 0.01 7 1 -0.01 0.01 -0.15 -0.11 -0.11 -0.12 -0.04 0.06 -0.03 8 6 -0.07 0.04 -0.12 0.06 -0.05 0.12 -0.05 -0.12 0.02 9 1 0.08 0.16 0.30 -0.01 -0.10 -0.06 0.00 0.12 0.53 10 1 0.01 0.44 -0.44 0.04 -0.22 0.25 0.32 0.15 -0.34 11 6 -0.04 0.04 0.01 0.04 -0.03 0.00 0.00 -0.04 0.00 12 1 -0.01 0.07 0.13 -0.02 -0.01 -0.07 -0.21 0.31 0.25 13 1 -0.12 0.08 0.10 0.13 -0.07 -0.12 0.19 0.09 -0.02 14 1 0.11 0.02 -0.04 -0.08 0.03 0.01 0.36 -0.01 -0.18 15 6 -0.05 0.01 0.17 -0.05 0.04 0.26 0.01 0.00 -0.02 16 1 -0.05 -0.02 0.13 -0.04 0.01 0.22 0.00 0.00 -0.02 17 1 -0.09 -0.01 0.26 -0.08 0.01 0.34 0.00 0.00 -0.01 18 1 -0.05 -0.03 0.13 -0.05 0.01 0.24 0.01 -0.01 -0.04 19 8 0.08 0.05 0.00 0.17 0.06 -0.10 0.00 0.01 0.00 20 8 0.08 0.01 -0.03 -0.12 -0.28 -0.28 0.00 -0.01 0.00 21 8 0.05 -0.21 0.07 -0.03 0.08 -0.03 -0.01 0.08 -0.03 22 8 0.01 0.06 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 23 1 -0.10 -0.01 -0.04 0.02 -0.01 0.02 0.06 0.01 0.01 22 23 24 A A A Frequencies -- 817.3668 878.6507 927.5466 Red. masses -- 3.5139 2.9091 2.1296 Frc consts -- 1.3832 1.3233 1.0795 IR Inten -- 10.2830 5.0094 5.1750 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.08 0.01 -0.13 0.07 -0.04 0.06 -0.08 2 1 0.00 -0.04 0.02 0.28 -0.23 0.17 -0.04 0.03 0.00 3 1 0.07 -0.16 0.08 0.23 -0.10 0.12 -0.15 0.17 -0.11 4 1 0.07 -0.15 0.09 -0.06 0.18 -0.14 -0.04 0.06 0.00 5 6 -0.03 0.04 0.01 -0.16 -0.07 -0.04 0.04 -0.13 -0.03 6 6 -0.16 0.05 0.29 0.02 0.00 -0.11 0.15 0.03 0.06 7 1 0.02 0.07 0.21 -0.07 0.01 -0.14 0.08 -0.08 0.07 8 6 -0.04 0.07 -0.13 0.01 -0.01 0.06 0.03 0.00 -0.07 9 1 0.11 -0.01 -0.05 -0.02 -0.01 0.02 -0.12 0.13 -0.07 10 1 0.15 -0.05 -0.12 -0.11 0.05 0.06 0.31 -0.18 -0.06 11 6 -0.02 0.02 -0.04 0.04 -0.02 0.02 -0.11 0.03 0.00 12 1 0.23 -0.16 0.07 -0.06 0.02 -0.08 -0.11 0.16 0.22 13 1 -0.34 0.19 0.37 0.18 -0.12 -0.19 -0.15 0.23 0.23 14 1 0.23 -0.21 0.02 -0.13 0.09 0.00 0.25 -0.08 -0.07 15 6 0.02 0.00 -0.14 -0.07 -0.05 -0.02 -0.02 -0.08 0.06 16 1 0.14 0.00 -0.23 0.14 0.10 0.03 -0.08 0.13 0.42 17 1 0.12 0.00 -0.20 0.20 0.03 -0.40 0.08 0.07 -0.33 18 1 0.04 0.00 0.03 -0.04 0.10 0.39 -0.03 0.16 0.11 19 8 0.07 0.09 0.00 0.10 0.24 0.01 0.02 0.06 -0.03 20 8 -0.04 -0.07 -0.05 -0.01 -0.03 0.02 -0.03 0.00 0.05 21 8 0.03 -0.12 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 22 8 0.02 0.04 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 23 1 -0.07 0.03 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 951.3890 981.8947 1011.1146 Red. masses -- 1.4640 3.0636 2.7128 Frc consts -- 0.7807 1.7402 1.6341 IR Inten -- 2.8310 28.9366 13.9860 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.05 -0.05 -0.02 0.11 -0.04 -0.03 -0.07 2 1 0.16 -0.27 0.36 0.06 0.06 -0.17 0.18 -0.16 0.18 3 1 -0.22 0.34 -0.13 0.38 -0.38 0.23 -0.06 0.24 -0.08 4 1 0.06 -0.02 0.27 -0.11 0.16 -0.31 -0.08 0.20 -0.02 5 6 -0.01 0.03 -0.08 -0.08 0.09 0.07 0.04 -0.07 -0.04 6 6 0.04 0.01 0.01 0.13 0.08 -0.04 -0.06 0.08 0.06 7 1 0.04 -0.02 0.02 -0.04 0.05 -0.01 0.06 0.16 0.07 8 6 0.01 0.00 -0.01 0.04 0.01 -0.01 -0.13 0.07 0.04 9 1 -0.02 0.03 -0.02 -0.16 0.14 -0.08 -0.18 0.14 0.08 10 1 0.09 -0.06 -0.01 0.19 -0.13 0.03 -0.22 0.18 0.01 11 6 -0.03 0.00 0.00 -0.05 -0.01 0.02 0.12 -0.08 -0.05 12 1 -0.03 0.04 0.06 -0.17 0.17 0.13 0.06 -0.04 -0.11 13 1 -0.03 0.06 0.05 0.08 0.07 0.00 0.23 -0.13 -0.18 14 1 0.07 -0.02 -0.02 0.10 0.02 -0.07 0.06 0.00 -0.08 15 6 -0.06 0.08 0.06 0.00 0.04 -0.09 0.08 -0.03 0.05 16 1 0.14 -0.10 -0.34 0.11 -0.05 -0.31 -0.24 0.00 0.34 17 1 -0.01 -0.09 0.40 0.03 -0.03 0.05 -0.15 0.05 0.03 18 1 -0.02 -0.17 0.29 0.01 -0.06 0.02 0.04 0.04 -0.39 19 8 -0.01 0.00 0.00 -0.03 -0.08 -0.01 -0.05 0.05 0.08 20 8 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.03 -0.01 -0.07 21 8 0.03 -0.01 0.00 0.19 -0.04 0.01 0.14 -0.04 0.01 22 8 -0.03 -0.01 0.00 -0.19 -0.02 0.00 -0.11 0.00 0.00 23 1 -0.01 0.00 0.01 -0.03 0.01 0.04 -0.05 0.01 0.01 28 29 30 A A A Frequencies -- 1014.3505 1029.6079 1048.7160 Red. masses -- 2.2208 2.6727 2.0741 Frc consts -- 1.3463 1.6693 1.3440 IR Inten -- 4.2288 7.6394 4.2233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.01 0.07 0.07 -0.01 -0.01 -0.02 -0.02 2 1 0.27 -0.15 0.10 -0.28 0.18 -0.12 0.07 -0.07 0.07 3 1 0.22 0.00 0.08 -0.23 -0.03 -0.08 -0.01 0.09 -0.03 4 1 -0.18 0.37 -0.26 0.16 -0.35 0.22 -0.02 0.06 0.00 5 6 -0.03 -0.03 0.01 0.00 -0.03 0.02 0.02 0.00 -0.01 6 6 0.03 -0.02 -0.01 0.01 -0.02 -0.01 -0.08 -0.04 -0.01 7 1 0.12 0.03 0.04 0.00 0.27 0.00 -0.14 0.12 -0.12 8 6 0.09 -0.05 -0.01 0.04 -0.04 -0.03 0.05 -0.14 -0.01 9 1 0.11 -0.09 -0.06 0.04 -0.02 -0.01 0.46 -0.36 0.22 10 1 0.21 -0.17 0.02 -0.05 0.07 -0.07 0.00 0.07 -0.15 11 6 -0.09 0.05 0.01 -0.02 0.02 0.05 -0.03 0.11 0.03 12 1 0.00 0.02 0.10 -0.08 0.03 -0.02 0.22 -0.24 -0.14 13 1 -0.20 0.13 0.18 0.04 -0.05 -0.07 -0.32 -0.03 0.13 14 1 0.03 -0.05 0.04 -0.15 0.09 0.05 -0.30 0.01 0.23 15 6 0.07 0.04 0.00 -0.08 -0.05 -0.04 0.01 -0.02 0.02 16 1 -0.16 -0.09 -0.01 0.19 0.07 -0.08 -0.05 0.02 0.11 17 1 -0.18 0.01 0.23 0.22 -0.02 -0.32 -0.03 0.02 -0.04 18 1 0.04 -0.07 -0.41 -0.04 0.05 0.40 0.00 0.04 -0.08 19 8 -0.05 0.05 0.12 -0.09 0.01 0.21 0.02 0.02 -0.03 20 8 0.05 -0.01 -0.13 0.08 -0.01 -0.17 -0.01 0.00 0.04 21 8 -0.09 0.01 0.00 0.03 0.02 -0.01 0.13 0.08 -0.01 22 8 0.07 0.00 0.00 -0.03 0.00 0.00 -0.10 -0.01 -0.01 23 1 0.01 -0.01 -0.01 0.03 0.00 0.01 0.08 0.03 0.04 31 32 33 A A A Frequencies -- 1101.5097 1161.5702 1195.0001 Red. masses -- 1.9458 2.0282 1.8835 Frc consts -- 1.3910 1.6123 1.5847 IR Inten -- 7.0404 28.5365 32.3926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.08 0.00 0.01 -0.04 -0.05 -0.05 2 1 -0.04 0.05 -0.07 0.12 -0.03 -0.03 0.14 -0.14 0.12 3 1 0.04 -0.10 0.04 0.15 0.00 0.06 0.01 0.24 -0.05 4 1 0.02 -0.06 -0.02 -0.14 0.24 -0.18 -0.08 0.23 0.00 5 6 0.00 0.02 -0.03 0.08 -0.02 0.03 0.10 0.09 0.12 6 6 0.03 -0.04 -0.09 0.15 -0.07 0.12 0.06 0.09 -0.02 7 1 0.13 -0.23 0.02 0.21 -0.30 0.19 -0.40 0.59 -0.26 8 6 -0.09 0.03 0.16 -0.11 -0.03 -0.08 -0.02 -0.02 0.05 9 1 0.03 -0.09 0.12 -0.09 0.08 0.16 -0.03 0.01 0.09 10 1 0.06 -0.07 0.17 -0.29 0.38 -0.29 0.06 -0.01 0.00 11 6 0.02 0.02 -0.16 0.05 0.03 0.00 0.02 0.02 -0.03 12 1 0.40 -0.23 0.04 0.10 -0.11 -0.17 0.12 -0.08 -0.03 13 1 -0.34 0.20 0.32 -0.06 -0.11 -0.06 -0.08 0.03 0.06 14 1 0.37 -0.35 -0.04 -0.17 0.04 0.08 0.00 -0.05 0.04 15 6 -0.03 -0.01 0.01 -0.05 0.03 -0.03 -0.04 -0.04 -0.04 16 1 0.04 0.03 0.01 0.13 0.01 -0.19 0.13 0.09 0.01 17 1 0.05 -0.01 -0.06 0.11 -0.06 0.03 0.13 -0.01 -0.22 18 1 -0.02 0.02 0.15 -0.02 -0.06 0.22 -0.02 0.09 0.13 19 8 -0.02 -0.01 0.04 -0.01 0.00 0.00 -0.03 -0.03 -0.02 20 8 0.02 0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.02 0.00 21 8 0.01 0.04 0.01 -0.03 0.06 -0.01 -0.06 -0.08 -0.01 22 8 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 23 1 0.03 0.00 0.01 0.09 0.01 0.02 -0.09 -0.02 -0.02 34 35 36 A A A Frequencies -- 1200.4913 1225.0797 1268.4563 Red. masses -- 2.0914 2.4779 3.0011 Frc consts -- 1.7758 2.1911 2.8450 IR Inten -- 3.1084 32.9022 25.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.04 0.03 -0.03 0.05 -0.08 0.04 0.05 2 1 0.20 -0.18 0.16 0.05 -0.03 0.03 0.08 0.13 -0.27 3 1 0.09 0.18 -0.01 0.10 -0.15 0.07 0.15 -0.07 0.10 4 1 -0.07 0.19 0.04 0.05 -0.11 0.04 -0.12 0.14 -0.32 5 6 0.10 0.17 0.05 -0.03 0.14 -0.17 0.25 -0.18 -0.08 6 6 -0.13 -0.08 -0.02 0.04 0.18 -0.03 -0.16 0.13 -0.06 7 1 0.25 -0.51 0.17 0.31 -0.31 0.21 0.17 -0.06 -0.01 8 6 0.06 0.05 -0.02 -0.04 -0.09 -0.03 0.01 0.00 0.02 9 1 0.06 -0.04 -0.18 -0.07 0.05 0.16 0.18 -0.13 0.03 10 1 -0.03 -0.07 0.11 0.31 -0.07 -0.20 0.21 -0.21 0.08 11 6 -0.04 -0.04 0.02 0.04 0.07 0.05 0.00 -0.01 0.03 12 1 -0.17 0.14 0.11 0.12 -0.14 -0.21 -0.03 0.00 -0.01 13 1 0.12 0.02 -0.04 -0.06 -0.15 -0.08 0.08 -0.04 -0.06 14 1 0.09 0.03 -0.09 -0.24 0.07 0.17 0.01 0.03 -0.01 15 6 -0.04 -0.08 -0.01 0.00 -0.07 0.05 -0.10 0.07 0.01 16 1 0.11 0.13 0.16 -0.08 0.09 0.33 0.18 0.03 -0.23 17 1 0.12 0.01 -0.31 -0.07 0.03 -0.09 0.20 -0.12 0.20 18 1 -0.04 0.18 0.11 -0.01 0.16 0.06 -0.05 -0.17 0.34 19 8 -0.02 -0.03 0.01 -0.03 -0.06 0.03 -0.02 0.02 0.01 20 8 0.01 0.01 -0.02 0.00 0.02 -0.01 -0.01 0.01 0.02 21 8 0.03 0.04 0.01 -0.04 -0.08 0.01 0.02 -0.06 0.00 22 8 -0.01 0.01 0.00 0.02 0.00 0.01 0.01 0.01 0.01 23 1 0.05 0.01 0.01 -0.15 -0.03 -0.03 -0.18 -0.02 -0.04 37 38 39 A A A Frequencies -- 1294.0235 1334.7924 1376.7451 Red. masses -- 1.9307 1.5474 1.4408 Frc consts -- 1.9048 1.6243 1.6090 IR Inten -- 3.3674 23.6304 0.4033 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.07 -0.02 0.00 0.02 0.01 -0.01 0.01 2 1 -0.16 0.00 0.09 0.10 -0.01 -0.04 -0.02 0.01 -0.01 3 1 -0.18 0.17 -0.12 0.08 -0.04 0.05 -0.02 0.01 0.00 4 1 0.02 0.08 0.13 -0.02 -0.04 -0.05 0.00 0.02 -0.01 5 6 -0.05 -0.07 0.22 0.03 0.02 -0.07 -0.02 0.02 -0.01 6 6 -0.02 0.05 -0.08 -0.03 -0.16 0.03 0.08 0.01 0.01 7 1 0.21 -0.41 0.16 -0.19 0.25 -0.17 -0.02 0.03 -0.01 8 6 -0.06 -0.01 0.00 -0.07 0.05 -0.02 -0.13 0.10 -0.03 9 1 -0.14 0.08 0.06 -0.31 0.22 -0.07 0.70 -0.54 0.03 10 1 0.48 -0.28 -0.05 0.59 -0.42 0.03 0.22 -0.15 0.00 11 6 0.04 0.05 0.03 0.05 0.03 0.03 0.00 -0.05 0.04 12 1 0.10 -0.12 -0.17 0.03 -0.06 -0.16 -0.13 0.03 -0.05 13 1 -0.01 -0.13 -0.10 0.00 -0.10 -0.06 0.15 -0.03 -0.05 14 1 -0.10 0.03 0.10 -0.14 0.09 0.07 0.05 0.12 -0.12 15 6 0.01 0.03 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.02 16 1 0.04 -0.07 -0.21 -0.01 0.04 0.08 0.04 -0.03 -0.05 17 1 0.07 0.01 -0.08 0.00 -0.03 0.06 -0.03 0.05 -0.07 18 1 0.01 -0.09 -0.17 0.00 0.00 0.07 -0.01 0.06 -0.08 19 8 0.02 0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 20 8 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.01 0.01 0.04 0.00 -0.02 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.06 -0.01 -0.01 0.18 0.03 0.03 0.07 0.01 0.01 40 41 42 A A A Frequencies -- 1410.4972 1415.6005 1421.4511 Red. masses -- 1.3062 1.2248 1.1953 Frc consts -- 1.5311 1.4461 1.4230 IR Inten -- 17.3134 19.3234 60.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.06 0.02 -0.03 0.02 0.01 -0.02 0.01 2 1 -0.24 0.14 -0.33 -0.07 0.05 -0.12 -0.05 0.02 -0.06 3 1 -0.22 0.31 -0.03 -0.07 0.11 -0.01 -0.05 0.05 -0.01 4 1 -0.05 0.30 -0.22 -0.02 0.10 -0.07 -0.01 0.06 -0.05 5 6 0.00 0.02 -0.05 0.00 0.01 -0.02 -0.01 0.01 -0.01 6 6 -0.01 -0.01 0.01 0.00 0.01 0.01 0.02 -0.05 0.01 7 1 0.01 0.01 0.00 -0.01 0.03 0.00 -0.04 0.03 -0.02 8 6 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 9 1 -0.09 0.06 -0.02 -0.05 0.04 -0.02 0.00 0.02 0.03 10 1 0.00 0.02 -0.01 -0.04 0.04 -0.02 -0.01 -0.04 0.02 11 6 0.04 -0.01 -0.02 -0.10 0.05 0.05 -0.03 0.02 0.02 12 1 -0.09 0.15 0.06 0.27 -0.39 -0.15 0.09 -0.15 -0.07 13 1 -0.13 0.03 0.15 0.30 -0.09 -0.38 0.12 -0.04 -0.14 14 1 -0.20 0.03 0.05 0.48 -0.12 -0.09 0.18 -0.03 -0.05 15 6 -0.02 0.00 0.10 -0.01 0.00 0.03 0.00 0.00 0.01 16 1 0.13 -0.15 -0.25 0.02 -0.04 -0.06 -0.01 -0.02 -0.01 17 1 0.16 0.13 -0.33 0.04 0.04 -0.09 -0.02 0.02 -0.02 18 1 -0.05 -0.05 -0.33 -0.01 -0.01 -0.08 0.00 0.01 -0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.05 -0.04 22 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.05 23 1 0.01 0.00 0.00 0.37 0.05 0.05 -0.91 -0.11 -0.13 43 44 45 A A A Frequencies -- 1424.8332 1469.6678 1482.1500 Red. masses -- 1.2377 1.0789 1.0497 Frc consts -- 1.4804 1.3730 1.3586 IR Inten -- 13.4416 4.9994 2.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.04 0.00 0.00 0.00 0.03 0.00 -0.02 2 1 0.30 -0.13 0.26 0.01 0.01 -0.04 -0.38 -0.03 0.29 3 1 0.19 -0.28 0.04 0.05 0.05 0.01 -0.02 -0.32 -0.01 4 1 0.04 -0.34 0.14 0.00 -0.01 0.05 -0.03 0.33 0.05 5 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 7 1 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.01 0.02 -0.02 8 6 0.00 -0.01 0.00 0.01 0.01 -0.08 0.00 0.00 -0.01 9 1 -0.04 0.03 -0.01 0.13 0.27 0.62 0.03 0.03 0.09 10 1 -0.01 0.02 -0.01 -0.31 -0.42 0.40 -0.05 -0.06 0.06 11 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.03 -0.01 -0.03 0.00 -0.08 0.00 -0.01 -0.02 13 1 0.01 -0.01 -0.03 -0.05 -0.01 0.03 0.01 0.01 0.01 14 1 0.03 -0.02 0.00 0.02 0.04 -0.04 0.01 0.02 -0.02 15 6 -0.03 0.01 0.10 0.01 0.01 0.00 -0.04 0.01 -0.01 16 1 0.14 -0.16 -0.30 -0.13 -0.10 -0.04 0.11 0.26 0.25 17 1 0.26 0.13 -0.38 -0.05 0.07 -0.10 0.45 -0.22 0.15 18 1 -0.06 -0.14 -0.40 0.02 -0.07 0.09 -0.03 -0.25 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 -0.01 -0.01 0.06 0.00 0.01 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1492.9345 1502.3727 1504.9929 Red. masses -- 1.0468 1.0618 1.0398 Frc consts -- 1.3747 1.4120 1.3877 IR Inten -- 0.9143 3.1373 6.0691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.02 -0.01 0.02 0.01 0.01 0.00 2 1 -0.24 0.06 -0.09 0.34 0.04 -0.32 -0.08 -0.02 0.11 3 1 0.43 0.08 0.09 0.00 0.36 0.00 -0.05 -0.12 -0.01 4 1 -0.01 0.21 0.45 0.04 -0.32 -0.04 -0.01 0.07 -0.04 5 6 0.01 0.00 -0.02 -0.04 0.02 0.02 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 0.04 0.02 -0.02 0.00 8 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 -0.01 -0.07 -0.13 0.02 -0.02 0.01 -0.07 0.05 0.02 10 1 0.07 0.07 -0.08 -0.01 0.01 -0.01 0.02 -0.01 -0.02 11 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.00 12 1 0.02 -0.01 0.02 0.07 -0.09 -0.01 0.27 -0.29 0.02 13 1 0.03 0.04 0.01 0.09 0.16 0.09 0.32 0.51 0.25 14 1 -0.03 0.02 -0.01 -0.06 0.16 -0.10 -0.23 0.45 -0.26 15 6 0.02 0.03 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 16 1 -0.41 -0.20 0.01 -0.10 0.16 0.26 0.03 -0.06 -0.09 17 1 0.04 0.11 -0.21 0.39 -0.17 0.08 -0.14 0.06 -0.03 18 1 0.05 -0.35 0.21 0.01 -0.37 -0.11 0.00 0.13 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1514.7810 1517.9329 1790.0860 Red. masses -- 1.0500 1.0523 1.0447 Frc consts -- 1.4196 1.4285 1.9724 IR Inten -- 6.3514 11.6549 12.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.00 0.01 -0.03 -0.08 0.09 -0.24 -0.01 0.00 0.00 3 1 0.04 0.03 0.01 0.44 0.21 0.09 0.01 -0.02 0.00 4 1 0.00 0.00 0.04 0.02 0.02 0.44 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.02 -0.01 -0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 7 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.61 -0.02 0.79 8 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.00 0.08 -0.02 0.04 0.05 0.00 0.00 0.00 10 1 0.01 -0.09 0.03 -0.03 -0.02 0.03 0.00 -0.01 0.00 11 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.31 0.05 0.61 -0.01 -0.02 -0.07 0.00 0.00 0.00 13 1 0.35 0.07 -0.25 -0.02 0.02 0.04 0.00 0.00 0.00 14 1 -0.33 -0.29 0.34 0.03 0.05 -0.05 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 16 1 0.04 0.03 0.01 0.42 0.19 -0.05 0.00 0.00 0.00 17 1 0.01 -0.02 0.03 -0.05 -0.10 0.21 -0.01 0.00 0.01 18 1 -0.01 0.02 -0.03 -0.06 0.36 -0.25 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.3020 3060.3723 3065.1446 Red. masses -- 1.0641 1.0371 1.0360 Frc consts -- 5.8566 5.7227 5.7347 IR Inten -- 8.2443 29.8862 11.2538 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 -0.01 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.22 0.08 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 -0.18 4 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.27 -0.05 0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 -0.23 -0.29 0.14 -0.04 -0.06 0.03 0.02 0.02 -0.01 10 1 0.31 0.50 0.67 0.04 0.06 0.09 -0.03 -0.05 -0.07 11 6 0.00 0.00 0.01 0.03 -0.04 -0.02 0.00 0.00 0.00 12 1 0.04 0.04 -0.02 -0.28 -0.30 0.16 0.01 0.01 -0.01 13 1 0.01 -0.01 0.01 -0.29 0.36 -0.39 0.01 -0.02 0.02 14 1 -0.06 -0.09 -0.12 0.23 0.36 0.49 0.00 -0.01 -0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.04 16 1 -0.03 0.05 -0.03 -0.01 0.02 -0.01 -0.19 0.34 -0.22 17 1 -0.02 -0.06 -0.03 -0.01 -0.02 -0.01 -0.17 -0.48 -0.21 18 1 0.06 0.00 0.00 0.02 0.00 0.00 0.56 0.04 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.6400 3120.8516 3129.6108 Red. masses -- 1.0361 1.0970 1.1026 Frc consts -- 5.7521 6.2950 6.3627 IR Inten -- 16.2647 2.1017 21.2404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.11 -0.47 -0.18 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.12 0.02 0.43 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.59 0.11 -0.06 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 1 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 -0.05 -0.07 0.01 0.01 0.02 0.01 9 1 0.01 0.01 0.00 0.50 0.61 -0.33 -0.11 -0.14 0.07 10 1 -0.02 -0.03 -0.04 0.11 0.18 0.26 -0.06 -0.10 -0.14 11 6 0.00 0.00 0.00 0.03 0.02 0.01 0.04 -0.01 0.08 12 1 0.00 0.00 0.00 -0.16 -0.17 0.10 0.05 0.05 -0.01 13 1 0.00 0.00 0.00 -0.06 0.08 -0.08 -0.35 0.44 -0.46 14 1 0.00 0.01 0.01 -0.09 -0.14 -0.19 -0.21 -0.36 -0.46 15 6 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.16 -0.11 0.02 -0.03 0.02 -0.01 0.01 -0.01 17 1 -0.07 -0.21 -0.09 -0.01 -0.04 -0.02 0.01 0.01 0.01 18 1 0.25 0.02 -0.02 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.6656 3146.6847 3155.4762 Red. masses -- 1.1025 1.1021 1.1023 Frc consts -- 6.4030 6.4295 6.4667 IR Inten -- 3.0157 17.4079 8.5073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 2 1 -0.05 -0.25 -0.10 0.11 0.56 0.22 0.00 0.00 0.00 3 1 -0.01 0.01 0.07 0.03 -0.02 -0.18 0.01 0.00 -0.05 4 1 -0.28 -0.05 0.03 0.64 0.11 -0.06 0.03 0.01 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 1 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 -0.04 -0.05 0.03 10 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.28 -0.30 0.16 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.08 0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.13 15 6 -0.07 -0.04 -0.02 -0.03 -0.01 -0.01 0.03 -0.07 0.02 16 1 0.02 -0.08 0.04 0.03 -0.07 0.04 -0.31 0.55 -0.38 17 1 0.17 0.53 0.24 0.07 0.22 0.10 0.12 0.32 0.15 18 1 0.67 0.03 -0.06 0.31 0.02 -0.03 -0.22 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3157.3740 3162.9694 3824.8108 Red. masses -- 1.1013 1.1026 1.0683 Frc consts -- 6.4683 6.4990 9.2084 IR Inten -- 23.6899 8.7032 63.3589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.08 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.10 0.43 0.15 0.00 0.00 0.00 3 1 0.01 0.00 -0.03 -0.22 0.03 0.82 0.00 0.00 0.00 4 1 0.03 0.00 0.00 -0.21 -0.04 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.18 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.47 0.49 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.14 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.18 0.32 -0.22 -0.02 0.03 -0.02 0.00 0.00 0.00 17 1 0.07 0.18 0.09 0.01 0.03 0.02 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.28 0.95 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1084.592531694.942411999.06360 X 0.99402 -0.10828 -0.01439 Y 0.10726 0.99249 -0.05873 Z 0.02064 0.05684 0.99817 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07986 0.05110 0.04333 Rotational constants (GHZ): 1.66398 1.06478 0.90279 1 imaginary frequencies ignored. Zero-point vibrational energy 493170.2 (Joules/Mol) 117.87050 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.23 119.42 181.20 225.07 248.88 (Kelvin) 269.13 313.91 327.66 337.09 382.39 436.57 474.17 494.15 538.98 584.98 704.06 815.67 883.61 936.69 1120.91 1176.01 1264.18 1334.53 1368.83 1412.73 1454.77 1459.42 1481.37 1508.87 1584.82 1671.24 1719.34 1727.24 1762.61 1825.02 1861.81 1920.47 1980.83 2029.39 2036.73 2045.15 2050.01 2114.52 2132.48 2148.00 2161.58 2165.35 2179.43 2183.96 2575.53 4397.33 4403.19 4410.05 4416.52 4490.20 4502.81 4517.27 4527.37 4540.02 4542.75 4550.80 5503.04 Zero-point correction= 0.187839 (Hartree/Particle) Thermal correction to Energy= 0.199953 Thermal correction to Enthalpy= 0.200897 Thermal correction to Gibbs Free Energy= 0.149965 Sum of electronic and zero-point Energies= -536.941004 Sum of electronic and thermal Energies= -536.928890 Sum of electronic and thermal Enthalpies= -536.927946 Sum of electronic and thermal Free Energies= -536.978878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.472 43.902 107.195 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.687 Vibrational 123.695 37.940 35.223 Vibration 1 0.598 1.970 4.223 Vibration 2 0.600 1.961 3.819 Vibration 3 0.611 1.927 3.007 Vibration 4 0.620 1.895 2.593 Vibration 5 0.626 1.876 2.403 Vibration 6 0.632 1.858 2.257 Vibration 7 0.646 1.813 1.974 Vibration 8 0.651 1.799 1.897 Vibration 9 0.654 1.788 1.846 Vibration 10 0.672 1.736 1.624 Vibration 11 0.695 1.667 1.398 Vibration 12 0.712 1.616 1.262 Vibration 13 0.722 1.589 1.196 Vibration 14 0.746 1.524 1.061 Vibration 15 0.771 1.456 0.939 Vibration 16 0.845 1.274 0.685 Vibration 17 0.923 1.103 0.510 Vibration 18 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.104968D-68 -68.978944 -158.829889 Total V=0 0.263410D+18 17.420632 40.112489 Vib (Bot) 0.106897D-82 -82.971035 -191.047869 Vib (Bot) 1 0.305302D+01 0.484730 1.116133 Vib (Bot) 2 0.248004D+01 0.394459 0.908275 Vib (Bot) 3 0.162040D+01 0.209621 0.482670 Vib (Bot) 4 0.129379D+01 0.111862 0.257572 Vib (Bot) 5 0.116389D+01 0.065913 0.151771 Vib (Bot) 6 0.107109D+01 0.029828 0.068681 Vib (Bot) 7 0.907299D+00 -0.042250 -0.097283 Vib (Bot) 8 0.865701D+00 -0.062632 -0.144216 Vib (Bot) 9 0.839071D+00 -0.076201 -0.175460 Vib (Bot) 10 0.728720D+00 -0.137439 -0.316466 Vib (Bot) 11 0.625545D+00 -0.203742 -0.469133 Vib (Bot) 12 0.567097D+00 -0.246343 -0.567226 Vib (Bot) 13 0.539466D+00 -0.268036 -0.617176 Vib (Bot) 14 0.484455D+00 -0.314746 -0.724730 Vib (Bot) 15 0.436252D+00 -0.360263 -0.829536 Vib (Bot) 16 0.339024D+00 -0.469770 -1.081685 Vib (Bot) 17 0.272303D+00 -0.564947 -1.300839 Vib (Bot) 18 0.239594D+00 -0.620524 -1.428809 Vib (V=0) 0.268251D+04 3.428542 7.894509 Vib (V=0) 1 0.359370D+01 0.555541 1.279181 Vib (V=0) 2 0.302994D+01 0.481434 1.108543 Vib (V=0) 3 0.219578D+01 0.341589 0.786539 Vib (V=0) 4 0.188704D+01 0.275781 0.635010 Vib (V=0) 5 0.176675D+01 0.247175 0.569140 Vib (V=0) 6 0.168205D+01 0.225839 0.520013 Vib (V=0) 7 0.153595D+01 0.186377 0.429149 Vib (V=0) 8 0.149972D+01 0.176010 0.405278 Vib (V=0) 9 0.147675D+01 0.169307 0.389844 Vib (V=0) 10 0.138376D+01 0.141061 0.324805 Vib (V=0) 11 0.130082D+01 0.114216 0.262992 Vib (V=0) 12 0.125604D+01 0.099004 0.227965 Vib (V=0) 13 0.123554D+01 0.091858 0.211510 Vib (V=0) 14 0.119620D+01 0.077804 0.179151 Vib (V=0) 15 0.116356D+01 0.065790 0.151487 Vib (V=0) 16 0.110410D+01 0.043008 0.099031 Vib (V=0) 17 0.106934D+01 0.029116 0.067043 Vib (V=0) 18 0.105444D+01 0.023022 0.053011 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.686231D+06 5.836470 13.438970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000041 0.000000549 0.000001346 2 1 -0.000000124 0.000000039 0.000001694 3 1 -0.000000855 0.000000561 0.000001172 4 1 -0.000000305 0.000000273 0.000001754 5 6 -0.000001062 -0.000001146 -0.000000139 6 6 0.000000045 0.000004139 -0.000002537 7 1 -0.000000849 -0.000000531 -0.000000505 8 6 0.000000473 -0.000000300 -0.000000087 9 1 0.000001169 -0.000000646 -0.000001450 10 1 0.000000485 -0.000000656 -0.000000134 11 6 -0.000000113 -0.000000796 -0.000001110 12 1 0.000001152 -0.000000367 -0.000001405 13 1 0.000000495 0.000000127 -0.000002283 14 1 -0.000000078 0.000000779 -0.000001428 15 6 0.000000437 -0.000001143 0.000000586 16 1 0.000000683 -0.000001006 0.000000199 17 1 0.000000223 -0.000001078 0.000000880 18 1 0.000000545 -0.000001485 0.000000799 19 8 0.000000441 0.000001236 -0.000000334 20 8 -0.000000655 0.000002258 0.000000329 21 8 -0.000020884 -0.000007250 0.000003125 22 8 0.000018847 0.000006608 -0.000001671 23 1 -0.000000028 -0.000000165 0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020884 RMS 0.000003757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020129 RMS 0.000002080 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09021 0.00141 0.00153 0.00237 0.00267 Eigenvalues --- 0.00314 0.00564 0.00620 0.01777 0.02954 Eigenvalues --- 0.03572 0.03724 0.03829 0.03921 0.04334 Eigenvalues --- 0.04429 0.04514 0.04571 0.04675 0.04696 Eigenvalues --- 0.06087 0.06670 0.07308 0.07847 0.09972 Eigenvalues --- 0.10808 0.12189 0.12257 0.12542 0.12571 Eigenvalues --- 0.13338 0.14185 0.14778 0.15015 0.15278 Eigenvalues --- 0.16063 0.16215 0.18912 0.19325 0.20159 Eigenvalues --- 0.22696 0.23977 0.26324 0.27824 0.28098 Eigenvalues --- 0.29102 0.30554 0.31587 0.33398 0.33667 Eigenvalues --- 0.34030 0.34237 0.34317 0.34385 0.34480 Eigenvalues --- 0.34644 0.34767 0.35095 0.35129 0.35230 Eigenvalues --- 0.36058 0.48116 0.52466 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 0.76210 -0.54751 -0.16654 0.10101 -0.08881 D34 D36 D35 A39 D43 1 0.07818 0.07644 0.07581 -0.07161 -0.05899 Angle between quadratic step and forces= 80.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011622 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R2 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R3 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R4 2.87940 0.00000 0.00000 0.00000 0.00000 2.87940 R5 2.94919 0.00000 0.00000 0.00001 0.00001 2.94920 R6 2.86777 0.00000 0.00000 0.00000 0.00000 2.86777 R7 2.69708 0.00000 0.00000 0.00000 0.00000 2.69708 R8 2.46820 0.00000 0.00000 0.00000 0.00000 2.46821 R9 2.85991 0.00000 0.00000 0.00001 0.00001 2.85992 R10 2.59985 0.00000 0.00000 -0.00001 -0.00001 2.59984 R11 2.43306 0.00000 0.00000 -0.00001 -0.00001 2.43306 R12 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R13 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R14 2.88549 0.00000 0.00000 0.00000 0.00000 2.88549 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R19 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R20 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R21 2.64033 0.00000 0.00000 -0.00001 -0.00001 2.64032 R22 2.68478 0.00002 0.00000 0.00006 0.00006 2.68484 R23 1.82032 0.00000 0.00000 0.00000 0.00000 1.82032 A1 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A2 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A3 1.93418 0.00000 0.00000 0.00000 0.00000 1.93419 A4 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A5 1.94159 0.00000 0.00000 -0.00001 -0.00001 1.94159 A6 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A7 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A8 1.94152 0.00000 0.00000 0.00000 0.00000 1.94151 A9 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A10 1.99825 0.00000 0.00000 0.00001 0.00001 1.99826 A11 1.74205 0.00000 0.00000 0.00000 0.00000 1.74205 A12 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A13 1.53198 0.00000 0.00000 0.00000 0.00000 1.53197 A14 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 A15 1.88720 0.00000 0.00000 -0.00001 -0.00001 1.88719 A16 1.84937 0.00000 0.00000 0.00001 0.00001 1.84938 A17 2.01244 0.00000 0.00000 0.00001 0.00001 2.01245 A18 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 A19 2.30786 0.00000 0.00000 0.00000 0.00000 2.30787 A20 1.85764 0.00000 0.00000 0.00000 0.00000 1.85764 A21 1.89489 0.00000 0.00000 -0.00001 -0.00001 1.89489 A22 2.01086 0.00000 0.00000 0.00003 0.00003 2.01089 A23 1.87741 0.00000 0.00000 0.00000 0.00000 1.87741 A24 1.88507 0.00000 0.00000 -0.00002 -0.00002 1.88505 A25 1.93224 0.00000 0.00000 0.00000 0.00000 1.93225 A26 1.95253 0.00000 0.00000 0.00002 0.00002 1.95255 A27 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A28 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A29 1.88852 0.00000 0.00000 -0.00001 -0.00001 1.88851 A30 1.89721 0.00000 0.00000 0.00000 0.00000 1.89721 A31 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A32 1.95196 0.00000 0.00000 0.00001 0.00001 1.95197 A33 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A34 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91513 A35 1.90086 0.00000 0.00000 0.00000 0.00000 1.90086 A36 1.89244 0.00000 0.00000 0.00000 0.00000 1.89244 A37 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A38 1.83165 0.00000 0.00000 0.00000 0.00000 1.83165 A39 1.62637 0.00000 0.00000 0.00000 0.00000 1.62637 A40 1.95523 0.00001 0.00000 0.00001 0.00001 1.95524 A41 1.75880 0.00000 0.00000 0.00001 0.00001 1.75881 D1 -1.22266 0.00000 0.00000 0.00009 0.00009 -1.22257 D2 1.03844 0.00000 0.00000 0.00009 0.00009 1.03853 D3 3.12769 0.00000 0.00000 0.00009 0.00009 3.12778 D4 0.89491 0.00000 0.00000 0.00008 0.00008 0.89499 D5 -3.12718 0.00000 0.00000 0.00009 0.00009 -3.12709 D6 -1.03793 0.00000 0.00000 0.00008 0.00008 -1.03784 D7 2.97810 0.00000 0.00000 0.00008 0.00008 2.97818 D8 -1.04399 0.00000 0.00000 0.00009 0.00009 -1.04390 D9 1.04526 0.00000 0.00000 0.00008 0.00008 1.04535 D10 -1.41617 0.00000 0.00000 -0.00001 -0.00001 -1.41619 D11 3.00108 0.00000 0.00000 -0.00002 -0.00002 3.00106 D12 0.60730 0.00000 0.00000 -0.00001 -0.00001 0.60730 D13 2.63579 0.00000 0.00000 -0.00001 -0.00001 2.63578 D14 0.76986 0.00000 0.00000 -0.00002 -0.00002 0.76984 D15 -1.62392 0.00000 0.00000 -0.00001 -0.00001 -1.62393 D16 0.63970 0.00000 0.00000 -0.00002 -0.00002 0.63969 D17 -1.22623 0.00000 0.00000 -0.00002 -0.00002 -1.22625 D18 2.66318 0.00000 0.00000 -0.00001 -0.00001 2.66317 D19 3.03629 0.00000 0.00000 0.00013 0.00013 3.03642 D20 -1.13757 0.00000 0.00000 0.00014 0.00014 -1.13743 D21 0.93549 0.00000 0.00000 0.00013 0.00013 0.93563 D22 -1.00893 0.00000 0.00000 0.00013 0.00013 -1.00880 D23 1.10039 0.00000 0.00000 0.00014 0.00014 1.10053 D24 -3.10973 0.00000 0.00000 0.00014 0.00014 -3.10960 D25 0.90790 0.00000 0.00000 0.00014 0.00014 0.90804 D26 3.01722 0.00000 0.00000 0.00015 0.00015 3.01737 D27 -1.19290 0.00000 0.00000 0.00014 0.00014 -1.19276 D28 1.22870 0.00000 0.00000 0.00000 0.00000 1.22870 D29 -0.83716 0.00000 0.00000 0.00000 0.00000 -0.83716 D30 -2.92600 0.00000 0.00000 -0.00001 -0.00001 -2.92601 D31 -0.36360 0.00000 0.00000 0.00003 0.00003 -0.36357 D32 1.70365 0.00000 0.00000 0.00003 0.00003 1.70368 D33 -2.26655 0.00000 0.00000 0.00005 0.00005 -2.26650 D34 0.36384 0.00000 0.00000 -0.00001 -0.00001 0.36382 D35 -1.65264 0.00000 0.00000 -0.00001 -0.00001 -1.65264 D36 2.45262 0.00000 0.00000 -0.00002 -0.00002 2.45259 D37 -1.31305 0.00000 0.00000 -0.00002 -0.00002 -1.31307 D38 2.95366 0.00000 0.00000 -0.00001 -0.00001 2.95365 D39 0.77573 0.00000 0.00000 -0.00002 -0.00002 0.77570 D40 2.68393 0.00000 0.00000 -0.00004 -0.00004 2.68389 D41 0.66745 0.00000 0.00000 -0.00003 -0.00003 0.66742 D42 -1.51048 0.00000 0.00000 -0.00005 -0.00005 -1.51053 D43 2.94760 0.00000 0.00000 0.00020 0.00020 2.94780 D44 -1.65494 0.00000 0.00000 0.00020 0.00020 -1.65475 D45 0.55476 0.00000 0.00000 0.00022 0.00022 0.55498 D46 -0.11435 0.00000 0.00000 -0.00004 -0.00004 -0.11438 D47 1.11753 0.00000 0.00000 0.00009 0.00009 1.11762 D48 -3.06741 0.00000 0.00000 0.00009 0.00009 -3.06732 D49 -0.99552 0.00000 0.00000 0.00008 0.00008 -0.99544 D50 -3.09206 0.00000 0.00000 0.00009 0.00009 -3.09197 D51 -0.99381 0.00000 0.00000 0.00009 0.00009 -0.99373 D52 1.07808 0.00000 0.00000 0.00008 0.00008 1.07815 D53 -1.04081 0.00000 0.00000 0.00008 0.00008 -1.04072 D54 1.05744 0.00000 0.00000 0.00008 0.00008 1.05752 D55 3.12933 0.00000 0.00000 0.00007 0.00007 3.12940 D56 0.59069 0.00000 0.00000 0.00002 0.00002 0.59071 D57 1.99589 0.00000 0.00000 -0.00056 -0.00056 1.99532 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.725663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5606 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4272 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3061 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5134 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3758 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2875 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0887 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0926 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5269 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0896 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3972 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4207 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7729 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8206 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6017 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2451 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.4261 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.0024 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2408 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.2322 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.4913 -DE/DX = 0.0 ! ! A11 A(6,5,19) 99.8121 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.4169 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.7757 -DE/DX = 0.0 ! ! A14 A(5,6,8) 117.9224 -DE/DX = 0.0 ! ! A15 A(5,6,21) 108.1289 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.9614 -DE/DX = 0.0 ! ! A17 A(7,6,21) 115.3044 -DE/DX = 0.0 ! ! A18 A(8,6,21) 118.0315 -DE/DX = 0.0 ! ! A19 A(6,7,20) 132.2309 -DE/DX = 0.0 ! ! A20 A(6,8,9) 106.4351 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.5695 -DE/DX = 0.0 ! ! A22 A(6,8,11) 115.2138 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.5677 -DE/DX = 0.0 ! ! A24 A(9,8,11) 108.0065 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.7094 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.8719 -DE/DX = 0.0 ! ! A27 A(8,11,13) 109.9 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.2205 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2044 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.7019 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.8313 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.8392 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.5536 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.7296 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.9112 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.4289 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3025 -DE/DX = 0.0 ! ! A38 A(5,19,20) 104.9457 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.1841 -DE/DX = 0.0 ! ! A40 A(6,21,22) 112.0266 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.7719 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.0532 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.4982 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.2036 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 51.2743 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.1743 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -59.4689 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.6325 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.8162 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.8893 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -81.1406 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 171.9493 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 34.7959 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 151.0196 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 44.1095 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -93.0438 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 36.6523 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -70.2578 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 152.5888 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.9668 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.178 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.5997 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -57.8076 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 63.0476 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.1746 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 52.0188 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.874 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.3482 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 70.3994 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -47.9657 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -167.6473 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -20.8329 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 97.6118 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -129.8637 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 20.8464 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -94.6891 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 140.5246 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -75.2323 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) 169.2322 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 44.4459 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) 153.7776 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 38.2421 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -86.5442 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) 168.8851 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -94.8213 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 31.7855 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -6.5515 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 64.0298 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -175.7495 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.0389 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -177.162 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -56.9413 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 61.7692 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -59.6338 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 60.5869 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 179.2975 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 33.8443 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 114.3559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE233\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-1.9507000259,1.1722689823,-0.5362733642\H,-1.7505 948003,2.155753195,-0.1151724911\H,-1.6670690815,1.173919165,-1.585613 9867\H,-3.0189609312,0.9713186289,-0.4653894259\C,-1.2049268245,0.0906 897061,0.2355467729\C,0.3359310518,0.1596711945,-0.0023670919\H,0.1405 97918,-0.4844654486,-1.1216862139\C,1.2236910436,-0.7302315114,0.84044 40616\H,0.5899533571,-1.5331586545,1.2133144925\H,1.5720390965,-0.1573 960886,1.7031304045\C,2.4006546328,-1.3624772479,0.1011562349\H,3.1031 645327,-0.6142476185,-0.2566285468\H,2.9349072552,-2.0407589216,0.7657 677564\H,2.043384726,-1.9419297904,-0.7502809992\C,-1.6158735072,0.075 2076104,1.6963212566\H,-1.1697946871,-0.7587108303,2.233262684\H,-1.30 83894377,1.0061214258,2.1714958339\H,-2.6995115275,-0.0061911301,1.772 6543879\O,-1.4756757648,-1.2050137897,-0.2981631998\O,-0.8256590541,-1 .2284110938,-1.5347307596\O,0.689207445,1.4822876574,-0.1389637185\O,2 .0979458519,1.6635910968,-0.1066136804\H,2.2601497312,1.9741424634,-1. 0039084072\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1288428\S2=0.75 9674\S2-1=0.\S2A=0.750044\RMSD=2.977e-09\RMSF=3.757e-06\ZeroPoint=0.18 78386\Thermal=0.1999528\Dipole=0.6173031,0.8219235,0.4025583\DipoleDer iv=-0.0140829,0.1286877,-0.0277114,0.0656095,-0.0207433,0.0456681,-0.0 065351,0.0793583,-0.0541785,0.0671337,-0.0500652,-0.0290076,0.0160357, -0.0590353,-0.0458704,-0.0202662,-0.0723055,0.0439573,0.0536071,-0.004 4336,0.0502996,-0.0065469,0.0626233,-0.0066041,0.0207362,0.0416654,-0. 0744664,-0.1199184,0.0134327,0.0094176,-0.0535764,0.0450946,0.011556,0 .0217885,0.0228007,0.0711907,0.4254188,-0.1065034,-0.117153,-0.328879, 0.3084538,-0.0260424,-0.1033436,-0.0258375,0.3352543,0.1690159,0.15118 68,0.168728,0.8888163,1.0990618,0.2334446,0.7640024,0.3374753,0.461709 2,-0.3378695,-0.3265784,-0.1808094,-0.5108594,-0.2226158,-0.1993536,-0 .4187465,-0.271672,-0.1247619,0.0164089,0.1029548,-0.0107095,-0.144562 4,-0.0096434,-0.0204175,-0.1390756,0.0172032,-0.004228,-0.0046329,-0.0 677161,0.0515172,-0.0401163,0.0099852,0.0532778,0.0076737,0.0089939,0. 0274978,0.0074567,0.0170883,-0.0451596,0.0652886,0.0080259,-0.0675899, -0.0705889,-0.0779011,-0.0686774,0.0847745,0.0082622,0.0340829,0.00699 52,0.0623887,-0.0328558,-0.0241773,-0.0038103,0.0457569,-0.0270256,-0. 0402611,0.0527823,-0.1157966,-0.0035049,0.0456842,0.0686001,0.0222596, 0.0349216,-0.0264228,0.0823635,-0.0397108,0.1117469,-0.0198454,0.07027 65,-0.0732967,0.0899184,-0.0128949,0.0271332,-0.0426188,-0.0599929,-0. 0081475,0.0223934,-0.0599969,0.0032407,-0.0817545,-0.0432904,0.0479571 ,0.0660644,0.0921889,0.0512837,0.050967,0.0299152,0.0376887,-0.0054425 ,-0.0773065,0.0516792,0.0623052,-0.0530462,0.0539416,-0.0348016,0.0855 716,-0.039544,0.0479993,0.00109,0.05601,-0.0625313,-0.0330078,-0.02857 78,-0.0444382,-0.0680728,0.0176118,-0.0212455,0.041415,-0.1165291,0.00 30962,0.0501906,-0.0138299,0.0783791,0.0064864,-0.019792,-0.0199704,0. 0374314,-0.6320523,-0.1885392,-0.0573537,0.2117743,-0.3473611,0.034501 4,0.5259163,0.2161141,-0.1117808,0.5083571,0.4038802,0.1960071,0.25110 83,-0.1412439,0.0159806,-0.4041728,-0.2830496,-0.403684,-0.0380468,0.0 618543,-0.0506208,-0.4773033,-0.8101275,-0.1052347,-0.2678979,-0.06421 82,-0.2380403,-0.4296523,-0.2069407,0.0431499,-0.0534314,-0.4101578,-0 .0084138,0.1848703,0.0559836,-0.0670971,0.2312807,-0.0049884,-0.044081 4,0.0590268,0.3761452,0.0080894,-0.0646921,-0.0125646,0.1801818\Polar= 115.270529,5.8732133,95.9954634,2.7332951,3.9786889,91.4870251\PG=C01 [X(C6H13O4)]\NImag=1\\0.55653356,0.04454184,0.53392275,-0.03295957,0.0 4093140,0.57089464,-0.05622516,-0.04661491,-0.02156216,0.05820142,-0.0 4379388,-0.26857208,-0.09448455,0.04936610,0.29146107,-0.02060661,-0.0 9654823,-0.08941599,0.02356755,0.10370530,0.09355229,-0.06847732,0.000 38934,0.07199169,0.00072973,0.00049518,-0.00692447,0.07142038,0.000654 27,-0.04694234,-0.00247432,0.00880640,0.00164983,-0.02822566,-0.002724 35,0.04810833,0.06971449,0.00095838,-0.30330015,0.00296458,0.00083702, -0.00958787,-0.07622416,-0.00068901,0.32872789,-0.30555885,-0.05028027 ,0.01859556,-0.00358335,-0.00029756,0.00046962,-0.00669727,-0.00137876 ,-0.00036397,0.33177397,-0.05287883,-0.05584430,0.00315857,-0.02866719 ,-0.00369290,0.00348609,0.00100881,-0.00083723,-0.00021117,0.05369648, 0.05909024,0.02025651,0.00436387,-0.04920460,-0.01279919,-0.00137536,0 .00010007,0.03073603,0.00673969,0.00019515,-0.01906617,-0.00714154,0.0 5000796,-0.10827335,0.03371620,-0.02851256,0.00321632,-0.00703517,0.00 559614,0.00425215,-0.00843654,0.00504382,-0.01905201,0.02617699,-0.017 86827,0.44480561,0.04197851,-0.11606557,0.04118503,0.01236754,-0.01682 405,0.01371049,-0.00268621,0.00074753,-0.00130336,-0.00272277,0.001410 98,-0.00364828,-0.03601586,0.46157360,-0.02867928,0.03787514,-0.116642 10,0.00854039,-0.01166875,0.00666853,-0.01802038,0.02360546,-0.0160685 7,0.00160747,-0.00085038,-0.00013609,-0.03828607,-0.03095201,0.5334624 2,-0.02255167,0.00355068,0.00079799,0.00057655,-0.00013473,-0.00015544 ,0.00057892,-0.00034363,0.00043179,-0.00011278,0.00138596,-0.00095524, -0.12026817,0.02719451,0.01725488,0.46752527,0.02289087,0.00262080,-0. 00328529,0.00098084,-0.00191946,-0.00111554,0.00005436,0.00206938,0.00 052953,0.00113586,-0.00377262,0.00254095,0.01527313,-0.04593975,0.0205 2108,0.00888628,0.47922161,-0.01749648,-0.00424631,0.00212088,0.001010 90,-0.00126872,0.00047281,-0.00029958,0.00060012,-0.00026960,-0.003019 66,0.00367332,-0.00186253,0.00861002,0.03054653,-0.05405684,0.05004134 ,-0.09380290,0.26484560,0.00042427,0.00217712,0.00089408,-0.00032177,0 .00065015,-0.00018285,-0.00087084,0.00021390,-0.00039605,0.00083336,-0 .00061010,-0.00012131,-0.01311136,-0.01318548,0.00227284,-0.00943228,0 .05574871,0.07612849,0.01155906,-0.00034745,0.00109424,-0.00017077,-0. 00050894,0.00078503,0.00005961,-0.00002870,-0.00082725,0.00037533,0.00 036111,-0.00027089,0.00018400,0.00873682,-0.01406299,-0.02280291,0.010 04808,0.02701007,0.06922155,-0.06491573,-0.01333180,-0.00172686,0.0009 2464,0.00149551,-0.00033714,0.00073886,-0.00003624,-0.00056107,-0.0003 3383,-0.00002907,0.00031853,-0.00008273,-0.00025781,0.01678849,-0.0138 2660,-0.02362142,0.00395806,0.03814272,0.00092521,-0.08724899,-0.05900 288,0.04658714,-0.00373168,-0.00200491,0.00109571,0.00007616,-0.000018 30,0.00011772,0.00016567,-0.00002839,-0.00002708,-0.00060349,0.0011118 2,-0.00064370,-0.01375343,0.01532417,-0.01564420,-0.12088363,0.0324595 8,-0.03621686,-0.00233473,0.00339364,-0.00297118,0.50422761,-0.0019410 8,-0.00021019,0.00070106,-0.00007412,0.00020946,0.00014676,0.00005260, -0.00036312,0.00007714,-0.00040469,0.00032862,-0.00011657,0.00900636,0 .00303051,-0.00187163,0.02281440,-0.09894655,0.03326487,-0.00400000,0. 00003778,-0.00662295,0.07269869,0.54454053,0.00281477,0.00145234,0.000 04923,-0.00028208,0.00022753,-0.00007497,-0.00001001,-0.00030222,0.000 11151,0.00066191,-0.00066566,0.00053949,0.00396426,-0.00952027,0.00545 167,-0.04519007,0.04688972,-0.10203330,-0.01832376,-0.00076155,-0.0190 8971,0.00525917,0.01825057,0.51738380,0.00020293,0.00009021,0.00001365 ,0.00001613,-0.00002324,-0.00000515,0.00001017,-0.00001598,0.00004081, 0.00009352,-0.00003607,-0.00000807,-0.00081739,0.00030517,-0.00012406, 0.01197230,0.01461379,-0.00393661,-0.00084003,-0.00133265,-0.00077587, -0.13493878,-0.11887938,0.05025063,0.15524795,-0.00000386,-0.00008387, -0.00031789,-0.00003820,-0.00000047,0.00003992,-0.00004946,0.00007233, -0.00010722,0.00005829,0.00007176,0.00000099,-0.00093873,-0.00095197,0 .00079863,-0.01018921,-0.01768200,0.00394212,0.00075590,0.00074028,0.0 0074161,-0.11579823,-0.19563563,0.06875091,0.12054742,0.21416313,0.000 25117,-0.00004764,-0.00011898,0.00002103,-0.00007053,0.00000856,-0.000 02973,0.00003275,-0.00001650,0.00003109,-0.00008994,0.00004638,-0.0002 1340,0.00034905,0.00051359,0.01179294,0.01666863,-0.00536098,-0.001283 73,-0.00144315,-0.00114556,0.04944040,0.06770549,-0.08019453,-0.059314 07,-0.07446119,0.08337988,-0.00042281,-0.00004733,0.00027418,-0.000008 87,0.00008479,-0.00000585,0.00005380,-0.00009971,0.00007589,-0.0001081 8,0.00009453,-0.00004305,0.00123187,0.00012999,-0.00106588,-0.00966611 ,-0.00874501,-0.01619496,-0.00058680,0.00119383,-0.00078939,-0.0736445 8,-0.04697790,-0.06910521,-0.00613938,-0.00786802,-0.01449462,0.082428 44,0.00017161,-0.00000380,-0.00008248,0.00002804,-0.00005562,-0.000031 77,-0.00000782,0.00007980,-0.00001264,0.00002576,-0.00002381,-0.000016 11,-0.00072100,-0.00019039,0.00029113,0.00878449,0.00732821,0.01523931 ,0.00252246,0.00107699,0.00295247,-0.04571218,-0.11844675,-0.10531717, -0.00664131,-0.01142179,-0.01898885,0.04591233,0.12864718,-0.00027875, -0.00002189,0.00016659,-0.00005279,0.00011164,0.00002189,0.00002978,-0 .00011286,0.00003666,-0.00003182,0.00007230,-0.00003291,0.00055783,-0. 00012236,-0.00107909,-0.01024968,-0.00749856,-0.01743301,-0.00196651,0 .00033649,-0.00197039,-0.06655437,-0.10722499,-0.20599358,0.00378416,0 .00587298,0.01024923,0.07455340,0.11777581,0.22402202,-0.00054099,-0.0 0035866,0.00010204,0.00003769,-0.00003336,-0.00000262,0.00001710,0.000 05196,-0.00000746,-0.00010393,0.00016599,-0.00010969,-0.00015350,0.002 48234,-0.00050727,-0.01995236,0.01078833,0.00026689,0.00113697,0.00189 387,0.00180422,-0.14315768,0.03197223,0.04809815,-0.01770246,0.0103457 5,0.01246958,0.00821780,-0.00414551,-0.00431285,0.52135597,0.00056869, 0.00030080,-0.00019946,-0.00004737,0.00001279,-0.00000727,-0.00003610, 0.00000881,-0.00002933,0.00015244,-0.00014124,0.00009495,-0.00027030,- 0.00249274,0.00089194,0.01876335,-0.00912607,-0.00660731,-0.00210446,- 0.00075812,-0.00180697,0.03542129,-0.09556279,-0.02407512,-0.01778954, 0.01129975,0.01150528,0.01538041,-0.00693973,-0.00909066,0.04067539,0. 55969443,-0.00118471,-0.00050179,0.00028457,0.00004735,0.00002547,0.00 002571,0.00004146,-0.00002358,0.00000205,-0.00027628,0.00030545,-0.000 23365,-0.00203018,0.00289117,-0.00300491,-0.01479387,0.00446178,0.0141 0860,-0.00242238,0.00049972,0.00002856,0.04474228,-0.02189673,-0.10816 188,0.01014734,-0.00600255,-0.00667292,0.02227863,-0.01053112,-0.01229 400,0.03674035,-0.02691790,0.55334199,-0.00003373,-0.00002229,-0.00004 014,-0.00002036,0.00002293,0.00002180,-0.00001916,-0.00000093,-0.00003 539,0.00000786,0.00003171,-0.00001465,-0.00024387,-0.00008244,0.000020 72,0.00054675,-0.00194049,0.00034680,0.00004153,-0.00002634,-0.0000506 8,-0.01676130,-0.01789283,0.00818410,-0.00304916,0.00294660,0.00256981 ,0.00110906,0.00018393,-0.00042219,-0.15919099,-0.12132147,0.05520144, 0.17236071,-0.00002036,0.00000625,0.00004482,0.00001330,-0.00000207,-0 .00000663,0.00000818,-0.00000808,0.00001151,-0.00001977,-0.00000620,-0 .00000497,0.00008678,-0.00000239,-0.00010466,-0.00044702,0.00123909,0. 00036472,-0.00022470,-0.00012162,0.00001875,0.01054469,0.01141836,-0.0 0538590,0.00290344,-0.00049786,-0.00194755,-0.00073099,0.00056353,0.00 048355,-0.12482732,-0.18067347,0.06296327,0.13255314,0.19516372,0.0000 2911,0.00001725,0.00002611,0.00000631,-0.00001310,-0.00000880,0.000002 25,-0.00000021,0.00001422,0.00000124,-0.00001315,0.00000434,0.00010281 ,0.00012667,-0.00001749,-0.00069553,0.00018171,-0.00022850,0.00028910, 0.00009318,0.00026366,0.01036976,0.01152075,-0.00587262,0.00266855,-0. 00198979,-0.00077736,-0.00037365,0.00054865,0.00015912,0.05490900,0.06 074264,-0.07726240,-0.06389144,-0.06708016,0.07977350,-0.00038391,-0.0 0016627,0.00011342,0.00001743,0.00001858,0.00001327,0.00001906,-0.0000 2013,0.00000467,-0.00009624,0.00009590,-0.00007577,-0.00020029,0.00089 198,-0.00073734,-0.00338312,0.00128317,0.00387494,-0.00009174,-0.00022 915,0.00018060,-0.01310781,0.01539458,-0.01630574,0.00031963,-0.000568 94,-0.00075684,0.00103185,-0.00010270,-0.00000778,-0.10932226,0.079115 87,-0.07903552,0.01174610,-0.01227983,0.01384751,0.11894874,0.00023678 ,0.00010587,-0.00007999,-0.00001775,-0.00000566,-0.00000102,-0.0000156 0,0.00000375,-0.00000378,0.00005878,-0.00005519,0.00004419,-0.00015283 ,-0.00057403,0.00051474,0.00151027,0.00033686,-0.00253617,0.00014015,- 0.00006257,-0.00009155,0.00607888,-0.00863474,0.00833521,-0.00028291,0 .00077170,-0.00016990,-0.00037512,-0.00019230,0.00005487,0.08000792,-0 .15077173,0.10317569,0.01197270,-0.01296573,0.01367381,-0.09019467,0.1 6044858,0.00023976,0.00010132,-0.00004353,-0.00000821,0.00000962,-0.00 000589,0.00000325,-0.00001024,0.00000819,0.00004429,-0.00006167,0.0000 4373,0.00030758,-0.00068253,0.00059724,0.00223032,-0.00100036,-0.00198 741,0.00008715,-0.00032223,-0.00004768,0.01043323,-0.01231901,0.010471 42,-0.00078123,0.00027481,0.00076606,-0.00077757,0.00023267,0.00070833 ,-0.08132739,0.10418470,-0.15052567,-0.00491455,0.00459553,-0.00663119 ,0.08539246,-0.11224288,0.16071486,0.00003432,-0.00002834,-0.00004720, 0.00000812,-0.00002759,0.00000003,-0.00000813,0.00002890,-0.00001237,0 .00001414,-0.00000686,0.00001408,0.00020979,0.00012760,0.00024165,0.00 190399,-0.00006514,0.00147950,-0.00003157,0.00071590,-0.00009119,0.007 23679,0.01551674,0.02178234,0.00121500,-0.00045901,-0.00039079,-0.0040 8733,0.00271732,0.00266255,-0.07862719,-0.05013278,-0.07224818,-0.0069 3186,-0.00868593,-0.01672418,-0.00567540,-0.00894240,-0.01078287,0.084 84104,0.00000216,0.00001393,0.00001778,-0.00001014,0.00002820,0.000001 96,0.00001496,-0.00002731,0.00001668,-0.00000928,0.00000282,0.00000317 ,-0.00004458,-0.00009341,0.00000160,-0.00151873,-0.00014461,-0.0012211 0,0.00053589,-0.00083069,0.00002355,-0.00358518,-0.00814905,-0.0104911 5,0.00003306,0.00060863,0.00054389,0.00239899,-0.00027430,-0.00109503, -0.04862288,-0.12297868,-0.10921953,-0.00667721,-0.01105877,-0.0182086 8,0.00683325,0.01221524,0.01678255,0.05017159,0.13037798,0.00004237,0. 00003431,0.00000906,-0.00000762,0.00001196,-0.00000801,0.00000197,-0.0 0000282,0.00000957,0.00000796,-0.00000894,0.00000184,-0.00013634,-0.00 002950,0.00006009,-0.00097449,0.00056965,-0.00012779,0.00040441,0.0000 1099,0.00061673,-0.00456247,-0.00852570,-0.01303414,-0.00010157,0.0002 7186,0.00004464,0.00298006,-0.00089345,-0.00051127,-0.06968082,-0.1092 6904,-0.20889115,0.00389552,0.00632607,0.01038519,-0.00601744,-0.01085 478,-0.01485818,0.07477760,0.12184678,0.22618184,0.00476714,0.00058596 ,-0.01560186,0.00032128,-0.00057913,0.00018971,-0.00141467,0.00262391, -0.00235263,0.00029535,0.00038206,-0.00110926,-0.08764910,0.00220993,0 .03593940,-0.01191479,-0.00358113,0.02488658,0.00181532,0.00535067,0.0 0582108,-0.00023568,0.00088601,0.00095817,-0.00115906,-0.00020014,0.00 043796,0.00003855,0.00012626,0.00004340,0.00014616,-0.00035101,0.00047 226,-0.00001935,0.00008778,0.00003631,0.00006125,-0.00002926,-0.000144 06,-0.00006967,-0.00004246,-0.00001925,0.57205672,-0.00555694,0.000479 38,0.02714431,-0.00020582,0.00056773,-0.00010513,0.00265830,-0.0035494 6,0.00318854,-0.00060768,0.00046643,-0.00047449,-0.00351460,-0.0788124 1,0.01567521,-0.00037038,-0.00157056,-0.00009030,0.00121790,0.00185823 ,0.00207440,-0.00024900,0.00056834,0.00095525,0.00084717,-0.00058230,- 0.00070119,0.00020460,0.00018225,-0.00001797,-0.00012897,-0.00023460,0 .00016562,-0.00010595,0.00003650,0.00007930,0.00006879,-0.00000376,0.0 0000962,-0.00005930,0.00006099,0.00002543,-0.00641700,0.59234459,0.002 92003,0.00636720,-0.02318369,0.00045656,-0.00087130,0.00014673,-0.0009 3711,0.00150603,-0.00074097,0.00094412,-0.00097779,0.00051930,0.026293 99,0.00674457,-0.18203876,0.00778100,-0.00165586,-0.00620862,0.0020094 1,0.00174366,0.00137027,-0.00032608,0.00011016,0.00042958,-0.00001173, 0.00028703,0.00040788,-0.00004696,-0.00027273,0.00007175,-0.00009047,0 .00045273,-0.00049162,0.00010797,-0.00005841,-0.00007363,-0.00012496,0 .00005616,0.00006422,0.00004080,-0.00002240,-0.00001093,0.03201931,-0. 00661863,0.49074609,-0.00022396,0.00018631,0.00122846,-0.00016030,0.00 018394,0.00005110,0.00066025,-0.00007356,0.00035665,0.00044463,-0.0000 7025,0.00031880,0.00311536,-0.00920058,0.00361313,0.00056682,-0.000116 12,0.00025071,-0.00021780,-0.00028593,-0.00025772,-0.00134930,-0.00015 807,0.00108422,-0.00084260,0.00064338,0.00092353,-0.00014596,0.0000579 1,-0.00014291,-0.00004350,0.00004563,-0.00000244,0.00005270,-0.0000181 2,-0.00002603,0.00000929,-0.00000936,0.00000095,0.00003778,-0.00003776 ,-0.00003928,-0.09521995,0.08843916,-0.05519164,0.10071068,-0.00059252 ,0.00050510,0.00045386,-0.00002393,0.00040914,-0.00020290,0.00034751,0 .00009712,-0.00000697,0.00011593,-0.00003701,-0.00008414,-0.00094807,- 0.00097568,-0.00091748,0.00050685,-0.00039067,0.00088882,-0.00008011,- 0.00014248,-0.00013780,0.00099754,-0.00021618,-0.00090870,0.00074277,0 .00045911,-0.00030390,-0.00045193,-0.00027976,0.00001645,-0.00007452,0 .00024463,-0.00025197,0.00011384,-0.00005084,-0.00006527,-0.00002874,0 .00001934,0.00002692,0.00006727,-0.00004828,-0.00006858,0.08697747,-0. 20923907,0.10328944,-0.09730166,0.22401281,0.00286397,-0.00147766,-0.0 0598284,0.00014011,0.00000206,0.00023633,-0.00097287,0.00151900,-0.000 98083,0.00009091,-0.00021939,0.00014050,-0.01516575,0.02584766,-0.0149 8109,-0.00096961,0.00077688,0.00066976,-0.00037599,-0.00006699,-0.0001 3124,0.00050716,0.00085576,0.00000821,0.00081555,-0.00086859,-0.000068 20,0.00003264,-0.00012641,0.00002535,-0.00009019,-0.00046241,0.0001642 4,-0.00017631,0.00007515,0.00010002,0.00003295,-0.00000086,-0.00002305 ,-0.00000839,0.00003913,0.00001024,-0.05341010,0.10048521,-0.11220112, 0.05815356,-0.11242115,0.12152793,-0.00015492,-0.00008157,-0.00038941, 0.00028235,0.00018167,-0.00020902,-0.00011769,0.00015819,0.00002584,0. 00006886,-0.00015279,-0.00007976,0.00110041,0.00896377,0.00366660,0.00 047141,0.00116653,0.00057087,-0.00027543,-0.00048329,-0.00061319,0.000 17094,0.00010538,-0.00014894,0.00003148,-0.00008674,0.00007230,-0.0002 5341,-0.00000708,-0.00008643,-0.00012919,-0.00008977,-0.00005889,-0.00 001474,0.00001156,0.00000965,0.00000512,-0.00000275,0.00000440,0.00004 276,-0.00002743,-0.00003846,-0.06731649,-0.06659964,-0.03412355,0.0037 3627,0.01193846,0.00755022,0.06967232,0.00012158,-0.00012459,0.0002888 8,-0.00001409,0.00027305,0.00045016,0.00010564,0.00019948,-0.00007285, 0.00007589,0.00001829,0.00007338,0.00092963,-0.00046588,0.00124260,-0. 00026700,-0.00061160,-0.00078944,0.00021614,0.00017140,0.00020728,-0.0 0018047,-0.00037306,-0.00006446,-0.00008159,0.00017891,-0.00006647,0.0 0028501,0.00004649,0.00013947,0.00015353,0.00016086,0.00009164,0.00003 389,-0.00001206,-0.00002755,0.00000317,-0.00001551,-0.00000207,-0.0000 6778,0.00003206,0.00004523,-0.06628010,-0.24552621,-0.10075466,-0.0079 0220,-0.01850399,-0.01113867,0.07245236,0.26426712,-0.00033597,-0.0003 8565,0.00084612,-0.00012225,0.00075951,-0.00056452,0.00029354,0.000193 28,0.00032619,0.00009228,0.00005399,-0.00004014,-0.01133298,-0.0284605 0,-0.01005795,-0.00036786,-0.00206856,-0.00037856,0.00040777,0.0007520 2,0.00090171,0.00010289,0.00021872,0.00009030,0.00001282,0.00001663,-0 .00001492,0.00009104,-0.00015824,0.00013806,-0.00002010,0.00001660,0.0 0002921,0.00000695,-0.00000570,-0.00000399,0.00001656,0.00000478,0.000 01022,-0.00003539,0.00002918,-0.00000167,-0.03325153,-0.09821759,-0.09 805872,0.00604680,0.01374494,0.00778286,0.03515006,0.10990039,0.106334 55,0.00056073,0.00027125,-0.00112788,-0.00002428,0.00002939,0.00009283 ,0.00035638,0.00019425,-0.00005350,0.00065996,-0.00024313,0.00012429,- 0.00998649,-0.00018125,0.00079172,0.00062404,-0.00024636,0.00069178,0. 00018070,0.00044384,0.00044359,0.00019175,-0.00008305,0.00028830,0.000 10883,-0.00021969,-0.00005185,0.00015148,-0.00000117,0.00003023,0.0000 3613,-0.00004306,0.00001332,-0.00003440,0.00001337,0.00002958,-0.00002 093,0.00001961,-0.00001113,-0.00003051,0.00001221,0.00002518,-0.315085 88,-0.02001058,0.01650114,-0.01135476,-0.00181489,0.00089573,-0.007242 32,0.00029202,0.00050755,0.34065993,-0.00049972,-0.00014515,0.00020887 ,-0.00019542,-0.00009815,0.00003084,0.00016662,-0.00008586,-0.00010837 ,0.00007549,0.00015675,0.00056054,0.00013941,-0.00162054,-0.00057541,0 .00028070,0.00015224,0.00082234,-0.00023079,-0.00033228,-0.00037564,0. 00015438,-0.00038961,-0.00054094,-0.00013260,0.00042971,0.00009157,-0. 00007285,-0.00006075,0.00004293,0.00004984,0.00022299,-0.00007215,0.00 007844,-0.00005794,-0.00005205,-0.00002367,0.00000742,0.00001045,0.000 00899,-0.00001510,-0.00001960,-0.01945533,-0.04811659,0.00252421,0.025 36719,0.00293558,-0.00255474,-0.02809488,-0.00104710,0.00289650,0.0217 2669,0.04720604,0.00108500,-0.00031285,0.00141763,-0.00013553,0.000097 91,-0.00002319,-0.00025631,-0.00034926,0.00026440,-0.00063480,0.000312 69,-0.00071748,0.03451733,0.00256411,-0.00393537,0.00002215,0.00105103 ,-0.00374982,-0.00079688,-0.00178858,-0.00184933,-0.00050266,0.0002815 3,-0.00018733,-0.00007580,-0.00022226,-0.00009370,0.00021053,0.0001619 5,0.00006608,0.00010375,-0.00019316,0.00015328,-0.00006790,0.00002762, 0.00003332,0.00004143,-0.00002620,-0.00000040,-0.00003943,0.00005105,0 .00005156,0.01479593,0.00220590,-0.04732431,-0.01541851,-0.00261393,0. 00066414,-0.01473927,0.00027150,0.00054311,-0.01905147,-0.00289261,0.0 5278366,0.00678689,0.01474874,0.00656042,-0.00114836,0.00339337,-0.001 58006,-0.00013820,-0.00086296,0.00005018,0.00250306,-0.00096165,0.0010 3614,-0.06769558,-0.03003315,0.01186514,-0.02802626,-0.02690014,0.0193 1005,-0.04075270,-0.03423487,-0.00069201,0.00079960,-0.00150963,-0.004 87537,-0.00212348,-0.00049024,-0.00063632,-0.00078252,0.00039132,-0.00 054011,0.00056616,-0.00058622,-0.00013719,0.00010833,-0.00008987,0.000 25523,-0.00012052,0.00009316,-0.00021620,-0.00005397,-0.00016231,0.000 15829,0.00515654,0.01255805,0.00494756,0.00010658,-0.00026949,-0.00052 428,-0.00092924,0.00073172,0.00323352,0.00050596,0.00019460,-0.0009144 7,0.18503190,-0.00880663,-0.05041466,-0.01478313,0.00511084,-0.0062483 1,0.00566965,-0.00089661,0.00148862,-0.00020534,-0.00100817,0.00309621 ,-0.00130743,-0.03529792,-0.16976662,0.00918678,-0.03057690,-0.0404114 4,-0.01701695,0.00014344,0.00417573,0.01267024,-0.00059836,-0.00093655 ,0.00242754,0.00102755,0.00064250,0.00019946,0.00028918,-0.00022602,0. 00051215,-0.00035397,0.00060406,0.00031543,0.00021275,0.00000316,-0.00 019833,0.00011369,0.00002029,0.00015110,-0.00024051,0.00014622,0.00002 015,-0.00061902,-0.00322766,-0.01006002,0.00044072,0.00093958,0.000485 86,0.00043978,0.00048125,0.00152949,-0.00034570,0.00058698,0.00110550, 0.09248339,0.30819314,0.00421028,0.00800476,0.00802737,-0.00069461,0.0 0177153,-0.00201722,0.00167681,-0.00041134,-0.00026475,0.00005624,0.00 033410,0.00100496,-0.01007040,-0.01367214,-0.07064299,-0.00118170,-0.0 4549274,-0.04216300,0.04554414,0.03627135,0.02609652,-0.00204787,0.005 36949,0.00601721,0.00070527,-0.00154834,0.00190753,0.00072507,-0.00268 878,0.00262429,-0.00085710,0.00070219,0.00061831,-0.00024856,0.0001353 1,-0.00018819,0.00030223,-0.00013621,0.00025901,-0.00004807,0.00036239 ,-0.00031292,-0.01010858,-0.03884387,-0.02519279,-0.00045734,-0.000406 36,0.00221759,0.00271872,-0.00047216,-0.00668455,-0.00089881,0.0002905 5,0.00279399,-0.09977358,0.03031716,0.30108507,0.00116385,-0.00095450, -0.00154267,0.00072145,-0.00156145,0.00032259,0.00020650,0.00119300,0. 00082277,-0.00089620,0.00048447,0.00023512,-0.01143148,0.02006563,0.01 761741,-0.00943439,-0.07993782,-0.11033524,0.05296696,0.07337430,0.067 22415,-0.00118346,0.00535455,0.00921334,0.00140265,-0.00092705,0.00196 212,0.00048488,-0.00262168,0.00208429,-0.00159084,0.00169887,0.0014062 9,-0.00026791,0.00004248,-0.00054861,0.00029209,-0.00017320,0.00027550 ,-0.00012718,0.00033011,-0.00065056,-0.00430538,-0.00243537,-0.0023681 9,0.00023993,0.00003003,0.00052026,0.00099722,-0.00082941,-0.00082269, -0.00025183,0.00040957,0.00144759,-0.04850677,-0.01423365,0.07329046,0 .01983969,0.00182820,-0.00136319,0.00108769,0.00015740,0.00058191,-0.0 0141447,0.00156324,-0.00121728,-0.00267488,0.00015973,-0.00013099,-0.0 0037516,0.01037535,0.00350648,-0.03763948,-0.01291830,-0.04306462,-0.0 6987979,0.03602443,0.02368396,0.03236756,-0.00030943,0.00219792,0.0037 0049,0.00027871,-0.00028759,0.00008274,0.00006213,-0.00082354,0.000383 07,-0.00047052,0.00063953,-0.00002568,0.00009672,0.00007498,-0.0000317 0,0.00001756,0.00015709,0.00029769,-0.00051140,0.00042064,0.00027957,- 0.00393314,-0.00704211,-0.00183038,-0.00014308,0.00022025,-0.00027337, 0.00069260,0.00029381,-0.00209097,-0.00001234,0.00007786,0.00074233,-0 .01994108,-0.05645821,0.00548131,-0.01293484,0.07429101,0.00049970,0.0 0280526,0.00272445,-0.00081670,0.00126815,0.00060640,-0.00003361,-0.00 134145,0.00106725,0.00050141,-0.00087796,-0.00036749,0.01552959,-0.027 02082,-0.05108626,-0.01389148,0.00580859,-0.00220869,-0.00796285,-0.00 754557,-0.03552220,0.00160887,-0.00415202,-0.00430460,-0.00056475,0.00 083697,-0.00170616,-0.00039795,0.00196603,-0.00170227,0.00063617,-0.00 087488,-0.00043185,0.00001150,-0.00013875,0.00008473,-0.00024989,0.000 27873,0.00002411,-0.00018172,0.00018426,0.00027384,0.00060760,-0.00698 279,0.00206578,-0.00041674,-0.00003817,0.00068609,0.00084389,0.0004454 0,-0.00150206,0.00077227,-0.00022334,-0.00101238,0.06685039,-0.0209283 9,-0.21018663,-0.06508079,0.06984595,0.30640311,-0.00413561,-0.0002022 5,-0.00083271,-0.00247655,-0.00049302,-0.00053830,-0.00068746,0.000091 90,0.00014476,0.00016477,-0.00079306,0.00034703,-0.01560909,-0.0342466 7,0.00051441,-0.09341141,-0.03355742,-0.00369483,0.00034296,-0.0034289 4,0.00036588,0.01051879,0.01431213,0.00409551,-0.00241615,0.00143827,- 0.00231633,0.00026914,-0.00019273,-0.00021503,-0.00070058,0.00092493,- 0.00049821,-0.00063600,0.00029207,0.00031279,-0.00077692,-0.00015497,0 .00032443,0.00011169,-0.00002257,-0.00005833,0.00088945,0.00049406,-0. 00011131,-0.00010290,-0.00012501,-0.00003603,-0.00013709,0.00006778,0. 00027009,0.00010603,0.00009995,-0.00015961,-0.00745779,-0.00446774,-0. 00202309,-0.00071784,0.00023458,0.00141262,0.40603078,0.00093724,0.001 14091,0.00072042,-0.00023543,0.00099016,0.00019618,-0.00031786,-0.0006 6298,-0.00036827,0.00081913,-0.00020725,-0.00001038,-0.01565836,-0.016 27355,-0.00331640,0.00602311,-0.25637315,0.03891846,-0.01640829,-0.031 69848,-0.00988521,-0.01061984,-0.03566966,0.00723445,0.00439797,-0.002 56768,0.00178226,-0.00067443,0.00171126,-0.00069288,-0.00136547,-0.000 30698,-0.00046683,0.00111565,-0.00016127,-0.00035387,0.00031532,0.0002 6030,-0.00008843,0.00004247,0.00016559,0.00024349,0.00308034,0.0015366 0,0.00039422,-0.00009224,-0.00000402,-0.00046316,-0.00048160,0.0005302 0,0.00114093,0.00034671,0.00017025,-0.00081979,-0.00586821,0.01001037, 0.01701444,0.01552585,0.00484186,-0.01477322,0.06520688,0.37429281,-0. 00126605,-0.00017212,-0.00026260,0.00000625,0.00025733,0.00009976,-0.0 0066284,-0.00006869,0.00028167,0.00002513,-0.00004777,0.00015497,0.004 48505,0.00095944,-0.00081897,-0.01332285,0.01700177,-0.04044569,-0.007 52826,-0.01572722,0.00518066,0.00361461,0.02521164,0.00052240,-0.00299 014,0.00389236,-0.00165246,0.00210466,-0.00142846,0.00276980,0.0005032 1,0.00125161,-0.00133105,0.00011804,-0.00020004,-0.00002765,-0.0003382 2,0.00037615,0.00044653,-0.00038165,0.00038476,0.00018316,0.00033660,0 .00032997,-0.00039048,-0.00010894,-0.00002900,0.00012301,-0.00012754,0 .00034379,0.00038629,-0.00005928,0.00005357,0.00010430,-0.00370538,0.0 0094250,0.00427164,0.00440758,0.00109130,-0.00431839,-0.00090121,-0.05 398242,0.06480178,0.00006357,0.00048958,0.00086225,-0.00015514,-0.0004 6055,-0.00034525,0.00008787,0.00006785,-0.00003997,-0.00010207,-0.0003 0192,-0.00008206,0.01021827,-0.00202040,-0.00054202,-0.03020306,-0.011 43918,0.00135470,-0.00052634,0.00023269,-0.00094026,0.00252117,0.00319 590,-0.00222074,-0.00058803,0.00087282,-0.00064882,0.00079953,-0.00073 747,0.00073067,-0.00068461,-0.00016043,0.00185643,0.00125984,0.0008210 4,-0.00047919,0.00082381,0.00021740,-0.00042035,0.00003043,0.00040457, -0.00007908,-0.00120250,-0.00030550,-0.00060583,0.00000080,-0.00012361 ,0.00013832,-0.00000142,0.00012907,0.00002561,-0.00010007,-0.00006654, 0.00053262,-0.00374205,-0.00281674,-0.00030336,0.00086446,-0.00001224, 0.00029085,-0.25955731,-0.02399537,-0.02531456,0.32425799,0.00044796,- 0.00042188,-0.00008938,-0.00023700,0.00049169,0.00024915,-0.00006980,- 0.00011467,-0.00021263,-0.00001568,0.00039297,-0.00006084,0.00501985,- 0.00522987,0.00025602,-0.05040853,0.00276615,-0.00136786,0.00069342,0. 00092120,0.00046442,0.00120640,0.00100428,-0.00062912,-0.00065679,0.00 041134,-0.00055410,0.00002823,-0.00070015,0.00040392,0.00258433,-0.002 95765,0.00097296,-0.00186177,-0.00263575,0.00067374,-0.00074718,-0.001 25622,0.00028977,-0.00018226,-0.00028798,0.00001080,-0.00095497,-0.000 13706,-0.00035803,0.00005382,0.00004672,-0.00004659,-0.00000042,0.0000 4038,0.00016643,-0.00017793,-0.00001686,0.00037084,-0.00327950,-0.0021 2409,-0.00117007,-0.00046311,-0.00003679,0.00076606,-0.00744904,-0.051 08607,0.01597340,0.07055818,0.11427641,-0.00040091,-0.00015924,-0.0001 1606,0.00000855,-0.00001033,-0.00017877,0.00017508,0.00017439,0.000246 71,-0.00001018,-0.00010557,0.00015319,0.00130046,0.00499295,0.00172442 ,0.00950688,-0.00296965,-0.00523127,0.00082833,0.00039070,0.00048066,0 .00226063,-0.00065439,-0.00153832,0.00019592,-0.00014502,0.00035907,-0 .00011054,0.00129941,-0.00022336,0.00140294,-0.00012355,0.00031954,-0. 00066005,-0.00031063,0.00028407,-0.00024538,-0.00029372,0.00004105,0.0 0003618,0.00001673,-0.00006127,-0.00052802,-0.00032223,0.00015465,0.00 003647,0.00005778,0.00000904,-0.00000931,-0.00011598,-0.00005642,0.000 07776,-0.00009636,-0.00001716,-0.00002259,-0.00070125,0.00072300,0.000 40462,0.00099676,0.00073220,0.01178847,0.02478894,-0.04033558,-0.05039 148,-0.17852839,0.51004048,0.00017672,0.00001406,0.00008671,-0.0000805 2,0.00003186,0.00011326,-0.00012725,-0.00009959,-0.00016367,0.00005488 ,0.00008714,-0.00009181,0.00009534,-0.00166631,-0.00033924,-0.00552602 ,0.00124735,0.00237063,0.00009226,0.00007722,0.00015095,-0.00022294,0. 00061118,-0.00019297,-0.00000410,0.00022908,0.00016455,0.00002956,-0.0 0003078,0.00038491,0.00038609,0.00018563,-0.00025931,-0.00001007,-0.00 003394,-0.00013058,-0.00009521,0.00001517,0.00004026,-0.00004305,0.000 02377,0.00007235,0.00004475,0.00007869,-0.00008408,-0.00002006,-0.0000 0320,-0.00001188,-0.00000720,0.00002519,0.00003128,-0.00001046,0.00001 993,0.00003630,-0.00008759,0.00000056,-0.00051616,-0.00046641,-0.00030 428,0.00003161,-0.02961087,-0.02209358,0.04110580,-0.04406514,-0.01408 821,0.02435617,0.07949729,0.00006156,0.00000159,0.00002459,0.00005985, -0.00004128,-0.00008746,-0.00003225,0.00011062,0.00001170,0.00000974,- 0.00001544,0.00000956,-0.00042654,0.00007273,-0.00016122,-0.00257426,- 0.00279130,0.00134467,0.00072003,0.00088428,0.00083965,-0.00028676,0.0 0019810,0.00043824,0.00008480,-0.00013800,-0.00011671,-0.00002076,0.00 000302,-0.00032842,-0.00079028,-0.00024484,0.00004164,0.00056942,-0.00 025152,0.00037616,0.00020943,0.00019100,-0.00023734,0.00001253,-0.0001 6413,-0.00002387,0.00013227,-0.00005923,0.00000481,-0.00000915,-0.0000 0139,0.00003325,-0.00000236,-0.00001330,-0.00003619,0.00002979,0.00004 010,-0.00002530,0.00059498,-0.00057453,-0.00121255,-0.00143681,-0.0005 6297,0.00069197,0.00197087,-0.00063921,0.00358614,-0.03454915,-0.05334 609,0.15181865,0.03567306,0.05734179,0.00000804,0.00003754,0.00020838, 0.00004870,-0.00006124,-0.00001762,-0.00001974,-0.00002522,-0.00003315 ,-0.00004489,-0.00004284,-0.00005918,0.00051860,-0.00067930,-0.0002900 3,-0.00106952,0.00374542,0.00060276,-0.00025616,-0.00030675,-0.0002460 0,-0.00005597,-0.00032997,-0.00058986,0.00005435,-0.00006397,0.0001394 5,0.00007952,0.00008078,0.00018073,-0.00003034,-0.00018559,0.00022507, 0.00003722,0.00019712,-0.00003646,0.00007484,-0.00007725,-0.00003195,- 0.00004327,-0.00004758,-0.00001043,-0.00001903,0.00003543,-0.00006062, -0.00000287,-0.00002190,0.00000304,0.00001120,0.00000458,-0.00002514,- 0.00003138,-0.00002117,0.00003499,-0.00064936,-0.00033215,0.00000654,0 .00011465,-0.00012057,-0.00031897,-0.00819097,-0.00721290,0.01025688,0 .07662150,0.16241950,-0.46750987,-0.06715511,-0.15699196,0.45757145\\0 .00000004,-0.00000055,-0.00000135,0.00000012,-0.00000004,-0.00000169,0 .00000086,-0.00000056,-0.00000117,0.00000031,-0.00000027,-0.00000175,0 .00000106,0.00000115,0.00000014,-0.00000004,-0.00000414,0.00000254,0.0 0000085,0.00000053,0.00000050,-0.00000047,0.00000030,0.00000009,-0.000 00117,0.00000065,0.00000145,-0.00000049,0.00000066,0.00000013,0.000000 11,0.00000080,0.00000111,-0.00000115,0.00000037,0.00000140,-0.00000049 ,-0.00000013,0.00000228,0.00000008,-0.00000078,0.00000143,-0.00000044, 0.00000114,-0.00000059,-0.00000068,0.00000101,-0.00000020,-0.00000022, 0.00000108,-0.00000088,-0.00000055,0.00000149,-0.00000080,-0.00000044, -0.00000124,0.00000033,0.00000066,-0.00000226,-0.00000033,0.00002088,0 .00000725,-0.00000313,-0.00001885,-0.00000661,0.00000167,0.00000003,0. 00000016,-0.00000120\\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 5 days 2 hours 18 minutes 16.5 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 09:07:08 2017.