Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2079568/Gau-90834.inp" -scrdir="/scratch/2079568/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 90839. 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 30-Nov-2015 ****************************************** %mem=8gb %nprocshared=8 Will use up to 8 processors via shared memory. ----------------------------------------------------- # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz ----------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=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; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -2.51339 1.15383 0.17847 1 -2.09608 2.02479 -0.32182 1 -3.60665 1.21085 0.14638 1 -2.19234 1.15253 1.22699 8 -2.04716 0.01366 -0.49776 6 -2.53458 -1.18788 0.05082 1 -2.08755 -2.0047 -0.51037 1 -2.25384 -1.28359 1.10571 1 -3.62516 -1.24092 -0.03176 1 -0.21054 -0.23292 -0.95244 8 0.70926 -0.49811 -1.08466 6 1.48227 -0.00651 0.00087 6 2.90286 -0.49168 -0.24938 1 3.57424 -0.15091 0.53944 1 2.92709 -1.58084 -0.28293 1 3.26495 -0.1123 -1.20474 6 0.94943 -0.56998 1.31885 1 -0.069 -0.2197 1.49897 1 0.93739 -1.6594 1.28239 1 1.56725 -0.25526 2.16117 6 1.43376 1.52135 0.02178 1 0.41003 1.86765 0.17822 1 2.05276 1.92584 0.82416 1 1.78861 1.9197 -0.92848 Add virtual bond connecting atoms H10 and O5 Dist= 3.61D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 estimate D2E/DX2 ! ! R2 R(1,3) 1.0952 estimate D2E/DX2 ! ! R3 R(1,4) 1.0966 estimate D2E/DX2 ! ! R4 R(1,5) 1.4052 estimate D2E/DX2 ! ! R5 R(5,6) 1.4079 estimate D2E/DX2 ! ! R6 R(5,10) 1.9081 estimate D2E/DX2 ! ! R7 R(6,7) 1.0872 estimate D2E/DX2 ! ! R8 R(6,8) 1.0958 estimate D2E/DX2 ! ! R9 R(6,9) 1.095 estimate D2E/DX2 ! ! R10 R(10,11) 0.9663 estimate D2E/DX2 ! ! R11 R(11,12) 1.4204 estimate D2E/DX2 ! ! R12 R(12,13) 1.5219 estimate D2E/DX2 ! ! R13 R(12,17) 1.5292 estimate D2E/DX2 ! ! R14 R(12,21) 1.5288 estimate D2E/DX2 ! ! R15 R(13,14) 1.0905 estimate D2E/DX2 ! ! R16 R(13,15) 1.0899 estimate D2E/DX2 ! ! R17 R(13,16) 1.0898 estimate D2E/DX2 ! ! R18 R(17,18) 1.0919 estimate D2E/DX2 ! ! R19 R(17,19) 1.0901 estimate D2E/DX2 ! ! R20 R(17,20) 1.091 estimate D2E/DX2 ! ! R21 R(21,22) 1.092 estimate D2E/DX2 ! ! R22 R(21,23) 1.0911 estimate D2E/DX2 ! ! R23 R(21,24) 1.0898 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.137 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1736 estimate D2E/DX2 ! ! A3 A(2,1,5) 107.5223 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6826 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0594 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.2254 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.9591 estimate D2E/DX2 ! ! A8 A(1,5,10) 122.6081 estimate D2E/DX2 ! ! A9 A(6,5,10) 108.4091 estimate D2E/DX2 ! ! A10 A(5,6,7) 107.32 estimate D2E/DX2 ! ! A11 A(5,6,8) 111.1584 estimate D2E/DX2 ! ! A12 A(5,6,9) 110.9017 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.0232 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.5238 estimate D2E/DX2 ! ! A15 A(8,6,9) 108.8768 estimate D2E/DX2 ! ! A16 A(10,11,12) 108.5694 estimate D2E/DX2 ! ! A17 A(11,12,13) 105.7829 estimate D2E/DX2 ! ! A18 A(11,12,17) 109.969 estimate D2E/DX2 ! ! A19 A(11,12,21) 109.8205 estimate D2E/DX2 ! ! A20 A(13,12,17) 110.457 estimate D2E/DX2 ! ! A21 A(13,12,21) 110.5165 estimate D2E/DX2 ! ! A22 A(17,12,21) 110.2069 estimate D2E/DX2 ! ! A23 A(12,13,14) 110.8632 estimate D2E/DX2 ! ! A24 A(12,13,15) 110.1441 estimate D2E/DX2 ! ! A25 A(12,13,16) 110.0776 estimate D2E/DX2 ! ! A26 A(14,13,15) 108.7153 estimate D2E/DX2 ! ! A27 A(14,13,16) 108.71 estimate D2E/DX2 ! ! A28 A(15,13,16) 108.2691 estimate D2E/DX2 ! ! A29 A(12,17,18) 110.4232 estimate D2E/DX2 ! ! A30 A(12,17,19) 110.0759 estimate D2E/DX2 ! ! A31 A(12,17,20) 111.2109 estimate D2E/DX2 ! ! A32 A(18,17,19) 108.4091 estimate D2E/DX2 ! ! A33 A(18,17,20) 107.9562 estimate D2E/DX2 ! ! A34 A(19,17,20) 108.6852 estimate D2E/DX2 ! ! A35 A(12,21,22) 110.4048 estimate D2E/DX2 ! ! A36 A(12,21,23) 111.2561 estimate D2E/DX2 ! ! A37 A(12,21,24) 110.064 estimate D2E/DX2 ! ! A38 A(22,21,23) 107.9942 estimate D2E/DX2 ! ! A39 A(22,21,24) 108.3163 estimate D2E/DX2 ! ! A40 A(23,21,24) 108.7231 estimate D2E/DX2 ! ! A41 L(5,10,11,17,-1) 173.7788 estimate D2E/DX2 ! ! A42 L(5,10,11,17,-2) 171.5654 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -179.3175 estimate D2E/DX2 ! ! D2 D(2,1,5,10) 47.9831 estimate D2E/DX2 ! ! D3 D(3,1,5,6) -59.9797 estimate D2E/DX2 ! ! D4 D(3,1,5,10) 167.3208 estimate D2E/DX2 ! ! D5 D(4,1,5,6) 61.2038 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -71.4956 estimate D2E/DX2 ! ! D7 D(1,5,6,7) -177.6696 estimate D2E/DX2 ! ! D8 D(1,5,6,8) -58.5383 estimate D2E/DX2 ! ! D9 D(1,5,6,9) 62.7382 estimate D2E/DX2 ! ! D10 D(10,5,6,7) -38.3976 estimate D2E/DX2 ! ! D11 D(10,5,6,8) 80.7336 estimate D2E/DX2 ! ! D12 D(10,5,6,9) -157.9899 estimate D2E/DX2 ! ! D13 D(1,5,11,12) 35.6155 estimate D2E/DX2 ! ! D14 D(6,5,11,12) -96.6497 estimate D2E/DX2 ! ! D15 D(10,11,12,13) 178.4074 estimate D2E/DX2 ! ! D16 D(10,11,12,17) 59.1238 estimate D2E/DX2 ! ! D17 D(10,11,12,21) -62.3166 estimate D2E/DX2 ! ! D18 D(11,12,13,14) 179.5756 estimate D2E/DX2 ! ! D19 D(11,12,13,15) -60.056 estimate D2E/DX2 ! ! D20 D(11,12,13,16) 59.2573 estimate D2E/DX2 ! ! D21 D(17,12,13,14) -61.4633 estimate D2E/DX2 ! ! D22 D(17,12,13,15) 58.9052 estimate D2E/DX2 ! ! D23 D(17,12,13,16) 178.2184 estimate D2E/DX2 ! ! D24 D(21,12,13,14) 60.7599 estimate D2E/DX2 ! ! D25 D(21,12,13,15) -178.8716 estimate D2E/DX2 ! ! D26 D(21,12,13,16) -59.5583 estimate D2E/DX2 ! ! D27 D(11,12,17,18) -63.7428 estimate D2E/DX2 ! ! D28 D(11,12,17,19) 55.9182 estimate D2E/DX2 ! ! D29 D(11,12,17,20) 176.4301 estimate D2E/DX2 ! ! D30 D(13,12,17,18) 179.8713 estimate D2E/DX2 ! ! D31 D(13,12,17,19) -60.4677 estimate D2E/DX2 ! ! D32 D(13,12,17,20) 60.0442 estimate D2E/DX2 ! ! D33 D(21,12,17,18) 57.4664 estimate D2E/DX2 ! ! D34 D(21,12,17,19) 177.1274 estimate D2E/DX2 ! ! D35 D(21,12,17,20) -62.3607 estimate D2E/DX2 ! ! D36 D(11,12,21,22) 62.351 estimate D2E/DX2 ! ! D37 D(11,12,21,23) -177.7569 estimate D2E/DX2 ! ! D38 D(11,12,21,24) -57.1758 estimate D2E/DX2 ! ! D39 D(13,12,21,22) 178.6834 estimate D2E/DX2 ! ! D40 D(13,12,21,23) -61.4245 estimate D2E/DX2 ! ! D41 D(13,12,21,24) 59.1566 estimate D2E/DX2 ! ! D42 D(17,12,21,22) -58.9468 estimate D2E/DX2 ! ! D43 D(17,12,21,23) 60.9453 estimate D2E/DX2 ! ! D44 D(17,12,21,24) -178.4736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 119 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513390 1.153831 0.178468 2 1 0 -2.096078 2.024788 -0.321817 3 1 0 -3.606648 1.210851 0.146380 4 1 0 -2.192345 1.152527 1.226986 5 8 0 -2.047158 0.013659 -0.497764 6 6 0 -2.534581 -1.187877 0.050822 7 1 0 -2.087554 -2.004703 -0.510372 8 1 0 -2.253843 -1.283592 1.105709 9 1 0 -3.625159 -1.240921 -0.031757 10 1 0 -0.210535 -0.232924 -0.952436 11 8 0 0.709257 -0.498111 -1.084655 12 6 0 1.482267 -0.006506 0.000872 13 6 0 2.902861 -0.491683 -0.249375 14 1 0 3.574241 -0.150911 0.539435 15 1 0 2.927088 -1.580843 -0.282934 16 1 0 3.264946 -0.112302 -1.204740 17 6 0 0.949425 -0.569975 1.318851 18 1 0 -0.069000 -0.219702 1.498965 19 1 0 0.937387 -1.659397 1.282392 20 1 0 1.567254 -0.255256 2.161165 21 6 0 1.433762 1.521346 0.021775 22 1 0 0.410028 1.867654 0.178217 23 1 0 2.052761 1.925837 0.824163 24 1 0 1.788609 1.919701 -0.928482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087658 0.000000 3 H 1.095214 1.778630 0.000000 4 H 1.096568 1.780140 1.780832 0.000000 5 O 1.405224 2.019403 2.068864 2.071922 0.000000 6 C 2.345280 3.263796 2.629136 2.641586 1.407912 7 H 3.260701 4.033909 3.616456 3.605204 2.018806 8 H 2.620720 3.606674 2.995436 2.439911 2.072849 9 H 2.648596 3.617607 2.458305 3.060389 2.069111 10 H 2.916363 3.008358 3.850385 3.255292 1.908065 11 O 3.835342 3.849266 4.802399 4.060491 2.864293 12 C 4.164516 4.127328 5.234519 4.043450 3.564532 13 C 5.676843 5.597076 6.740100 5.553755 4.981943 14 H 6.236337 6.134162 7.319430 5.951907 5.718653 15 H 6.106565 6.183388 7.118116 5.996646 5.227974 16 H 6.074992 5.838432 7.127066 6.106972 5.360423 17 C 4.032749 4.324312 5.030291 3.584156 3.552496 18 H 3.099250 3.530160 4.048570 2.542750 2.820371 19 H 4.587021 5.034741 5.493369 4.207756 3.856887 20 H 4.750607 4.978333 5.742655 4.121787 4.495130 21 C 3.967320 3.582078 5.051501 3.838908 3.828818 22 H 3.009305 2.560331 4.070146 2.895456 3.151509 23 H 4.675751 4.305337 5.744520 4.333728 4.713094 24 H 4.507670 3.933177 5.546764 4.591578 4.304837 6 7 8 9 10 6 C 0.000000 7 H 1.087187 0.000000 8 H 1.095793 1.777462 0.000000 9 H 1.094986 1.782320 1.782178 0.000000 10 H 2.705485 2.618744 3.084635 3.677413 0.000000 11 O 3.505363 3.228277 3.767577 4.521894 0.966345 12 C 4.187266 4.122837 4.100016 5.254583 1.955924 13 C 5.490044 5.221263 5.390266 6.574478 3.202263 14 H 6.215444 6.049344 5.964075 7.303817 4.069021 15 H 5.485950 5.037660 5.372033 6.565865 3.479913 16 H 6.030573 5.719492 6.096485 7.079775 3.486714 17 C 3.758723 3.824623 3.288709 4.816755 2.572519 18 H 3.018869 3.361283 2.461717 4.004031 2.455519 19 H 3.713981 3.533201 3.218135 4.766438 2.889119 20 H 4.706207 4.853380 4.095393 5.722027 3.585463 21 C 4.805047 5.011573 4.758258 5.764171 2.594275 22 H 4.245376 4.659101 4.229279 5.098045 2.464935 23 H 5.597944 5.862793 5.378340 6.557418 3.597091 24 H 5.413506 5.531763 5.544406 6.332656 2.937847 11 12 13 14 15 11 O 0.000000 12 C 1.420419 0.000000 13 C 2.347261 1.521876 0.000000 14 H 3.311548 2.165008 1.090458 0.000000 15 H 2.594964 2.155595 1.089946 1.771949 0.000000 16 H 2.587434 2.154678 1.089843 1.771807 1.766490 17 C 2.416544 1.529211 2.506267 2.769975 2.738379 18 H 2.712616 2.167064 3.458703 3.768108 3.742247 19 H 2.646420 2.161304 2.751900 3.127381 2.532849 20 H 3.366079 2.176227 2.765944 2.582420 3.095149 21 C 2.413980 1.528765 2.506803 2.765152 3.456363 22 H 2.698375 2.166477 3.458833 3.770587 4.294227 23 H 3.365132 2.176516 2.778409 2.590145 3.779804 24 H 2.652396 2.160513 2.741809 3.103336 3.737201 16 17 18 19 20 16 H 0.000000 17 C 3.455375 0.000000 18 H 4.293804 1.091935 0.000000 19 H 3.741238 1.090098 1.769870 0.000000 20 H 3.772520 1.090987 1.765531 1.772170 0.000000 21 C 2.743425 2.508109 2.733429 3.457263 2.784084 22 H 3.739432 2.744819 2.516128 3.733283 3.126980 23 H 3.120873 2.773291 3.092016 3.782583 2.603931 24 H 2.526841 3.457343 3.730986 4.292142 3.784885 21 22 23 24 21 C 0.000000 22 H 1.091987 0.000000 23 H 1.091146 1.766127 0.000000 24 H 1.089767 1.768609 1.772450 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513390 1.153831 0.178468 2 1 0 -2.096078 2.024788 -0.321817 3 1 0 -3.606648 1.210850 0.146380 4 1 0 -2.192345 1.152527 1.226986 5 8 0 -2.047158 0.013659 -0.497764 6 6 0 -2.534581 -1.187877 0.050822 7 1 0 -2.087554 -2.004703 -0.510372 8 1 0 -2.253843 -1.283592 1.105709 9 1 0 -3.625159 -1.240922 -0.031757 10 1 0 -0.210535 -0.232924 -0.952436 11 8 0 0.709257 -0.498111 -1.084655 12 6 0 1.482267 -0.006506 0.000872 13 6 0 2.902861 -0.491683 -0.249375 14 1 0 3.574241 -0.150911 0.539435 15 1 0 2.927088 -1.580843 -0.282934 16 1 0 3.264946 -0.112302 -1.204740 17 6 0 0.949425 -0.569975 1.318851 18 1 0 -0.069000 -0.219702 1.498965 19 1 0 0.937387 -1.659397 1.282392 20 1 0 1.567254 -0.255256 2.161165 21 6 0 1.433762 1.521346 0.021775 22 1 0 0.410028 1.867654 0.178217 23 1 0 2.052761 1.925837 0.824163 24 1 0 1.788609 1.919701 -0.928482 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034638 0.9357613 0.8690025 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3485267072 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3331416168 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 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(RwB97XD) = -388.745265938 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27961 -19.22125 -10.33934 -10.33610 -10.33128 Alpha occ. eigenvalues -- -10.26576 -10.26395 -10.25883 -1.16163 -1.10299 Alpha occ. eigenvalues -- -0.87933 -0.83782 -0.78218 -0.78041 -0.74987 Alpha occ. eigenvalues -- -0.65207 -0.58577 -0.58265 -0.58099 -0.56457 Alpha occ. eigenvalues -- -0.53063 -0.52925 -0.49760 -0.48926 -0.47813 Alpha occ. eigenvalues -- -0.47324 -0.45631 -0.44190 -0.42819 -0.42719 Alpha occ. eigenvalues -- -0.42119 -0.38588 -0.36332 -0.33858 Alpha virt. eigenvalues -- 0.02771 0.03676 0.03839 0.04215 0.05095 Alpha virt. eigenvalues -- 0.05266 0.05546 0.05925 0.06285 0.07068 Alpha virt. eigenvalues -- 0.07305 0.07877 0.08083 0.08706 0.08941 Alpha virt. eigenvalues -- 0.09890 0.10881 0.11383 0.11821 0.12150 Alpha virt. eigenvalues -- 0.12520 0.13099 0.13510 0.13646 0.13671 Alpha virt. eigenvalues -- 0.14284 0.14544 0.14983 0.15180 0.15698 Alpha virt. eigenvalues -- 0.16128 0.16260 0.16446 0.16930 0.17187 Alpha virt. eigenvalues -- 0.17792 0.18086 0.19157 0.19599 0.20515 Alpha virt. eigenvalues -- 0.20654 0.21113 0.21654 0.22548 0.22833 Alpha virt. eigenvalues -- 0.23656 0.24159 0.24809 0.25354 0.25851 Alpha virt. eigenvalues -- 0.26165 0.26538 0.27069 0.28257 0.28353 Alpha virt. eigenvalues -- 0.28732 0.29183 0.29428 0.30420 0.30592 Alpha virt. eigenvalues -- 0.30730 0.31022 0.31714 0.31791 0.32371 Alpha virt. eigenvalues -- 0.33073 0.33588 0.33746 0.34022 0.34485 Alpha virt. eigenvalues -- 0.34741 0.34824 0.35774 0.36239 0.36962 Alpha virt. eigenvalues -- 0.37303 0.37487 0.37922 0.38356 0.38561 Alpha virt. eigenvalues -- 0.39114 0.39162 0.39542 0.40379 0.40579 Alpha virt. eigenvalues -- 0.40969 0.41055 0.41408 0.41708 0.41848 Alpha virt. eigenvalues -- 0.42409 0.42495 0.42963 0.43253 0.44162 Alpha virt. eigenvalues -- 0.44340 0.44904 0.45277 0.45567 0.46080 Alpha virt. eigenvalues -- 0.46289 0.46860 0.47000 0.47334 0.47594 Alpha virt. eigenvalues -- 0.48280 0.48804 0.49273 0.49800 0.49852 Alpha virt. eigenvalues -- 0.50478 0.51415 0.51687 0.52375 0.53248 Alpha virt. eigenvalues -- 0.53479 0.53680 0.54190 0.54993 0.55750 Alpha virt. eigenvalues -- 0.55994 0.56781 0.57128 0.57257 0.57599 Alpha virt. eigenvalues -- 0.57951 0.58624 0.59193 0.59865 0.60174 Alpha virt. eigenvalues -- 0.61066 0.61467 0.61593 0.62567 0.62806 Alpha virt. eigenvalues -- 0.63279 0.64058 0.64933 0.65150 0.65976 Alpha virt. eigenvalues -- 0.66343 0.66589 0.67775 0.68918 0.70107 Alpha virt. eigenvalues -- 0.70629 0.71119 0.71972 0.72724 0.72902 Alpha virt. eigenvalues -- 0.73228 0.73919 0.74078 0.74612 0.75278 Alpha virt. eigenvalues -- 0.75695 0.75828 0.76551 0.76868 0.77618 Alpha virt. eigenvalues -- 0.78105 0.78318 0.79388 0.79756 0.80860 Alpha virt. eigenvalues -- 0.81396 0.82182 0.82526 0.82688 0.83339 Alpha virt. eigenvalues -- 0.84093 0.84816 0.84943 0.85198 0.86021 Alpha virt. eigenvalues -- 0.86915 0.87492 0.87617 0.88464 0.88956 Alpha virt. eigenvalues -- 0.89727 0.90074 0.90372 0.90964 0.91806 Alpha virt. eigenvalues -- 0.92031 0.92522 0.93130 0.93244 0.94028 Alpha virt. eigenvalues -- 0.94733 0.94849 0.95550 0.95921 0.96793 Alpha virt. eigenvalues -- 0.97576 0.98026 0.98622 0.98942 1.00271 Alpha virt. eigenvalues -- 1.00606 1.00817 1.01545 1.01764 1.03150 Alpha virt. eigenvalues -- 1.03701 1.04203 1.04380 1.05380 1.06041 Alpha virt. eigenvalues -- 1.06392 1.06719 1.06959 1.08058 1.08713 Alpha virt. eigenvalues -- 1.08876 1.09569 1.10427 1.11130 1.11746 Alpha virt. eigenvalues -- 1.12117 1.12715 1.13418 1.13830 1.14590 Alpha virt. eigenvalues -- 1.14697 1.15808 1.16868 1.17159 1.17741 Alpha virt. eigenvalues -- 1.18946 1.19221 1.19593 1.20418 1.20734 Alpha virt. eigenvalues -- 1.21644 1.21800 1.22094 1.22425 1.23498 Alpha virt. eigenvalues -- 1.23672 1.24692 1.25604 1.26174 1.26870 Alpha virt. eigenvalues -- 1.27833 1.28530 1.28981 1.29962 1.30131 Alpha virt. eigenvalues -- 1.30758 1.32120 1.32468 1.32971 1.34053 Alpha virt. eigenvalues -- 1.34328 1.34701 1.36117 1.36198 1.36803 Alpha virt. eigenvalues -- 1.37425 1.38468 1.38896 1.39957 1.40117 Alpha virt. eigenvalues -- 1.40752 1.41739 1.42517 1.43224 1.44426 Alpha virt. eigenvalues -- 1.44750 1.45042 1.45649 1.46209 1.47503 Alpha virt. eigenvalues -- 1.47818 1.48947 1.49116 1.49637 1.50410 Alpha virt. eigenvalues -- 1.51247 1.51870 1.52304 1.52916 1.53225 Alpha virt. eigenvalues -- 1.54671 1.55464 1.56266 1.56831 1.57590 Alpha virt. eigenvalues -- 1.57887 1.58606 1.58822 1.59285 1.60473 Alpha virt. eigenvalues -- 1.60705 1.61702 1.62752 1.63115 1.63432 Alpha virt. eigenvalues -- 1.63716 1.64421 1.64644 1.65427 1.65458 Alpha virt. eigenvalues -- 1.66170 1.66851 1.67283 1.67957 1.68853 Alpha virt. eigenvalues -- 1.69865 1.70648 1.70913 1.71392 1.72001 Alpha virt. eigenvalues -- 1.72445 1.72854 1.73220 1.73751 1.75655 Alpha virt. eigenvalues -- 1.76036 1.77141 1.78098 1.78426 1.79254 Alpha virt. eigenvalues -- 1.79918 1.80360 1.80786 1.81509 1.82168 Alpha virt. eigenvalues -- 1.82927 1.83697 1.85085 1.85787 1.86689 Alpha virt. eigenvalues -- 1.87355 1.88459 1.89353 1.89902 1.90595 Alpha virt. eigenvalues -- 1.91869 1.92057 1.93079 1.93802 1.94203 Alpha virt. eigenvalues -- 1.95462 1.96836 1.97577 1.98426 2.00159 Alpha virt. eigenvalues -- 2.01029 2.01359 2.02674 2.03057 2.03810 Alpha virt. eigenvalues -- 2.04898 2.05671 2.06159 2.06328 2.07532 Alpha virt. eigenvalues -- 2.08197 2.08573 2.10579 2.12070 2.12241 Alpha virt. eigenvalues -- 2.12528 2.13281 2.14282 2.14985 2.17750 Alpha virt. eigenvalues -- 2.17915 2.18281 2.19394 2.19841 2.21730 Alpha virt. eigenvalues -- 2.22772 2.23670 2.24287 2.25573 2.26466 Alpha virt. eigenvalues -- 2.27511 2.28604 2.29161 2.31433 2.32160 Alpha virt. eigenvalues -- 2.32784 2.33755 2.35067 2.36813 2.37695 Alpha virt. eigenvalues -- 2.38954 2.40398 2.42578 2.43565 2.46070 Alpha virt. eigenvalues -- 2.47716 2.49310 2.52058 2.55568 2.56862 Alpha virt. eigenvalues -- 2.58279 2.58859 2.60517 2.63196 2.64654 Alpha virt. eigenvalues -- 2.66736 2.68672 2.68869 2.71399 2.74233 Alpha virt. eigenvalues -- 2.75438 2.77803 2.80453 2.83213 2.85573 Alpha virt. eigenvalues -- 2.86700 2.90643 2.91000 2.91856 2.95159 Alpha virt. eigenvalues -- 2.97576 3.01116 3.03151 3.04791 3.05697 Alpha virt. eigenvalues -- 3.07651 3.08838 3.10513 3.11604 3.13186 Alpha virt. eigenvalues -- 3.14268 3.15658 3.19317 3.22919 3.24786 Alpha virt. eigenvalues -- 3.28226 3.29025 3.29543 3.30911 3.32149 Alpha virt. eigenvalues -- 3.33393 3.33750 3.35870 3.37017 3.38239 Alpha virt. eigenvalues -- 3.39370 3.40891 3.41776 3.42709 3.43903 Alpha virt. eigenvalues -- 3.45305 3.45472 3.46800 3.48010 3.49765 Alpha virt. eigenvalues -- 3.51074 3.51672 3.52625 3.54090 3.54137 Alpha virt. eigenvalues -- 3.55372 3.56549 3.56754 3.58137 3.58491 Alpha virt. eigenvalues -- 3.59392 3.60055 3.60845 3.61495 3.62462 Alpha virt. eigenvalues -- 3.64417 3.64993 3.65557 3.66670 3.67927 Alpha virt. eigenvalues -- 3.68509 3.68928 3.70294 3.71101 3.71787 Alpha virt. eigenvalues -- 3.72357 3.72862 3.75754 3.76607 3.77617 Alpha virt. eigenvalues -- 3.78658 3.79230 3.80330 3.81115 3.82106 Alpha virt. eigenvalues -- 3.83608 3.83705 3.85117 3.86717 3.87344 Alpha virt. eigenvalues -- 3.88664 3.90690 3.91047 3.91548 3.92842 Alpha virt. eigenvalues -- 3.93357 3.94490 3.94979 3.97695 3.97892 Alpha virt. eigenvalues -- 3.98764 4.00846 4.02049 4.02511 4.04119 Alpha virt. eigenvalues -- 4.04592 4.05139 4.05701 4.06022 4.07410 Alpha virt. eigenvalues -- 4.07807 4.09012 4.09488 4.12273 4.12751 Alpha virt. eigenvalues -- 4.13945 4.14173 4.15978 4.16254 4.17271 Alpha virt. eigenvalues -- 4.18291 4.19183 4.20370 4.21810 4.23538 Alpha virt. eigenvalues -- 4.25095 4.26549 4.28055 4.29257 4.30862 Alpha virt. eigenvalues -- 4.31626 4.33829 4.35743 4.36932 4.37923 Alpha virt. eigenvalues -- 4.39161 4.40499 4.42189 4.42461 4.44616 Alpha virt. eigenvalues -- 4.45089 4.45930 4.46998 4.47737 4.48806 Alpha virt. eigenvalues -- 4.50444 4.52334 4.53230 4.55181 4.56101 Alpha virt. eigenvalues -- 4.57346 4.58316 4.58738 4.59923 4.60719 Alpha virt. eigenvalues -- 4.61910 4.64864 4.65383 4.66169 4.66820 Alpha virt. eigenvalues -- 4.67672 4.68322 4.69795 4.70746 4.72438 Alpha virt. eigenvalues -- 4.74803 4.75715 4.77146 4.79050 4.80497 Alpha virt. eigenvalues -- 4.81217 4.81610 4.83301 4.83686 4.85424 Alpha virt. eigenvalues -- 4.86691 4.88285 4.88799 4.91413 4.91840 Alpha virt. eigenvalues -- 4.92968 4.94265 4.96275 4.96852 5.00251 Alpha virt. eigenvalues -- 5.01038 5.02361 5.06156 5.06752 5.08254 Alpha virt. eigenvalues -- 5.09928 5.11015 5.11302 5.12896 5.13118 Alpha virt. eigenvalues -- 5.14938 5.15555 5.16216 5.17367 5.18713 Alpha virt. eigenvalues -- 5.18795 5.21601 5.23475 5.25256 5.25964 Alpha virt. eigenvalues -- 5.26796 5.29176 5.30559 5.31662 5.32282 Alpha virt. eigenvalues -- 5.34576 5.35755 5.36464 5.36881 5.39645 Alpha virt. eigenvalues -- 5.40087 5.41125 5.42766 5.44256 5.47259 Alpha virt. eigenvalues -- 5.48446 5.49930 5.51081 5.52408 5.53867 Alpha virt. eigenvalues -- 5.56783 5.57941 5.59617 5.61170 5.65503 Alpha virt. eigenvalues -- 5.66608 5.68455 5.68714 5.73202 5.82600 Alpha virt. eigenvalues -- 5.83422 5.84147 5.84481 5.84786 5.86234 Alpha virt. eigenvalues -- 5.87805 5.91410 5.92787 5.94732 5.98580 Alpha virt. eigenvalues -- 6.01061 6.03362 6.04304 6.07364 6.10017 Alpha virt. eigenvalues -- 6.12278 6.14755 6.18156 6.27204 6.43490 Alpha virt. eigenvalues -- 6.51655 6.53946 6.54333 6.57268 6.58103 Alpha virt. eigenvalues -- 6.59667 6.63452 6.66925 6.69591 6.73140 Alpha virt. eigenvalues -- 6.74913 6.75902 6.79941 6.84381 6.87853 Alpha virt. eigenvalues -- 6.89309 6.97486 7.05851 7.13657 7.15963 Alpha virt. eigenvalues -- 7.23337 7.30294 7.31569 7.34973 7.38281 Alpha virt. eigenvalues -- 7.42764 7.47730 7.54993 7.62939 7.78000 Alpha virt. eigenvalues -- 7.91158 7.99603 8.05206 8.47216 15.50388 Alpha virt. eigenvalues -- 17.03208 17.41728 17.59524 17.79813 17.98797 Alpha virt. eigenvalues -- 18.23555 19.32632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549958 0.302376 0.484892 0.315142 0.011528 0.031012 2 H 0.302376 0.357756 -0.031546 0.000993 0.066628 -0.004937 3 H 0.484892 -0.031546 0.442448 -0.005931 -0.100139 0.010985 4 H 0.315142 0.000993 -0.005931 0.323245 0.012794 -0.003469 5 O 0.011528 0.066628 -0.100139 0.012794 8.462783 0.068986 6 C 0.031012 -0.004937 0.010985 -0.003469 0.068986 5.472608 7 H 0.004247 -0.001285 0.002810 0.000279 0.002740 0.368550 8 H -0.004190 -0.003114 -0.000230 0.002105 -0.003055 0.326891 9 H -0.000470 0.005308 -0.002732 -0.003851 -0.026047 0.431916 10 H 0.002187 0.001504 0.002559 -0.006005 -0.034431 0.003215 11 O 0.011623 -0.001602 0.002636 0.001382 -0.139593 0.007739 12 C -0.008328 0.009829 -0.005142 -0.002922 0.015781 -0.007812 13 C -0.000049 -0.000046 -0.000010 0.000817 0.002726 -0.000121 14 H 0.000147 0.000011 0.000004 0.000107 -0.000471 0.000161 15 H 0.000154 -0.000072 0.000007 0.000100 0.001070 -0.000066 16 H -0.000193 0.000022 -0.000007 -0.000002 0.000719 0.000111 17 C -0.006748 -0.002042 -0.000264 0.002375 0.002213 -0.006339 18 H -0.010526 0.002980 0.000415 0.001024 0.010211 0.006095 19 H -0.000921 0.000057 -0.000152 -0.001019 -0.005465 0.002271 20 H 0.001914 0.000152 0.000119 -0.000958 -0.004047 0.000281 21 C -0.003251 -0.013404 0.002939 0.003126 -0.010350 -0.000573 22 H 0.013255 -0.008501 0.001571 0.001426 0.007515 0.000390 23 H -0.001930 -0.001497 0.000088 0.000133 0.000227 -0.000109 24 H 0.000713 -0.000572 0.000109 -0.000492 -0.002857 -0.000220 7 8 9 10 11 12 1 C 0.004247 -0.004190 -0.000470 0.002187 0.011623 -0.008328 2 H -0.001285 -0.003114 0.005308 0.001504 -0.001602 0.009829 3 H 0.002810 -0.000230 -0.002732 0.002559 0.002636 -0.005142 4 H 0.000279 0.002105 -0.003851 -0.006005 0.001382 -0.002922 5 O 0.002740 -0.003055 -0.026047 -0.034431 -0.139593 0.015781 6 C 0.368550 0.326891 0.431916 0.003215 0.007739 -0.007812 7 H 0.339941 0.002594 -0.015315 0.006530 0.016538 0.001320 8 H 0.002594 0.337160 -0.007036 -0.003721 -0.008426 0.003396 9 H -0.015315 -0.007036 0.405981 -0.000306 -0.000612 0.001077 10 H 0.006530 -0.003721 -0.000306 0.685930 -0.138391 0.134561 11 O 0.016538 -0.008426 -0.000612 -0.138391 9.625401 -0.629165 12 C 0.001320 0.003396 0.001077 0.134561 -0.629165 5.387903 13 C 0.000192 0.001481 -0.000421 -0.056047 0.020269 -0.752022 14 H -0.000030 0.000100 -0.000006 -0.002397 0.003130 -0.071151 15 H -0.000151 0.000268 -0.000035 -0.005563 0.011679 -0.064030 16 H -0.000052 -0.000027 -0.000017 -0.006739 0.021997 -0.076302 17 C -0.001301 0.001331 -0.000478 -0.006665 0.080985 -0.077198 18 H 0.007026 -0.021597 0.003185 -0.005610 0.025486 -0.005183 19 H -0.002499 -0.000484 0.000859 0.021555 -0.008613 -0.003169 20 H 0.000183 0.001328 0.000006 -0.001640 0.000925 -0.014618 21 C -0.001956 0.005858 -0.000991 0.011512 0.124828 -0.180111 22 H -0.000632 0.002854 -0.001279 -0.009388 0.016411 -0.054597 23 H 0.000018 0.000030 0.000005 -0.002767 0.002083 0.001614 24 H -0.000031 0.000026 0.000042 0.016044 -0.016634 0.013298 13 14 15 16 17 18 1 C -0.000049 0.000147 0.000154 -0.000193 -0.006748 -0.010526 2 H -0.000046 0.000011 -0.000072 0.000022 -0.002042 0.002980 3 H -0.000010 0.000004 0.000007 -0.000007 -0.000264 0.000415 4 H 0.000817 0.000107 0.000100 -0.000002 0.002375 0.001024 5 O 0.002726 -0.000471 0.001070 0.000719 0.002213 0.010211 6 C -0.000121 0.000161 -0.000066 0.000111 -0.006339 0.006095 7 H 0.000192 -0.000030 -0.000151 -0.000052 -0.001301 0.007026 8 H 0.001481 0.000100 0.000268 -0.000027 0.001331 -0.021597 9 H -0.000421 -0.000006 -0.000035 -0.000017 -0.000478 0.003185 10 H -0.056047 -0.002397 -0.005563 -0.006739 -0.006665 -0.005610 11 O 0.020269 0.003130 0.011679 0.021997 0.080985 0.025486 12 C -0.752022 -0.071151 -0.064030 -0.076302 -0.077198 -0.005183 13 C 7.159484 0.446544 0.461437 0.476199 -0.052815 0.024478 14 H 0.446544 0.339845 0.012707 0.011557 -0.012440 0.001954 15 H 0.461437 0.012707 0.347837 0.015808 -0.030302 -0.000869 16 H 0.476199 0.011557 0.015808 0.353535 0.003026 0.003620 17 C -0.052815 -0.012440 -0.030302 0.003026 6.485975 0.187753 18 H 0.024478 0.001954 -0.000869 0.003620 0.187753 0.532831 19 H -0.101927 -0.006629 -0.020045 -0.007588 0.463949 -0.019074 20 H 0.006121 -0.000299 0.000270 0.001100 0.437485 -0.085935 21 C -0.068115 -0.008182 0.005552 -0.032089 -0.020025 -0.098879 22 H 0.047123 0.002904 0.004234 0.001731 -0.055837 -0.028102 23 H -0.030694 -0.001662 -0.000637 -0.004986 0.000343 -0.002996 24 H -0.074959 -0.005956 -0.004953 -0.015686 0.009735 -0.002223 19 20 21 22 23 24 1 C -0.000921 0.001914 -0.003251 0.013255 -0.001930 0.000713 2 H 0.000057 0.000152 -0.013404 -0.008501 -0.001497 -0.000572 3 H -0.000152 0.000119 0.002939 0.001571 0.000088 0.000109 4 H -0.001019 -0.000958 0.003126 0.001426 0.000133 -0.000492 5 O -0.005465 -0.004047 -0.010350 0.007515 0.000227 -0.002857 6 C 0.002271 0.000281 -0.000573 0.000390 -0.000109 -0.000220 7 H -0.002499 0.000183 -0.001956 -0.000632 0.000018 -0.000031 8 H -0.000484 0.001328 0.005858 0.002854 0.000030 0.000026 9 H 0.000859 0.000006 -0.000991 -0.001279 0.000005 0.000042 10 H 0.021555 -0.001640 0.011512 -0.009388 -0.002767 0.016044 11 O -0.008613 0.000925 0.124828 0.016411 0.002083 -0.016634 12 C -0.003169 -0.014618 -0.180111 -0.054597 0.001614 0.013298 13 C -0.101927 0.006121 -0.068115 0.047123 -0.030694 -0.074959 14 H -0.006629 -0.000299 -0.008182 0.002904 -0.001662 -0.005956 15 H -0.020045 0.000270 0.005552 0.004234 -0.000637 -0.004953 16 H -0.007588 0.001100 -0.032089 0.001731 -0.004986 -0.015686 17 C 0.463949 0.437485 -0.020025 -0.055837 0.000343 0.009735 18 H -0.019074 -0.085935 -0.098879 -0.028102 -0.002996 -0.002223 19 H 0.444796 -0.032382 0.016562 -0.005740 0.004120 0.005892 20 H -0.032382 0.506441 0.017660 0.001883 -0.007942 0.000953 21 C 0.016562 0.017660 6.555383 0.272227 0.435606 0.458400 22 H -0.005740 0.001883 0.272227 0.409503 -0.027726 -0.025264 23 H 0.004120 -0.007942 0.435606 -0.027726 0.367876 0.011526 24 H 0.005892 0.000953 0.458400 -0.025264 0.011526 0.383369 Mulliken charges: 1 1 C -0.692541 2 H 0.321003 3 H 0.194570 4 H 0.359601 5 O -0.339466 6 C -0.707563 7 H 0.270286 8 H 0.366457 9 H 0.211219 10 H 0.394074 11 O -1.030076 12 C 2.382971 13 C -1.509646 14 H 0.290052 15 H 0.265602 16 H 0.254262 17 C -1.402717 18 H 0.473935 19 H 0.255646 20 H 0.171000 21 C -1.471724 22 H 0.434038 23 H 0.259278 24 H 0.249738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182633 5 O -0.339466 6 C 0.140400 11 O -0.636002 12 C 2.382971 13 C -0.699730 17 C -0.502135 21 C -0.528670 Electronic spatial extent (au): = 1500.4545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1001 Y= 0.7528 Z= 2.1957 Tot= 3.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2790 YY= -51.4698 ZZ= -56.7460 XY= 0.9496 XZ= 0.2332 YZ= -1.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5526 YY= 0.3618 ZZ= -4.9144 XY= 0.9496 XZ= 0.2332 YZ= -1.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.6207 YYY= -3.9886 ZZZ= -2.3405 XYY= -10.2208 XXY= 0.1990 XXZ= 1.9667 XZZ= -2.2310 YZZ= 2.0329 YYZ= -2.8702 XYZ= -1.5652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1360.3918 YYYY= -372.1677 ZZZZ= -244.0791 XXXY= 3.5310 XXXZ= 0.2226 YYYX= -5.0383 YYYZ= 0.0388 ZZZX= 3.8709 ZZZY= 1.0390 XXYY= -285.0310 XXZZ= -276.5406 YYZZ= -103.1207 XXYZ= 2.5429 YYXZ= 3.3076 ZZXY= 4.9650 N-N= 4.263331416168D+02 E-N=-1.759094266545D+03 KE= 3.863307532522D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000622 -0.000000926 -0.000005585 2 1 -0.000001583 -0.000006549 0.000002074 3 1 0.000003861 -0.000000863 -0.000000202 4 1 -0.000000275 0.000001177 -0.000000999 5 8 0.000004443 0.000011699 -0.000001586 6 6 -0.000008889 0.000003037 0.000001324 7 1 0.000001146 -0.000003293 0.000000720 8 1 0.000000117 -0.000001450 0.000000929 9 1 0.000001494 -0.000002789 0.000001997 10 1 0.000013183 -0.000001115 0.000002655 11 8 -0.000014816 -0.000002651 -0.000006536 12 6 -0.000006454 -0.000000025 -0.000004896 13 6 0.000002608 0.000000890 -0.000000081 14 1 0.000003927 0.000000923 0.000004393 15 1 0.000000281 -0.000004614 0.000000388 16 1 -0.000000612 0.000000799 -0.000001217 17 6 0.000005830 -0.000000156 -0.000004033 18 1 -0.000009236 0.000002698 0.000003533 19 1 -0.000000616 -0.000000782 0.000000291 20 1 0.000001837 0.000000756 0.000008235 21 6 0.000002692 0.000001048 -0.000004414 22 1 -0.000000617 -0.000000985 0.000000142 23 1 0.000002069 0.000003148 0.000002882 24 1 -0.000001011 0.000000026 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014816 RMS 0.000004157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013558 RMS 0.000002965 Search for a local minimum. Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00380 0.00385 0.00477 0.01412 Eigenvalues --- 0.01422 0.01474 0.01587 0.01623 0.02362 Eigenvalues --- 0.04546 0.05034 0.05555 0.05558 0.05660 Eigenvalues --- 0.05663 0.05672 0.05766 0.05949 0.06552 Eigenvalues --- 0.07726 0.07727 0.08112 0.08125 0.12355 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16477 0.19807 0.29496 Eigenvalues --- 0.29538 0.30187 0.34065 0.34152 0.34217 Eigenvalues --- 0.34243 0.34584 0.34590 0.34681 0.34699 Eigenvalues --- 0.34760 0.34801 0.34819 0.34831 0.34840 Eigenvalues --- 0.35085 0.35140 0.42397 0.44334 0.44766 Eigenvalues --- 0.54128 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009097 RMS(Int)= 0.00000000 Iteration 2 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 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R2 2.06965 0.00000 0.00000 -0.00001 -0.00001 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65549 -0.00001 0.00000 -0.00002 -0.00002 2.65547 R5 2.66057 0.00001 0.00000 0.00002 0.00002 2.66059 R6 3.60572 0.00000 0.00000 -0.00002 -0.00002 3.60570 R7 2.05449 0.00000 0.00000 0.00001 0.00001 2.05449 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82613 -0.00001 0.00000 -0.00003 -0.00003 1.82610 R11 2.68420 0.00001 0.00000 0.00001 0.00001 2.68421 R12 2.87593 0.00001 0.00000 0.00002 0.00002 2.87595 R13 2.88979 0.00001 0.00000 0.00002 0.00002 2.88981 R14 2.88895 0.00000 0.00000 0.00001 0.00001 2.88896 R15 2.06067 0.00001 0.00000 0.00002 0.00002 2.06068 R16 2.05970 0.00000 0.00000 0.00001 0.00001 2.05971 R17 2.05950 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06346 0.00001 0.00000 0.00003 0.00003 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06167 0.00001 0.00000 0.00002 0.00002 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06197 0.00000 0.00000 0.00001 0.00001 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90480 0.00000 0.00000 0.00001 0.00001 1.90481 A2 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A3 1.87662 0.00000 0.00000 -0.00001 -0.00001 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94125 0.00000 0.00000 0.00001 0.00001 1.94126 A7 1.97151 0.00000 0.00000 -0.00001 -0.00001 1.97149 A8 2.13991 0.00000 0.00000 -0.00001 -0.00001 2.13991 A9 1.89210 0.00000 0.00000 0.00001 0.00001 1.89211 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93560 0.00000 0.00000 0.00003 0.00003 1.93563 A13 1.90281 0.00000 0.00000 -0.00002 -0.00002 1.90279 A14 1.91155 0.00000 0.00000 -0.00001 -0.00001 1.91154 A15 1.90026 0.00000 0.00000 -0.00001 -0.00001 1.90025 A16 1.89489 -0.00001 0.00000 -0.00006 -0.00006 1.89484 A17 1.84626 0.00000 0.00000 0.00001 0.00001 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91673 0.00000 0.00000 0.00001 0.00001 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92888 0.00000 0.00000 -0.00001 -0.00001 1.92887 A22 1.92347 0.00000 0.00000 -0.00001 -0.00001 1.92346 A23 1.93493 0.00000 0.00000 0.00001 0.00001 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92122 0.00000 0.00000 -0.00002 -0.00002 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92725 0.00000 0.00000 0.00001 0.00001 1.92726 A30 1.92119 0.00000 0.00000 -0.00001 -0.00001 1.92117 A31 1.94100 0.00001 0.00000 0.00004 0.00004 1.94103 A32 1.89210 0.00000 0.00000 -0.00001 -0.00001 1.89208 A33 1.88419 0.00000 0.00000 -0.00001 -0.00001 1.88418 A34 1.89691 0.00000 0.00000 -0.00001 -0.00001 1.89690 A35 1.92693 0.00000 0.00000 -0.00002 -0.00002 1.92691 A36 1.94179 0.00000 0.00000 0.00002 0.00002 1.94180 A37 1.92098 0.00000 0.00000 0.00001 0.00001 1.92099 A38 1.88485 0.00000 0.00000 -0.00001 -0.00001 1.88485 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03301 0.00000 0.00000 -0.00002 -0.00002 3.03299 A42 2.99438 0.00000 0.00000 -0.00002 -0.00002 2.99436 D1 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83747 D3 -1.04684 0.00000 0.00000 0.00001 0.00001 -1.04684 D4 2.92030 0.00000 0.00000 0.00001 0.00001 2.92030 D5 1.06821 0.00000 0.00000 0.00001 0.00001 1.06822 D6 -1.24783 0.00000 0.00000 0.00001 0.00001 -1.24783 D7 -3.10092 0.00000 0.00000 0.00001 0.00001 -3.10090 D8 -1.02169 0.00000 0.00000 -0.00001 -0.00001 -1.02169 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67017 0.00000 0.00000 0.00001 0.00001 -0.67016 D11 1.40907 0.00000 0.00000 -0.00001 -0.00001 1.40905 D12 -2.75744 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62161 0.00000 0.00000 -0.00008 -0.00008 0.62153 D14 -1.68686 0.00000 0.00000 -0.00006 -0.00006 -1.68691 D15 3.11380 0.00000 0.00000 -0.00002 -0.00002 3.11378 D16 1.03191 0.00000 0.00000 -0.00002 -0.00002 1.03188 D17 -1.08763 0.00000 0.00000 -0.00002 -0.00002 -1.08765 D18 3.13418 0.00000 0.00000 0.00005 0.00005 3.13423 D19 -1.04817 0.00000 0.00000 0.00005 0.00005 -1.04812 D20 1.03424 0.00000 0.00000 0.00005 0.00005 1.03428 D21 -1.07274 0.00000 0.00000 0.00005 0.00005 -1.07268 D22 1.02809 0.00000 0.00000 0.00006 0.00006 1.02815 D23 3.11050 0.00000 0.00000 0.00005 0.00005 3.11055 D24 1.06046 0.00000 0.00000 0.00003 0.00003 1.06049 D25 -3.12190 0.00000 0.00000 0.00004 0.00004 -3.12186 D26 -1.03949 0.00000 0.00000 0.00004 0.00004 -1.03945 D27 -1.11252 0.00000 0.00000 -0.00003 -0.00003 -1.11255 D28 0.97596 0.00000 0.00000 -0.00005 -0.00005 0.97591 D29 3.07929 0.00000 0.00000 -0.00005 -0.00005 3.07924 D30 3.13935 0.00000 0.00000 -0.00005 -0.00005 3.13930 D31 -1.05536 0.00000 0.00000 -0.00006 -0.00006 -1.05542 D32 1.04797 0.00000 0.00000 -0.00006 -0.00006 1.04791 D33 1.00298 0.00000 0.00000 -0.00003 -0.00003 1.00295 D34 3.09146 0.00000 0.00000 -0.00004 -0.00004 3.09141 D35 -1.08840 0.00000 0.00000 -0.00004 -0.00004 -1.08844 D36 1.08823 0.00000 0.00000 0.00006 0.00006 1.08829 D37 -3.10244 0.00000 0.00000 0.00004 0.00004 -3.10240 D38 -0.99791 0.00000 0.00000 0.00007 0.00007 -0.99784 D39 3.11861 0.00000 0.00000 0.00007 0.00007 3.11868 D40 -1.07206 0.00000 0.00000 0.00006 0.00006 -1.07200 D41 1.03248 0.00000 0.00000 0.00008 0.00008 1.03256 D42 -1.02882 0.00000 0.00000 0.00006 0.00006 -1.02876 D43 1.06370 0.00000 0.00000 0.00005 0.00005 1.06374 D44 -3.11495 0.00000 0.00000 0.00007 0.00007 -3.11488 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.908945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513291 1.153801 0.178553 2 1 0 -2.095971 2.024760 -0.321699 3 1 0 -3.606543 1.210844 0.146500 4 1 0 -2.192216 1.152440 1.227061 5 8 0 -2.047109 0.013664 -0.497752 6 6 0 -2.534561 -1.187889 0.050794 7 1 0 -2.087566 -2.004711 -0.510440 8 1 0 -2.253795 -1.283671 1.105668 9 1 0 -3.625140 -1.240926 -0.031746 10 1 0 -0.210513 -0.232930 -0.952479 11 8 0 0.709259 -0.498136 -1.084707 12 6 0 1.482236 -0.006499 0.000837 13 6 0 2.902851 -0.491687 -0.249326 14 1 0 3.574198 -0.150929 0.539531 15 1 0 2.927075 -1.580853 -0.282902 16 1 0 3.264985 -0.112289 -1.204669 17 6 0 0.949330 -0.569920 1.318824 18 1 0 -0.069101 -0.219606 1.498914 19 1 0 0.937241 -1.659343 1.282370 20 1 0 1.567138 -0.255234 2.161181 21 6 0 1.433748 1.521361 0.021700 22 1 0 0.410013 1.867664 0.178154 23 1 0 2.052757 1.925885 0.824074 24 1 0 1.788570 1.919697 -0.928573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087647 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096567 1.780129 1.780827 0.000000 5 O 1.405214 2.019379 2.068849 2.071919 0.000000 6 C 2.345269 3.263775 2.629112 2.641580 1.407921 7 H 3.260697 4.033897 3.616442 3.605199 2.018819 8 H 2.620716 3.606661 2.995420 2.439911 2.072861 9 H 2.648613 3.617615 2.458312 3.060404 2.069140 10 H 2.916341 3.008322 3.850358 3.255271 1.908054 11 O 3.835303 3.849221 4.802356 4.060446 2.864265 12 C 4.164386 4.127179 5.234387 4.043310 3.564445 13 C 5.676734 5.596961 6.739993 5.553610 4.981887 14 H 6.236197 6.134016 7.319285 5.951722 5.718578 15 H 6.106460 6.183280 7.118014 5.996501 5.227920 16 H 6.074928 5.838361 7.127007 6.106872 5.360404 17 C 4.032515 4.324065 5.030054 3.583888 3.552346 18 H 3.098978 3.529874 4.048297 2.542446 2.820213 19 H 4.586759 5.034484 5.493100 4.207456 3.856699 20 H 4.750378 4.978095 5.742412 4.121513 4.494998 21 C 3.967218 3.581934 5.051389 3.838829 3.828752 22 H 3.009204 2.560174 4.070029 2.895401 3.151446 23 H 4.675639 4.305173 5.744394 4.333637 4.713036 24 H 4.507586 3.933064 5.546665 4.591524 4.304765 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094983 1.782316 1.782169 0.000000 10 H 2.705496 2.618766 3.084644 3.677430 0.000000 11 O 3.505352 3.228278 3.767558 4.521889 0.966332 12 C 4.187223 4.122831 4.099969 5.254538 1.955883 13 C 5.490012 5.221272 5.390199 6.574449 3.202251 14 H 6.215391 6.049340 5.963985 7.303761 4.069011 15 H 5.485914 5.037664 5.371951 6.565833 3.479898 16 H 6.030575 5.719529 6.096451 7.079787 3.486722 17 C 3.758628 3.824601 3.288599 4.816645 2.572472 18 H 3.018794 3.361294 2.461658 4.003927 2.455504 19 H 3.713820 3.533115 3.217928 4.766266 2.889038 20 H 4.706115 4.853358 4.095279 5.721911 3.585445 21 C 4.805035 5.011587 4.758273 5.764151 2.594254 22 H 4.245367 4.659114 4.229310 5.098025 2.464929 23 H 5.597950 5.862830 5.378376 6.557411 3.597083 24 H 5.413475 5.531748 5.544404 6.332622 2.937806 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311582 2.165030 1.090466 0.000000 15 H 2.594972 2.155612 1.089953 1.771961 0.000000 16 H 2.587470 2.154676 1.089845 1.771818 1.766498 17 C 2.416557 1.529222 2.506284 2.769979 2.738428 18 H 2.712659 2.167094 3.458739 3.768124 3.742317 19 H 2.646399 2.161305 2.751934 3.127406 2.532919 20 H 3.366117 2.176272 2.765968 2.582425 3.095195 21 C 2.413999 1.528771 2.506807 2.765182 3.456377 22 H 2.698402 2.166469 3.458832 3.770593 4.294234 23 H 3.365161 2.176538 2.778399 2.590155 3.779820 24 H 2.652397 2.160527 2.741856 3.103432 3.737237 16 17 18 19 20 16 H 0.000000 17 C 3.455387 0.000000 18 H 4.293833 1.091950 0.000000 19 H 3.741273 1.090100 1.769875 0.000000 20 H 3.772540 1.090999 1.765544 1.772174 0.000000 21 C 2.743396 2.508116 2.733438 3.457266 2.784144 22 H 3.739422 2.744778 2.516079 3.733234 3.126984 23 H 3.120809 2.773332 3.092058 3.782627 2.604027 24 H 2.526856 3.457356 3.730986 4.292151 3.784962 21 22 23 24 21 C 0.000000 22 H 1.091987 0.000000 23 H 1.091153 1.766128 0.000000 24 H 1.089766 1.768607 1.772457 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513279 1.153834 0.178559 2 1 0 -2.095948 2.024787 -0.321692 3 1 0 -3.606530 1.210892 0.146506 4 1 0 -2.192204 1.152469 1.227067 5 8 0 -2.047112 0.013690 -0.497746 6 6 0 -2.534580 -1.187856 0.050800 7 1 0 -2.087595 -2.004683 -0.510434 8 1 0 -2.253815 -1.283642 1.105675 9 1 0 -3.625160 -1.240879 -0.031740 10 1 0 -0.210519 -0.232927 -0.952473 11 8 0 0.709249 -0.498146 -1.084700 12 6 0 1.482233 -0.006518 0.000844 13 6 0 2.902842 -0.491725 -0.249320 14 1 0 3.574193 -0.150977 0.539537 15 1 0 2.927052 -1.580892 -0.282895 16 1 0 3.264980 -0.112333 -1.204663 17 6 0 0.949320 -0.569933 1.318830 18 1 0 -0.069107 -0.219606 1.498920 19 1 0 0.937216 -1.659356 1.282376 20 1 0 1.567132 -0.255255 2.161187 21 6 0 1.433765 1.521342 0.021707 22 1 0 0.410035 1.867658 0.178160 23 1 0 2.052779 1.925857 0.824080 24 1 0 1.788592 1.919674 -0.928567 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034561 0.9357913 0.8690294 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3504888803 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3351032356 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000148 -0.000000643 -0.000002238 2 1 0.000000041 0.000000504 -0.000000419 3 1 0.000000151 0.000000382 -0.000000061 4 1 -0.000000045 0.000000885 -0.000000155 5 8 -0.000000288 -0.000001283 0.000000164 6 6 -0.000001329 -0.000000665 0.000000212 7 1 0.000000246 -0.000000377 0.000000732 8 1 0.000000296 0.000000640 0.000000285 9 1 0.000000467 0.000001090 -0.000000151 10 1 -0.000000733 -0.000000065 0.000000332 11 8 0.000000254 -0.000000280 0.000000659 12 6 0.000001217 0.000000248 0.000001286 13 6 0.000000243 -0.000000452 0.000000678 14 1 -0.000000566 -0.000000181 0.000000246 15 1 -0.000000104 -0.000000433 0.000000682 16 1 0.000000062 -0.000000475 0.000000044 17 6 0.000000693 0.000000954 -0.000000940 18 1 0.000000177 0.000000434 0.000000770 19 1 -0.000000268 -0.000000181 0.000000664 20 1 -0.000000465 0.000000559 0.000000227 21 6 0.000000232 -0.000000045 -0.000001619 22 1 -0.000000050 0.000000304 -0.000000338 23 1 -0.000000160 -0.000000309 -0.000000586 24 1 0.000000077 -0.000000611 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004355 RMS 0.000000641 Search for a local minimum. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.06D-09 DEPred=-1.91D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.19D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00365 0.00384 0.00467 0.01408 Eigenvalues --- 0.01462 0.01483 0.01587 0.01622 0.02363 Eigenvalues --- 0.04547 0.05049 0.05536 0.05559 0.05660 Eigenvalues --- 0.05663 0.05690 0.05767 0.05999 0.06550 Eigenvalues --- 0.07723 0.07741 0.08085 0.08125 0.12271 Eigenvalues --- 0.15363 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16465 0.18801 0.19687 0.29525 Eigenvalues --- 0.29660 0.30243 0.33911 0.34099 0.34153 Eigenvalues --- 0.34235 0.34475 0.34604 0.34671 0.34690 Eigenvalues --- 0.34749 0.34808 0.34826 0.34838 0.34957 Eigenvalues --- 0.35104 0.35271 0.42245 0.44386 0.44785 Eigenvalues --- 0.54700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.54349563D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91227 0.08773 Iteration 1 RMS(Cart)= 0.00017561 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 0.00000 -0.00001 0.00000 2.05535 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60570 0.00000 0.00000 0.00000 0.00000 3.60570 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82610 0.00000 0.00000 -0.00001 0.00000 1.82610 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68422 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06069 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05972 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00001 0.00001 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00001 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90544 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13991 0.00000 0.00000 0.00000 0.00000 2.13991 A9 1.89211 0.00000 0.00000 0.00001 0.00001 1.89212 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87310 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93563 0.00000 0.00000 0.00000 0.00000 1.93563 A13 1.90279 0.00000 0.00000 -0.00001 0.00000 1.90279 A14 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89484 0.00000 0.00000 0.00001 0.00001 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92783 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92886 A22 1.92346 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 -0.00001 0.00000 1.92119 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00001 0.00001 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94103 0.00000 0.00000 0.00001 0.00001 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88418 0.00000 0.00000 -0.00001 -0.00001 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92690 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88485 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03299 0.00000 0.00000 0.00019 0.00020 3.03319 A42 2.99436 0.00000 0.00000 -0.00006 -0.00006 2.99431 D1 -3.12968 0.00000 0.00000 0.00001 0.00001 -3.12966 D2 0.83747 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04684 0.00000 0.00000 0.00002 0.00002 -1.04682 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06822 0.00000 0.00000 0.00001 0.00001 1.06823 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10090 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02169 0.00000 0.00000 -0.00001 -0.00001 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 -0.00001 1.09499 D10 -0.67016 0.00000 0.00000 0.00001 0.00001 -0.67015 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40906 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75744 D13 0.62153 0.00000 0.00001 0.00000 0.00001 0.62154 D14 -1.68691 0.00000 0.00001 -0.00006 -0.00006 -1.68697 D15 3.11378 0.00000 0.00000 0.00001 0.00001 3.11379 D16 1.03188 0.00000 0.00000 0.00001 0.00001 1.03190 D17 -1.08765 0.00000 0.00000 0.00001 0.00001 -1.08764 D18 3.13423 0.00000 0.00000 0.00003 0.00002 3.13426 D19 -1.04812 0.00000 0.00000 0.00003 0.00003 -1.04809 D20 1.03428 0.00000 0.00000 0.00003 0.00002 1.03431 D21 -1.07268 0.00000 0.00000 0.00003 0.00002 -1.07266 D22 1.02815 0.00000 -0.00001 0.00003 0.00002 1.02817 D23 3.11055 0.00000 0.00000 0.00003 0.00002 3.11058 D24 1.06049 0.00000 0.00000 0.00003 0.00002 1.06052 D25 -3.12186 0.00000 0.00000 0.00003 0.00002 -3.12183 D26 -1.03945 0.00000 0.00000 0.00003 0.00002 -1.03943 D27 -1.11255 0.00000 0.00000 -0.00003 -0.00003 -1.11258 D28 0.97591 0.00000 0.00000 -0.00004 -0.00003 0.97588 D29 3.07924 0.00000 0.00000 -0.00004 -0.00003 3.07921 D30 3.13930 0.00000 0.00000 -0.00003 -0.00003 3.13927 D31 -1.05542 0.00000 0.00001 -0.00004 -0.00003 -1.05545 D32 1.04791 0.00000 0.00001 -0.00004 -0.00003 1.04788 D33 1.00295 0.00000 0.00000 -0.00003 -0.00002 1.00293 D34 3.09141 0.00000 0.00000 -0.00003 -0.00003 3.09139 D35 -1.08844 0.00000 0.00000 -0.00003 -0.00003 -1.08847 D36 1.08829 0.00000 0.00000 0.00003 0.00002 1.08831 D37 -3.10240 0.00000 0.00000 0.00002 0.00002 -3.10238 D38 -0.99784 0.00000 -0.00001 0.00003 0.00002 -0.99782 D39 3.11868 0.00000 -0.00001 0.00003 0.00002 3.11871 D40 -1.07200 0.00000 -0.00001 0.00002 0.00002 -1.07198 D41 1.03256 0.00000 -0.00001 0.00003 0.00002 1.03258 D42 -1.02876 0.00000 -0.00001 0.00003 0.00002 -1.02874 D43 1.06374 0.00000 0.00000 0.00002 0.00001 1.06376 D44 -3.11488 0.00000 -0.00001 0.00002 0.00002 -3.11487 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000583 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-4.282543D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513475 1.153796 0.178463 2 1 0 -2.096115 2.024755 -0.321751 3 1 0 -3.606723 1.210818 0.146284 4 1 0 -2.192524 1.152464 1.227009 5 8 0 -2.047191 0.013658 -0.497765 6 6 0 -2.534699 -1.187894 0.050738 7 1 0 -2.087624 -2.004722 -0.510426 8 1 0 -2.254061 -1.283657 1.105648 9 1 0 -3.625266 -1.240943 -0.031937 10 1 0 -0.210535 -0.232903 -0.952274 11 8 0 0.709219 -0.498124 -1.084576 12 6 0 1.482311 -0.006494 0.000892 13 6 0 2.902897 -0.491703 -0.249411 14 1 0 3.574321 -0.150972 0.539393 15 1 0 2.927100 -1.580870 -0.283012 16 1 0 3.264947 -0.112289 -1.204780 17 6 0 0.949532 -0.569909 1.318934 18 1 0 -0.068870 -0.219563 1.499149 19 1 0 0.937399 -1.659332 1.282467 20 1 0 1.567442 -0.255259 2.161232 21 6 0 1.433850 1.521368 0.021756 22 1 0 0.410139 1.867686 0.178335 23 1 0 2.052959 1.925883 0.824058 24 1 0 1.788562 1.919699 -0.928559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.095207 1.778619 0.000000 4 H 1.096568 1.780125 1.780823 0.000000 5 O 1.405212 2.019378 2.068848 2.071919 0.000000 6 C 2.345267 3.263774 2.629103 2.641585 1.407923 7 H 3.260699 4.033901 3.616438 3.605205 2.018824 8 H 2.620715 3.606661 2.995410 2.439918 2.072862 9 H 2.648607 3.617606 2.458299 3.060407 2.069140 10 H 2.916339 3.008320 3.850358 3.255272 1.908055 11 O 3.835345 3.849250 4.802381 4.060540 2.864274 12 C 4.164626 4.127373 5.234621 4.043632 3.564611 13 C 5.676956 5.597135 6.740201 5.553955 4.982012 14 H 6.236502 6.134265 7.319591 5.952165 5.718759 15 H 6.106653 6.183423 7.118192 5.996818 5.228021 16 H 6.075072 5.838466 7.127120 6.107143 5.360461 17 C 4.032896 4.324360 5.030463 3.584346 3.552646 18 H 3.099423 3.530207 4.048783 2.542917 2.820605 19 H 4.587052 5.034702 5.493425 4.207813 3.856928 20 H 4.750863 4.978486 5.742942 4.122111 4.495348 21 C 3.967498 3.582185 5.051666 3.839182 3.828934 22 H 3.009511 2.560481 4.070342 2.895706 3.151666 23 H 4.676028 4.305517 5.744798 4.334130 4.713285 24 H 4.507730 3.933189 5.546792 4.591751 4.304832 6 7 8 9 10 6 C 0.000000 7 H 1.087193 0.000000 8 H 1.095794 1.777451 0.000000 9 H 1.094982 1.782317 1.782170 0.000000 10 H 2.705509 2.618785 3.084660 3.677438 0.000000 11 O 3.505386 3.228284 3.767649 4.521902 0.966330 12 C 4.187429 4.122960 4.100257 5.254740 1.955892 13 C 5.490194 5.221365 5.390510 6.574616 3.202258 14 H 6.215636 6.049474 5.964366 7.304007 4.069020 15 H 5.486079 5.037740 5.372256 6.565980 3.479896 16 H 6.030684 5.719567 6.096690 7.079863 3.486729 17 C 3.759002 3.824861 3.289063 4.817045 2.572492 18 H 3.019251 3.361629 2.462153 4.004422 2.455549 19 H 3.714145 3.533344 3.218356 4.766615 2.889034 20 H 4.706544 4.853646 4.095821 5.722393 3.585474 21 C 4.805239 5.011717 4.758537 5.764365 2.594264 22 H 4.245576 4.659265 4.229519 5.098262 2.464951 23 H 5.598236 5.863014 5.378742 6.557725 3.597099 24 H 5.413571 5.531793 5.544573 6.332703 2.937797 11 12 13 14 15 11 O 0.000000 12 C 1.420427 0.000000 13 C 2.347289 1.521888 0.000000 14 H 3.311586 2.165032 1.090468 0.000000 15 H 2.594964 2.155615 1.089954 1.771963 0.000000 16 H 2.587481 2.154676 1.089846 1.771821 1.766501 17 C 2.416561 1.529224 2.506283 2.769966 2.738439 18 H 2.712684 2.167103 3.458745 3.768113 3.742337 19 H 2.646387 2.161305 2.751943 3.127406 2.532941 20 H 3.366125 2.176281 2.765961 2.582402 3.095196 21 C 2.414003 1.528772 2.506808 2.765193 3.456380 22 H 2.698416 2.166469 3.458833 3.770596 4.294237 23 H 3.365165 2.176539 2.778390 2.590156 3.779821 24 H 2.652393 2.160530 2.741869 3.103466 3.737243 16 17 18 19 20 16 H 0.000000 17 C 3.455386 0.000000 18 H 4.293841 1.091953 0.000000 19 H 3.741285 1.090101 1.769876 0.000000 20 H 3.772532 1.091001 1.765544 1.772175 0.000000 21 C 2.743382 2.508121 2.733440 3.457269 2.784170 22 H 3.739417 2.744773 2.516070 3.733224 3.126999 23 H 3.120776 2.773343 3.092062 3.782643 2.604063 24 H 2.526853 3.457361 3.730987 4.292153 3.784989 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091154 1.766127 0.000000 24 H 1.089765 1.768607 1.772459 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513459 1.153828 0.178458 2 1 0 -2.096087 2.024781 -0.321756 3 1 0 -3.606706 1.210864 0.146279 4 1 0 -2.192508 1.152491 1.227004 5 8 0 -2.047189 0.013683 -0.497770 6 6 0 -2.534713 -1.187862 0.050733 7 1 0 -2.087648 -2.004696 -0.510431 8 1 0 -2.254076 -1.283629 1.105643 9 1 0 -3.625280 -1.240897 -0.031942 10 1 0 -0.210536 -0.232901 -0.952279 11 8 0 0.709215 -0.498134 -1.084581 12 6 0 1.482313 -0.006514 0.000887 13 6 0 2.902893 -0.491741 -0.249416 14 1 0 3.574321 -0.151020 0.539388 15 1 0 2.927081 -1.580909 -0.283017 16 1 0 3.264947 -0.112332 -1.204785 17 6 0 0.949527 -0.569922 1.318929 18 1 0 -0.068871 -0.219563 1.499144 19 1 0 0.937379 -1.659345 1.282462 20 1 0 1.567441 -0.255280 2.161227 21 6 0 1.433871 1.521349 0.021751 22 1 0 0.410165 1.867679 0.178330 23 1 0 2.052986 1.925856 0.824053 24 1 0 1.788589 1.919675 -0.928564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034508 0.9357103 0.8689594 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3434625126 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3280782945 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265939 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000802 -0.000000144 -0.000000046 2 1 0.000000586 0.000001437 -0.000001486 3 1 -0.000000866 0.000000481 -0.000000483 4 1 0.000000157 0.000000371 -0.000000216 5 8 0.000000789 -0.000003214 0.000000855 6 6 0.000001514 -0.000000532 0.000000223 7 1 -0.000000230 0.000000617 0.000000475 8 1 0.000000529 0.000001162 0.000000661 9 1 -0.000000224 0.000000829 -0.000000044 10 1 -0.000003122 0.000000588 -0.000000333 11 8 0.000003151 -0.000000150 0.000002537 12 6 0.000001474 -0.000000145 0.000001424 13 6 -0.000000013 -0.000000572 0.000000369 14 1 -0.000001123 -0.000000339 -0.000000630 15 1 -0.000000239 0.000000678 0.000000787 16 1 0.000000301 -0.000000960 0.000000555 17 6 -0.000000977 0.000000595 -0.000000301 18 1 -0.000000633 -0.000000232 -0.000000964 19 1 -0.000000002 0.000000527 0.000000682 20 1 -0.000000875 0.000000678 -0.000001325 21 6 -0.000000427 -0.000000689 -0.000000313 22 1 -0.000000477 0.000000376 -0.000000596 23 1 -0.000000486 -0.000000605 -0.000001208 24 1 0.000000389 -0.000000757 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003214 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011370 RMS 0.000001702 Search for a local minimum. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.88D-10 DEPred=-4.28D-10 R=-1.84D+00 Trust test=-1.84D+00 RLast= 2.52D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00237 0.00362 0.00389 0.00449 0.01423 Eigenvalues --- 0.01462 0.01585 0.01610 0.02362 0.03290 Eigenvalues --- 0.04632 0.05334 0.05425 0.05560 0.05655 Eigenvalues --- 0.05667 0.05688 0.05767 0.06382 0.06775 Eigenvalues --- 0.07698 0.07741 0.07933 0.08124 0.11644 Eigenvalues --- 0.13876 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.16383 0.17008 0.19293 0.23696 0.29280 Eigenvalues --- 0.29552 0.29887 0.31854 0.34080 0.34166 Eigenvalues --- 0.34242 0.34309 0.34595 0.34687 0.34729 Eigenvalues --- 0.34803 0.34824 0.34837 0.34857 0.34925 Eigenvalues --- 0.35134 0.35217 0.43131 0.43909 0.44599 Eigenvalues --- 0.53168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.20097123D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.24872 0.72150 0.02978 Iteration 1 RMS(Cart)= 0.00013992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60570 0.00000 0.00000 -0.00001 -0.00001 3.60569 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82610 0.00000 0.00000 0.00000 0.00000 1.82610 R11 2.68422 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06069 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05972 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 -0.00001 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13991 0.00000 0.00000 0.00000 0.00000 2.13991 A9 1.89212 0.00000 -0.00001 0.00001 0.00000 1.89212 A10 1.87310 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93563 0.00000 0.00000 0.00000 0.00000 1.93563 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91154 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 -0.00001 -0.00001 0.00000 -0.00001 1.89484 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 -0.00001 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92886 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92119 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 -0.00001 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 -0.00001 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00001 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92690 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03319 -0.00001 -0.00015 0.00002 -0.00013 3.03306 A42 2.99431 0.00000 0.00004 0.00000 0.00005 2.99435 D1 -3.12966 0.00000 -0.00001 0.00001 0.00000 -3.12967 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83747 D3 -1.04682 0.00000 -0.00001 0.00001 0.00000 -1.04682 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06823 0.00000 -0.00001 0.00001 0.00000 1.06823 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24782 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67015 0.00000 -0.00001 0.00000 -0.00001 -0.67016 D11 1.40906 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75744 0.00000 0.00000 0.00000 -0.00001 -2.75745 D13 0.62154 0.00000 0.00000 0.00011 0.00010 0.62164 D14 -1.68697 0.00000 0.00004 0.00009 0.00014 -1.68683 D15 3.11379 0.00000 -0.00001 0.00000 0.00000 3.11379 D16 1.03190 0.00000 -0.00001 0.00000 0.00000 1.03189 D17 -1.08764 0.00000 -0.00001 0.00000 0.00000 -1.08764 D18 3.13426 0.00000 -0.00002 0.00002 0.00000 3.13426 D19 -1.04809 0.00000 -0.00002 0.00002 0.00000 -1.04810 D20 1.03431 0.00000 -0.00002 0.00002 0.00000 1.03431 D21 -1.07266 0.00000 -0.00002 0.00001 -0.00001 -1.07267 D22 1.02817 0.00000 -0.00002 0.00001 -0.00001 1.02817 D23 3.11058 0.00000 -0.00002 0.00001 -0.00001 3.11057 D24 1.06052 0.00000 -0.00002 0.00002 0.00000 1.06052 D25 -3.12183 0.00000 -0.00002 0.00002 0.00000 -3.12183 D26 -1.03943 0.00000 -0.00002 0.00002 0.00000 -1.03943 D27 -1.11258 0.00000 0.00002 0.00000 0.00003 -1.11256 D28 0.97588 0.00000 0.00003 0.00000 0.00003 0.97590 D29 3.07921 0.00000 0.00003 0.00000 0.00003 3.07923 D30 3.13927 0.00000 0.00002 0.00000 0.00003 3.13930 D31 -1.05545 0.00000 0.00002 0.00000 0.00003 -1.05543 D32 1.04788 0.00000 0.00002 0.00000 0.00003 1.04790 D33 1.00293 0.00000 0.00002 0.00000 0.00002 1.00295 D34 3.09139 0.00000 0.00002 0.00000 0.00002 3.09141 D35 -1.08847 0.00000 0.00002 0.00000 0.00002 -1.08845 D36 1.08831 0.00000 -0.00002 0.00001 -0.00001 1.08830 D37 -3.10238 0.00000 -0.00002 0.00001 -0.00001 -3.10239 D38 -0.99782 0.00000 -0.00002 0.00001 -0.00001 -0.99783 D39 3.11871 0.00000 -0.00002 0.00001 -0.00001 3.11870 D40 -1.07198 0.00000 -0.00002 0.00001 -0.00001 -1.07199 D41 1.03258 0.00000 -0.00002 0.00001 -0.00001 1.03257 D42 -1.02874 0.00000 -0.00002 0.00001 0.00000 -1.02874 D43 1.06376 0.00000 -0.00001 0.00001 0.00000 1.06375 D44 -3.11487 0.00000 -0.00002 0.00001 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000140 0.000004 NO Predicted change in Energy=-1.014440D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513369 1.153828 0.178438 2 1 0 -2.096064 2.024764 -0.321864 3 1 0 -3.606621 1.210836 0.146357 4 1 0 -2.192322 1.152559 1.226955 5 8 0 -2.047133 0.013654 -0.497766 6 6 0 -2.534574 -1.187871 0.050853 7 1 0 -2.087541 -2.004725 -0.510305 8 1 0 -2.253836 -1.283565 1.105743 9 1 0 -3.625148 -1.240934 -0.031720 10 1 0 -0.210519 -0.232911 -0.952420 11 8 0 0.709249 -0.498110 -1.084681 12 6 0 1.482259 -0.006505 0.000854 13 6 0 2.902870 -0.491676 -0.249372 14 1 0 3.574233 -0.150960 0.539489 15 1 0 2.927097 -1.580841 -0.283009 16 1 0 3.264977 -0.112223 -1.204703 17 6 0 0.949399 -0.569982 1.318835 18 1 0 -0.069030 -0.219683 1.498977 19 1 0 0.937312 -1.659405 1.282334 20 1 0 1.567230 -0.255332 2.161188 21 6 0 1.433760 1.521353 0.021771 22 1 0 0.410030 1.867644 0.178285 23 1 0 2.052801 1.925851 0.824134 24 1 0 1.788537 1.919726 -0.928503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087647 0.000000 3 H 1.095208 1.778621 0.000000 4 H 1.096568 1.780126 1.780824 0.000000 5 O 1.405214 2.019381 2.068851 2.071919 0.000000 6 C 2.345268 3.263776 2.629107 2.641584 1.407921 7 H 3.260698 4.033902 3.616441 3.605204 2.018822 8 H 2.620713 3.606660 2.995411 2.439914 2.072859 9 H 2.648604 3.617605 2.458299 3.060403 2.069135 10 H 2.916334 3.008318 3.850354 3.255264 1.908050 11 O 3.835314 3.849229 4.802363 4.060478 2.864265 12 C 4.164487 4.127299 5.234481 4.043426 3.564497 13 C 5.676826 5.597059 6.740076 5.553740 4.981927 14 H 6.236323 6.134165 7.319406 5.951884 5.718632 15 H 6.106555 6.183368 7.118095 5.996658 5.227953 16 H 6.074969 5.838398 7.127041 6.106943 5.360422 17 C 4.032714 4.324286 5.030242 3.584131 3.552446 18 H 3.099217 3.530138 4.048520 2.542717 2.820341 19 H 4.586945 5.034673 5.493274 4.207709 3.856786 20 H 4.750612 4.978365 5.742641 4.121793 4.495110 21 C 3.967297 3.582062 5.051474 3.838873 3.828799 22 H 3.009285 2.560341 4.070123 2.895391 3.151504 23 H 4.675772 4.305366 5.744535 4.333741 4.713107 24 H 4.507584 3.933087 5.546673 4.591490 4.304767 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705501 2.618778 3.084648 3.677430 0.000000 11 O 3.505367 3.228286 3.767595 4.521893 0.966332 12 C 4.187251 4.122819 4.100008 5.254568 1.955886 13 C 5.490047 5.221264 5.390273 6.574480 3.202254 14 H 6.215422 6.049314 5.964045 7.303795 4.069012 15 H 5.485958 5.037651 5.372064 6.565866 3.479893 16 H 6.030608 5.719546 6.096516 7.079810 3.486731 17 C 3.758674 3.824557 3.288666 4.816706 2.572474 18 H 3.018834 3.361246 2.461677 4.003993 2.455513 19 H 3.713877 3.533063 3.218054 4.766330 2.889035 20 H 4.706160 4.853308 4.095336 5.721980 3.585450 21 C 4.805041 5.011576 4.758249 5.764169 2.594253 22 H 4.245363 4.659105 4.229242 5.098041 2.464936 23 H 5.597967 5.862814 5.378362 6.557448 3.597084 24 H 5.413464 5.531744 5.544368 6.332613 2.937796 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347287 1.521887 0.000000 14 H 3.311582 2.165029 1.090466 0.000000 15 H 2.594963 2.155613 1.089953 1.771962 0.000000 16 H 2.587482 2.154676 1.089846 1.771820 1.766500 17 C 2.416553 1.529222 2.506283 2.769967 2.738435 18 H 2.712662 2.167099 3.458742 3.768118 3.742326 19 H 2.646390 2.161304 2.751932 3.127391 2.532926 20 H 3.366117 2.176276 2.765970 2.582414 3.095207 21 C 2.413998 1.528771 2.506809 2.765192 3.456379 22 H 2.698409 2.166470 3.458834 3.770599 4.294236 23 H 3.365159 2.176536 2.778393 2.590159 3.779821 24 H 2.652393 2.160528 2.741864 3.103458 3.737238 16 17 18 19 20 16 H 0.000000 17 C 3.455386 0.000000 18 H 4.293838 1.091952 0.000000 19 H 3.741277 1.090101 1.769875 0.000000 20 H 3.772539 1.090999 1.765543 1.772175 0.000000 21 C 2.743386 2.508120 2.733446 3.457268 2.784157 22 H 3.739419 2.744776 2.516081 3.733233 3.126987 23 H 3.120784 2.773339 3.092070 3.782634 2.604045 24 H 2.526852 3.457359 3.730991 4.292151 3.784976 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513368 1.153834 0.178444 2 1 0 -2.096061 2.024769 -0.321859 3 1 0 -3.606620 1.210845 0.146362 4 1 0 -2.192320 1.152564 1.226961 5 8 0 -2.047135 0.013658 -0.497761 6 6 0 -2.534579 -1.187865 0.050858 7 1 0 -2.087548 -2.004720 -0.510299 8 1 0 -2.253841 -1.283560 1.105749 9 1 0 -3.625153 -1.240925 -0.031714 10 1 0 -0.210522 -0.232911 -0.952414 11 8 0 0.709246 -0.498112 -1.084676 12 6 0 1.482257 -0.006509 0.000860 13 6 0 2.902867 -0.491684 -0.249366 14 1 0 3.574231 -0.150969 0.539494 15 1 0 2.927091 -1.580849 -0.283004 16 1 0 3.264975 -0.112231 -1.204698 17 6 0 0.949395 -0.569985 1.318840 18 1 0 -0.069033 -0.219684 1.498983 19 1 0 0.937306 -1.659408 1.282339 20 1 0 1.567228 -0.255336 2.161193 21 6 0 1.433762 1.521349 0.021776 22 1 0 0.410033 1.867643 0.178290 23 1 0 2.052804 1.925845 0.824139 24 1 0 1.788540 1.919721 -0.928498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034565 0.9357685 0.8690090 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3485186567 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3331334264 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000407 0.000000012 -0.000000531 2 1 0.000000306 0.000000376 -0.000001074 3 1 -0.000000275 0.000000175 -0.000000584 4 1 0.000000090 0.000000434 -0.000000391 5 8 0.000000445 -0.000001299 0.000000054 6 6 -0.000000370 -0.000000178 0.000000373 7 1 -0.000000049 0.000000231 0.000000646 8 1 -0.000000237 0.000000409 0.000000234 9 1 -0.000000072 0.000000301 0.000000148 10 1 -0.000001330 0.000000086 -0.000000096 11 8 0.000001066 -0.000000414 0.000000523 12 6 0.000000295 -0.000000188 0.000000848 13 6 -0.000000036 -0.000000307 0.000000392 14 1 -0.000000366 -0.000000151 -0.000000006 15 1 -0.000000187 0.000000114 0.000000745 16 1 0.000000175 -0.000000784 0.000000389 17 6 -0.000000142 0.000000626 0.000000317 18 1 0.000000692 0.000000403 -0.000000113 19 1 -0.000000160 0.000000512 0.000000686 20 1 -0.000000420 0.000000612 -0.000000283 21 6 -0.000000092 -0.000000332 -0.000000306 22 1 0.000000108 0.000000055 -0.000000601 23 1 -0.000000076 -0.000000037 -0.000000779 24 1 0.000000228 -0.000000658 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001330 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001018 RMS 0.000000285 Search for a local minimum. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.86D-10 DEPred=-1.01D-09 R= 7.75D-01 Trust test= 7.75D-01 RLast= 2.33D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00370 0.00374 0.00431 0.00465 0.01433 Eigenvalues --- 0.01439 0.01591 0.01603 0.02362 0.03376 Eigenvalues --- 0.04708 0.05134 0.05540 0.05570 0.05651 Eigenvalues --- 0.05664 0.05687 0.05768 0.06354 0.06724 Eigenvalues --- 0.07700 0.07746 0.08013 0.08128 0.11033 Eigenvalues --- 0.15580 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.16237 Eigenvalues --- 0.16390 0.16912 0.19642 0.25490 0.29513 Eigenvalues --- 0.29654 0.30308 0.33954 0.34164 0.34172 Eigenvalues --- 0.34238 0.34562 0.34689 0.34718 0.34744 Eigenvalues --- 0.34802 0.34827 0.34845 0.34863 0.35005 Eigenvalues --- 0.35145 0.35566 0.43159 0.44552 0.44848 Eigenvalues --- 0.54988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50487 0.11551 0.33986 0.03976 Iteration 1 RMS(Cart)= 0.00005014 RMS(Int)= 0.00000000 Iteration 2 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 2.05535 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60569 0.00000 0.00000 -0.00001 -0.00001 3.60569 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82610 0.00000 0.00000 0.00000 0.00000 1.82610 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13991 0.00000 0.00000 -0.00001 0.00000 2.13990 A9 1.89212 0.00000 0.00000 0.00001 0.00001 1.89213 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93563 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91931 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93493 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03306 0.00000 -0.00001 0.00000 -0.00001 3.03305 A42 2.99435 0.00000 0.00000 0.00002 0.00001 2.99437 D1 -3.12967 0.00000 0.00000 0.00001 0.00000 -3.12966 D2 0.83747 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04682 0.00000 0.00000 0.00001 0.00001 -1.04682 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06823 0.00000 0.00000 0.00001 0.00001 1.06823 D6 -1.24782 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67016 0.00000 0.00000 0.00000 0.00000 -0.67016 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62164 0.00000 -0.00005 -0.00002 -0.00007 0.62157 D14 -1.68683 0.00000 -0.00004 -0.00002 -0.00007 -1.68690 D15 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D16 1.03189 0.00000 0.00000 0.00000 0.00000 1.03189 D17 -1.08764 0.00000 0.00000 0.00000 0.00000 -1.08764 D18 3.13426 0.00000 -0.00001 0.00002 0.00000 3.13426 D19 -1.04810 0.00000 -0.00001 0.00001 0.00000 -1.04809 D20 1.03431 0.00000 -0.00001 0.00002 0.00000 1.03431 D21 -1.07267 0.00000 -0.00001 0.00001 0.00000 -1.07266 D22 1.02817 0.00000 -0.00001 0.00001 0.00000 1.02817 D23 3.11057 0.00000 -0.00001 0.00001 0.00000 3.11057 D24 1.06052 0.00000 -0.00001 0.00002 0.00001 1.06052 D25 -3.12183 0.00000 -0.00001 0.00002 0.00001 -3.12183 D26 -1.03943 0.00000 -0.00001 0.00002 0.00001 -1.03942 D27 -1.11256 0.00000 0.00000 0.00000 0.00000 -1.11256 D28 0.97590 0.00000 0.00000 0.00000 0.00000 0.97590 D29 3.07923 0.00000 0.00000 0.00000 0.00000 3.07924 D30 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D31 -1.05543 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04790 0.00000 0.00000 0.00000 0.00000 1.04791 D33 1.00295 0.00000 0.00000 0.00000 0.00000 1.00295 D34 3.09141 0.00000 0.00000 0.00000 0.00000 3.09141 D35 -1.08845 0.00000 0.00000 0.00000 0.00000 -1.08845 D36 1.08830 0.00000 -0.00001 0.00001 0.00000 1.08830 D37 -3.10239 0.00000 0.00000 0.00000 0.00000 -3.10239 D38 -0.99783 0.00000 0.00000 0.00000 0.00000 -0.99783 D39 3.11870 0.00000 -0.00001 0.00001 0.00000 3.11870 D40 -1.07199 0.00000 -0.00001 0.00001 0.00000 -1.07199 D41 1.03257 0.00000 -0.00001 0.00001 0.00000 1.03257 D42 -1.02874 0.00000 -0.00001 0.00001 0.00000 -1.02874 D43 1.06375 0.00000 -0.00001 0.00001 0.00000 1.06376 D44 -3.11487 0.00000 -0.00001 0.00001 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.296780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513328 1.153811 0.178491 2 1 0 -2.096000 2.024757 -0.321776 3 1 0 -3.606579 1.210852 0.146413 4 1 0 -2.192281 1.152492 1.227008 5 8 0 -2.047124 0.013650 -0.497758 6 6 0 -2.534603 -1.187883 0.050808 7 1 0 -2.087591 -2.004726 -0.510382 8 1 0 -2.253873 -1.283630 1.105696 9 1 0 -3.625178 -1.240907 -0.031773 10 1 0 -0.210519 -0.232939 -0.952418 11 8 0 0.709252 -0.498135 -1.084671 12 6 0 1.482257 -0.006502 0.000855 13 6 0 2.902870 -0.491673 -0.249356 14 1 0 3.574228 -0.150940 0.539501 15 1 0 2.927099 -1.580839 -0.282971 16 1 0 3.264982 -0.112239 -1.204693 17 6 0 0.949395 -0.569949 1.318846 18 1 0 -0.069036 -0.219651 1.498976 19 1 0 0.937314 -1.659373 1.282372 20 1 0 1.567221 -0.255274 2.161193 21 6 0 1.433752 1.521357 0.021733 22 1 0 0.410020 1.867649 0.178237 23 1 0 2.052789 1.925875 0.824087 24 1 0 1.788530 1.919706 -0.928550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778621 0.000000 4 H 1.096568 1.780127 1.780823 0.000000 5 O 1.405214 2.019383 2.068852 2.071919 0.000000 6 C 2.345269 3.263778 2.629106 2.641587 1.407921 7 H 3.260698 4.033903 3.616441 3.605206 2.018821 8 H 2.620714 3.606663 2.995409 2.439917 2.072859 9 H 2.648603 3.617603 2.458296 3.060405 2.069133 10 H 2.916327 3.008311 3.850349 3.255257 1.908047 11 O 3.835300 3.849211 4.802354 4.060459 2.864263 12 C 4.164443 4.127230 5.234443 4.043384 3.564485 13 C 5.676784 5.596996 6.740041 5.553692 4.981917 14 H 6.236268 6.134080 7.319357 5.951825 5.718618 15 H 6.106513 6.183312 7.118065 5.996597 5.227946 16 H 6.074944 5.838357 7.127019 6.106917 5.360417 17 C 4.032643 4.324184 5.030184 3.584043 3.552431 18 H 3.099136 3.530026 4.048454 2.542619 2.820321 19 H 4.586882 5.034590 5.493228 4.207614 3.856779 20 H 4.750528 4.978239 5.742567 4.121694 4.495090 21 C 3.967254 3.581976 5.051425 3.838862 3.828779 22 H 3.009241 2.560240 4.070069 2.895400 3.151482 23 H 4.675715 4.305256 5.744472 4.333716 4.713085 24 H 4.507562 3.933037 5.546641 4.591504 4.304750 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094982 1.782319 1.782172 0.000000 10 H 2.705503 2.618783 3.084653 3.677430 0.000000 11 O 3.505376 3.228305 3.767601 4.521901 0.966332 12 C 4.187281 4.122873 4.100049 5.254590 1.955887 13 C 5.490075 5.221319 5.390303 6.574505 3.202254 14 H 6.215456 6.049378 5.964086 7.303823 4.069012 15 H 5.485983 5.037709 5.372076 6.565896 3.479891 16 H 6.030628 5.719581 6.096541 7.079826 3.486734 17 C 3.758724 3.824650 3.288723 4.816750 2.572473 18 H 3.018888 3.361336 2.461754 4.004036 2.455510 19 H 3.713928 3.533170 3.218085 4.766385 2.889035 20 H 4.706214 4.853406 4.095406 5.722026 3.585448 21 C 4.805067 5.011613 4.758309 5.764177 2.594253 22 H 4.245387 4.659135 4.229310 5.098044 2.464937 23 H 5.598002 5.862865 5.378436 6.557463 3.597084 24 H 5.413477 5.531758 5.544415 6.332608 2.937796 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347287 1.521886 0.000000 14 H 3.311581 2.165027 1.090466 0.000000 15 H 2.594960 2.155611 1.089953 1.771961 0.000000 16 H 2.587484 2.154677 1.089846 1.771819 1.766500 17 C 2.416551 1.529221 2.506282 2.769963 2.738435 18 H 2.712659 2.167097 3.458740 3.768114 3.742324 19 H 2.646389 2.161303 2.751931 3.127385 2.532925 20 H 3.366115 2.176274 2.765970 2.582411 3.095210 21 C 2.413996 1.528771 2.506808 2.765194 3.456377 22 H 2.698408 2.166471 3.458835 3.770600 4.294236 23 H 3.365156 2.176534 2.778391 2.590159 3.779820 24 H 2.652390 2.160526 2.741863 3.103461 3.737235 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293837 1.091951 0.000000 19 H 3.741276 1.090101 1.769875 0.000000 20 H 3.772538 1.090999 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733445 3.457268 2.784155 22 H 3.739419 2.744776 2.516081 3.733233 3.126985 23 H 3.120780 2.773338 3.092070 3.782633 2.604044 24 H 2.526849 3.457357 3.730989 4.292150 3.784975 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513319 1.153839 0.178495 2 1 0 -2.095981 2.024780 -0.321773 3 1 0 -3.606570 1.210891 0.146416 4 1 0 -2.192272 1.152516 1.227012 5 8 0 -2.047127 0.013673 -0.497755 6 6 0 -2.534619 -1.187855 0.050812 7 1 0 -2.087615 -2.004702 -0.510379 8 1 0 -2.253890 -1.283605 1.105699 9 1 0 -3.625194 -1.240867 -0.031769 10 1 0 -0.210524 -0.232935 -0.952415 11 8 0 0.709244 -0.498141 -1.084667 12 6 0 1.482254 -0.006516 0.000859 13 6 0 2.902862 -0.491702 -0.249352 14 1 0 3.574223 -0.150976 0.539505 15 1 0 2.927079 -1.580868 -0.282967 16 1 0 3.264978 -0.112272 -1.204689 17 6 0 0.949386 -0.569957 1.318850 18 1 0 -0.069041 -0.219648 1.498979 19 1 0 0.937294 -1.659381 1.282375 20 1 0 1.567215 -0.255289 2.161197 21 6 0 1.433765 1.521343 0.021737 22 1 0 0.410037 1.867646 0.178240 23 1 0 2.052807 1.925855 0.824091 24 1 0 1.788547 1.919689 -0.928546 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034598 0.9357718 0.8690120 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3488824019 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3334971117 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000218 0.000000236 -0.000000458 2 1 0.000000105 -0.000000185 -0.000001023 3 1 0.000000024 0.000000055 -0.000000683 4 1 0.000000044 0.000000518 -0.000000549 5 8 0.000000434 -0.000000493 -0.000000249 6 6 -0.000000334 0.000000261 0.000000526 7 1 -0.000000041 -0.000000199 0.000000556 8 1 -0.000000105 0.000000488 0.000000399 9 1 -0.000000245 -0.000000091 0.000000305 10 1 -0.000000543 0.000000207 0.000000202 11 8 0.000000435 -0.000000748 -0.000000126 12 6 -0.000000216 -0.000000144 0.000000244 13 6 -0.000000112 -0.000000246 0.000000247 14 1 -0.000000039 -0.000000060 0.000000240 15 1 -0.000000149 -0.000000113 0.000000743 16 1 0.000000108 -0.000000722 0.000000384 17 6 -0.000000176 0.000000308 0.000000352 18 1 0.000000094 0.000000435 0.000000030 19 1 -0.000000119 0.000000330 0.000000694 20 1 -0.000000056 0.000000676 0.000000240 21 6 0.000000109 -0.000000124 -0.000000273 22 1 0.000000248 -0.000000085 -0.000000638 23 1 0.000000109 0.000000202 -0.000000541 24 1 0.000000207 -0.000000505 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001023 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000160 Search for a local minimum. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.67D-10 DEPred=-5.30D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 1.02D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Eigenvalues --- 0.00328 0.00384 0.00410 0.00864 0.01394 Eigenvalues --- 0.01508 0.01591 0.01685 0.02327 0.03360 Eigenvalues --- 0.04348 0.04794 0.05546 0.05572 0.05635 Eigenvalues --- 0.05666 0.05692 0.05770 0.06591 0.06644 Eigenvalues --- 0.07697 0.07765 0.07982 0.08153 0.09308 Eigenvalues --- 0.15753 0.15849 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16284 Eigenvalues --- 0.16498 0.18122 0.19720 0.25690 0.29230 Eigenvalues --- 0.29531 0.30171 0.34015 0.34130 0.34181 Eigenvalues --- 0.34246 0.34561 0.34594 0.34690 0.34734 Eigenvalues --- 0.34792 0.34829 0.34846 0.34915 0.34954 Eigenvalues --- 0.35156 0.35222 0.43333 0.44605 0.45303 Eigenvalues --- 0.54289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.68773 0.57707 -0.06007 -0.22967 0.02494 Iteration 1 RMS(Cart)= 0.00004775 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60569 0.00000 0.00000 -0.00001 -0.00001 3.60567 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82610 0.00000 0.00000 0.00000 0.00000 1.82610 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13990 0.00000 0.00000 -0.00001 -0.00001 2.13989 A9 1.89213 0.00000 0.00000 0.00001 0.00001 1.89214 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94179 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03305 0.00000 0.00001 0.00000 0.00001 3.03307 A42 2.99437 0.00000 0.00000 0.00001 0.00000 2.99437 D1 -3.12966 0.00000 0.00000 0.00001 0.00001 -3.12965 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04682 0.00000 0.00000 0.00001 0.00001 -1.04681 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06823 0.00000 0.00000 0.00001 0.00001 1.06824 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67016 0.00000 0.00000 0.00000 0.00000 -0.67015 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62157 0.00000 0.00005 0.00002 0.00007 0.62164 D14 -1.68690 0.00000 0.00005 0.00001 0.00006 -1.68684 D15 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D16 1.03189 0.00000 0.00000 0.00000 0.00000 1.03189 D17 -1.08764 0.00000 0.00000 0.00000 0.00000 -1.08764 D18 3.13426 0.00000 0.00000 0.00001 0.00001 3.13427 D19 -1.04809 0.00000 0.00000 0.00001 0.00001 -1.04808 D20 1.03431 0.00000 0.00000 0.00001 0.00001 1.03432 D21 -1.07266 0.00000 0.00000 0.00001 0.00001 -1.07265 D22 1.02817 0.00000 0.00000 0.00001 0.00001 1.02818 D23 3.11057 0.00000 0.00000 0.00001 0.00001 3.11058 D24 1.06052 0.00000 0.00000 0.00001 0.00001 1.06054 D25 -3.12183 0.00000 0.00000 0.00001 0.00001 -3.12182 D26 -1.03942 0.00000 0.00000 0.00001 0.00001 -1.03941 D27 -1.11256 0.00000 0.00000 0.00000 0.00000 -1.11256 D28 0.97590 0.00000 0.00000 0.00000 0.00000 0.97590 D29 3.07924 0.00000 0.00000 0.00000 0.00000 3.07924 D30 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04791 0.00000 0.00000 0.00000 0.00000 1.04791 D33 1.00295 0.00000 0.00000 0.00000 0.00000 1.00295 D34 3.09141 0.00000 0.00000 0.00000 0.00000 3.09141 D35 -1.08845 0.00000 0.00000 0.00000 0.00000 -1.08845 D36 1.08830 0.00000 0.00000 0.00001 0.00001 1.08831 D37 -3.10239 0.00000 0.00000 0.00001 0.00001 -3.10238 D38 -0.99783 0.00000 0.00000 0.00001 0.00000 -0.99783 D39 3.11870 0.00000 0.00000 0.00001 0.00001 3.11871 D40 -1.07199 0.00000 0.00000 0.00001 0.00001 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02874 0.00000 0.00000 0.00000 0.00001 -1.02873 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.908506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513342 1.153826 0.178433 2 1 0 -2.096027 2.024754 -0.321878 3 1 0 -3.606594 1.210851 0.146358 4 1 0 -2.192289 1.152561 1.226949 5 8 0 -2.047126 0.013640 -0.497764 6 6 0 -2.534597 -1.187874 0.050852 7 1 0 -2.087575 -2.004737 -0.510301 8 1 0 -2.253870 -1.283573 1.105745 9 1 0 -3.625171 -1.240910 -0.031731 10 1 0 -0.210523 -0.232932 -0.952414 11 8 0 0.709250 -0.498119 -1.084675 12 6 0 1.482259 -0.006505 0.000858 13 6 0 2.902873 -0.491662 -0.249373 14 1 0 3.574229 -0.150952 0.539495 15 1 0 2.927104 -1.580825 -0.283024 16 1 0 3.264982 -0.112195 -1.204697 17 6 0 0.949409 -0.569987 1.318838 18 1 0 -0.069023 -0.219700 1.498982 19 1 0 0.937335 -1.659410 1.282338 20 1 0 1.567236 -0.255328 2.161190 21 6 0 1.433745 1.521352 0.021772 22 1 0 0.410013 1.867636 0.178295 23 1 0 2.052789 1.925855 0.824128 24 1 0 1.788510 1.919725 -0.928506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780823 0.000000 5 O 1.405213 2.019383 2.068852 2.071919 0.000000 6 C 2.345269 3.263778 2.629102 2.641593 1.407921 7 H 3.260698 4.033902 3.616438 3.605209 2.018821 8 H 2.620715 3.606667 2.995402 2.439925 2.072859 9 H 2.648602 3.617600 2.458290 3.060414 2.069132 10 H 2.916314 3.008297 3.850339 3.255244 1.908040 11 O 3.835292 3.849199 4.802347 4.060454 2.864258 12 C 4.164460 4.127263 5.234458 4.043394 3.564489 13 C 5.676797 5.597018 6.740052 5.553708 4.981919 14 H 6.236292 6.134124 7.319378 5.951847 5.718622 15 H 6.106530 6.183329 7.118078 5.996633 5.227944 16 H 6.074939 5.838350 7.127016 6.106907 5.360417 17 C 4.032703 4.324270 5.030234 3.584115 3.552447 18 H 3.099213 3.530135 4.048515 2.542708 2.820343 19 H 4.586946 5.034666 5.493281 4.207707 3.856794 20 H 4.750596 4.978343 5.742625 4.121771 4.495108 21 C 3.967255 3.582010 5.051430 3.838825 3.828782 22 H 3.009240 2.560292 4.070076 2.895338 3.151490 23 H 4.675736 4.305321 5.744495 4.333698 4.713095 24 H 4.507533 3.933022 5.546620 4.591437 4.304742 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094982 1.782319 1.782173 0.000000 10 H 2.705509 2.618794 3.084661 3.677432 0.000000 11 O 3.505386 3.228318 3.767620 4.521907 0.966333 12 C 4.187274 4.122854 4.100041 5.254585 1.955890 13 C 5.490075 5.221307 5.390312 6.574504 3.202255 14 H 6.215444 6.049349 5.964077 7.303813 4.069012 15 H 5.485988 5.037694 5.372107 6.565897 3.479885 16 H 6.030639 5.719595 6.096556 7.079834 3.486740 17 C 3.758706 3.824595 3.288709 4.816737 2.572476 18 H 3.018856 3.361269 2.461710 4.004016 2.455512 19 H 3.713922 3.533113 3.218109 4.766380 2.889036 20 H 4.706188 4.853343 4.095376 5.722008 3.585451 21 C 4.805048 5.011596 4.758267 5.764164 2.594256 22 H 4.245363 4.659118 4.229249 5.098027 2.464944 23 H 5.597979 5.862838 5.378387 6.557449 3.597088 24 H 5.413462 5.531757 5.544379 6.332596 2.937794 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311579 2.165026 1.090465 0.000000 15 H 2.594952 2.155609 1.089953 1.771961 0.000000 16 H 2.587490 2.154677 1.089846 1.771819 1.766499 17 C 2.416550 1.529220 2.506280 2.769955 2.738436 18 H 2.712658 2.167096 3.458739 3.768107 3.742324 19 H 2.646388 2.161302 2.751929 3.127375 2.532926 20 H 3.366114 2.176274 2.765970 2.582404 3.095216 21 C 2.413997 1.528770 2.506807 2.765197 3.456375 22 H 2.698413 2.166471 3.458834 3.770601 4.294234 23 H 3.365156 2.176533 2.778387 2.590160 3.779817 24 H 2.652387 2.160525 2.741863 3.103470 3.737231 16 17 18 19 20 16 H 0.000000 17 C 3.455384 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741278 1.090101 1.769875 0.000000 20 H 3.772535 1.090998 1.765541 1.772174 0.000000 21 C 2.743379 2.508119 2.733446 3.457267 2.784156 22 H 3.739417 2.744775 2.516080 3.733233 3.126981 23 H 3.120768 2.773340 3.092074 3.782634 2.604046 24 H 2.526845 3.457356 3.730988 4.292148 3.784975 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768609 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513337 1.153844 0.178437 2 1 0 -2.096017 2.024769 -0.321873 3 1 0 -3.606589 1.210875 0.146363 4 1 0 -2.192285 1.152577 1.226953 5 8 0 -2.047129 0.013654 -0.497760 6 6 0 -2.534607 -1.187856 0.050857 7 1 0 -2.087591 -2.004722 -0.510297 8 1 0 -2.253881 -1.283557 1.105750 9 1 0 -3.625182 -1.240885 -0.031727 10 1 0 -0.210527 -0.232929 -0.952410 11 8 0 0.709244 -0.498122 -1.084671 12 6 0 1.482256 -0.006513 0.000862 13 6 0 2.902867 -0.491679 -0.249368 14 1 0 3.574226 -0.150974 0.539500 15 1 0 2.927091 -1.580842 -0.283019 16 1 0 3.264978 -0.112214 -1.204693 17 6 0 0.949402 -0.569991 1.318842 18 1 0 -0.069028 -0.219698 1.498987 19 1 0 0.937321 -1.659414 1.282342 20 1 0 1.567232 -0.255337 2.161194 21 6 0 1.433751 1.521345 0.021776 22 1 0 0.410022 1.867635 0.178300 23 1 0 2.052798 1.925844 0.824133 24 1 0 1.788520 1.919715 -0.928502 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034599 0.9357703 0.8690104 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3487642134 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3333789649 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000524 0.000000093 0.000000097 2 1 0.000000139 -0.000000010 -0.000000937 3 1 -0.000000180 0.000000173 -0.000000798 4 1 0.000000018 0.000000366 -0.000000544 5 8 0.000000348 -0.000000948 -0.000000318 6 6 -0.000000020 0.000000498 0.000000021 7 1 -0.000000348 0.000000219 0.000000720 8 1 -0.000000346 0.000000333 0.000000243 9 1 -0.000000051 -0.000000165 0.000000415 10 1 -0.000000096 -0.000000085 -0.000000024 11 8 0.000000113 -0.000000362 0.000000316 12 6 -0.000000283 -0.000000349 -0.000000329 13 6 -0.000000040 -0.000000259 0.000000336 14 1 0.000000191 0.000000033 0.000000258 15 1 -0.000000003 -0.000000389 0.000000820 16 1 0.000000137 -0.000000763 0.000000252 17 6 -0.000000512 0.000000100 0.000001050 18 1 0.000000143 0.000000458 -0.000000236 19 1 -0.000000120 0.000000762 0.000000761 20 1 -0.000000102 0.000000647 -0.000000028 21 6 -0.000000108 -0.000000083 -0.000000006 22 1 0.000000334 -0.000000103 -0.000000812 23 1 0.000000080 0.000000296 -0.000000639 24 1 0.000000180 -0.000000463 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000235 Search for a local minimum. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.41D-11 DEPred=-3.91D-11 R=-8.73D-01 Trust test=-8.73D-01 RLast= 1.04D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 Eigenvalues --- 0.00265 0.00389 0.00408 0.01019 0.01292 Eigenvalues --- 0.01589 0.01685 0.01998 0.02511 0.03312 Eigenvalues --- 0.03788 0.04803 0.05540 0.05568 0.05645 Eigenvalues --- 0.05664 0.05711 0.05773 0.06632 0.06824 Eigenvalues --- 0.07624 0.07774 0.07855 0.08143 0.08395 Eigenvalues --- 0.15373 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16126 0.16351 Eigenvalues --- 0.16483 0.18885 0.20377 0.25494 0.29154 Eigenvalues --- 0.29532 0.30146 0.33296 0.34034 0.34176 Eigenvalues --- 0.34254 0.34348 0.34626 0.34690 0.34746 Eigenvalues --- 0.34823 0.34837 0.34871 0.34904 0.35023 Eigenvalues --- 0.35272 0.35849 0.43362 0.44613 0.45271 Eigenvalues --- 0.53648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.57887 0.66905 -0.24649 -0.00673 0.00530 Iteration 1 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60567 0.00000 0.00000 -0.00001 -0.00001 3.60566 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82610 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13989 0.00000 0.00000 -0.00001 -0.00001 2.13989 A9 1.89214 0.00000 0.00000 0.00001 0.00001 1.89215 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03307 0.00000 -0.00001 -0.00001 -0.00001 3.03305 A42 2.99437 0.00000 0.00000 -0.00002 -0.00002 2.99435 D1 -3.12965 0.00000 0.00000 0.00001 0.00001 -3.12965 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04681 0.00000 0.00000 0.00001 0.00001 -1.04680 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06824 0.00000 0.00000 0.00001 0.00001 1.06825 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67015 0.00000 0.00000 0.00000 0.00000 -0.67016 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62164 0.00000 -0.00005 0.00001 -0.00004 0.62160 D14 -1.68684 0.00000 -0.00004 0.00001 -0.00003 -1.68688 D15 3.11379 0.00000 0.00000 -0.00001 -0.00001 3.11378 D16 1.03189 0.00000 0.00000 -0.00001 -0.00001 1.03188 D17 -1.08764 0.00000 0.00000 -0.00001 -0.00001 -1.08765 D18 3.13427 0.00000 0.00000 0.00001 0.00000 3.13428 D19 -1.04808 0.00000 0.00000 0.00001 0.00000 -1.04808 D20 1.03432 0.00000 0.00000 0.00001 0.00000 1.03433 D21 -1.07265 0.00000 0.00000 0.00001 0.00000 -1.07265 D22 1.02818 0.00000 0.00000 0.00001 0.00000 1.02818 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11059 D24 1.06054 0.00000 0.00000 0.00001 0.00000 1.06054 D25 -3.12182 0.00000 0.00000 0.00001 0.00000 -3.12182 D26 -1.03941 0.00000 0.00000 0.00001 0.00000 -1.03941 D27 -1.11256 0.00000 0.00000 0.00000 0.00001 -1.11255 D28 0.97590 0.00000 0.00000 0.00000 0.00001 0.97591 D29 3.07924 0.00000 0.00000 0.00000 0.00001 3.07924 D30 3.13930 0.00000 0.00000 0.00001 0.00001 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00001 -1.05542 D32 1.04791 0.00000 0.00000 0.00001 0.00001 1.04791 D33 1.00295 0.00000 0.00000 0.00001 0.00001 1.00295 D34 3.09141 0.00000 0.00000 0.00001 0.00001 3.09141 D35 -1.08845 0.00000 0.00000 0.00001 0.00001 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99783 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11871 D40 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02873 0.00000 0.00000 0.00000 0.00000 -1.02873 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11486 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.640799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513332 1.153802 0.178479 2 1 0 -2.096018 2.024746 -0.321806 3 1 0 -3.606584 1.210831 0.146414 4 1 0 -2.192273 1.152504 1.226993 5 8 0 -2.047123 0.013636 -0.497757 6 6 0 -2.534601 -1.187892 0.050820 7 1 0 -2.087585 -2.004739 -0.510362 8 1 0 -2.253872 -1.283629 1.105709 9 1 0 -3.625176 -1.240919 -0.031763 10 1 0 -0.210525 -0.232915 -0.952420 11 8 0 0.709246 -0.498111 -1.084675 12 6 0 1.482256 -0.006493 0.000855 13 6 0 2.902863 -0.491678 -0.249359 14 1 0 3.574220 -0.150969 0.539508 15 1 0 2.927075 -1.580842 -0.282993 16 1 0 3.264986 -0.112232 -1.204687 17 6 0 0.949388 -0.569944 1.318840 18 1 0 -0.069041 -0.219641 1.498969 19 1 0 0.937301 -1.659368 1.282360 20 1 0 1.567212 -0.255278 2.161191 21 6 0 1.433769 1.521365 0.021743 22 1 0 0.410043 1.867670 0.178255 23 1 0 2.052816 1.925871 0.824095 24 1 0 1.788547 1.919715 -0.928540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096569 1.780127 1.780823 0.000000 5 O 1.405213 2.019384 2.068852 2.071919 0.000000 6 C 2.345268 3.263778 2.629099 2.641595 1.407921 7 H 3.260697 4.033902 3.616435 3.605210 2.018820 8 H 2.620714 3.606669 2.995398 2.439927 2.072859 9 H 2.648601 3.617598 2.458286 3.060417 2.069132 10 H 2.916305 3.008287 3.850332 3.255235 1.908036 11 O 3.835282 3.849193 4.802339 4.060438 2.864251 12 C 4.164440 4.127237 5.234440 4.043371 3.564483 13 C 5.676779 5.597004 6.740036 5.553680 4.981909 14 H 6.236270 6.134101 7.319356 5.951816 5.718612 15 H 6.106494 6.183303 7.118043 5.996579 5.227919 16 H 6.074945 5.838366 7.127023 6.106906 5.360420 17 C 4.032636 4.324192 5.030172 3.584033 3.552418 18 H 3.099129 3.530033 4.048441 2.542610 2.820309 19 H 4.586867 5.034587 5.493206 4.207602 3.856754 20 H 4.750526 4.978257 5.742558 4.121687 4.495080 21 C 3.967275 3.582012 5.051448 3.838862 3.828804 22 H 3.009273 2.560288 4.070103 2.895403 3.151523 23 H 4.675748 4.305310 5.744506 4.333728 4.713113 24 H 4.507580 3.933066 5.546664 4.591499 4.304774 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094982 1.782319 1.782173 0.000000 10 H 2.705513 2.618803 3.084666 3.677434 0.000000 11 O 3.505381 3.228317 3.767611 4.521903 0.966333 12 C 4.187284 4.122875 4.100053 5.254592 1.955891 13 C 5.490068 5.221308 5.390298 6.574497 3.202256 14 H 6.215442 6.049358 5.964073 7.303810 4.069013 15 H 5.485959 5.037678 5.372062 6.565871 3.479882 16 H 6.030635 5.719588 6.096548 7.079832 3.486744 17 C 3.758712 3.824634 3.288715 4.816739 2.572472 18 H 3.018879 3.361325 2.461749 4.004029 2.455505 19 H 3.713904 3.533139 3.218069 4.766363 2.889034 20 H 4.706199 4.853386 4.095392 5.722013 3.585447 21 C 4.805089 5.011634 4.758326 5.764200 2.594262 22 H 4.245424 4.659172 4.229338 5.098080 2.464952 23 H 5.598024 5.862882 5.378453 6.557487 3.597093 24 H 5.413500 5.531782 5.544433 6.332631 2.937802 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311579 2.165025 1.090465 0.000000 15 H 2.594950 2.155609 1.089952 1.771961 0.000000 16 H 2.587492 2.154678 1.089846 1.771819 1.766499 17 C 2.416550 1.529219 2.506280 2.769953 2.738436 18 H 2.712654 2.167095 3.458738 3.768107 3.742321 19 H 2.646390 2.161302 2.751926 3.127369 2.532923 20 H 3.366114 2.176273 2.765972 2.582405 3.095220 21 C 2.413997 1.528770 2.506807 2.765198 3.456374 22 H 2.698414 2.166472 3.458834 3.770601 4.294234 23 H 3.365156 2.176533 2.778386 2.590159 3.779817 24 H 2.652386 2.160524 2.741862 3.103470 3.737229 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741276 1.090101 1.769874 0.000000 20 H 3.772537 1.090998 1.765540 1.772174 0.000000 21 C 2.743379 2.508119 2.733448 3.457268 2.784153 22 H 3.739417 2.744775 2.516084 3.733235 3.126977 23 H 3.120766 2.773341 3.092079 3.782634 2.604044 24 H 2.526843 3.457356 3.730989 4.292148 3.784973 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766126 0.000000 24 H 1.089765 1.768609 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513316 1.153842 0.178483 2 1 0 -2.095989 2.024779 -0.321802 3 1 0 -3.606568 1.210888 0.146418 4 1 0 -2.192257 1.152538 1.226997 5 8 0 -2.047126 0.013669 -0.497753 6 6 0 -2.534622 -1.187852 0.050824 7 1 0 -2.087619 -2.004705 -0.510358 8 1 0 -2.253895 -1.283593 1.105713 9 1 0 -3.625198 -1.240862 -0.031759 10 1 0 -0.210531 -0.232911 -0.952416 11 8 0 0.709236 -0.498122 -1.084671 12 6 0 1.482254 -0.006515 0.000859 13 6 0 2.902853 -0.491723 -0.249355 14 1 0 3.574215 -0.151024 0.539512 15 1 0 2.927048 -1.580888 -0.282990 16 1 0 3.264982 -0.112282 -1.204683 17 6 0 0.949377 -0.569959 1.318844 18 1 0 -0.069047 -0.219640 1.498973 19 1 0 0.937273 -1.659382 1.282364 20 1 0 1.567206 -0.255302 2.161195 21 6 0 1.433790 1.521344 0.021747 22 1 0 0.410069 1.867664 0.178259 23 1 0 2.052844 1.925839 0.824099 24 1 0 1.788575 1.919687 -0.928536 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034608 0.9357723 0.8690122 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3489853384 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3336000615 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000072 0.000001006 0.000000013 2 1 0.000000091 -0.000000399 -0.000000983 3 1 0.000000249 0.000000053 -0.000000863 4 1 -0.000000064 0.000000464 -0.000000787 5 8 0.000000122 -0.000000533 -0.000000330 6 6 0.000000056 0.000000163 0.000000369 7 1 -0.000000184 -0.000000301 0.000000690 8 1 -0.000000230 0.000000582 0.000000324 9 1 -0.000000151 -0.000000186 0.000000381 10 1 0.000000519 -0.000000315 0.000000445 11 8 -0.000000195 -0.000000308 -0.000000253 12 6 -0.000000533 -0.000000256 -0.000000588 13 6 -0.000000066 -0.000000268 0.000000226 14 1 0.000000308 0.000000060 0.000000410 15 1 0.000000098 -0.000000492 0.000000737 16 1 0.000000007 -0.000000620 0.000000272 17 6 -0.000000457 0.000000053 0.000000876 18 1 -0.000000144 0.000000424 0.000000078 19 1 -0.000000050 0.000000425 0.000000650 20 1 0.000000155 0.000000684 0.000000299 21 6 0.000000015 -0.000000059 -0.000000121 22 1 0.000000110 -0.000000193 -0.000000753 23 1 0.000000177 0.000000334 -0.000000494 24 1 0.000000093 -0.000000318 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001243 RMS 0.000000285 Search for a local minimum. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.67D-11 DEPred=-4.64D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 6.52D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00096 0.00386 0.00415 0.00758 0.01309 Eigenvalues --- 0.01591 0.01660 0.02195 0.02995 0.03430 Eigenvalues --- 0.04578 0.05466 0.05553 0.05637 0.05665 Eigenvalues --- 0.05690 0.05766 0.05994 0.06505 0.07389 Eigenvalues --- 0.07658 0.07739 0.07991 0.08284 0.08483 Eigenvalues --- 0.15661 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16086 0.16210 0.16416 Eigenvalues --- 0.16847 0.17511 0.19659 0.25668 0.29539 Eigenvalues --- 0.29904 0.30485 0.34058 0.34087 0.34193 Eigenvalues --- 0.34260 0.34367 0.34624 0.34687 0.34737 Eigenvalues --- 0.34811 0.34836 0.34857 0.34893 0.35029 Eigenvalues --- 0.35043 0.35639 0.42848 0.44173 0.44888 Eigenvalues --- 0.53879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.49439199D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.40353 0.64805 0.19422 -0.24867 0.00287 Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60566 0.00000 0.00000 -0.00001 0.00000 3.60566 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68422 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13989 0.00000 0.00000 -0.00001 0.00000 2.13988 A9 1.89215 0.00000 0.00000 0.00001 0.00001 1.89215 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94179 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03305 0.00000 0.00001 0.00000 0.00001 3.03306 A42 2.99435 0.00000 0.00002 0.00000 0.00001 2.99437 D1 -3.12965 0.00000 0.00000 0.00001 0.00000 -3.12964 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67016 0.00000 0.00000 0.00000 0.00000 -0.67016 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62160 0.00000 0.00001 0.00001 0.00002 0.62162 D14 -1.68688 0.00000 0.00001 0.00000 0.00001 -1.68687 D15 3.11378 0.00000 0.00001 0.00000 0.00000 3.11378 D16 1.03188 0.00000 0.00001 0.00000 0.00000 1.03189 D17 -1.08765 0.00000 0.00001 0.00000 0.00000 -1.08765 D18 3.13428 0.00000 0.00000 0.00000 0.00000 3.13427 D19 -1.04808 0.00000 0.00000 0.00000 0.00000 -1.04808 D20 1.03433 0.00000 0.00000 0.00000 0.00000 1.03432 D21 -1.07265 0.00000 0.00000 0.00000 0.00000 -1.07265 D22 1.02818 0.00000 0.00000 0.00000 0.00000 1.02818 D23 3.11059 0.00000 0.00000 0.00000 0.00000 3.11059 D24 1.06054 0.00000 0.00000 0.00000 0.00000 1.06054 D25 -3.12182 0.00000 0.00000 0.00000 0.00000 -3.12182 D26 -1.03941 0.00000 0.00000 0.00000 0.00000 -1.03941 D27 -1.11255 0.00000 0.00000 0.00001 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00001 0.00000 0.97591 D29 3.07924 0.00000 0.00000 0.00001 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00001 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00001 0.00000 -1.05542 D32 1.04791 0.00000 0.00000 0.00001 0.00000 1.04792 D33 1.00295 0.00000 0.00000 0.00001 0.00000 1.00296 D34 3.09141 0.00000 0.00000 0.00001 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00001 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11871 D40 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07198 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02873 0.00000 0.00000 0.00000 0.00000 -1.02873 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11486 0.00000 0.00000 0.00000 0.00000 -3.11486 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.145273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513322 1.153811 0.178459 2 1 0 -2.096001 2.024743 -0.321839 3 1 0 -3.606574 1.210847 0.146391 4 1 0 -2.192264 1.152525 1.226974 5 8 0 -2.047121 0.013632 -0.497760 6 6 0 -2.534612 -1.187885 0.050832 7 1 0 -2.087601 -2.004743 -0.510338 8 1 0 -2.253888 -1.283610 1.105723 9 1 0 -3.625186 -1.240905 -0.031755 10 1 0 -0.210525 -0.232930 -0.952415 11 8 0 0.709249 -0.498118 -1.084674 12 6 0 1.482257 -0.006498 0.000857 13 6 0 2.902869 -0.491665 -0.249365 14 1 0 3.574226 -0.150953 0.539501 15 1 0 2.927094 -1.580829 -0.283006 16 1 0 3.264984 -0.112209 -1.204692 17 6 0 0.949400 -0.569964 1.318841 18 1 0 -0.069033 -0.219676 1.498975 19 1 0 0.937328 -1.659387 1.282355 20 1 0 1.567223 -0.255293 2.161192 21 6 0 1.433752 1.521360 0.021755 22 1 0 0.410023 1.867651 0.178274 23 1 0 2.052798 1.925868 0.824108 24 1 0 1.788522 1.919720 -0.928527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096569 1.780127 1.780824 0.000000 5 O 1.405213 2.019383 2.068852 2.071920 0.000000 6 C 2.345268 3.263778 2.629097 2.641597 1.407921 7 H 3.260697 4.033902 3.616433 3.605211 2.018820 8 H 2.620714 3.606669 2.995395 2.439929 2.072859 9 H 2.648602 3.617598 2.458285 3.060420 2.069133 10 H 2.916299 3.008278 3.850327 3.255229 1.908033 11 O 3.835275 3.849178 4.802333 4.060433 2.864250 12 C 4.164434 4.127227 5.234435 4.043365 3.564482 13 C 5.676773 5.596987 6.740031 5.553676 4.981910 14 H 6.236265 6.134088 7.319352 5.951813 5.718613 15 H 6.106499 6.183295 7.118051 5.996590 5.227928 16 H 6.074926 5.838335 7.127005 6.106890 5.360415 17 C 4.032656 4.324211 5.030192 3.584057 3.552431 18 H 3.099157 3.530068 4.048466 2.542643 2.820321 19 H 4.586900 5.034614 5.493242 4.207644 3.856778 20 H 4.750542 4.978274 5.742574 4.121706 4.495089 21 C 3.967246 3.581984 5.051419 3.838826 3.828788 22 H 3.009238 2.560263 4.070068 2.895354 3.151502 23 H 4.675723 4.305288 5.744480 4.333695 4.713101 24 H 4.507537 3.933016 5.546621 4.591451 4.304752 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094982 1.782319 1.782173 0.000000 10 H 2.705517 2.618810 3.084670 3.677437 0.000000 11 O 3.505393 3.228335 3.767627 4.521913 0.966333 12 C 4.187291 4.122885 4.100063 5.254598 1.955891 13 C 5.490085 5.221331 5.390323 6.574513 3.202256 14 H 6.215458 6.049378 5.964095 7.303825 4.069014 15 H 5.485989 5.037712 5.372101 6.565900 3.479884 16 H 6.030649 5.719613 6.096568 7.079843 3.486743 17 C 3.758725 3.824639 3.288733 4.816753 2.572474 18 H 3.018878 3.361311 2.461746 4.004031 2.455505 19 H 3.713937 3.533159 3.218115 4.766398 2.889039 20 H 4.706208 4.853388 4.095404 5.722024 3.585448 21 C 4.805077 5.011631 4.758311 5.764185 2.594260 22 H 4.245399 4.659157 4.229305 5.098053 2.464950 23 H 5.598012 5.862879 5.378438 6.557473 3.597092 24 H 5.413486 5.531782 5.544417 6.332612 2.937798 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165026 1.090465 0.000000 15 H 2.594951 2.155609 1.089953 1.771961 0.000000 16 H 2.587491 2.154678 1.089846 1.771819 1.766499 17 C 2.416551 1.529220 2.506280 2.769955 2.738436 18 H 2.712654 2.167095 3.458738 3.768109 3.742321 19 H 2.646392 2.161302 2.751925 3.127369 2.532922 20 H 3.366115 2.176274 2.765974 2.582408 3.095222 21 C 2.413997 1.528770 2.506807 2.765197 3.456374 22 H 2.698414 2.166471 3.458834 3.770601 4.294234 23 H 3.365157 2.176533 2.778387 2.590160 3.779817 24 H 2.652386 2.160524 2.741862 3.103470 3.737230 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091950 0.000000 19 H 3.741276 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765541 1.772174 0.000000 21 C 2.743380 2.508119 2.733449 3.457268 2.784151 22 H 3.739418 2.744775 2.516084 3.733235 3.126975 23 H 3.120767 2.773341 3.092082 3.782634 2.604043 24 H 2.526845 3.457356 3.730990 4.292148 3.784972 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766126 0.000000 24 H 1.089765 1.768609 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513309 1.153847 0.178463 2 1 0 -2.095976 2.024774 -0.321835 3 1 0 -3.606560 1.210899 0.146395 4 1 0 -2.192251 1.152557 1.226978 5 8 0 -2.047124 0.013662 -0.497756 6 6 0 -2.534631 -1.187848 0.050836 7 1 0 -2.087631 -2.004712 -0.510334 8 1 0 -2.253908 -1.283577 1.105727 9 1 0 -3.625207 -1.240853 -0.031751 10 1 0 -0.210531 -0.232925 -0.952411 11 8 0 0.709239 -0.498126 -1.084670 12 6 0 1.482254 -0.006517 0.000861 13 6 0 2.902859 -0.491704 -0.249361 14 1 0 3.574221 -0.151000 0.539505 15 1 0 2.927069 -1.580868 -0.283002 16 1 0 3.264979 -0.112253 -1.204688 17 6 0 0.949389 -0.569975 1.318845 18 1 0 -0.069039 -0.219673 1.498979 19 1 0 0.937302 -1.659398 1.282359 20 1 0 1.567216 -0.255313 2.161196 21 6 0 1.433770 1.521342 0.021759 22 1 0 0.410045 1.867647 0.178278 23 1 0 2.052821 1.925841 0.824112 24 1 0 1.788545 1.919697 -0.928523 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034607 0.9357721 0.8690121 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3489445740 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3335592983 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000156 0.000000636 -0.000000066 2 1 -0.000000006 -0.000000269 -0.000000798 3 1 0.000000165 0.000000150 -0.000000742 4 1 -0.000000035 0.000000360 -0.000000732 5 8 -0.000000121 -0.000000659 -0.000000297 6 6 0.000000278 0.000000490 0.000000225 7 1 -0.000000143 -0.000000239 0.000000540 8 1 -0.000000216 0.000000374 0.000000405 9 1 -0.000000172 -0.000000043 0.000000332 10 1 0.000000294 -0.000000295 0.000000109 11 8 0.000000051 -0.000000265 0.000000350 12 6 -0.000000156 -0.000000250 -0.000000497 13 6 -0.000000123 -0.000000328 0.000000366 14 1 0.000000145 -0.000000012 0.000000328 15 1 0.000000004 -0.000000451 0.000000802 16 1 0.000000057 -0.000000684 0.000000243 17 6 -0.000000418 0.000000223 0.000000713 18 1 -0.000000111 0.000000573 -0.000000023 19 1 -0.000000174 0.000000396 0.000000722 20 1 0.000000044 0.000000656 0.000000159 21 6 0.000000042 -0.000000071 -0.000000172 22 1 0.000000178 -0.000000027 -0.000000759 23 1 0.000000098 0.000000179 -0.000000614 24 1 0.000000163 -0.000000442 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000802 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000882 RMS 0.000000152 Search for a local minimum. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.27D-13 DEPred=-4.15D-11 R=-5.49D-03 Trust test=-5.49D-03 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00309 0.00398 0.00426 0.00741 0.01482 Eigenvalues --- 0.01587 0.01720 0.02506 0.02748 0.03797 Eigenvalues --- 0.04781 0.05518 0.05567 0.05649 0.05663 Eigenvalues --- 0.05673 0.05765 0.06477 0.06614 0.06931 Eigenvalues --- 0.07707 0.07746 0.08102 0.08172 0.12692 Eigenvalues --- 0.15593 0.15760 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16108 0.16297 0.16403 Eigenvalues --- 0.16643 0.19237 0.19600 0.25295 0.29359 Eigenvalues --- 0.29588 0.30120 0.33784 0.34116 0.34177 Eigenvalues --- 0.34319 0.34521 0.34599 0.34704 0.34711 Eigenvalues --- 0.34746 0.34826 0.34841 0.34903 0.34918 Eigenvalues --- 0.35107 0.36084 0.43109 0.44705 0.45048 Eigenvalues --- 0.54080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02564 0.36495 -0.28729 -0.33306 0.22977 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60566 0.00000 0.00000 0.00000 -0.00001 3.60565 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68422 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13988 0.00000 0.00000 -0.00001 -0.00001 2.13987 A9 1.89215 0.00000 0.00000 0.00001 0.00001 1.89216 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03306 0.00000 0.00000 0.00000 0.00000 3.03306 A42 2.99437 0.00000 -0.00001 0.00000 -0.00001 2.99435 D1 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04679 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92031 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06826 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67016 0.00000 0.00000 0.00000 0.00000 -0.67016 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62162 0.00000 0.00001 0.00001 0.00002 0.62164 D14 -1.68687 0.00000 0.00001 0.00000 0.00001 -1.68685 D15 3.11378 0.00000 0.00000 -0.00001 -0.00001 3.11377 D16 1.03189 0.00000 0.00000 -0.00001 -0.00001 1.03188 D17 -1.08765 0.00000 0.00000 -0.00001 -0.00001 -1.08766 D18 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D19 -1.04808 0.00000 0.00000 0.00000 0.00000 -1.04808 D20 1.03432 0.00000 0.00000 0.00000 0.00000 1.03432 D21 -1.07265 0.00000 0.00000 0.00000 0.00000 -1.07265 D22 1.02818 0.00000 0.00000 0.00000 0.00000 1.02818 D23 3.11059 0.00000 0.00000 0.00000 0.00000 3.11059 D24 1.06054 0.00000 0.00000 0.00000 0.00000 1.06054 D25 -3.12182 0.00000 0.00000 0.00000 0.00000 -3.12182 D26 -1.03941 0.00000 0.00000 0.00000 0.00000 -1.03941 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07924 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04791 D33 1.00296 0.00000 0.00000 -0.00001 0.00000 1.00295 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09141 D35 -1.08844 0.00000 0.00000 -0.00001 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11871 D40 -1.07198 0.00000 0.00000 0.00000 0.00000 -1.07198 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03258 D42 -1.02873 0.00000 0.00000 0.00000 0.00000 -1.02873 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11486 0.00000 0.00000 0.00000 0.00000 -3.11486 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.319142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513327 1.153805 0.178458 2 1 0 -2.096013 2.024737 -0.321845 3 1 0 -3.606579 1.210834 0.146392 4 1 0 -2.192266 1.152524 1.226971 5 8 0 -2.047123 0.013625 -0.497759 6 6 0 -2.534608 -1.187892 0.050835 7 1 0 -2.087594 -2.004750 -0.510332 8 1 0 -2.253884 -1.283613 1.105727 9 1 0 -3.625183 -1.240917 -0.031750 10 1 0 -0.210527 -0.232914 -0.952415 11 8 0 0.709246 -0.498102 -1.084678 12 6 0 1.482256 -0.006492 0.000855 13 6 0 2.902865 -0.491671 -0.249366 14 1 0 3.574225 -0.150967 0.539501 15 1 0 2.927080 -1.580836 -0.283010 16 1 0 3.264984 -0.112217 -1.204692 17 6 0 0.949393 -0.569957 1.318838 18 1 0 -0.069036 -0.219657 1.498972 19 1 0 0.937309 -1.659380 1.282349 20 1 0 1.567220 -0.255295 2.161190 21 6 0 1.433765 1.521366 0.021759 22 1 0 0.410039 1.867666 0.178277 23 1 0 2.052814 1.925867 0.824113 24 1 0 1.788539 1.919726 -0.928521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405213 2.019383 2.068851 2.071919 0.000000 6 C 2.345269 3.263778 2.629096 2.641598 1.407921 7 H 3.260697 4.033902 3.616432 3.605212 2.018820 8 H 2.620714 3.606670 2.995393 2.439930 2.072859 9 H 2.648604 3.617598 2.458285 3.060423 2.069134 10 H 2.916290 3.008266 3.850319 3.255219 1.908029 11 O 3.835268 3.849170 4.802327 4.060425 2.864246 12 C 4.164435 4.127232 5.234435 4.043364 3.564483 13 C 5.676774 5.596994 6.740031 5.553675 4.981907 14 H 6.236270 6.134101 7.319357 5.951816 5.718614 15 H 6.106492 6.183294 7.118042 5.996582 5.227917 16 H 6.074931 5.838345 7.127010 6.106892 5.360416 17 C 4.032648 4.324208 5.030182 3.584048 3.552422 18 H 3.099148 3.530060 4.048456 2.542631 2.820316 19 H 4.586880 5.034600 5.493218 4.207624 3.856755 20 H 4.750542 4.978282 5.742573 4.121705 4.495086 21 C 3.967265 3.582008 5.051439 3.838838 3.828807 22 H 3.009263 2.560291 4.070094 2.895372 3.151529 23 H 4.675746 4.305318 5.744503 4.333712 4.713119 24 H 4.507559 3.933043 5.546645 4.591465 4.304774 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777452 0.000000 9 H 1.094982 1.782319 1.782172 0.000000 10 H 2.705522 2.618821 3.084676 3.677440 0.000000 11 O 3.505394 3.228339 3.767630 4.521913 0.966333 12 C 4.187291 4.122885 4.100064 5.254598 1.955891 13 C 5.490078 5.221321 5.390316 6.574506 3.202256 14 H 6.215452 6.049368 5.964089 7.303820 4.069014 15 H 5.485973 5.037692 5.372087 6.565884 3.479882 16 H 6.030646 5.719607 6.096565 7.079841 3.486744 17 C 3.758715 3.824629 3.288724 4.816744 2.572471 18 H 3.018878 3.361315 2.461748 4.004031 2.455503 19 H 3.713910 3.533132 3.218090 4.766371 2.889032 20 H 4.706201 4.853379 4.095397 5.722017 3.585446 21 C 4.805092 5.011645 4.758324 5.764202 2.594265 22 H 4.245424 4.659180 4.229327 5.098079 2.464955 23 H 5.598026 5.862889 5.378449 6.557490 3.597096 24 H 5.413504 5.531799 5.544432 6.332633 2.937804 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165027 1.090466 0.000000 15 H 2.594952 2.155610 1.089953 1.771961 0.000000 16 H 2.587490 2.154678 1.089846 1.771819 1.766499 17 C 2.416552 1.529220 2.506281 2.769957 2.738437 18 H 2.712656 2.167095 3.458739 3.768110 3.742323 19 H 2.646393 2.161303 2.751928 3.127373 2.532925 20 H 3.366115 2.176274 2.765972 2.582407 3.095220 21 C 2.413997 1.528770 2.506807 2.765198 3.456375 22 H 2.698414 2.166471 3.458834 3.770601 4.294234 23 H 3.365157 2.176534 2.778387 2.590161 3.779818 24 H 2.652386 2.160525 2.741863 3.103471 3.737231 16 17 18 19 20 16 H 0.000000 17 C 3.455386 0.000000 18 H 4.293837 1.091950 0.000000 19 H 3.741278 1.090101 1.769874 0.000000 20 H 3.772537 1.090998 1.765541 1.772174 0.000000 21 C 2.743381 2.508119 2.733447 3.457268 2.784152 22 H 3.739418 2.744775 2.516082 3.733235 3.126976 23 H 3.120768 2.773342 3.092080 3.782635 2.604044 24 H 2.526846 3.457356 3.730988 4.292148 3.784972 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766126 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513310 1.153848 0.178462 2 1 0 -2.095981 2.024774 -0.321841 3 1 0 -3.606561 1.210896 0.146396 4 1 0 -2.192249 1.152562 1.226975 5 8 0 -2.047125 0.013661 -0.497755 6 6 0 -2.534631 -1.187849 0.050839 7 1 0 -2.087631 -2.004713 -0.510328 8 1 0 -2.253908 -1.283574 1.105731 9 1 0 -3.625206 -1.240855 -0.031746 10 1 0 -0.210534 -0.232909 -0.952411 11 8 0 0.709234 -0.498113 -1.084673 12 6 0 1.482254 -0.006517 0.000860 13 6 0 2.902854 -0.491720 -0.249362 14 1 0 3.574220 -0.151027 0.539505 15 1 0 2.927051 -1.580885 -0.283006 16 1 0 3.264979 -0.112272 -1.204688 17 6 0 0.949381 -0.569972 1.318843 18 1 0 -0.069042 -0.219656 1.498977 19 1 0 0.937278 -1.659395 1.282354 20 1 0 1.567213 -0.255321 2.161194 21 6 0 1.433788 1.521342 0.021763 22 1 0 0.410068 1.867660 0.178281 23 1 0 2.052844 1.925833 0.824118 24 1 0 1.788569 1.919696 -0.928517 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034594 0.9357718 0.8690118 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3489036418 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3335183771 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000128 0.000000364 -0.000000321 2 1 0.000000160 -0.000000214 -0.000000805 3 1 0.000000104 0.000000254 -0.000000693 4 1 -0.000000062 0.000000402 -0.000000573 5 8 -0.000000194 -0.000000568 -0.000000266 6 6 0.000000158 0.000000509 0.000000274 7 1 -0.000000083 -0.000000279 0.000000537 8 1 -0.000000125 0.000000382 0.000000453 9 1 -0.000000186 0.000000111 0.000000257 10 1 -0.000000079 -0.000000548 0.000000019 11 8 0.000000347 -0.000000241 0.000000494 12 6 0.000000127 -0.000000333 -0.000000284 13 6 -0.000000143 -0.000000313 0.000000468 14 1 -0.000000030 0.000000015 0.000000245 15 1 0.000000032 -0.000000288 0.000000809 16 1 -0.000000002 -0.000000631 0.000000220 17 6 -0.000000141 0.000000382 0.000000421 18 1 -0.000000168 0.000000420 0.000000106 19 1 -0.000000038 0.000000293 0.000000680 20 1 -0.000000099 0.000000709 0.000000155 21 6 0.000000155 -0.000000081 -0.000000276 22 1 -0.000000012 -0.000000104 -0.000000677 23 1 0.000000020 0.000000168 -0.000000610 24 1 0.000000130 -0.000000407 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000809 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001289 RMS 0.000000179 Search for a local minimum. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.16D-11 DEPred=-8.32D-12 R= 9.81D+00 Trust test= 9.81D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00217 0.00389 0.00431 0.00468 0.01467 Eigenvalues --- 0.01604 0.01842 0.02510 0.02694 0.04312 Eigenvalues --- 0.04764 0.05508 0.05542 0.05629 0.05665 Eigenvalues --- 0.05684 0.05768 0.06364 0.06729 0.07561 Eigenvalues --- 0.07748 0.07816 0.08001 0.08480 0.13573 Eigenvalues --- 0.14797 0.15877 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16037 0.16094 0.16434 0.16702 Eigenvalues --- 0.17119 0.19765 0.24174 0.27112 0.29097 Eigenvalues --- 0.29548 0.30582 0.33932 0.34100 0.34182 Eigenvalues --- 0.34264 0.34504 0.34676 0.34705 0.34742 Eigenvalues --- 0.34796 0.34836 0.34891 0.34902 0.35019 Eigenvalues --- 0.35147 0.36131 0.43458 0.44678 0.46140 Eigenvalues --- 0.54503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.10560616D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68707 0.74231 -0.20994 -0.41774 0.19831 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13987 0.00000 0.00000 0.00000 0.00000 2.13987 A9 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93493 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03306 0.00000 0.00000 0.00000 0.00000 3.03306 A42 2.99435 0.00000 0.00001 0.00000 0.00001 2.99436 D1 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04679 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92031 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06826 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67016 0.00000 0.00000 0.00000 0.00000 -0.67016 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40905 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75745 D13 0.62164 0.00000 -0.00002 0.00000 -0.00002 0.62162 D14 -1.68685 0.00000 -0.00002 0.00000 -0.00002 -1.68687 D15 3.11377 0.00000 0.00000 0.00000 0.00000 3.11377 D16 1.03188 0.00000 0.00000 0.00000 0.00000 1.03187 D17 -1.08766 0.00000 0.00000 0.00000 0.00000 -1.08766 D18 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D19 -1.04808 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03432 0.00000 0.00000 0.00000 0.00000 1.03432 D21 -1.07265 0.00000 0.00000 0.00000 0.00000 -1.07265 D22 1.02818 0.00000 0.00000 0.00000 0.00000 1.02818 D23 3.11059 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06054 0.00000 0.00000 0.00000 0.00000 1.06053 D25 -3.12182 0.00000 0.00000 0.00000 0.00000 -3.12182 D26 -1.03941 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07924 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04791 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00295 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09141 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11871 D40 -1.07198 0.00000 0.00000 0.00000 0.00000 -1.07198 D41 1.03258 0.00000 0.00000 0.00000 0.00000 1.03258 D42 -1.02873 0.00000 0.00000 0.00000 0.00000 -1.02873 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11486 0.00000 0.00000 0.00000 0.00000 -3.11486 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.008161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513314 1.153801 0.178471 2 1 0 -2.095991 2.024734 -0.321823 3 1 0 -3.606565 1.210843 0.146406 4 1 0 -2.192252 1.152505 1.226984 5 8 0 -2.047121 0.013624 -0.497759 6 6 0 -2.534617 -1.187894 0.050824 7 1 0 -2.087612 -2.004751 -0.510353 8 1 0 -2.253891 -1.283629 1.105714 9 1 0 -3.625192 -1.240908 -0.031759 10 1 0 -0.210527 -0.232923 -0.952417 11 8 0 0.709247 -0.498109 -1.084677 12 6 0 1.482255 -0.006492 0.000855 13 6 0 2.902865 -0.491669 -0.249362 14 1 0 3.574224 -0.150955 0.539502 15 1 0 2.927084 -1.580834 -0.282995 16 1 0 3.264982 -0.112222 -1.204691 17 6 0 0.949392 -0.569950 1.318841 18 1 0 -0.069039 -0.219655 1.498971 19 1 0 0.937313 -1.659373 1.282360 20 1 0 1.567216 -0.255279 2.161191 21 6 0 1.433761 1.521367 0.021751 22 1 0 0.410034 1.867665 0.178264 23 1 0 2.052808 1.925873 0.824104 24 1 0 1.788536 1.919722 -0.928531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778621 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019382 2.068851 2.071919 0.000000 6 C 2.345268 3.263777 2.629096 2.641596 1.407921 7 H 3.260697 4.033902 3.616433 3.605211 2.018820 8 H 2.620714 3.606669 2.995394 2.439928 2.072859 9 H 2.648603 3.617598 2.458286 3.060421 2.069134 10 H 2.916288 3.008261 3.850318 3.255216 1.908030 11 O 3.835263 3.849161 4.802324 4.060418 2.864247 12 C 4.164421 4.127208 5.234423 4.043349 3.564480 13 C 5.676760 5.596972 6.740019 5.553658 4.981906 14 H 6.236253 6.134072 7.319341 5.951797 5.718612 15 H 6.106481 6.183276 7.118034 5.996564 5.227919 16 H 6.074920 5.838328 7.127000 6.106880 5.360413 17 C 4.032629 4.324178 5.030166 3.584022 3.552420 18 H 3.099125 3.530029 4.048437 2.542603 2.820311 19 H 4.586867 5.034579 5.493211 4.207601 3.856759 20 H 4.750517 4.978243 5.742551 4.121675 4.495082 21 C 3.967249 3.581978 5.051421 3.838830 3.828801 22 H 3.009246 2.560257 4.070074 2.895369 3.151521 23 H 4.675725 4.305282 5.744480 4.333699 4.713113 24 H 4.507550 3.933023 5.546631 4.591464 4.304770 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782319 1.782172 0.000000 10 H 2.705523 2.618825 3.084676 3.677443 0.000000 11 O 3.505399 3.228350 3.767631 4.521919 0.966334 12 C 4.187298 4.122903 4.100071 5.254604 1.955891 13 C 5.490086 5.221340 5.390322 6.574515 3.202256 14 H 6.215463 6.049392 5.964099 7.303830 4.069015 15 H 5.485983 5.037715 5.372090 6.565896 3.479884 16 H 6.030650 5.719619 6.096567 7.079845 3.486743 17 C 3.758728 3.824657 3.288736 4.816755 2.572472 18 H 3.018888 3.361337 2.461761 4.004038 2.455504 19 H 3.713929 3.533168 3.218101 4.766391 2.889036 20 H 4.706214 4.853408 4.095412 5.722028 3.585446 21 C 4.805098 5.011657 4.758336 5.764203 2.594266 22 H 4.245427 4.659188 4.229340 5.098077 2.464955 23 H 5.598033 5.862905 5.378463 6.557491 3.597097 24 H 5.413508 5.531807 5.544442 6.332633 2.937806 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165027 1.090466 0.000000 15 H 2.594954 2.155610 1.089953 1.771961 0.000000 16 H 2.587488 2.154678 1.089846 1.771819 1.766499 17 C 2.416553 1.529220 2.506281 2.769958 2.738436 18 H 2.712656 2.167096 3.458739 3.768112 3.742321 19 H 2.646396 2.161304 2.751926 3.127373 2.532922 20 H 3.366115 2.176273 2.765972 2.582409 3.095219 21 C 2.413997 1.528771 2.506807 2.765196 3.456375 22 H 2.698413 2.166471 3.458834 3.770600 4.294234 23 H 3.365158 2.176535 2.778388 2.590159 3.779818 24 H 2.652386 2.160525 2.741863 3.103467 3.737232 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741276 1.090101 1.769874 0.000000 20 H 3.772537 1.090999 1.765542 1.772174 0.000000 21 C 2.743382 2.508119 2.733449 3.457268 2.784149 22 H 3.739419 2.744775 2.516084 3.733236 3.126974 23 H 3.120771 2.773342 3.092082 3.782634 2.604041 24 H 2.526847 3.457356 3.730990 4.292149 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513295 1.153850 0.178475 2 1 0 -2.095955 2.024775 -0.321819 3 1 0 -3.606545 1.210913 0.146410 4 1 0 -2.192233 1.152548 1.226988 5 8 0 -2.047124 0.013665 -0.497755 6 6 0 -2.534642 -1.187845 0.050828 7 1 0 -2.087654 -2.004710 -0.510348 8 1 0 -2.253919 -1.283584 1.105719 9 1 0 -3.625219 -1.240837 -0.031755 10 1 0 -0.210534 -0.232917 -0.952413 11 8 0 0.709235 -0.498121 -1.084672 12 6 0 1.482252 -0.006519 0.000859 13 6 0 2.902853 -0.491723 -0.249358 14 1 0 3.574218 -0.151022 0.539506 15 1 0 2.927051 -1.580888 -0.282991 16 1 0 3.264977 -0.112283 -1.204687 17 6 0 0.949378 -0.569967 1.318845 18 1 0 -0.069046 -0.219652 1.498975 19 1 0 0.937279 -1.659390 1.282364 20 1 0 1.567209 -0.255308 2.161195 21 6 0 1.433787 1.521341 0.021755 22 1 0 0.410067 1.867659 0.178268 23 1 0 2.052842 1.925835 0.824108 24 1 0 1.788570 1.919690 -0.928527 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034591 0.9357729 0.8690128 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3489856618 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3336003727 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000039 0.000000330 -0.000000484 2 1 0.000000190 0.000000038 -0.000000915 3 1 0.000000038 0.000000110 -0.000000673 4 1 -0.000000032 0.000000542 -0.000000516 5 8 -0.000000255 -0.000000597 -0.000000156 6 6 0.000000055 -0.000000051 0.000000332 7 1 -0.000000101 -0.000000069 0.000000720 8 1 -0.000000102 0.000000536 0.000000289 9 1 0.000000035 0.000000117 0.000000256 10 1 0.000000413 -0.000000396 0.000000299 11 8 -0.000000075 -0.000000334 0.000000186 12 6 -0.000000088 -0.000000184 0.000000015 13 6 0.000000036 -0.000000357 0.000000405 14 1 -0.000000032 -0.000000057 0.000000281 15 1 -0.000000024 -0.000000307 0.000000746 16 1 0.000000057 -0.000000626 0.000000205 17 6 -0.000000160 0.000000327 0.000000309 18 1 -0.000000056 0.000000470 0.000000107 19 1 -0.000000162 0.000000400 0.000000624 20 1 -0.000000129 0.000000615 0.000000180 21 6 0.000000108 -0.000000149 -0.000000466 22 1 0.000000027 0.000000000 -0.000000623 23 1 0.000000068 0.000000103 -0.000000536 24 1 0.000000152 -0.000000462 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000103 Search for a local minimum. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.16D-11 DEPred=-3.01D-12 R= 2.05D+01 Trust test= 2.05D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00308 0.00392 0.00409 0.00568 0.01498 Eigenvalues --- 0.01591 0.01946 0.02432 0.02703 0.04317 Eigenvalues --- 0.04842 0.05149 0.05539 0.05608 0.05674 Eigenvalues --- 0.05679 0.05768 0.05833 0.06741 0.07170 Eigenvalues --- 0.07738 0.07780 0.08017 0.08200 0.12365 Eigenvalues --- 0.14580 0.15932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16036 0.16092 0.16151 0.16448 0.16634 Eigenvalues --- 0.17154 0.19416 0.20961 0.26351 0.29328 Eigenvalues --- 0.29547 0.30542 0.33868 0.34189 0.34222 Eigenvalues --- 0.34281 0.34619 0.34685 0.34738 0.34781 Eigenvalues --- 0.34796 0.34869 0.34886 0.34923 0.34980 Eigenvalues --- 0.35136 0.37413 0.43411 0.44683 0.45627 Eigenvalues --- 0.54931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.79311 0.41392 0.12852 -0.30461 -0.03094 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13987 0.00000 0.00000 0.00000 -0.00001 2.13987 A9 1.89216 0.00000 0.00000 0.00000 0.00001 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93563 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03306 0.00000 0.00000 0.00000 0.00000 3.03306 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67016 0.00000 0.00000 0.00000 0.00000 -0.67017 D11 1.40905 0.00000 0.00000 0.00000 0.00000 1.40904 D12 -2.75745 0.00000 0.00000 0.00000 0.00000 -2.75746 D13 0.62162 0.00000 0.00001 0.00000 0.00001 0.62163 D14 -1.68687 0.00000 0.00001 0.00000 0.00001 -1.68686 D15 3.11377 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03187 0.00000 0.00000 0.00000 -0.00001 1.03187 D17 -1.08766 0.00000 0.00000 0.00000 0.00000 -1.08766 D18 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03432 0.00000 0.00000 0.00000 0.00000 1.03432 D21 -1.07265 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02818 0.00000 0.00000 0.00000 0.00000 1.02818 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06053 0.00000 0.00000 0.00000 0.00000 1.06053 D25 -3.12182 0.00000 0.00000 0.00000 0.00000 -3.12182 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11871 D40 -1.07198 0.00000 0.00000 0.00000 0.00000 -1.07198 D41 1.03258 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02873 0.00000 0.00000 0.00000 0.00000 -1.02873 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11486 0.00000 0.00000 0.00000 0.00000 -3.11486 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.979838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513313 1.153801 0.178462 2 1 0 -2.095989 2.024731 -0.321839 3 1 0 -3.606564 1.210844 0.146396 4 1 0 -2.192251 1.152512 1.226975 5 8 0 -2.047122 0.013619 -0.497760 6 6 0 -2.534619 -1.187895 0.050832 7 1 0 -2.087615 -2.004755 -0.510339 8 1 0 -2.253894 -1.283622 1.105723 9 1 0 -3.625194 -1.240908 -0.031752 10 1 0 -0.210527 -0.232922 -0.952416 11 8 0 0.709248 -0.498103 -1.084678 12 6 0 1.482256 -0.006491 0.000855 13 6 0 2.902866 -0.491667 -0.249365 14 1 0 3.574225 -0.150955 0.539500 15 1 0 2.927085 -1.580831 -0.283001 16 1 0 3.264982 -0.112217 -1.204693 17 6 0 0.949393 -0.569955 1.318838 18 1 0 -0.069039 -0.219660 1.498969 19 1 0 0.937314 -1.659378 1.282353 20 1 0 1.567217 -0.255288 2.161189 21 6 0 1.433761 1.521367 0.021757 22 1 0 0.410033 1.867665 0.178272 23 1 0 2.052807 1.925871 0.824112 24 1 0 1.788535 1.919728 -0.928523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778621 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345268 3.263777 2.629096 2.641596 1.407921 7 H 3.260697 4.033901 3.616433 3.605211 2.018820 8 H 2.620714 3.606669 2.995394 2.439928 2.072859 9 H 2.648604 3.617598 2.458286 3.060421 2.069134 10 H 2.916283 3.008254 3.850314 3.255211 1.908029 11 O 3.835259 3.849152 4.802320 4.060414 2.864246 12 C 4.164420 4.127206 5.234422 4.043347 3.564481 13 C 5.676759 5.596969 6.740019 5.553658 4.981906 14 H 6.236254 6.134072 7.319342 5.951798 5.718613 15 H 6.106480 6.183273 7.118034 5.996566 5.227919 16 H 6.074916 5.838320 7.126997 6.106876 5.360413 17 C 4.032633 4.324184 5.030170 3.584028 3.552420 18 H 3.099131 3.530037 4.048442 2.542611 2.820312 19 H 4.586871 5.034582 5.493214 4.207609 3.856758 20 H 4.750523 4.978252 5.742556 4.121682 4.495083 21 C 3.967248 3.581978 5.051420 3.838823 3.828805 22 H 3.009245 2.560259 4.070072 2.895359 3.151526 23 H 4.675726 4.305286 5.744480 4.333694 4.713117 24 H 4.507544 3.933017 5.546627 4.591454 4.304773 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705527 2.618833 3.084680 3.677446 0.000000 11 O 3.505405 3.228360 3.767639 4.521924 0.966334 12 C 4.187301 4.122907 4.100074 5.254607 1.955891 13 C 5.490090 5.221345 5.390327 6.574518 3.202256 14 H 6.215466 6.049395 5.964102 7.303832 4.069015 15 H 5.485987 5.037720 5.372098 6.565900 3.479883 16 H 6.030654 5.719626 6.096573 7.079849 3.486743 17 C 3.758727 3.824652 3.288736 4.816754 2.572470 18 H 3.018885 3.361330 2.461757 4.004035 2.455501 19 H 3.713927 3.533161 3.218105 4.766390 2.889032 20 H 4.706211 4.853401 4.095408 5.722025 3.585444 21 C 4.805099 5.011662 4.758334 5.764205 2.594268 22 H 4.245428 4.659192 4.229335 5.098077 2.464957 23 H 5.598033 5.862907 5.378459 6.557491 3.597099 24 H 5.413512 5.531816 5.544442 6.332636 2.937809 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165028 1.090466 0.000000 15 H 2.594955 2.155610 1.089953 1.771961 0.000000 16 H 2.587487 2.154678 1.089846 1.771819 1.766499 17 C 2.416552 1.529221 2.506281 2.769960 2.738436 18 H 2.712655 2.167096 3.458739 3.768113 3.742321 19 H 2.646396 2.161304 2.751927 3.127375 2.532922 20 H 3.366115 2.176273 2.765972 2.582411 3.095218 21 C 2.413997 1.528771 2.506807 2.765195 3.456376 22 H 2.698413 2.166471 3.458834 3.770599 4.294234 23 H 3.365157 2.176535 2.778388 2.590158 3.779818 24 H 2.652386 2.160525 2.741863 3.103466 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455386 0.000000 18 H 4.293836 1.091950 0.000000 19 H 3.741276 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743383 2.508119 2.733448 3.457268 2.784148 22 H 3.739419 2.744775 2.516083 3.733236 3.126973 23 H 3.120772 2.773341 3.092081 3.782634 2.604040 24 H 2.526848 3.457356 3.730989 4.292149 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513293 1.153852 0.178466 2 1 0 -2.095952 2.024774 -0.321834 3 1 0 -3.606543 1.210916 0.146401 4 1 0 -2.192231 1.152557 1.226979 5 8 0 -2.047124 0.013661 -0.497756 6 6 0 -2.534645 -1.187843 0.050836 7 1 0 -2.087658 -2.004713 -0.510335 8 1 0 -2.253922 -1.283576 1.105727 9 1 0 -3.625222 -1.240835 -0.031747 10 1 0 -0.210535 -0.232917 -0.952411 11 8 0 0.709235 -0.498116 -1.084674 12 6 0 1.482253 -0.006519 0.000859 13 6 0 2.902853 -0.491723 -0.249360 14 1 0 3.574219 -0.151024 0.539504 15 1 0 2.927051 -1.580888 -0.282997 16 1 0 3.264977 -0.112280 -1.204689 17 6 0 0.949379 -0.569972 1.318843 18 1 0 -0.069046 -0.219658 1.498974 19 1 0 0.937278 -1.659395 1.282357 20 1 0 1.567209 -0.255317 2.161194 21 6 0 1.433788 1.521340 0.021762 22 1 0 0.410067 1.867658 0.178277 23 1 0 2.052842 1.925831 0.824117 24 1 0 1.788570 1.919694 -0.928518 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034594 0.9357725 0.8690125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3489650756 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3335797899 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000018 0.000000347 -0.000000590 2 1 0.000000183 -0.000000047 -0.000000772 3 1 0.000000128 0.000000151 -0.000000656 4 1 -0.000000019 0.000000427 -0.000000538 5 8 -0.000000197 -0.000000179 -0.000000070 6 6 -0.000000144 -0.000000134 0.000000350 7 1 -0.000000030 -0.000000196 0.000000570 8 1 -0.000000065 0.000000452 0.000000312 9 1 -0.000000006 0.000000154 0.000000260 10 1 0.000000334 -0.000000384 0.000000214 11 8 -0.000000077 -0.000000500 0.000000114 12 6 -0.000000066 -0.000000151 0.000000146 13 6 0.000000020 -0.000000320 0.000000378 14 1 -0.000000050 -0.000000022 0.000000293 15 1 -0.000000049 -0.000000313 0.000000784 16 1 0.000000052 -0.000000666 0.000000224 17 6 -0.000000025 0.000000406 0.000000188 18 1 -0.000000129 0.000000504 0.000000168 19 1 -0.000000150 0.000000287 0.000000670 20 1 -0.000000132 0.000000661 0.000000265 21 6 0.000000152 -0.000000103 -0.000000572 22 1 0.000000037 -0.000000009 -0.000000632 23 1 0.000000061 0.000000133 -0.000000527 24 1 0.000000154 -0.000000501 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000784 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000059 Search for a local minimum. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.30D-11 DEPred=-7.98D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00283 0.00360 0.00408 0.00554 0.01337 Eigenvalues --- 0.01612 0.01900 0.02440 0.03368 0.04745 Eigenvalues --- 0.04974 0.05499 0.05538 0.05630 0.05681 Eigenvalues --- 0.05720 0.05764 0.05871 0.07041 0.07709 Eigenvalues --- 0.07765 0.08024 0.08166 0.09834 0.12688 Eigenvalues --- 0.15358 0.15867 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16029 Eigenvalues --- 0.16115 0.16151 0.16345 0.16542 0.17375 Eigenvalues --- 0.18087 0.20189 0.21571 0.26413 0.29439 Eigenvalues --- 0.29558 0.30425 0.34028 0.34191 0.34269 Eigenvalues --- 0.34301 0.34572 0.34686 0.34718 0.34754 Eigenvalues --- 0.34814 0.34859 0.34909 0.34957 0.35013 Eigenvalues --- 0.35574 0.37763 0.43147 0.44368 0.45291 Eigenvalues --- 0.55277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.70311 0.49303 0.04895 -0.08063 -0.16446 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66058 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89686 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13987 0.00000 0.00000 0.00000 0.00000 2.13986 A9 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93563 0.00000 0.00000 0.00000 0.00000 1.93563 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03306 0.00000 0.00000 0.00000 0.00000 3.03307 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24783 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67017 0.00000 0.00000 0.00000 0.00000 -0.67017 D11 1.40904 0.00000 0.00000 0.00000 0.00000 1.40904 D12 -2.75746 0.00000 0.00000 0.00000 0.00000 -2.75746 D13 0.62163 0.00000 0.00000 0.00000 0.00000 0.62163 D14 -1.68686 0.00000 0.00000 0.00000 0.00000 -1.68686 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03187 0.00000 0.00000 0.00000 0.00000 1.03187 D17 -1.08766 0.00000 0.00000 0.00000 0.00000 -1.08767 D18 3.13427 0.00000 0.00000 0.00000 0.00000 3.13426 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03432 0.00000 0.00000 0.00000 0.00000 1.03431 D21 -1.07266 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02818 0.00000 0.00000 0.00000 0.00000 1.02817 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06053 0.00000 0.00000 0.00000 0.00000 1.06053 D25 -3.12182 0.00000 0.00000 0.00000 0.00000 -3.12183 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11870 D40 -1.07198 0.00000 0.00000 0.00000 0.00000 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02873 0.00000 0.00000 0.00000 0.00000 -1.02874 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11486 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.150790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513312 1.153800 0.178463 2 1 0 -2.095983 2.024729 -0.321835 3 1 0 -3.606563 1.210846 0.146395 4 1 0 -2.192251 1.152507 1.226976 5 8 0 -2.047123 0.013617 -0.497760 6 6 0 -2.534622 -1.187896 0.050830 7 1 0 -2.087621 -2.004757 -0.510342 8 1 0 -2.253897 -1.283625 1.105721 9 1 0 -3.625198 -1.240907 -0.031752 10 1 0 -0.210527 -0.232923 -0.952413 11 8 0 0.709248 -0.498102 -1.084678 12 6 0 1.482256 -0.006490 0.000855 13 6 0 2.902866 -0.491667 -0.249365 14 1 0 3.574226 -0.150951 0.539497 15 1 0 2.927086 -1.580831 -0.282998 16 1 0 3.264980 -0.112220 -1.204695 17 6 0 0.949393 -0.569953 1.318839 18 1 0 -0.069038 -0.219658 1.498970 19 1 0 0.937314 -1.659376 1.282354 20 1 0 1.567218 -0.255286 2.161189 21 6 0 1.433762 1.521368 0.021757 22 1 0 0.410034 1.867666 0.178271 23 1 0 2.052808 1.925872 0.824112 24 1 0 1.788538 1.919728 -0.928523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778621 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345269 3.263777 2.629098 2.641595 1.407921 7 H 3.260698 4.033902 3.616434 3.605211 2.018820 8 H 2.620715 3.606669 2.995396 2.439927 2.072859 9 H 2.648604 3.617599 2.458288 3.060419 2.069134 10 H 2.916281 3.008249 3.850312 3.255209 1.908029 11 O 3.835257 3.849146 4.802319 4.060413 2.864247 12 C 4.164418 4.127200 5.234421 4.043347 3.564483 13 C 5.676757 5.596963 6.740017 5.553657 4.981908 14 H 6.236252 6.134065 7.319341 5.951798 5.718615 15 H 6.106479 6.183268 7.118034 5.996564 5.227920 16 H 6.074915 5.838315 7.126995 6.106876 5.360414 17 C 4.032630 4.324177 5.030169 3.584025 3.552421 18 H 3.099129 3.530030 4.048442 2.542608 2.820314 19 H 4.586868 5.034575 5.493214 4.207605 3.856758 20 H 4.750521 4.978245 5.742556 4.121680 4.495085 21 C 3.967248 3.581973 5.051419 3.838826 3.828809 22 H 3.009245 2.560254 4.070071 2.895363 3.151530 23 H 4.675725 4.305280 5.744479 4.333696 4.713120 24 H 4.507546 3.933014 5.546627 4.591458 4.304778 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705529 2.618837 3.084680 3.677448 0.000000 11 O 3.505408 3.228366 3.767641 4.521928 0.966333 12 C 4.187306 4.122914 4.100078 5.254611 1.955890 13 C 5.490093 5.221352 5.390330 6.574521 3.202256 14 H 6.215471 6.049403 5.964108 7.303837 4.069014 15 H 5.485991 5.037726 5.372100 6.565904 3.479884 16 H 6.030656 5.719630 6.096574 7.079851 3.486742 17 C 3.758731 3.824660 3.288740 4.816758 2.572468 18 H 3.018890 3.361338 2.461763 4.004040 2.455499 19 H 3.713931 3.533169 3.218107 4.766394 2.889030 20 H 4.706216 4.853409 4.095414 5.722030 3.585443 21 C 4.805105 5.011670 4.758340 5.764209 2.594269 22 H 4.245433 4.659199 4.229342 5.098082 2.464958 23 H 5.598038 5.862915 5.378465 6.557495 3.597099 24 H 5.413518 5.531824 5.544448 6.332642 2.937812 11 12 13 14 15 11 O 0.000000 12 C 1.420424 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165028 1.090466 0.000000 15 H 2.594957 2.155610 1.089953 1.771961 0.000000 16 H 2.587485 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769961 2.738435 18 H 2.712655 2.167096 3.458739 3.768114 3.742320 19 H 2.646396 2.161304 2.751927 3.127377 2.532921 20 H 3.366115 2.176273 2.765972 2.582412 3.095216 21 C 2.413997 1.528771 2.506807 2.765194 3.456376 22 H 2.698412 2.166471 3.458834 3.770598 4.294235 23 H 3.365157 2.176535 2.778389 2.590157 3.779818 24 H 2.652387 2.160525 2.741863 3.103463 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091950 0.000000 19 H 3.741275 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733449 3.457268 2.784148 22 H 3.739419 2.744775 2.516084 3.733236 3.126974 23 H 3.120775 2.773341 3.092081 3.782633 2.604039 24 H 2.526849 3.457357 3.730990 4.292150 3.784969 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513290 1.153854 0.178468 2 1 0 -2.095944 2.024774 -0.321831 3 1 0 -3.606540 1.210923 0.146400 4 1 0 -2.192230 1.152554 1.226981 5 8 0 -2.047126 0.013661 -0.497756 6 6 0 -2.534649 -1.187842 0.050835 7 1 0 -2.087666 -2.004713 -0.510338 8 1 0 -2.253926 -1.283577 1.105725 9 1 0 -3.625227 -1.240830 -0.031748 10 1 0 -0.210535 -0.232917 -0.952409 11 8 0 0.709235 -0.498115 -1.084674 12 6 0 1.482253 -0.006520 0.000859 13 6 0 2.902853 -0.491726 -0.249360 14 1 0 3.574221 -0.151024 0.539502 15 1 0 2.927050 -1.580891 -0.282993 16 1 0 3.264975 -0.112286 -1.204691 17 6 0 0.949378 -0.569972 1.318843 18 1 0 -0.069045 -0.219655 1.498975 19 1 0 0.937277 -1.659395 1.282358 20 1 0 1.567210 -0.255317 2.161194 21 6 0 1.433791 1.521340 0.021762 22 1 0 0.410071 1.867659 0.178275 23 1 0 2.052845 1.925830 0.824117 24 1 0 1.788575 1.919693 -0.928519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034589 0.9357719 0.8690119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3489060915 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3335208120 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000021 0.000000177 -0.000000715 2 1 0.000000189 -0.000000025 -0.000000851 3 1 0.000000092 0.000000125 -0.000000616 4 1 0.000000006 0.000000519 -0.000000494 5 8 -0.000000091 -0.000000077 -0.000000065 6 6 -0.000000194 -0.000000227 0.000000420 7 1 -0.000000022 -0.000000156 0.000000640 8 1 -0.000000052 0.000000503 0.000000309 9 1 0.000000018 0.000000152 0.000000254 10 1 0.000000183 -0.000000381 0.000000148 11 8 -0.000000094 -0.000000543 0.000000078 12 6 0.000000012 -0.000000096 0.000000343 13 6 0.000000066 -0.000000290 0.000000362 14 1 -0.000000080 -0.000000061 0.000000296 15 1 -0.000000065 -0.000000291 0.000000733 16 1 0.000000074 -0.000000640 0.000000253 17 6 0.000000041 0.000000410 0.000000088 18 1 -0.000000111 0.000000481 0.000000166 19 1 -0.000000158 0.000000305 0.000000646 20 1 -0.000000175 0.000000636 0.000000274 21 6 0.000000140 -0.000000132 -0.000000601 22 1 0.000000040 -0.000000003 -0.000000589 23 1 0.000000055 0.000000119 -0.000000515 24 1 0.000000149 -0.000000506 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 RMS 0.000000345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000064 Search for a local minimum. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 12 DE= 1.49D-11 DEPred=-2.15D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00300 0.00337 0.00403 0.00493 0.01177 Eigenvalues --- 0.01599 0.01858 0.02442 0.02795 0.04481 Eigenvalues --- 0.04841 0.05342 0.05542 0.05616 0.05676 Eigenvalues --- 0.05689 0.05763 0.05784 0.06750 0.07619 Eigenvalues --- 0.07747 0.07793 0.08156 0.08364 0.13689 Eigenvalues --- 0.15475 0.15864 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16030 Eigenvalues --- 0.16067 0.16154 0.16397 0.16477 0.17189 Eigenvalues --- 0.17324 0.20576 0.22226 0.26683 0.29545 Eigenvalues --- 0.30001 0.30832 0.34032 0.34188 0.34252 Eigenvalues --- 0.34314 0.34600 0.34697 0.34749 0.34776 Eigenvalues --- 0.34822 0.34882 0.34903 0.34967 0.35020 Eigenvalues --- 0.36019 0.37822 0.43079 0.44128 0.45202 Eigenvalues --- 0.54957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86145 0.29021 -0.25900 0.02370 0.08363 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66058 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97149 A8 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A9 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93563 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03307 0.00000 0.00000 0.00000 0.00000 3.03307 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83746 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24783 0.00000 0.00000 0.00000 0.00000 -1.24784 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67017 0.00000 0.00000 0.00000 0.00000 -0.67017 D11 1.40904 0.00000 0.00000 0.00000 0.00000 1.40904 D12 -2.75746 0.00000 0.00000 0.00000 0.00000 -2.75746 D13 0.62163 0.00000 0.00000 0.00000 0.00000 0.62164 D14 -1.68686 0.00000 0.00000 0.00000 0.00000 -1.68685 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03187 0.00000 0.00000 0.00000 0.00000 1.03186 D17 -1.08767 0.00000 0.00000 0.00000 0.00000 -1.08767 D18 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D21 -1.07266 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06053 0.00000 0.00000 0.00000 0.00000 1.06053 D25 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11870 0.00000 0.00000 0.00000 0.00000 3.11871 D40 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07198 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.930596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513311 1.153801 0.178460 2 1 0 -2.095982 2.024728 -0.321840 3 1 0 -3.606562 1.210848 0.146393 4 1 0 -2.192250 1.152510 1.226973 5 8 0 -2.047124 0.013616 -0.497761 6 6 0 -2.534622 -1.187897 0.050833 7 1 0 -2.087622 -2.004759 -0.510338 8 1 0 -2.253895 -1.283623 1.105724 9 1 0 -3.625198 -1.240907 -0.031748 10 1 0 -0.210527 -0.232923 -0.952414 11 8 0 0.709248 -0.498101 -1.084679 12 6 0 1.482256 -0.006490 0.000854 13 6 0 2.902866 -0.491666 -0.249365 14 1 0 3.574226 -0.150952 0.539499 15 1 0 2.927087 -1.580830 -0.283001 16 1 0 3.264981 -0.112215 -1.204694 17 6 0 0.949393 -0.569955 1.318838 18 1 0 -0.069038 -0.219661 1.498970 19 1 0 0.937314 -1.659378 1.282351 20 1 0 1.567218 -0.255289 2.161189 21 6 0 1.433762 1.521368 0.021759 22 1 0 0.410034 1.867666 0.178273 23 1 0 2.052807 1.925871 0.824114 24 1 0 1.788537 1.919730 -0.928521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345269 3.263778 2.629099 2.641596 1.407921 7 H 3.260698 4.033902 3.616435 3.605211 2.018820 8 H 2.620715 3.606669 2.995398 2.439928 2.072859 9 H 2.648604 3.617599 2.458288 3.060419 2.069134 10 H 2.916280 3.008247 3.850312 3.255207 1.908029 11 O 3.835255 3.849143 4.802318 4.060412 2.864247 12 C 4.164417 4.127198 5.234421 4.043346 3.564483 13 C 5.676757 5.596961 6.740017 5.553656 4.981908 14 H 6.236251 6.134065 7.319340 5.951796 5.718615 15 H 6.106478 6.183266 7.118034 5.996564 5.227920 16 H 6.074913 5.838312 7.126994 6.106874 5.360415 17 C 4.032631 4.324178 5.030170 3.584027 3.552421 18 H 3.099131 3.530033 4.048443 2.542610 2.820314 19 H 4.586869 5.034576 5.493215 4.207607 3.856757 20 H 4.750523 4.978248 5.742557 4.121682 4.495085 21 C 3.967246 3.581972 5.051417 3.838823 3.828809 22 H 3.009243 2.560253 4.070070 2.895358 3.151531 23 H 4.675724 4.305281 5.744478 4.333693 4.713121 24 H 4.507543 3.933011 5.546625 4.591453 4.304778 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705531 2.618840 3.084680 3.677450 0.000000 11 O 3.505410 3.228370 3.767642 4.521930 0.966333 12 C 4.187306 4.122915 4.100077 5.254611 1.955890 13 C 5.490094 5.221354 5.390329 6.574522 3.202256 14 H 6.215470 6.049403 5.964105 7.303837 4.069014 15 H 5.485992 5.037728 5.372100 6.565905 3.479883 16 H 6.030658 5.719634 6.096575 7.079853 3.486743 17 C 3.758730 3.824658 3.288738 4.816756 2.572467 18 H 3.018888 3.361335 2.461759 4.004037 2.455499 19 H 3.713929 3.533166 3.218106 4.766392 2.889029 20 H 4.706214 4.853407 4.095410 5.722027 3.585443 21 C 4.805105 5.011671 4.758337 5.764209 2.594270 22 H 4.245433 4.659200 4.229338 5.098081 2.464958 23 H 5.598037 5.862915 5.378461 6.557494 3.597099 24 H 5.413518 5.531826 5.544446 6.332642 2.937812 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165028 1.090466 0.000000 15 H 2.594956 2.155610 1.089953 1.771961 0.000000 16 H 2.587486 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769960 2.738435 18 H 2.712656 2.167096 3.458739 3.768113 3.742321 19 H 2.646396 2.161304 2.751927 3.127376 2.532922 20 H 3.366115 2.176273 2.765972 2.582411 3.095217 21 C 2.413997 1.528771 2.506807 2.765194 3.456376 22 H 2.698412 2.166471 3.458834 3.770599 4.294235 23 H 3.365157 2.176535 2.778388 2.590157 3.779818 24 H 2.652386 2.160525 2.741862 3.103464 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741275 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743383 2.508119 2.733449 3.457268 2.784149 22 H 3.739419 2.744775 2.516084 3.733236 3.126974 23 H 3.120773 2.773341 3.092081 3.782634 2.604040 24 H 2.526848 3.457357 3.730990 4.292150 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513289 1.153855 0.178464 2 1 0 -2.095942 2.024773 -0.321836 3 1 0 -3.606539 1.210925 0.146397 4 1 0 -2.192229 1.152558 1.226978 5 8 0 -2.047126 0.013660 -0.497756 6 6 0 -2.534650 -1.187842 0.050838 7 1 0 -2.087667 -2.004714 -0.510333 8 1 0 -2.253925 -1.283574 1.105728 9 1 0 -3.625227 -1.240829 -0.031743 10 1 0 -0.210535 -0.232917 -0.952409 11 8 0 0.709235 -0.498114 -1.084675 12 6 0 1.482253 -0.006520 0.000859 13 6 0 2.902853 -0.491725 -0.249360 14 1 0 3.574220 -0.151026 0.539504 15 1 0 2.927051 -1.580890 -0.282997 16 1 0 3.264976 -0.112283 -1.204690 17 6 0 0.949378 -0.569974 1.318842 18 1 0 -0.069045 -0.219658 1.498975 19 1 0 0.937277 -1.659397 1.282355 20 1 0 1.567210 -0.255321 2.161194 21 6 0 1.433791 1.521340 0.021763 22 1 0 0.410070 1.867658 0.178278 23 1 0 2.052845 1.925829 0.824119 24 1 0 1.788574 1.919694 -0.928516 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034585 0.9357720 0.8690119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3488973186 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3335120365 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000027 0.000000097 -0.000000579 2 1 0.000000188 -0.000000067 -0.000000822 3 1 0.000000071 0.000000167 -0.000000649 4 1 -0.000000030 0.000000485 -0.000000506 5 8 -0.000000029 -0.000000096 -0.000000123 6 6 -0.000000131 -0.000000059 0.000000357 7 1 -0.000000049 -0.000000120 0.000000618 8 1 -0.000000093 0.000000449 0.000000337 9 1 -0.000000026 0.000000135 0.000000248 10 1 0.000000131 -0.000000382 0.000000142 11 8 -0.000000010 -0.000000531 0.000000164 12 6 0.000000023 -0.000000105 0.000000262 13 6 0.000000026 -0.000000317 0.000000345 14 1 -0.000000044 -0.000000022 0.000000256 15 1 -0.000000064 -0.000000292 0.000000789 16 1 0.000000064 -0.000000696 0.000000233 17 6 -0.000000055 0.000000394 0.000000171 18 1 -0.000000082 0.000000488 0.000000125 19 1 -0.000000154 0.000000343 0.000000678 20 1 -0.000000144 0.000000650 0.000000213 21 6 0.000000103 -0.000000133 -0.000000518 22 1 0.000000070 -0.000000004 -0.000000625 23 1 0.000000050 0.000000124 -0.000000544 24 1 0.000000161 -0.000000508 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000822 RMS 0.000000339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 Search for a local minimum. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 13 DE= 5.91D-12 DEPred=-1.93D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 9.79D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00363 0.00412 0.00584 0.01103 Eigenvalues --- 0.01614 0.01843 0.02442 0.03472 0.04695 Eigenvalues --- 0.04870 0.05472 0.05538 0.05621 0.05684 Eigenvalues --- 0.05696 0.05746 0.05785 0.06896 0.07669 Eigenvalues --- 0.07785 0.07988 0.08158 0.09186 0.11650 Eigenvalues --- 0.15558 0.15756 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16029 Eigenvalues --- 0.16084 0.16160 0.16428 0.16700 0.17030 Eigenvalues --- 0.17400 0.18361 0.21560 0.26387 0.29545 Eigenvalues --- 0.30064 0.30587 0.34019 0.34178 0.34211 Eigenvalues --- 0.34299 0.34553 0.34693 0.34736 0.34773 Eigenvalues --- 0.34832 0.34878 0.34900 0.34960 0.35023 Eigenvalues --- 0.35380 0.38669 0.43469 0.44583 0.46138 Eigenvalues --- 0.55219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.64245173D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.84803 0.65735 -0.20044 -0.28742 -0.01751 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97149 0.00000 0.00000 0.00000 0.00000 1.97150 A8 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A9 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03307 0.00000 0.00000 0.00000 0.00000 3.03307 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12965 D2 0.83746 0.00000 0.00000 0.00000 0.00000 0.83745 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24784 0.00000 0.00000 0.00000 0.00000 -1.24784 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67017 0.00000 0.00000 0.00000 0.00000 -0.67017 D11 1.40904 0.00000 0.00000 0.00000 0.00000 1.40904 D12 -2.75746 0.00000 0.00000 0.00000 0.00000 -2.75747 D13 0.62164 0.00000 0.00000 0.00000 0.00000 0.62164 D14 -1.68685 0.00000 0.00000 0.00000 0.00000 -1.68685 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03186 0.00000 0.00000 0.00000 0.00000 1.03186 D17 -1.08767 0.00000 0.00000 0.00000 0.00000 -1.08767 D18 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D21 -1.07266 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06053 0.00000 0.00000 0.00000 0.00000 1.06052 D25 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11871 0.00000 0.00000 0.00000 0.00000 3.11870 D40 -1.07198 0.00000 0.00000 0.00000 0.00000 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.110384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513310 1.153800 0.178457 2 1 0 -2.095978 2.024725 -0.321843 3 1 0 -3.606561 1.210850 0.146388 4 1 0 -2.192252 1.152510 1.226971 5 8 0 -2.047125 0.013613 -0.497761 6 6 0 -2.534626 -1.187898 0.050834 7 1 0 -2.087628 -2.004762 -0.510336 8 1 0 -2.253899 -1.283624 1.105725 9 1 0 -3.625202 -1.240906 -0.031746 10 1 0 -0.210528 -0.232923 -0.952411 11 8 0 0.709248 -0.498099 -1.084679 12 6 0 1.482257 -0.006489 0.000855 13 6 0 2.902867 -0.491665 -0.249366 14 1 0 3.574228 -0.150949 0.539496 15 1 0 2.927088 -1.580829 -0.283001 16 1 0 3.264980 -0.112216 -1.204697 17 6 0 0.949395 -0.569956 1.318838 18 1 0 -0.069037 -0.219662 1.498971 19 1 0 0.937316 -1.659379 1.282350 20 1 0 1.567220 -0.255290 2.161189 21 6 0 1.433763 1.521369 0.021761 22 1 0 0.410035 1.867667 0.178276 23 1 0 2.052808 1.925871 0.824117 24 1 0 1.788538 1.919732 -0.928519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345270 3.263778 2.629100 2.641595 1.407921 7 H 3.260699 4.033902 3.616435 3.605211 2.018820 8 H 2.620716 3.606669 2.995400 2.439928 2.072859 9 H 2.648605 3.617600 2.458289 3.060417 2.069134 10 H 2.916277 3.008241 3.850309 3.255205 1.908029 11 O 3.835253 3.849136 4.802316 4.060411 2.864247 12 C 4.164417 4.127194 5.234421 4.043347 3.564486 13 C 5.676756 5.596956 6.740017 5.553658 4.981910 14 H 6.236252 6.134060 7.319341 5.951799 5.718618 15 H 6.106478 6.183261 7.118034 5.996565 5.227921 16 H 6.074912 5.838306 7.126992 6.106875 5.360415 17 C 4.032633 4.324176 5.030173 3.584030 3.552424 18 H 3.099133 3.530032 4.048447 2.542613 2.820317 19 H 4.586870 5.034573 5.493218 4.207610 3.856758 20 H 4.750525 4.978246 5.742561 4.121686 4.495088 21 C 3.967247 3.581969 5.051418 3.838824 3.828814 22 H 3.009244 2.560251 4.070070 2.895360 3.151535 23 H 4.675726 4.305279 5.744479 4.333696 4.713125 24 H 4.507543 3.933007 5.546623 4.591454 4.304783 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705533 2.618845 3.084682 3.677452 0.000000 11 O 3.505415 3.228377 3.767646 4.521934 0.966333 12 C 4.187311 4.122922 4.100082 5.254616 1.955890 13 C 5.490099 5.221360 5.390334 6.574527 3.202256 14 H 6.215476 6.049411 5.964112 7.303842 4.069014 15 H 5.485997 5.037735 5.372105 6.565910 3.479884 16 H 6.030661 5.719639 6.096578 7.079856 3.486742 17 C 3.758735 3.824664 3.288743 4.816761 2.572466 18 H 3.018893 3.361340 2.461764 4.004042 2.455497 19 H 3.713934 3.533171 3.218112 4.766397 2.889027 20 H 4.706219 4.853412 4.095415 5.722032 3.585441 21 C 4.805110 5.011678 4.758341 5.764213 2.594271 22 H 4.245438 4.659206 4.229342 5.098085 2.464959 23 H 5.598042 5.862922 5.378465 6.557498 3.597100 24 H 5.413524 5.531834 5.544450 6.332647 2.937815 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165028 1.090466 0.000000 15 H 2.594958 2.155610 1.089953 1.771961 0.000000 16 H 2.587484 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769962 2.738434 18 H 2.712656 2.167096 3.458739 3.768115 3.742320 19 H 2.646396 2.161304 2.751927 3.127378 2.532920 20 H 3.366115 2.176273 2.765972 2.582413 3.095215 21 C 2.413997 1.528771 2.506807 2.765192 3.456376 22 H 2.698412 2.166471 3.458834 3.770598 4.294235 23 H 3.365157 2.176535 2.778388 2.590156 3.779817 24 H 2.652387 2.160525 2.741862 3.103461 3.737234 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741274 1.090101 1.769875 0.000000 20 H 3.772538 1.090999 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733449 3.457268 2.784149 22 H 3.739420 2.744776 2.516085 3.733237 3.126974 23 H 3.120776 2.773341 3.092081 3.782633 2.604040 24 H 2.526849 3.457357 3.730991 4.292150 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513288 1.153856 0.178462 2 1 0 -2.095936 2.024773 -0.321838 3 1 0 -3.606537 1.210930 0.146392 4 1 0 -2.192229 1.152559 1.226976 5 8 0 -2.047127 0.013659 -0.497756 6 6 0 -2.534655 -1.187841 0.050839 7 1 0 -2.087674 -2.004715 -0.510331 8 1 0 -2.253930 -1.283573 1.105729 9 1 0 -3.625232 -1.240825 -0.031742 10 1 0 -0.210535 -0.232917 -0.952406 11 8 0 0.709234 -0.498113 -1.084674 12 6 0 1.482254 -0.006520 0.000859 13 6 0 2.902853 -0.491727 -0.249362 14 1 0 3.574222 -0.151026 0.539500 15 1 0 2.927051 -1.580892 -0.282996 16 1 0 3.264975 -0.112286 -1.204692 17 6 0 0.949380 -0.569975 1.318843 18 1 0 -0.069044 -0.219659 1.498976 19 1 0 0.937277 -1.659398 1.282355 20 1 0 1.567212 -0.255323 2.161194 21 6 0 1.433793 1.521339 0.021765 22 1 0 0.410073 1.867659 0.178280 23 1 0 2.052848 1.925827 0.824122 24 1 0 1.788577 1.919694 -0.928514 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034583 0.9357711 0.8690111 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3488166345 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3334313647 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000049 0.000000013 -0.000000644 2 1 0.000000129 -0.000000068 -0.000000835 3 1 0.000000050 0.000000157 -0.000000611 4 1 0.000000000 0.000000511 -0.000000500 5 8 0.000000006 -0.000000011 -0.000000113 6 6 -0.000000096 -0.000000018 0.000000368 7 1 -0.000000047 -0.000000130 0.000000619 8 1 -0.000000081 0.000000454 0.000000344 9 1 -0.000000032 0.000000106 0.000000271 10 1 0.000000024 -0.000000379 0.000000053 11 8 0.000000037 -0.000000560 0.000000198 12 6 0.000000047 -0.000000091 0.000000270 13 6 0.000000028 -0.000000291 0.000000364 14 1 -0.000000066 -0.000000066 0.000000287 15 1 -0.000000063 -0.000000297 0.000000738 16 1 0.000000088 -0.000000649 0.000000272 17 6 -0.000000038 0.000000390 0.000000182 18 1 -0.000000090 0.000000486 0.000000109 19 1 -0.000000160 0.000000352 0.000000675 20 1 -0.000000155 0.000000633 0.000000215 21 6 0.000000078 -0.000000138 -0.000000515 22 1 0.000000098 -0.000000020 -0.000000626 23 1 0.000000040 0.000000128 -0.000000558 24 1 0.000000155 -0.000000510 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000835 RMS 0.000000338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000036 Search for a local minimum. Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 14 DE= -7.25D-11 DEPred=-1.11D-12 R= 6.53D+01 Trust test= 6.53D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00274 0.00404 0.00416 0.00502 0.00972 Eigenvalues --- 0.01619 0.01855 0.02485 0.02852 0.04631 Eigenvalues --- 0.04983 0.05362 0.05542 0.05614 0.05676 Eigenvalues --- 0.05684 0.05715 0.05776 0.06782 0.07590 Eigenvalues --- 0.07782 0.07858 0.08123 0.08498 0.10671 Eigenvalues --- 0.15183 0.15751 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16010 0.16033 Eigenvalues --- 0.16108 0.16163 0.16415 0.16763 0.16928 Eigenvalues --- 0.17203 0.18004 0.20481 0.26436 0.29536 Eigenvalues --- 0.30385 0.30711 0.33919 0.34176 0.34186 Eigenvalues --- 0.34302 0.34551 0.34698 0.34738 0.34772 Eigenvalues --- 0.34838 0.34891 0.34905 0.34992 0.35063 Eigenvalues --- 0.35518 0.39155 0.43464 0.44524 0.46547 Eigenvalues --- 0.55442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.42529 0.63558 0.17803 -0.17720 -0.06170 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60566 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97150 0.00000 0.00000 0.00000 0.00000 1.97150 A8 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A9 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03307 0.00000 0.00000 0.00000 0.00000 3.03307 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D2 0.83745 0.00000 0.00000 0.00000 0.00000 0.83745 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04680 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24784 0.00000 0.00000 0.00000 0.00000 -1.24784 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67017 0.00000 0.00000 0.00000 0.00000 -0.67017 D11 1.40904 0.00000 0.00000 0.00000 0.00000 1.40904 D12 -2.75747 0.00000 0.00000 0.00000 0.00000 -2.75746 D13 0.62164 0.00000 0.00000 0.00000 0.00000 0.62164 D14 -1.68685 0.00000 0.00000 0.00000 0.00000 -1.68685 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03186 0.00000 0.00000 0.00000 0.00000 1.03186 D17 -1.08767 0.00000 0.00000 0.00000 0.00000 -1.08767 D18 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D21 -1.07266 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06052 0.00000 0.00000 0.00000 0.00000 1.06052 D25 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11870 0.00000 0.00000 0.00000 0.00000 3.11870 D40 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.451516D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513313 1.153801 0.178458 2 1 0 -2.095981 2.024727 -0.321841 3 1 0 -3.606563 1.210849 0.146388 4 1 0 -2.192254 1.152510 1.226972 5 8 0 -2.047125 0.013615 -0.497761 6 6 0 -2.534623 -1.187897 0.050834 7 1 0 -2.087624 -2.004760 -0.510337 8 1 0 -2.253895 -1.283622 1.105724 9 1 0 -3.625200 -1.240907 -0.031746 10 1 0 -0.210527 -0.232923 -0.952412 11 8 0 0.709248 -0.498100 -1.084679 12 6 0 1.482257 -0.006490 0.000855 13 6 0 2.902867 -0.491665 -0.249366 14 1 0 3.574227 -0.150950 0.539496 15 1 0 2.927088 -1.580830 -0.283000 16 1 0 3.264980 -0.112217 -1.204696 17 6 0 0.949394 -0.569956 1.318838 18 1 0 -0.069037 -0.219661 1.498971 19 1 0 0.937315 -1.659379 1.282350 20 1 0 1.567220 -0.255291 2.161189 21 6 0 1.433762 1.521369 0.021760 22 1 0 0.410034 1.867666 0.178274 23 1 0 2.052808 1.925870 0.824117 24 1 0 1.788538 1.919731 -0.928519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345270 3.263778 2.629101 2.641595 1.407921 7 H 3.260698 4.033902 3.616436 3.605211 2.018820 8 H 2.620716 3.606669 2.995401 2.439927 2.072859 9 H 2.648604 3.617601 2.458290 3.060416 2.069134 10 H 2.916280 3.008245 3.850312 3.255208 1.908031 11 O 3.835256 3.849141 4.802318 4.060414 2.864249 12 C 4.164420 4.127198 5.234423 4.043350 3.564486 13 C 5.676759 5.596960 6.740019 5.553660 4.981910 14 H 6.236254 6.134063 7.319343 5.951802 5.718618 15 H 6.106480 6.183265 7.118036 5.996568 5.227922 16 H 6.074914 5.838310 7.126994 6.106878 5.360416 17 C 4.032635 4.324178 5.030174 3.584032 3.552424 18 H 3.099135 3.530034 4.048448 2.542615 2.820318 19 H 4.586871 5.034576 5.493218 4.207611 3.856759 20 H 4.750527 4.978249 5.742562 4.121688 4.495088 21 C 3.967249 3.581972 5.051420 3.838827 3.828812 22 H 3.009246 2.560253 4.070071 2.895362 3.151533 23 H 4.675727 4.305280 5.744480 4.333697 4.713123 24 H 4.507546 3.933011 5.546626 4.591457 4.304782 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705532 2.618841 3.084680 3.677451 0.000000 11 O 3.505412 3.228372 3.767643 4.521932 0.966333 12 C 4.187308 4.122917 4.100078 5.254613 1.955890 13 C 5.490096 5.221356 5.390330 6.574524 3.202256 14 H 6.215473 6.049406 5.964107 7.303839 4.069014 15 H 5.485994 5.037731 5.372101 6.565908 3.479884 16 H 6.030659 5.719635 6.096575 7.079854 3.486742 17 C 3.758732 3.824660 3.288739 4.816758 2.572466 18 H 3.018890 3.361337 2.461760 4.004039 2.455498 19 H 3.713931 3.533167 3.218107 4.766393 2.889027 20 H 4.706216 4.853408 4.095411 5.722029 3.585442 21 C 4.805107 5.011673 4.758337 5.764211 2.594270 22 H 4.245434 4.659202 4.229338 5.098083 2.464958 23 H 5.598039 5.862917 5.378460 6.557495 3.597099 24 H 5.413521 5.531829 5.544447 6.332645 2.937814 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165027 1.090466 0.000000 15 H 2.594958 2.155610 1.089953 1.771961 0.000000 16 H 2.587485 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769961 2.738434 18 H 2.712656 2.167096 3.458739 3.768114 3.742320 19 H 2.646395 2.161304 2.751927 3.127378 2.532920 20 H 3.366115 2.176273 2.765972 2.582412 3.095215 21 C 2.413997 1.528771 2.506807 2.765193 3.456376 22 H 2.698412 2.166471 3.458834 3.770598 4.294235 23 H 3.365157 2.176535 2.778389 2.590156 3.779817 24 H 2.652387 2.160525 2.741862 3.103461 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741274 1.090101 1.769875 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733449 3.457268 2.784149 22 H 3.739420 2.744776 2.516085 3.733236 3.126975 23 H 3.120776 2.773341 3.092080 3.782633 2.604040 24 H 2.526849 3.457357 3.730991 4.292150 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513291 1.153855 0.178463 2 1 0 -2.095941 2.024773 -0.321836 3 1 0 -3.606540 1.210927 0.146393 4 1 0 -2.192233 1.152558 1.226977 5 8 0 -2.047128 0.013659 -0.497757 6 6 0 -2.534651 -1.187842 0.050839 7 1 0 -2.087669 -2.004714 -0.510332 8 1 0 -2.253925 -1.283574 1.105729 9 1 0 -3.625228 -1.240829 -0.031741 10 1 0 -0.210535 -0.232917 -0.952407 11 8 0 0.709235 -0.498113 -1.084674 12 6 0 1.482254 -0.006520 0.000859 13 6 0 2.902854 -0.491725 -0.249361 14 1 0 3.574221 -0.151024 0.539501 15 1 0 2.927052 -1.580890 -0.282995 16 1 0 3.264975 -0.112284 -1.204692 17 6 0 0.949380 -0.569975 1.318842 18 1 0 -0.069044 -0.219658 1.498975 19 1 0 0.937277 -1.659397 1.282354 20 1 0 1.567212 -0.255323 2.161194 21 6 0 1.433792 1.521340 0.021765 22 1 0 0.410071 1.867659 0.178279 23 1 0 2.052846 1.925828 0.824121 24 1 0 1.788576 1.919694 -0.928514 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034584 0.9357711 0.8690112 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3488247650 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3334394931 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 2 cycles NFock= 2 Conv=0.33D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000171 -0.000000020 -0.000000659 2 1 0.000000156 -0.000000134 -0.000000857 3 1 0.000000018 0.000000220 -0.000000616 4 1 -0.000000021 0.000000523 -0.000000490 5 8 0.000000032 -0.000000147 -0.000000107 6 6 -0.000000120 0.000000152 0.000000340 7 1 -0.000000098 -0.000000162 0.000000655 8 1 -0.000000117 0.000000430 0.000000357 9 1 -0.000000045 0.000000129 0.000000267 10 1 0.000000005 -0.000000433 0.000000091 11 8 0.000000049 -0.000000456 0.000000186 12 6 0.000000035 -0.000000103 0.000000222 13 6 0.000000025 -0.000000289 0.000000338 14 1 -0.000000037 -0.000000055 0.000000270 15 1 -0.000000060 -0.000000299 0.000000748 16 1 0.000000072 -0.000000664 0.000000263 17 6 -0.000000067 0.000000373 0.000000240 18 1 -0.000000073 0.000000467 0.000000099 19 1 -0.000000149 0.000000380 0.000000668 20 1 -0.000000151 0.000000629 0.000000195 21 6 0.000000063 -0.000000128 -0.000000462 22 1 0.000000125 -0.000000026 -0.000000616 23 1 0.000000045 0.000000115 -0.000000579 24 1 0.000000143 -0.000000500 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000072 Search for a local minimum. Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 15 Trust test= 0.00D+00 RLast= 7.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00001 0.00386 0.00424 0.00589 0.01149 Eigenvalues --- 0.01643 0.02053 0.02493 0.03558 0.04483 Eigenvalues --- 0.04840 0.05488 0.05526 0.05635 0.05675 Eigenvalues --- 0.05702 0.05768 0.05813 0.06832 0.07489 Eigenvalues --- 0.07820 0.07934 0.08117 0.10114 0.13559 Eigenvalues --- 0.14938 0.15841 0.15947 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16012 0.16034 Eigenvalues --- 0.16081 0.16235 0.16370 0.16734 0.17288 Eigenvalues --- 0.18063 0.20132 0.26912 0.29378 0.29536 Eigenvalues --- 0.30544 0.32700 0.33924 0.34190 0.34292 Eigenvalues --- 0.34556 0.34620 0.34700 0.34757 0.34781 Eigenvalues --- 0.34848 0.34871 0.34936 0.35025 0.35097 Eigenvalues --- 0.38727 0.41666 0.43570 0.48912 0.54755 Eigenvalues --- 1.31375 Eigenvalue 1 is 1.29D-05 Eigenvector: D12 D11 D10 A8 D13 1 -0.24568 -0.24501 -0.24435 -0.24378 0.23206 A41 D1 D5 D17 D3 1 0.23138 -0.21901 -0.20865 -0.20649 -0.20477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14222045D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18477 0.63208 0.56524 -0.19574 -0.18636 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60566 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97150 0.00000 0.00000 0.00000 0.00000 1.97150 A8 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A9 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92726 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89047 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03307 0.00000 0.00000 0.00000 0.00000 3.03307 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D2 0.83745 0.00000 0.00000 0.00000 0.00000 0.83745 D3 -1.04680 0.00000 0.00000 0.00000 0.00000 -1.04681 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24784 0.00000 0.00000 0.00000 0.00000 -1.24784 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09499 0.00000 0.00000 0.00000 0.00000 1.09498 D10 -0.67017 0.00000 0.00000 0.00000 0.00000 -0.67018 D11 1.40904 0.00000 0.00000 0.00000 0.00000 1.40903 D12 -2.75746 0.00000 0.00000 0.00000 0.00000 -2.75747 D13 0.62164 0.00000 0.00000 0.00000 0.00000 0.62164 D14 -1.68685 0.00000 0.00000 0.00000 0.00000 -1.68685 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03186 0.00000 0.00000 0.00000 0.00000 1.03186 D17 -1.08767 0.00000 0.00000 0.00000 0.00000 -1.08767 D18 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D21 -1.07266 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06052 0.00000 0.00000 0.00000 0.00000 1.06053 D25 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07925 0.00000 0.00000 0.00000 0.00000 3.07924 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11870 0.00000 0.00000 0.00000 0.00000 3.11870 D40 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.617327D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513310 1.153800 0.178457 2 1 0 -2.095977 2.024725 -0.321843 3 1 0 -3.606561 1.210851 0.146387 4 1 0 -2.192252 1.152510 1.226971 5 8 0 -2.047126 0.013612 -0.497762 6 6 0 -2.534625 -1.187898 0.050836 7 1 0 -2.087628 -2.004762 -0.510335 8 1 0 -2.253896 -1.283623 1.105725 9 1 0 -3.625202 -1.240906 -0.031743 10 1 0 -0.210527 -0.232923 -0.952412 11 8 0 0.709248 -0.498098 -1.084680 12 6 0 1.482257 -0.006489 0.000854 13 6 0 2.902867 -0.491664 -0.249366 14 1 0 3.574227 -0.150949 0.539497 15 1 0 2.927088 -1.580829 -0.283001 16 1 0 3.264980 -0.112215 -1.204696 17 6 0 0.949394 -0.569956 1.318837 18 1 0 -0.069037 -0.219661 1.498970 19 1 0 0.937314 -1.659379 1.282348 20 1 0 1.567219 -0.255292 2.161189 21 6 0 1.433763 1.521369 0.021761 22 1 0 0.410034 1.867667 0.178275 23 1 0 2.052807 1.925871 0.824118 24 1 0 1.788539 1.919732 -0.928518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345270 3.263778 2.629101 2.641594 1.407921 7 H 3.260698 4.033902 3.616436 3.605211 2.018820 8 H 2.620716 3.606669 2.995402 2.439927 2.072859 9 H 2.648604 3.617601 2.458290 3.060416 2.069134 10 H 2.916277 3.008240 3.850310 3.255206 1.908030 11 O 3.835253 3.849136 4.802316 4.060411 2.864248 12 C 4.164417 4.127193 5.234421 4.043347 3.564486 13 C 5.676756 5.596955 6.740017 5.553658 4.981910 14 H 6.236251 6.134059 7.319341 5.951799 5.718618 15 H 6.106478 6.183260 7.118034 5.996565 5.227922 16 H 6.074912 5.838305 7.126992 6.106875 5.360416 17 C 4.032632 4.324175 5.030173 3.584029 3.552423 18 H 3.099133 3.530031 4.048447 2.542613 2.820317 19 H 4.586869 5.034572 5.493217 4.207609 3.856757 20 H 4.750525 4.978246 5.742560 4.121686 4.495088 21 C 3.967247 3.581968 5.051417 3.838824 3.828814 22 H 3.009244 2.560250 4.070069 2.895360 3.151536 23 H 4.675725 4.305277 5.744478 4.333695 4.713125 24 H 4.507544 3.933006 5.546624 4.591455 4.304784 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705534 2.618846 3.084681 3.677453 0.000000 11 O 3.505415 3.228378 3.767645 4.521935 0.966333 12 C 4.187310 4.122922 4.100079 5.254615 1.955890 13 C 5.490098 5.221361 5.390332 6.574526 3.202256 14 H 6.215475 6.049411 5.964108 7.303841 4.069014 15 H 5.485996 5.037735 5.372103 6.565910 3.479884 16 H 6.030662 5.719641 6.096576 7.079857 3.486742 17 C 3.758733 3.824662 3.288739 4.816759 2.572465 18 H 3.018891 3.361339 2.461761 4.004039 2.455498 19 H 3.713931 3.533169 3.218107 4.766394 2.889026 20 H 4.706216 4.853411 4.095411 5.722029 3.585441 21 C 4.805110 5.011678 4.758339 5.764213 2.594271 22 H 4.245437 4.659207 4.229340 5.098084 2.464959 23 H 5.598041 5.862921 5.378462 6.557497 3.597100 24 H 5.413524 5.531835 5.544449 6.332647 2.937815 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165027 1.090466 0.000000 15 H 2.594958 2.155610 1.089953 1.771961 0.000000 16 H 2.587485 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769961 2.738434 18 H 2.712656 2.167096 3.458739 3.768114 3.742320 19 H 2.646395 2.161304 2.751927 3.127378 2.532920 20 H 3.366115 2.176273 2.765972 2.582412 3.095214 21 C 2.413997 1.528771 2.506807 2.765192 3.456376 22 H 2.698412 2.166471 3.458834 3.770598 4.294235 23 H 3.365157 2.176535 2.778389 2.590156 3.779817 24 H 2.652387 2.160525 2.741862 3.103461 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741274 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733449 3.457268 2.784149 22 H 3.739419 2.744776 2.516085 3.733236 3.126976 23 H 3.120776 2.773341 3.092080 3.782633 2.604040 24 H 2.526849 3.457357 3.730991 4.292150 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513288 1.153857 0.178462 2 1 0 -2.095935 2.024772 -0.321838 3 1 0 -3.606537 1.210931 0.146392 4 1 0 -2.192229 1.152559 1.226976 5 8 0 -2.047128 0.013659 -0.497757 6 6 0 -2.534654 -1.187841 0.050840 7 1 0 -2.087675 -2.004715 -0.510331 8 1 0 -2.253927 -1.283572 1.105730 9 1 0 -3.625231 -1.240825 -0.031738 10 1 0 -0.210535 -0.232917 -0.952407 11 8 0 0.709235 -0.498112 -1.084675 12 6 0 1.482254 -0.006520 0.000859 13 6 0 2.902853 -0.491726 -0.249361 14 1 0 3.574221 -0.151026 0.539502 15 1 0 2.927051 -1.580891 -0.282996 16 1 0 3.264975 -0.112285 -1.204691 17 6 0 0.949379 -0.569975 1.318842 18 1 0 -0.069044 -0.219658 1.498975 19 1 0 0.937275 -1.659398 1.282353 20 1 0 1.567211 -0.255325 2.161193 21 6 0 1.433793 1.521339 0.021765 22 1 0 0.410073 1.867659 0.178280 23 1 0 2.052847 1.925827 0.824123 24 1 0 1.788578 1.919694 -0.928513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034583 0.9357712 0.8690112 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3488247411 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3334394670 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000164 -0.000000389 -0.000000656 2 1 0.000000055 -0.000000105 -0.000000833 3 1 -0.000000036 0.000000198 -0.000000583 4 1 -0.000000043 0.000000559 -0.000000458 5 8 -0.000000043 -0.000000049 -0.000000145 6 6 0.000000183 0.000000498 0.000000192 7 1 -0.000000070 -0.000000075 0.000000686 8 1 -0.000000152 0.000000368 0.000000428 9 1 -0.000000108 0.000000022 0.000000258 10 1 -0.000000006 -0.000000451 -0.000000021 11 8 0.000000083 -0.000000478 0.000000372 12 6 0.000000117 -0.000000134 0.000000168 13 6 0.000000004 -0.000000270 0.000000361 14 1 -0.000000037 -0.000000046 0.000000247 15 1 -0.000000049 -0.000000315 0.000000768 16 1 0.000000071 -0.000000679 0.000000253 17 6 -0.000000095 0.000000411 0.000000297 18 1 -0.000000069 0.000000458 0.000000051 19 1 -0.000000136 0.000000409 0.000000690 20 1 -0.000000164 0.000000628 0.000000150 21 6 0.000000027 -0.000000120 -0.000000441 22 1 0.000000150 -0.000000048 -0.000000629 23 1 0.000000024 0.000000122 -0.000000610 24 1 0.000000131 -0.000000513 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000833 RMS 0.000000349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000083 Search for a local minimum. Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 15 16 Trust test= 0.00D+00 RLast= 8.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00003 0.00389 0.00413 0.00538 0.01515 Eigenvalues --- 0.01623 0.02026 0.02465 0.03263 0.04518 Eigenvalues --- 0.04975 0.05436 0.05522 0.05636 0.05676 Eigenvalues --- 0.05693 0.05777 0.06348 0.07004 0.07564 Eigenvalues --- 0.07812 0.07872 0.08025 0.09257 0.13179 Eigenvalues --- 0.15030 0.15922 0.15971 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16007 0.16023 0.16054 Eigenvalues --- 0.16181 0.16419 0.16495 0.17101 0.17272 Eigenvalues --- 0.18342 0.20022 0.24004 0.29325 0.29594 Eigenvalues --- 0.30630 0.32931 0.33878 0.34193 0.34304 Eigenvalues --- 0.34573 0.34663 0.34706 0.34777 0.34808 Eigenvalues --- 0.34858 0.34879 0.35029 0.35091 0.35130 Eigenvalues --- 0.37501 0.40179 0.43651 0.47731 0.55434 Eigenvalues --- 0.58924 Eigenvalue 1 is 2.68D-05 Eigenvector: D1 D5 D3 R6 A9 1 -0.36805 -0.34257 -0.33684 0.33071 -0.18782 D11 D12 D10 D2 D22 1 -0.17907 -0.17266 -0.16355 -0.15275 -0.13348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.08868987D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22930 0.29016 0.40608 0.25168 -0.17722 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60566 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97150 0.00000 0.00000 0.00000 0.00000 1.97150 A8 2.13986 0.00000 0.00000 0.00000 0.00000 2.13986 A9 1.89217 0.00000 0.00000 0.00000 0.00000 1.89217 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A33 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A34 1.89690 0.00000 0.00000 0.00000 0.00000 1.89690 A35 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A36 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A37 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A38 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A39 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A40 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A41 3.03307 0.00000 0.00000 0.00000 0.00000 3.03307 A42 2.99436 0.00000 0.00000 0.00000 0.00000 2.99436 D1 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D2 0.83745 0.00000 0.00000 0.00000 0.00000 0.83745 D3 -1.04681 0.00000 0.00000 0.00000 0.00000 -1.04681 D4 2.92030 0.00000 0.00000 0.00000 0.00000 2.92030 D5 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D6 -1.24784 0.00000 0.00000 0.00000 0.00000 -1.24784 D7 -3.10091 0.00000 0.00000 0.00000 0.00000 -3.10091 D8 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D9 1.09498 0.00000 0.00000 0.00000 0.00000 1.09499 D10 -0.67018 0.00000 0.00000 0.00000 0.00000 -0.67018 D11 1.40903 0.00000 0.00000 0.00000 0.00000 1.40903 D12 -2.75747 0.00000 0.00000 0.00000 0.00000 -2.75747 D13 0.62164 0.00000 0.00000 0.00000 0.00000 0.62164 D14 -1.68685 0.00000 0.00000 0.00000 0.00000 -1.68685 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 1.03186 0.00000 0.00000 0.00000 0.00000 1.03186 D17 -1.08767 0.00000 0.00000 0.00000 0.00000 -1.08767 D18 3.13426 0.00000 0.00000 0.00000 0.00000 3.13426 D19 -1.04809 0.00000 0.00000 0.00000 0.00000 -1.04809 D20 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D21 -1.07266 0.00000 0.00000 0.00000 0.00000 -1.07266 D22 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D23 3.11058 0.00000 0.00000 0.00000 0.00000 3.11058 D24 1.06053 0.00000 0.00000 0.00000 0.00000 1.06053 D25 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D26 -1.03942 0.00000 0.00000 0.00000 0.00000 -1.03942 D27 -1.11255 0.00000 0.00000 0.00000 0.00000 -1.11255 D28 0.97591 0.00000 0.00000 0.00000 0.00000 0.97591 D29 3.07924 0.00000 0.00000 0.00000 0.00000 3.07925 D30 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D31 -1.05542 0.00000 0.00000 0.00000 0.00000 -1.05542 D32 1.04792 0.00000 0.00000 0.00000 0.00000 1.04792 D33 1.00296 0.00000 0.00000 0.00000 0.00000 1.00296 D34 3.09142 0.00000 0.00000 0.00000 0.00000 3.09142 D35 -1.08844 0.00000 0.00000 0.00000 0.00000 -1.08844 D36 1.08831 0.00000 0.00000 0.00000 0.00000 1.08831 D37 -3.10238 0.00000 0.00000 0.00000 0.00000 -3.10238 D38 -0.99782 0.00000 0.00000 0.00000 0.00000 -0.99782 D39 3.11870 0.00000 0.00000 0.00000 0.00000 3.11870 D40 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07199 D41 1.03257 0.00000 0.00000 0.00000 0.00000 1.03257 D42 -1.02874 0.00000 0.00000 0.00000 0.00000 -1.02874 D43 1.06376 0.00000 0.00000 0.00000 0.00000 1.06376 D44 -3.11487 0.00000 0.00000 0.00000 0.00000 -3.11487 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.758226D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4052 -DE/DX = 0.0 ! ! R5 R(5,6) 1.4079 -DE/DX = 0.0 ! ! R6 R(5,10) 1.908 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(6,9) 1.095 -DE/DX = 0.0 ! ! R10 R(10,11) 0.9663 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4204 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5219 -DE/DX = 0.0 ! ! R13 R(12,17) 1.5292 -DE/DX = 0.0 ! ! R14 R(12,21) 1.5288 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(13,15) 1.09 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(17,18) 1.092 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0901 -DE/DX = 0.0 ! ! R20 R(17,20) 1.091 -DE/DX = 0.0 ! ! R21 R(21,22) 1.092 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0912 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1375 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1733 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6824 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0594 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2259 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.9584 -DE/DX = 0.0 ! ! A8 A(1,5,10) 122.6047 -DE/DX = 0.0 ! ! A9 A(6,5,10) 108.4135 -DE/DX = 0.0 ! ! A10 A(5,6,7) 107.3203 -DE/DX = 0.0 ! ! A11 A(5,6,8) 111.1585 -DE/DX = 0.0 ! ! A12 A(5,6,9) 110.9031 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.022 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.5235 -DE/DX = 0.0 ! ! A15 A(8,6,9) 108.8765 -DE/DX = 0.0 ! ! A16 A(10,11,12) 108.5668 -DE/DX = 0.0 ! ! A17 A(11,12,13) 105.7837 -DE/DX = 0.0 ! ! A18 A(11,12,17) 109.9687 -DE/DX = 0.0 ! ! A19 A(11,12,21) 109.8209 -DE/DX = 0.0 ! ! A20 A(13,12,17) 110.4569 -DE/DX = 0.0 ! ! A21 A(13,12,21) 110.5159 -DE/DX = 0.0 ! ! A22 A(17,12,21) 110.2067 -DE/DX = 0.0 ! ! A23 A(12,13,14) 110.8636 -DE/DX = 0.0 ! ! A24 A(12,13,15) 110.1443 -DE/DX = 0.0 ! ! A25 A(12,13,16) 110.0766 -DE/DX = 0.0 ! ! A26 A(14,13,15) 108.7153 -DE/DX = 0.0 ! ! A27 A(14,13,16) 108.7103 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.2692 -DE/DX = 0.0 ! ! A29 A(12,17,18) 110.4242 -DE/DX = 0.0 ! ! A30 A(12,17,19) 110.075 -DE/DX = 0.0 ! ! A31 A(12,17,20) 111.2132 -DE/DX = 0.0 ! ! A32 A(18,17,19) 108.4082 -DE/DX = 0.0 ! ! A33 A(18,17,20) 107.9552 -DE/DX = 0.0 ! ! A34 A(19,17,20) 108.6846 -DE/DX = 0.0 ! ! A35 A(12,21,22) 110.4038 -DE/DX = 0.0 ! ! A36 A(12,21,23) 111.2568 -DE/DX = 0.0 ! ! A37 A(12,21,24) 110.0646 -DE/DX = 0.0 ! ! A38 A(22,21,23) 107.9936 -DE/DX = 0.0 ! ! A39 A(22,21,24) 108.3162 -DE/DX = 0.0 ! ! A40 A(23,21,24) 108.7235 -DE/DX = 0.0 ! ! A41 L(5,10,11,17,-1) 173.7822 -DE/DX = 0.0 ! ! A42 L(5,10,11,17,-2) 171.5645 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.3157 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 47.9825 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -59.9775 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 167.3206 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 61.206 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -71.4959 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) -177.669 -DE/DX = 0.0 ! ! D8 D(1,5,6,8) -58.5391 -DE/DX = 0.0 ! ! D9 D(1,5,6,9) 62.738 -DE/DX = 0.0 ! ! D10 D(10,5,6,7) -38.3982 -DE/DX = 0.0 ! ! D11 D(10,5,6,8) 80.7317 -DE/DX = 0.0 ! ! D12 D(10,5,6,9) -157.9912 -DE/DX = 0.0 ! ! D13 D(1,5,11,12) 35.6174 -DE/DX = 0.0 ! ! D14 D(6,5,11,12) -96.6494 -DE/DX = 0.0 ! ! D15 D(10,11,12,13) 178.4051 -DE/DX = 0.0 ! ! D16 D(10,11,12,17) 59.1213 -DE/DX = 0.0 ! ! D17 D(10,11,12,21) -62.319 -DE/DX = 0.0 ! ! D18 D(11,12,13,14) 179.5799 -DE/DX = 0.0 ! ! D19 D(11,12,13,15) -60.0513 -DE/DX = 0.0 ! ! D20 D(11,12,13,16) 59.2617 -DE/DX = 0.0 ! ! D21 D(17,12,13,14) -61.4589 -DE/DX = 0.0 ! ! D22 D(17,12,13,15) 58.9099 -DE/DX = 0.0 ! ! D23 D(17,12,13,16) 178.2229 -DE/DX = 0.0 ! ! D24 D(21,12,13,14) 60.7636 -DE/DX = 0.0 ! ! D25 D(21,12,13,15) -178.8676 -DE/DX = 0.0 ! ! D26 D(21,12,13,16) -59.5546 -DE/DX = 0.0 ! ! D27 D(11,12,17,18) -63.7443 -DE/DX = 0.0 ! ! D28 D(11,12,17,19) 55.9157 -DE/DX = 0.0 ! ! D29 D(11,12,17,20) 176.4277 -DE/DX = 0.0 ! ! D30 D(13,12,17,18) 179.8691 -DE/DX = 0.0 ! ! D31 D(13,12,17,19) -60.4709 -DE/DX = 0.0 ! ! D32 D(13,12,17,20) 60.0411 -DE/DX = 0.0 ! ! D33 D(21,12,17,18) 57.4652 -DE/DX = 0.0 ! ! D34 D(21,12,17,19) 177.1251 -DE/DX = 0.0 ! ! D35 D(21,12,17,20) -62.3628 -DE/DX = 0.0 ! ! D36 D(11,12,21,22) 62.3553 -DE/DX = 0.0 ! ! D37 D(11,12,21,23) -177.7535 -DE/DX = 0.0 ! ! D38 D(11,12,21,24) -57.1712 -DE/DX = 0.0 ! ! D39 D(13,12,21,22) 178.6886 -DE/DX = 0.0 ! ! D40 D(13,12,21,23) -61.4203 -DE/DX = 0.0 ! ! D41 D(13,12,21,24) 59.1621 -DE/DX = 0.0 ! ! D42 D(17,12,21,22) -58.9422 -DE/DX = 0.0 ! ! D43 D(17,12,21,23) 60.9489 -DE/DX = 0.0 ! ! D44 D(17,12,21,24) -178.4687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513310 1.153800 0.178457 2 1 0 -2.095977 2.024725 -0.321843 3 1 0 -3.606561 1.210851 0.146387 4 1 0 -2.192252 1.152510 1.226971 5 8 0 -2.047126 0.013612 -0.497762 6 6 0 -2.534625 -1.187898 0.050836 7 1 0 -2.087628 -2.004762 -0.510335 8 1 0 -2.253896 -1.283623 1.105725 9 1 0 -3.625202 -1.240906 -0.031743 10 1 0 -0.210527 -0.232923 -0.952412 11 8 0 0.709248 -0.498098 -1.084680 12 6 0 1.482257 -0.006489 0.000854 13 6 0 2.902867 -0.491664 -0.249366 14 1 0 3.574227 -0.150949 0.539497 15 1 0 2.927088 -1.580829 -0.283001 16 1 0 3.264980 -0.112215 -1.204696 17 6 0 0.949394 -0.569956 1.318837 18 1 0 -0.069037 -0.219661 1.498970 19 1 0 0.937314 -1.659379 1.282348 20 1 0 1.567219 -0.255292 2.161189 21 6 0 1.433763 1.521369 0.021761 22 1 0 0.410034 1.867667 0.178275 23 1 0 2.052807 1.925871 0.824118 24 1 0 1.788539 1.919732 -0.928518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345270 3.263778 2.629101 2.641594 1.407921 7 H 3.260698 4.033902 3.616436 3.605211 2.018820 8 H 2.620716 3.606669 2.995402 2.439927 2.072859 9 H 2.648604 3.617601 2.458290 3.060416 2.069134 10 H 2.916277 3.008240 3.850310 3.255206 1.908030 11 O 3.835253 3.849136 4.802316 4.060411 2.864248 12 C 4.164417 4.127193 5.234421 4.043347 3.564486 13 C 5.676756 5.596955 6.740017 5.553658 4.981910 14 H 6.236251 6.134059 7.319341 5.951799 5.718618 15 H 6.106478 6.183260 7.118034 5.996565 5.227922 16 H 6.074912 5.838305 7.126992 6.106875 5.360416 17 C 4.032632 4.324175 5.030173 3.584029 3.552423 18 H 3.099133 3.530031 4.048447 2.542613 2.820317 19 H 4.586869 5.034572 5.493217 4.207609 3.856757 20 H 4.750525 4.978246 5.742560 4.121686 4.495088 21 C 3.967247 3.581968 5.051417 3.838824 3.828814 22 H 3.009244 2.560250 4.070069 2.895360 3.151536 23 H 4.675725 4.305277 5.744478 4.333695 4.713125 24 H 4.507544 3.933006 5.546624 4.591455 4.304784 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705534 2.618846 3.084681 3.677453 0.000000 11 O 3.505415 3.228378 3.767645 4.521935 0.966333 12 C 4.187310 4.122922 4.100079 5.254615 1.955890 13 C 5.490098 5.221361 5.390332 6.574526 3.202256 14 H 6.215475 6.049411 5.964108 7.303841 4.069014 15 H 5.485996 5.037735 5.372103 6.565910 3.479884 16 H 6.030662 5.719641 6.096576 7.079857 3.486742 17 C 3.758733 3.824662 3.288739 4.816759 2.572465 18 H 3.018891 3.361339 2.461761 4.004039 2.455498 19 H 3.713931 3.533169 3.218107 4.766394 2.889026 20 H 4.706216 4.853411 4.095411 5.722029 3.585441 21 C 4.805110 5.011678 4.758339 5.764213 2.594271 22 H 4.245437 4.659207 4.229340 5.098084 2.464959 23 H 5.598041 5.862921 5.378462 6.557497 3.597100 24 H 5.413524 5.531835 5.544449 6.332647 2.937815 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165027 1.090466 0.000000 15 H 2.594958 2.155610 1.089953 1.771961 0.000000 16 H 2.587485 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769961 2.738434 18 H 2.712656 2.167096 3.458739 3.768114 3.742320 19 H 2.646395 2.161304 2.751927 3.127378 2.532920 20 H 3.366115 2.176273 2.765972 2.582412 3.095214 21 C 2.413997 1.528771 2.506807 2.765192 3.456376 22 H 2.698412 2.166471 3.458834 3.770598 4.294235 23 H 3.365157 2.176535 2.778389 2.590156 3.779817 24 H 2.652387 2.160525 2.741862 3.103461 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741274 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733449 3.457268 2.784149 22 H 3.739419 2.744776 2.516085 3.733236 3.126976 23 H 3.120776 2.773341 3.092080 3.782633 2.604040 24 H 2.526849 3.457357 3.730991 4.292150 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513288 1.153857 0.178462 2 1 0 -2.095935 2.024772 -0.321838 3 1 0 -3.606537 1.210931 0.146392 4 1 0 -2.192229 1.152559 1.226976 5 8 0 -2.047128 0.013659 -0.497757 6 6 0 -2.534654 -1.187841 0.050840 7 1 0 -2.087675 -2.004715 -0.510331 8 1 0 -2.253927 -1.283572 1.105730 9 1 0 -3.625231 -1.240825 -0.031738 10 1 0 -0.210535 -0.232917 -0.952407 11 8 0 0.709235 -0.498112 -1.084675 12 6 0 1.482254 -0.006520 0.000859 13 6 0 2.902853 -0.491726 -0.249361 14 1 0 3.574221 -0.151026 0.539502 15 1 0 2.927051 -1.580891 -0.282996 16 1 0 3.264975 -0.112285 -1.204691 17 6 0 0.949379 -0.569975 1.318842 18 1 0 -0.069044 -0.219658 1.498975 19 1 0 0.937275 -1.659398 1.282353 20 1 0 1.567211 -0.255325 2.161193 21 6 0 1.433793 1.521339 0.021765 22 1 0 0.410073 1.867659 0.178280 23 1 0 2.052847 1.925827 0.824123 24 1 0 1.788578 1.919694 -0.928513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034583 0.9357712 0.8690112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27961 -19.22126 -10.33934 -10.33610 -10.33128 Alpha occ. eigenvalues -- -10.26577 -10.26395 -10.25883 -1.16163 -1.10299 Alpha occ. eigenvalues -- -0.87933 -0.83782 -0.78218 -0.78041 -0.74987 Alpha occ. eigenvalues -- -0.65207 -0.58577 -0.58266 -0.58099 -0.56457 Alpha occ. eigenvalues -- -0.53062 -0.52925 -0.49760 -0.48926 -0.47813 Alpha occ. eigenvalues -- -0.47323 -0.45631 -0.44190 -0.42819 -0.42719 Alpha occ. eigenvalues -- -0.42119 -0.38588 -0.36332 -0.33859 Alpha virt. eigenvalues -- 0.02771 0.03676 0.03839 0.04215 0.05095 Alpha virt. eigenvalues -- 0.05266 0.05546 0.05925 0.06285 0.07068 Alpha virt. eigenvalues -- 0.07305 0.07877 0.08083 0.08706 0.08941 Alpha virt. eigenvalues -- 0.09890 0.10881 0.11384 0.11821 0.12150 Alpha virt. eigenvalues -- 0.12520 0.13099 0.13510 0.13646 0.13671 Alpha virt. eigenvalues -- 0.14284 0.14544 0.14983 0.15180 0.15698 Alpha virt. eigenvalues -- 0.16128 0.16260 0.16446 0.16930 0.17187 Alpha virt. eigenvalues -- 0.17792 0.18086 0.19157 0.19599 0.20515 Alpha virt. eigenvalues -- 0.20654 0.21113 0.21654 0.22548 0.22833 Alpha virt. eigenvalues -- 0.23656 0.24159 0.24809 0.25354 0.25850 Alpha virt. eigenvalues -- 0.26165 0.26538 0.27069 0.28257 0.28352 Alpha virt. eigenvalues -- 0.28732 0.29183 0.29428 0.30419 0.30592 Alpha virt. eigenvalues -- 0.30730 0.31022 0.31714 0.31791 0.32371 Alpha virt. eigenvalues -- 0.33073 0.33588 0.33746 0.34022 0.34485 Alpha virt. eigenvalues -- 0.34741 0.34824 0.35774 0.36239 0.36962 Alpha virt. eigenvalues -- 0.37303 0.37487 0.37922 0.38356 0.38561 Alpha virt. eigenvalues -- 0.39114 0.39162 0.39542 0.40379 0.40579 Alpha virt. eigenvalues -- 0.40969 0.41055 0.41408 0.41708 0.41848 Alpha virt. eigenvalues -- 0.42409 0.42495 0.42963 0.43253 0.44162 Alpha virt. eigenvalues -- 0.44340 0.44903 0.45277 0.45567 0.46080 Alpha virt. eigenvalues -- 0.46289 0.46860 0.47000 0.47334 0.47593 Alpha virt. eigenvalues -- 0.48280 0.48804 0.49273 0.49800 0.49852 Alpha virt. eigenvalues -- 0.50478 0.51415 0.51686 0.52375 0.53248 Alpha virt. eigenvalues -- 0.53479 0.53680 0.54190 0.54993 0.55750 Alpha virt. eigenvalues -- 0.55994 0.56781 0.57128 0.57257 0.57599 Alpha virt. eigenvalues -- 0.57951 0.58624 0.59193 0.59865 0.60174 Alpha virt. eigenvalues -- 0.61066 0.61467 0.61593 0.62567 0.62806 Alpha virt. eigenvalues -- 0.63279 0.64058 0.64933 0.65151 0.65976 Alpha virt. eigenvalues -- 0.66343 0.66588 0.67774 0.68918 0.70107 Alpha virt. eigenvalues -- 0.70628 0.71119 0.71972 0.72723 0.72902 Alpha virt. eigenvalues -- 0.73228 0.73920 0.74078 0.74613 0.75278 Alpha virt. eigenvalues -- 0.75695 0.75828 0.76551 0.76868 0.77618 Alpha virt. eigenvalues -- 0.78105 0.78318 0.79388 0.79757 0.80861 Alpha virt. eigenvalues -- 0.81396 0.82182 0.82526 0.82688 0.83339 Alpha virt. eigenvalues -- 0.84093 0.84816 0.84943 0.85198 0.86021 Alpha virt. eigenvalues -- 0.86915 0.87492 0.87617 0.88464 0.88956 Alpha virt. eigenvalues -- 0.89728 0.90074 0.90372 0.90964 0.91806 Alpha virt. eigenvalues -- 0.92031 0.92523 0.93130 0.93244 0.94028 Alpha virt. eigenvalues -- 0.94733 0.94848 0.95550 0.95921 0.96793 Alpha virt. eigenvalues -- 0.97576 0.98026 0.98622 0.98941 1.00271 Alpha virt. eigenvalues -- 1.00605 1.00816 1.01545 1.01765 1.03150 Alpha virt. eigenvalues -- 1.03701 1.04204 1.04380 1.05380 1.06041 Alpha virt. eigenvalues -- 1.06392 1.06720 1.06959 1.08057 1.08713 Alpha virt. eigenvalues -- 1.08876 1.09570 1.10427 1.11130 1.11746 Alpha virt. eigenvalues -- 1.12118 1.12716 1.13418 1.13829 1.14590 Alpha virt. eigenvalues -- 1.14697 1.15808 1.16868 1.17159 1.17741 Alpha virt. eigenvalues -- 1.18946 1.19220 1.19593 1.20419 1.20735 Alpha virt. eigenvalues -- 1.21644 1.21800 1.22094 1.22426 1.23498 Alpha virt. eigenvalues -- 1.23673 1.24692 1.25604 1.26174 1.26870 Alpha virt. eigenvalues -- 1.27834 1.28531 1.28981 1.29963 1.30131 Alpha virt. eigenvalues -- 1.30757 1.32119 1.32467 1.32972 1.34053 Alpha virt. eigenvalues -- 1.34328 1.34701 1.36117 1.36199 1.36803 Alpha virt. eigenvalues -- 1.37425 1.38468 1.38896 1.39957 1.40117 Alpha virt. eigenvalues -- 1.40753 1.41739 1.42517 1.43225 1.44426 Alpha virt. eigenvalues -- 1.44750 1.45042 1.45648 1.46209 1.47502 Alpha virt. eigenvalues -- 1.47818 1.48947 1.49117 1.49638 1.50410 Alpha virt. eigenvalues -- 1.51247 1.51869 1.52305 1.52916 1.53225 Alpha virt. eigenvalues -- 1.54671 1.55464 1.56266 1.56831 1.57590 Alpha virt. eigenvalues -- 1.57887 1.58607 1.58822 1.59285 1.60473 Alpha virt. eigenvalues -- 1.60704 1.61703 1.62752 1.63115 1.63432 Alpha virt. eigenvalues -- 1.63716 1.64421 1.64644 1.65427 1.65459 Alpha virt. eigenvalues -- 1.66170 1.66850 1.67283 1.67957 1.68852 Alpha virt. eigenvalues -- 1.69865 1.70648 1.70913 1.71392 1.72001 Alpha virt. eigenvalues -- 1.72445 1.72855 1.73220 1.73751 1.75655 Alpha virt. eigenvalues -- 1.76037 1.77142 1.78098 1.78426 1.79254 Alpha virt. eigenvalues -- 1.79918 1.80359 1.80787 1.81510 1.82168 Alpha virt. eigenvalues -- 1.82928 1.83696 1.85085 1.85788 1.86689 Alpha virt. eigenvalues -- 1.87356 1.88458 1.89353 1.89902 1.90594 Alpha virt. eigenvalues -- 1.91869 1.92057 1.93078 1.93802 1.94203 Alpha virt. eigenvalues -- 1.95462 1.96836 1.97577 1.98427 2.00159 Alpha virt. eigenvalues -- 2.01029 2.01360 2.02673 2.03057 2.03811 Alpha virt. eigenvalues -- 2.04898 2.05671 2.06160 2.06329 2.07532 Alpha virt. eigenvalues -- 2.08197 2.08573 2.10579 2.12070 2.12241 Alpha virt. eigenvalues -- 2.12530 2.13281 2.14283 2.14986 2.17750 Alpha virt. eigenvalues -- 2.17915 2.18280 2.19394 2.19841 2.21729 Alpha virt. eigenvalues -- 2.22772 2.23671 2.24288 2.25573 2.26467 Alpha virt. eigenvalues -- 2.27512 2.28603 2.29161 2.31433 2.32161 Alpha virt. eigenvalues -- 2.32784 2.33756 2.35068 2.36813 2.37695 Alpha virt. eigenvalues -- 2.38954 2.40398 2.42579 2.43566 2.46071 Alpha virt. eigenvalues -- 2.47716 2.49311 2.52057 2.55568 2.56862 Alpha virt. eigenvalues -- 2.58278 2.58859 2.60516 2.63196 2.64654 Alpha virt. eigenvalues -- 2.66736 2.68673 2.68869 2.71399 2.74232 Alpha virt. eigenvalues -- 2.75439 2.77803 2.80453 2.83214 2.85573 Alpha virt. eigenvalues -- 2.86701 2.90643 2.91000 2.91856 2.95161 Alpha virt. eigenvalues -- 2.97576 3.01116 3.03151 3.04789 3.05696 Alpha virt. eigenvalues -- 3.07651 3.08837 3.10512 3.11605 3.13187 Alpha virt. eigenvalues -- 3.14267 3.15660 3.19316 3.22920 3.24786 Alpha virt. eigenvalues -- 3.28226 3.29026 3.29544 3.30911 3.32148 Alpha virt. eigenvalues -- 3.33393 3.33749 3.35870 3.37018 3.38240 Alpha virt. eigenvalues -- 3.39371 3.40891 3.41778 3.42710 3.43903 Alpha virt. eigenvalues -- 3.45304 3.45473 3.46801 3.48009 3.49764 Alpha virt. eigenvalues -- 3.51075 3.51671 3.52626 3.54090 3.54137 Alpha virt. eigenvalues -- 3.55373 3.56548 3.56754 3.58137 3.58490 Alpha virt. eigenvalues -- 3.59391 3.60055 3.60846 3.61496 3.62463 Alpha virt. eigenvalues -- 3.64416 3.64993 3.65558 3.66670 3.67927 Alpha virt. eigenvalues -- 3.68510 3.68928 3.70294 3.71101 3.71786 Alpha virt. eigenvalues -- 3.72357 3.72862 3.75754 3.76607 3.77617 Alpha virt. eigenvalues -- 3.78658 3.79230 3.80330 3.81114 3.82106 Alpha virt. eigenvalues -- 3.83608 3.83705 3.85117 3.86717 3.87343 Alpha virt. eigenvalues -- 3.88665 3.90691 3.91046 3.91549 3.92841 Alpha virt. eigenvalues -- 3.93358 3.94490 3.94978 3.97695 3.97893 Alpha virt. eigenvalues -- 3.98764 4.00847 4.02049 4.02511 4.04118 Alpha virt. eigenvalues -- 4.04591 4.05140 4.05700 4.06022 4.07409 Alpha virt. eigenvalues -- 4.07807 4.09013 4.09488 4.12274 4.12750 Alpha virt. eigenvalues -- 4.13945 4.14173 4.15979 4.16253 4.17271 Alpha virt. eigenvalues -- 4.18291 4.19182 4.20370 4.21810 4.23538 Alpha virt. eigenvalues -- 4.25095 4.26550 4.28054 4.29256 4.30861 Alpha virt. eigenvalues -- 4.31625 4.33829 4.35743 4.36932 4.37923 Alpha virt. eigenvalues -- 4.39160 4.40499 4.42190 4.42461 4.44615 Alpha virt. eigenvalues -- 4.45088 4.45930 4.46997 4.47737 4.48805 Alpha virt. eigenvalues -- 4.50445 4.52334 4.53231 4.55180 4.56102 Alpha virt. eigenvalues -- 4.57346 4.58315 4.58737 4.59923 4.60720 Alpha virt. eigenvalues -- 4.61909 4.64864 4.65382 4.66168 4.66819 Alpha virt. eigenvalues -- 4.67672 4.68322 4.69794 4.70745 4.72438 Alpha virt. eigenvalues -- 4.74803 4.75715 4.77145 4.79049 4.80498 Alpha virt. eigenvalues -- 4.81217 4.81611 4.83300 4.83685 4.85423 Alpha virt. eigenvalues -- 4.86691 4.88285 4.88798 4.91413 4.91839 Alpha virt. eigenvalues -- 4.92967 4.94265 4.96273 4.96854 5.00250 Alpha virt. eigenvalues -- 5.01038 5.02361 5.06156 5.06750 5.08254 Alpha virt. eigenvalues -- 5.09928 5.11013 5.11301 5.12895 5.13119 Alpha virt. eigenvalues -- 5.14939 5.15555 5.16215 5.17366 5.18714 Alpha virt. eigenvalues -- 5.18793 5.21599 5.23474 5.25258 5.25964 Alpha virt. eigenvalues -- 5.26797 5.29175 5.30558 5.31660 5.32282 Alpha virt. eigenvalues -- 5.34576 5.35755 5.36463 5.36881 5.39644 Alpha virt. eigenvalues -- 5.40087 5.41126 5.42766 5.44254 5.47260 Alpha virt. eigenvalues -- 5.48444 5.49929 5.51081 5.52407 5.53864 Alpha virt. eigenvalues -- 5.56783 5.57939 5.59616 5.61171 5.65503 Alpha virt. eigenvalues -- 5.66606 5.68455 5.68711 5.73203 5.82599 Alpha virt. eigenvalues -- 5.83422 5.84148 5.84481 5.84786 5.86234 Alpha virt. eigenvalues -- 5.87804 5.91408 5.92785 5.94731 5.98580 Alpha virt. eigenvalues -- 6.01059 6.03365 6.04303 6.07364 6.10016 Alpha virt. eigenvalues -- 6.12277 6.14753 6.18155 6.27204 6.43491 Alpha virt. eigenvalues -- 6.51654 6.53946 6.54333 6.57267 6.58103 Alpha virt. eigenvalues -- 6.59668 6.63451 6.66924 6.69590 6.73141 Alpha virt. eigenvalues -- 6.74914 6.75902 6.79941 6.84382 6.87854 Alpha virt. eigenvalues -- 6.89309 6.97487 7.05851 7.13656 7.15963 Alpha virt. eigenvalues -- 7.23338 7.30298 7.31570 7.34973 7.38283 Alpha virt. eigenvalues -- 7.42765 7.47731 7.54993 7.62938 7.78000 Alpha virt. eigenvalues -- 7.91158 7.99604 8.05203 8.47218 15.50394 Alpha virt. eigenvalues -- 17.03220 17.41713 17.59527 17.79796 17.98808 Alpha virt. eigenvalues -- 18.23548 19.32613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549974 0.302361 0.484917 0.315129 0.011489 0.031019 2 H 0.302361 0.357766 -0.031554 0.000993 0.066644 -0.004938 3 H 0.484917 -0.031554 0.442471 -0.005937 -0.100153 0.010986 4 H 0.315129 0.000993 -0.005937 0.323255 0.012808 -0.003470 5 O 0.011489 0.066644 -0.100153 0.012808 8.462812 0.068997 6 C 0.031019 -0.004938 0.010986 -0.003470 0.068997 5.472589 7 H 0.004249 -0.001285 0.002810 0.000279 0.002736 0.368560 8 H -0.004190 -0.003114 -0.000231 0.002106 -0.003058 0.326897 9 H -0.000472 0.005308 -0.002732 -0.003852 -0.026045 0.431906 10 H 0.002191 0.001506 0.002560 -0.006008 -0.034431 0.003214 11 O 0.011624 -0.001604 0.002637 0.001382 -0.139607 0.007742 12 C -0.008330 0.009830 -0.005144 -0.002923 0.015794 -0.007813 13 C -0.000049 -0.000046 -0.000010 0.000818 0.002729 -0.000121 14 H 0.000147 0.000011 0.000004 0.000107 -0.000471 0.000161 15 H 0.000154 -0.000072 0.000007 0.000100 0.001070 -0.000066 16 H -0.000193 0.000022 -0.000007 -0.000002 0.000719 0.000111 17 C -0.006753 -0.002042 -0.000264 0.002376 0.002206 -0.006338 18 H -0.010525 0.002980 0.000416 0.001022 0.010210 0.006094 19 H -0.000922 0.000057 -0.000152 -0.001020 -0.005467 0.002270 20 H 0.001914 0.000152 0.000119 -0.000958 -0.004047 0.000280 21 C -0.003251 -0.013402 0.002938 0.003126 -0.010353 -0.000574 22 H 0.013258 -0.008507 0.001571 0.001429 0.007514 0.000390 23 H -0.001930 -0.001497 0.000088 0.000133 0.000227 -0.000109 24 H 0.000714 -0.000571 0.000109 -0.000493 -0.002859 -0.000220 7 8 9 10 11 12 1 C 0.004249 -0.004190 -0.000472 0.002191 0.011624 -0.008330 2 H -0.001285 -0.003114 0.005308 0.001506 -0.001604 0.009830 3 H 0.002810 -0.000231 -0.002732 0.002560 0.002637 -0.005144 4 H 0.000279 0.002106 -0.003852 -0.006008 0.001382 -0.002923 5 O 0.002736 -0.003058 -0.026045 -0.034431 -0.139607 0.015794 6 C 0.368560 0.326897 0.431906 0.003214 0.007742 -0.007813 7 H 0.339944 0.002593 -0.015315 0.006527 0.016538 0.001319 8 H 0.002593 0.337157 -0.007033 -0.003720 -0.008425 0.003397 9 H -0.015315 -0.007033 0.405976 -0.000305 -0.000613 0.001077 10 H 0.006527 -0.003720 -0.000305 0.685948 -0.138418 0.134562 11 O 0.016538 -0.008425 -0.000613 -0.138418 9.625408 -0.629166 12 C 0.001319 0.003397 0.001077 0.134562 -0.629166 5.387899 13 C 0.000192 0.001481 -0.000421 -0.056047 0.020284 -0.752034 14 H -0.000030 0.000100 -0.000006 -0.002398 0.003131 -0.071147 15 H -0.000151 0.000268 -0.000035 -0.005564 0.011686 -0.064048 16 H -0.000052 -0.000027 -0.000017 -0.006738 0.021991 -0.076290 17 C -0.001300 0.001330 -0.000478 -0.006660 0.080981 -0.077157 18 H 0.007024 -0.021594 0.003185 -0.005608 0.025495 -0.005205 19 H -0.002499 -0.000484 0.000859 0.021556 -0.008618 -0.003162 20 H 0.000183 0.001328 0.000006 -0.001637 0.000921 -0.014615 21 C -0.001956 0.005857 -0.000991 0.011502 0.124848 -0.180128 22 H -0.000632 0.002854 -0.001279 -0.009389 0.016407 -0.054583 23 H 0.000018 0.000030 0.000005 -0.002766 0.002082 0.001610 24 H -0.000031 0.000026 0.000042 0.016041 -0.016630 0.013294 13 14 15 16 17 18 1 C -0.000049 0.000147 0.000154 -0.000193 -0.006753 -0.010525 2 H -0.000046 0.000011 -0.000072 0.000022 -0.002042 0.002980 3 H -0.000010 0.000004 0.000007 -0.000007 -0.000264 0.000416 4 H 0.000818 0.000107 0.000100 -0.000002 0.002376 0.001022 5 O 0.002729 -0.000471 0.001070 0.000719 0.002206 0.010210 6 C -0.000121 0.000161 -0.000066 0.000111 -0.006338 0.006094 7 H 0.000192 -0.000030 -0.000151 -0.000052 -0.001300 0.007024 8 H 0.001481 0.000100 0.000268 -0.000027 0.001330 -0.021594 9 H -0.000421 -0.000006 -0.000035 -0.000017 -0.000478 0.003185 10 H -0.056047 -0.002398 -0.005564 -0.006738 -0.006660 -0.005608 11 O 0.020284 0.003131 0.011686 0.021991 0.080981 0.025495 12 C -0.752034 -0.071147 -0.064048 -0.076290 -0.077157 -0.005205 13 C 7.159542 0.446541 0.461457 0.476189 -0.052850 0.024474 14 H 0.446541 0.339851 0.012706 0.011557 -0.012442 0.001955 15 H 0.461457 0.012706 0.347844 0.015808 -0.030308 -0.000870 16 H 0.476189 0.011557 0.015808 0.353521 0.003023 0.003620 17 C -0.052850 -0.012442 -0.030308 0.003023 6.485939 0.187811 18 H 0.024474 0.001955 -0.000870 0.003620 0.187811 0.532818 19 H -0.101936 -0.006630 -0.020045 -0.007587 0.463948 -0.019052 20 H 0.006127 -0.000297 0.000270 0.001099 0.437462 -0.085949 21 C -0.068133 -0.008185 0.005551 -0.032082 -0.020015 -0.098882 22 H 0.047118 0.002903 0.004234 0.001732 -0.055839 -0.028099 23 H -0.030693 -0.001662 -0.000636 -0.004985 0.000343 -0.002995 24 H -0.074962 -0.005956 -0.004954 -0.015685 0.009742 -0.002223 19 20 21 22 23 24 1 C -0.000922 0.001914 -0.003251 0.013258 -0.001930 0.000714 2 H 0.000057 0.000152 -0.013402 -0.008507 -0.001497 -0.000571 3 H -0.000152 0.000119 0.002938 0.001571 0.000088 0.000109 4 H -0.001020 -0.000958 0.003126 0.001429 0.000133 -0.000493 5 O -0.005467 -0.004047 -0.010353 0.007514 0.000227 -0.002859 6 C 0.002270 0.000280 -0.000574 0.000390 -0.000109 -0.000220 7 H -0.002499 0.000183 -0.001956 -0.000632 0.000018 -0.000031 8 H -0.000484 0.001328 0.005857 0.002854 0.000030 0.000026 9 H 0.000859 0.000006 -0.000991 -0.001279 0.000005 0.000042 10 H 0.021556 -0.001637 0.011502 -0.009389 -0.002766 0.016041 11 O -0.008618 0.000921 0.124848 0.016407 0.002082 -0.016630 12 C -0.003162 -0.014615 -0.180128 -0.054583 0.001610 0.013294 13 C -0.101936 0.006127 -0.068133 0.047118 -0.030693 -0.074962 14 H -0.006630 -0.000297 -0.008185 0.002903 -0.001662 -0.005956 15 H -0.020045 0.000270 0.005551 0.004234 -0.000636 -0.004954 16 H -0.007587 0.001099 -0.032082 0.001732 -0.004985 -0.015685 17 C 0.463948 0.437462 -0.020015 -0.055839 0.000343 0.009742 18 H -0.019052 -0.085949 -0.098882 -0.028099 -0.002995 -0.002223 19 H 0.444787 -0.032391 0.016560 -0.005739 0.004120 0.005893 20 H -0.032391 0.506460 0.017665 0.001883 -0.007942 0.000954 21 C 0.016560 0.017665 6.555360 0.272240 0.435600 0.458398 22 H -0.005739 0.001883 0.272240 0.409479 -0.027723 -0.025260 23 H 0.004120 -0.007942 0.435600 -0.027723 0.367884 0.011521 24 H 0.005893 0.000954 0.458398 -0.025260 0.011521 0.383381 Mulliken charges: 1 1 C -0.692524 2 H 0.321001 3 H 0.194550 4 H 0.359601 5 O -0.339465 6 C -0.707566 7 H 0.270281 8 H 0.366453 9 H 0.211231 10 H 0.394081 11 O -1.030075 12 C 2.382963 13 C -1.509649 14 H 0.290050 15 H 0.265595 16 H 0.254272 17 C -1.402716 18 H 0.473899 19 H 0.255654 20 H 0.171012 21 C -1.471694 22 H 0.434038 23 H 0.259278 24 H 0.249730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182629 5 O -0.339465 6 C 0.140398 11 O -0.635994 12 C 2.382963 13 C -0.699732 17 C -0.502152 21 C -0.528648 Electronic spatial extent (au): = 1500.4434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1001 Y= 0.7528 Z= 2.1957 Tot= 3.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2788 YY= -51.4698 ZZ= -56.7461 XY= 0.9498 XZ= 0.2332 YZ= -1.0522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5528 YY= 0.3618 ZZ= -4.9145 XY= 0.9498 XZ= 0.2332 YZ= -1.0522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.6218 YYY= -3.9888 ZZZ= -2.3401 XYY= -10.2210 XXY= 0.1979 XXZ= 1.9666 XZZ= -2.2309 YZZ= 2.0329 YYZ= -2.8703 XYZ= -1.5651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1360.3757 YYYY= -372.1682 ZZZZ= -244.0793 XXXY= 3.5350 XXXZ= 0.2253 YYYX= -5.0364 YYYZ= 0.0399 ZZZX= 3.8737 ZZZY= 1.0387 XXYY= -285.0288 XXZZ= -276.5377 YYZZ= -103.1210 XXYZ= 2.5426 YYXZ= 3.3074 ZZXY= 4.9648 N-N= 4.263334394670D+02 E-N=-1.759094765849D+03 KE= 3.863306695056D+02 1\1\GINC-NODE359\FOpt\RwB97XD\Aug-CC-pVTZ\C6H16O2\ROOT\30-Nov-2015\0\\ # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard requi red\\0,1\C,-2.5133103966,1.1537999805,0.178456863\H,-2.0959770017,2.02 47250561,-0.3218432598\H,-3.6065611061,1.2108506768,0.1463870227\H,-2. 1922520933,1.1525096526,1.2269707707\O,-2.0471256866,0.013612395,-0.49 7761515\C,-2.5346253966,-1.1878979884,0.0508355372\H,-2.0876280342,-2. 0047620507,-0.5103354291\H,-2.2538962229,-1.2836231857,1.1057253727\H, -3.6252016305,-1.2409062226,-0.0317431404\H,-0.2105273844,-0.232922757 5,-0.9524115563\O,0.7092482593,-0.4980981177,-1.0846797986\C,1.4822566 316,-0.0064890391,0.0008544744\C,2.9028665638,-0.4916642976,-0.2493659 587\H,3.5742268879,-0.1509494998,0.5394966827\H,2.9270877395,-1.580828 682,-0.283000793\H,3.2649804835,-0.1122152219,-1.2046961001\C,0.949393 9418,-0.5699560369,1.3188369259\H,-0.0690370633,-0.2196613805,1.498970 2281\H,0.9373143824,-1.6593791711,1.2823480573\H,1.5672190836,-0.25529 18562,2.1611885521\C,1.4337625152,1.5213694727,0.0217606137\H,0.410034 3804,1.8676666638,0.1782747528\H,2.0528074546,1.9258706161,0.824117761 2\H,1.7885386925,1.9197319943,-0.9285180635\\Version=EM64L-G09RevD.01\ State=1-A\HF=-388.7452659\RMSD=9.114e-09\RMSF=3.492e-07\Dipole=-0.8262 472,0.2961707,0.8638657\Quadrupole=3.3848303,0.2690054,-3.6538357,0.70 62077,0.17342,-0.7822734\PG=C01 [X(C6H16O2)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 2 days 5 hours 37 minutes 49.8 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 19:04:48 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=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=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/2079568/Gau-90839.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5133103966,1.1537999805,0.178456863 H,0,-2.0959770017,2.0247250561,-0.3218432598 H,0,-3.6065611061,1.2108506768,0.1463870227 H,0,-2.1922520933,1.1525096526,1.2269707707 O,0,-2.0471256866,0.013612395,-0.497761515 C,0,-2.5346253966,-1.1878979884,0.0508355372 H,0,-2.0876280342,-2.0047620507,-0.5103354291 H,0,-2.2538962229,-1.2836231857,1.1057253727 H,0,-3.6252016305,-1.2409062226,-0.0317431404 H,0,-0.2105273844,-0.2329227575,-0.9524115563 O,0,0.7092482593,-0.4980981177,-1.0846797986 C,0,1.4822566316,-0.0064890391,0.0008544744 C,0,2.9028665638,-0.4916642976,-0.2493659587 H,0,3.5742268879,-0.1509494998,0.5394966827 H,0,2.9270877395,-1.580828682,-0.283000793 H,0,3.2649804835,-0.1122152219,-1.2046961001 C,0,0.9493939418,-0.5699560369,1.3188369259 H,0,-0.0690370633,-0.2196613805,1.4989702281 H,0,0.9373143824,-1.6593791711,1.2823480573 H,0,1.5672190836,-0.2552918562,2.1611885521 C,0,1.4337625152,1.5213694727,0.0217606137 H,0,0.4100343804,1.8676666638,0.1782747528 H,0,2.0528074546,1.9258706161,0.8241177612 H,0,1.7885386925,1.9197319943,-0.9285180635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4052 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.908 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.095 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9663 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4204 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.5219 calculate D2E/DX2 analytically ! ! R13 R(12,17) 1.5292 calculate D2E/DX2 analytically ! ! R14 R(12,21) 1.5288 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.09 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.092 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.091 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.092 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(21,24) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1375 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1733 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.522 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6824 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0594 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2259 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.9584 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 122.6047 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 108.4135 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 107.3203 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 111.1585 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 110.9031 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.022 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.5235 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 108.8765 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 108.5668 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 105.7837 calculate D2E/DX2 analytically ! ! A18 A(11,12,17) 109.9687 calculate D2E/DX2 analytically ! ! A19 A(11,12,21) 109.8209 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 110.4569 calculate D2E/DX2 analytically ! ! A21 A(13,12,21) 110.5159 calculate D2E/DX2 analytically ! ! A22 A(17,12,21) 110.2067 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 110.8636 calculate D2E/DX2 analytically ! ! A24 A(12,13,15) 110.1443 calculate D2E/DX2 analytically ! ! A25 A(12,13,16) 110.0766 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 108.7153 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 108.7103 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.2692 calculate D2E/DX2 analytically ! ! A29 A(12,17,18) 110.4242 calculate D2E/DX2 analytically ! ! A30 A(12,17,19) 110.075 calculate D2E/DX2 analytically ! ! A31 A(12,17,20) 111.2132 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 108.4082 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 107.9552 calculate D2E/DX2 analytically ! ! A34 A(19,17,20) 108.6846 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 110.4038 calculate D2E/DX2 analytically ! ! A36 A(12,21,23) 111.2568 calculate D2E/DX2 analytically ! ! A37 A(12,21,24) 110.0646 calculate D2E/DX2 analytically ! ! A38 A(22,21,23) 107.9936 calculate D2E/DX2 analytically ! ! A39 A(22,21,24) 108.3162 calculate D2E/DX2 analytically ! ! A40 A(23,21,24) 108.7235 calculate D2E/DX2 analytically ! ! A41 L(5,10,11,17,-1) 173.7822 calculate D2E/DX2 analytically ! ! A42 L(5,10,11,17,-2) 171.5645 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.3157 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 47.9825 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -59.9775 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 167.3206 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 61.206 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -71.4959 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) -177.669 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,8) -58.5391 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,9) 62.738 calculate D2E/DX2 analytically ! ! D10 D(10,5,6,7) -38.3982 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,8) 80.7317 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,9) -157.9912 calculate D2E/DX2 analytically ! ! D13 D(1,5,11,12) 35.6174 calculate D2E/DX2 analytically ! ! D14 D(6,5,11,12) -96.6494 calculate D2E/DX2 analytically ! ! D15 D(10,11,12,13) 178.4051 calculate D2E/DX2 analytically ! ! D16 D(10,11,12,17) 59.1213 calculate D2E/DX2 analytically ! ! D17 D(10,11,12,21) -62.319 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,14) 179.5799 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,15) -60.0513 calculate D2E/DX2 analytically ! ! D20 D(11,12,13,16) 59.2617 calculate D2E/DX2 analytically ! ! D21 D(17,12,13,14) -61.4589 calculate D2E/DX2 analytically ! ! D22 D(17,12,13,15) 58.9099 calculate D2E/DX2 analytically ! ! D23 D(17,12,13,16) 178.2229 calculate D2E/DX2 analytically ! ! D24 D(21,12,13,14) 60.7636 calculate D2E/DX2 analytically ! ! D25 D(21,12,13,15) -178.8676 calculate D2E/DX2 analytically ! ! D26 D(21,12,13,16) -59.5546 calculate D2E/DX2 analytically ! ! D27 D(11,12,17,18) -63.7443 calculate D2E/DX2 analytically ! ! D28 D(11,12,17,19) 55.9157 calculate D2E/DX2 analytically ! ! D29 D(11,12,17,20) 176.4277 calculate D2E/DX2 analytically ! ! D30 D(13,12,17,18) 179.8691 calculate D2E/DX2 analytically ! ! D31 D(13,12,17,19) -60.4709 calculate D2E/DX2 analytically ! ! D32 D(13,12,17,20) 60.0411 calculate D2E/DX2 analytically ! ! D33 D(21,12,17,18) 57.4652 calculate D2E/DX2 analytically ! ! D34 D(21,12,17,19) 177.1251 calculate D2E/DX2 analytically ! ! D35 D(21,12,17,20) -62.3628 calculate D2E/DX2 analytically ! ! D36 D(11,12,21,22) 62.3553 calculate D2E/DX2 analytically ! ! D37 D(11,12,21,23) -177.7535 calculate D2E/DX2 analytically ! ! D38 D(11,12,21,24) -57.1712 calculate D2E/DX2 analytically ! ! D39 D(13,12,21,22) 178.6886 calculate D2E/DX2 analytically ! ! D40 D(13,12,21,23) -61.4203 calculate D2E/DX2 analytically ! ! D41 D(13,12,21,24) 59.1621 calculate D2E/DX2 analytically ! ! D42 D(17,12,21,22) -58.9422 calculate D2E/DX2 analytically ! ! D43 D(17,12,21,23) 60.9489 calculate D2E/DX2 analytically ! ! D44 D(17,12,21,24) -178.4687 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513310 1.153800 0.178457 2 1 0 -2.095977 2.024725 -0.321843 3 1 0 -3.606561 1.210851 0.146387 4 1 0 -2.192252 1.152510 1.226971 5 8 0 -2.047126 0.013612 -0.497762 6 6 0 -2.534625 -1.187898 0.050836 7 1 0 -2.087628 -2.004762 -0.510335 8 1 0 -2.253896 -1.283623 1.105725 9 1 0 -3.625202 -1.240906 -0.031743 10 1 0 -0.210527 -0.232923 -0.952412 11 8 0 0.709248 -0.498098 -1.084680 12 6 0 1.482257 -0.006489 0.000854 13 6 0 2.902867 -0.491664 -0.249366 14 1 0 3.574227 -0.150949 0.539497 15 1 0 2.927088 -1.580829 -0.283001 16 1 0 3.264980 -0.112215 -1.204696 17 6 0 0.949394 -0.569956 1.318837 18 1 0 -0.069037 -0.219661 1.498970 19 1 0 0.937314 -1.659379 1.282348 20 1 0 1.567219 -0.255292 2.161189 21 6 0 1.433763 1.521369 0.021761 22 1 0 0.410034 1.867667 0.178275 23 1 0 2.052807 1.925871 0.824118 24 1 0 1.788539 1.919732 -0.928518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.095208 1.778622 0.000000 4 H 1.096568 1.780127 1.780824 0.000000 5 O 1.405214 2.019383 2.068851 2.071919 0.000000 6 C 2.345270 3.263778 2.629101 2.641594 1.407921 7 H 3.260698 4.033902 3.616436 3.605211 2.018820 8 H 2.620716 3.606669 2.995402 2.439927 2.072859 9 H 2.648604 3.617601 2.458290 3.060416 2.069134 10 H 2.916277 3.008240 3.850310 3.255206 1.908030 11 O 3.835253 3.849136 4.802316 4.060411 2.864248 12 C 4.164417 4.127193 5.234421 4.043347 3.564486 13 C 5.676756 5.596955 6.740017 5.553658 4.981910 14 H 6.236251 6.134059 7.319341 5.951799 5.718618 15 H 6.106478 6.183260 7.118034 5.996565 5.227922 16 H 6.074912 5.838305 7.126992 6.106875 5.360416 17 C 4.032632 4.324175 5.030173 3.584029 3.552423 18 H 3.099133 3.530031 4.048447 2.542613 2.820317 19 H 4.586869 5.034572 5.493217 4.207609 3.856757 20 H 4.750525 4.978246 5.742560 4.121686 4.495088 21 C 3.967247 3.581968 5.051417 3.838824 3.828814 22 H 3.009244 2.560250 4.070069 2.895360 3.151536 23 H 4.675725 4.305277 5.744478 4.333695 4.713125 24 H 4.507544 3.933006 5.546624 4.591455 4.304784 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.095794 1.777453 0.000000 9 H 1.094982 1.782318 1.782172 0.000000 10 H 2.705534 2.618846 3.084681 3.677453 0.000000 11 O 3.505415 3.228378 3.767645 4.521935 0.966333 12 C 4.187310 4.122922 4.100079 5.254615 1.955890 13 C 5.490098 5.221361 5.390332 6.574526 3.202256 14 H 6.215475 6.049411 5.964108 7.303841 4.069014 15 H 5.485996 5.037735 5.372103 6.565910 3.479884 16 H 6.030662 5.719641 6.096576 7.079857 3.486742 17 C 3.758733 3.824662 3.288739 4.816759 2.572465 18 H 3.018891 3.361339 2.461761 4.004039 2.455498 19 H 3.713931 3.533169 3.218107 4.766394 2.889026 20 H 4.706216 4.853411 4.095411 5.722029 3.585441 21 C 4.805110 5.011678 4.758339 5.764213 2.594271 22 H 4.245437 4.659207 4.229340 5.098084 2.464959 23 H 5.598041 5.862921 5.378462 6.557497 3.597100 24 H 5.413524 5.531835 5.544449 6.332647 2.937815 11 12 13 14 15 11 O 0.000000 12 C 1.420425 0.000000 13 C 2.347286 1.521886 0.000000 14 H 3.311580 2.165027 1.090466 0.000000 15 H 2.594958 2.155610 1.089953 1.771961 0.000000 16 H 2.587485 2.154677 1.089846 1.771819 1.766499 17 C 2.416553 1.529221 2.506281 2.769961 2.738434 18 H 2.712656 2.167096 3.458739 3.768114 3.742320 19 H 2.646395 2.161304 2.751927 3.127378 2.532920 20 H 3.366115 2.176273 2.765972 2.582412 3.095214 21 C 2.413997 1.528771 2.506807 2.765192 3.456376 22 H 2.698412 2.166471 3.458834 3.770598 4.294235 23 H 3.365157 2.176535 2.778389 2.590156 3.779817 24 H 2.652387 2.160525 2.741862 3.103461 3.737233 16 17 18 19 20 16 H 0.000000 17 C 3.455385 0.000000 18 H 4.293836 1.091951 0.000000 19 H 3.741274 1.090101 1.769874 0.000000 20 H 3.772538 1.090998 1.765542 1.772174 0.000000 21 C 2.743384 2.508119 2.733449 3.457268 2.784149 22 H 3.739419 2.744776 2.516085 3.733236 3.126976 23 H 3.120776 2.773341 3.092080 3.782633 2.604040 24 H 2.526849 3.457357 3.730991 4.292150 3.784970 21 22 23 24 21 C 0.000000 22 H 1.091988 0.000000 23 H 1.091153 1.766127 0.000000 24 H 1.089765 1.768608 1.772458 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513288 1.153857 0.178462 2 1 0 -2.095935 2.024772 -0.321838 3 1 0 -3.606537 1.210931 0.146392 4 1 0 -2.192229 1.152559 1.226976 5 8 0 -2.047128 0.013659 -0.497757 6 6 0 -2.534654 -1.187841 0.050840 7 1 0 -2.087675 -2.004715 -0.510331 8 1 0 -2.253927 -1.283572 1.105730 9 1 0 -3.625231 -1.240825 -0.031738 10 1 0 -0.210535 -0.232917 -0.952407 11 8 0 0.709235 -0.498112 -1.084675 12 6 0 1.482254 -0.006520 0.000859 13 6 0 2.902853 -0.491726 -0.249361 14 1 0 3.574221 -0.151026 0.539502 15 1 0 2.927051 -1.580891 -0.282996 16 1 0 3.264975 -0.112285 -1.204691 17 6 0 0.949379 -0.569975 1.318842 18 1 0 -0.069044 -0.219658 1.498975 19 1 0 0.937275 -1.659398 1.282353 20 1 0 1.567211 -0.255325 2.161193 21 6 0 1.433793 1.521339 0.021765 22 1 0 0.410073 1.867659 0.178280 23 1 0 2.052847 1.925827 0.824123 24 1 0 1.788578 1.919694 -0.928513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034583 0.9357712 0.8690112 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.3488247411 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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 = 426.3334394670 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.18D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079568/Gau-90839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745265940 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 736 NBasis= 736 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 736 NOA= 34 NOB= 34 NVA= 702 NVB= 702 **** Warning!!: The largest alpha MO coefficient is 0.11954323D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.18D-14 1.33D-09 XBig12= 3.19D+01 6.30D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.18D-14 1.33D-09 XBig12= 2.34D+00 1.55D-01. 72 vectors produced by pass 2 Test12= 3.18D-14 1.33D-09 XBig12= 5.13D-02 1.79D-02. 72 vectors produced by pass 3 Test12= 3.18D-14 1.33D-09 XBig12= 4.85D-04 2.07D-03. 72 vectors produced by pass 4 Test12= 3.18D-14 1.33D-09 XBig12= 4.47D-06 1.52D-04. 72 vectors produced by pass 5 Test12= 3.18D-14 1.33D-09 XBig12= 2.96D-08 1.08D-05. 71 vectors produced by pass 6 Test12= 3.18D-14 1.33D-09 XBig12= 1.87D-10 9.84D-07. 10 vectors produced by pass 7 Test12= 3.18D-14 1.33D-09 XBig12= 1.09D-12 9.19D-08. 3 vectors produced by pass 8 Test12= 3.18D-14 1.33D-09 XBig12= 8.94D-15 8.13D-09. 3 vectors produced by pass 9 Test12= 3.18D-14 1.33D-09 XBig12= 1.94D-15 3.03D-09. 1 vectors produced by pass 10 Test12= 3.18D-14 1.33D-09 XBig12= 4.46D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 520 with 75 vectors. Isotropic polarizability for W= 0.000000 90.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27961 -19.22125 -10.33934 -10.33610 -10.33128 Alpha occ. eigenvalues -- -10.26577 -10.26395 -10.25883 -1.16163 -1.10299 Alpha occ. eigenvalues -- -0.87933 -0.83782 -0.78218 -0.78041 -0.74987 Alpha occ. eigenvalues -- -0.65207 -0.58577 -0.58266 -0.58099 -0.56457 Alpha occ. eigenvalues -- -0.53062 -0.52925 -0.49760 -0.48926 -0.47813 Alpha occ. eigenvalues -- -0.47323 -0.45631 -0.44190 -0.42819 -0.42719 Alpha occ. eigenvalues -- -0.42119 -0.38588 -0.36332 -0.33859 Alpha virt. eigenvalues -- 0.02771 0.03676 0.03839 0.04215 0.05095 Alpha virt. eigenvalues -- 0.05266 0.05546 0.05925 0.06285 0.07068 Alpha virt. eigenvalues -- 0.07305 0.07877 0.08083 0.08706 0.08941 Alpha virt. eigenvalues -- 0.09890 0.10881 0.11384 0.11821 0.12150 Alpha virt. eigenvalues -- 0.12520 0.13099 0.13510 0.13646 0.13671 Alpha virt. eigenvalues -- 0.14284 0.14544 0.14983 0.15180 0.15698 Alpha virt. eigenvalues -- 0.16128 0.16260 0.16446 0.16930 0.17187 Alpha virt. eigenvalues -- 0.17792 0.18086 0.19157 0.19599 0.20515 Alpha virt. eigenvalues -- 0.20654 0.21113 0.21654 0.22548 0.22833 Alpha virt. eigenvalues -- 0.23656 0.24159 0.24809 0.25354 0.25850 Alpha virt. eigenvalues -- 0.26165 0.26538 0.27069 0.28257 0.28352 Alpha virt. eigenvalues -- 0.28732 0.29183 0.29428 0.30419 0.30592 Alpha virt. eigenvalues -- 0.30730 0.31022 0.31714 0.31791 0.32371 Alpha virt. eigenvalues -- 0.33073 0.33588 0.33746 0.34022 0.34485 Alpha virt. eigenvalues -- 0.34741 0.34824 0.35774 0.36239 0.36962 Alpha virt. eigenvalues -- 0.37303 0.37487 0.37922 0.38356 0.38561 Alpha virt. eigenvalues -- 0.39114 0.39162 0.39542 0.40379 0.40579 Alpha virt. eigenvalues -- 0.40969 0.41055 0.41408 0.41708 0.41848 Alpha virt. eigenvalues -- 0.42409 0.42495 0.42963 0.43253 0.44162 Alpha virt. eigenvalues -- 0.44340 0.44903 0.45277 0.45567 0.46080 Alpha virt. eigenvalues -- 0.46289 0.46860 0.47000 0.47334 0.47593 Alpha virt. eigenvalues -- 0.48280 0.48804 0.49273 0.49800 0.49852 Alpha virt. eigenvalues -- 0.50478 0.51415 0.51686 0.52375 0.53248 Alpha virt. eigenvalues -- 0.53479 0.53680 0.54190 0.54993 0.55750 Alpha virt. eigenvalues -- 0.55994 0.56781 0.57128 0.57257 0.57599 Alpha virt. eigenvalues -- 0.57951 0.58624 0.59193 0.59865 0.60174 Alpha virt. eigenvalues -- 0.61066 0.61467 0.61593 0.62567 0.62806 Alpha virt. eigenvalues -- 0.63279 0.64058 0.64933 0.65151 0.65976 Alpha virt. eigenvalues -- 0.66343 0.66588 0.67774 0.68918 0.70107 Alpha virt. eigenvalues -- 0.70628 0.71119 0.71972 0.72723 0.72902 Alpha virt. eigenvalues -- 0.73228 0.73920 0.74078 0.74613 0.75278 Alpha virt. eigenvalues -- 0.75695 0.75828 0.76551 0.76868 0.77618 Alpha virt. eigenvalues -- 0.78105 0.78318 0.79388 0.79757 0.80861 Alpha virt. eigenvalues -- 0.81396 0.82182 0.82526 0.82688 0.83339 Alpha virt. eigenvalues -- 0.84093 0.84816 0.84943 0.85198 0.86021 Alpha virt. eigenvalues -- 0.86915 0.87492 0.87617 0.88464 0.88956 Alpha virt. eigenvalues -- 0.89728 0.90074 0.90372 0.90964 0.91806 Alpha virt. eigenvalues -- 0.92031 0.92523 0.93130 0.93244 0.94028 Alpha virt. eigenvalues -- 0.94733 0.94848 0.95550 0.95921 0.96793 Alpha virt. eigenvalues -- 0.97576 0.98026 0.98622 0.98941 1.00271 Alpha virt. eigenvalues -- 1.00605 1.00816 1.01545 1.01765 1.03150 Alpha virt. eigenvalues -- 1.03701 1.04204 1.04380 1.05380 1.06041 Alpha virt. eigenvalues -- 1.06392 1.06720 1.06959 1.08057 1.08713 Alpha virt. eigenvalues -- 1.08876 1.09570 1.10427 1.11130 1.11746 Alpha virt. eigenvalues -- 1.12118 1.12716 1.13418 1.13829 1.14590 Alpha virt. eigenvalues -- 1.14697 1.15808 1.16868 1.17159 1.17741 Alpha virt. eigenvalues -- 1.18946 1.19220 1.19593 1.20419 1.20735 Alpha virt. eigenvalues -- 1.21644 1.21800 1.22094 1.22426 1.23498 Alpha virt. eigenvalues -- 1.23673 1.24692 1.25604 1.26174 1.26870 Alpha virt. eigenvalues -- 1.27834 1.28531 1.28981 1.29963 1.30131 Alpha virt. eigenvalues -- 1.30757 1.32119 1.32467 1.32972 1.34053 Alpha virt. eigenvalues -- 1.34328 1.34701 1.36117 1.36199 1.36803 Alpha virt. eigenvalues -- 1.37425 1.38468 1.38896 1.39957 1.40117 Alpha virt. eigenvalues -- 1.40753 1.41739 1.42517 1.43225 1.44426 Alpha virt. eigenvalues -- 1.44750 1.45042 1.45648 1.46209 1.47502 Alpha virt. eigenvalues -- 1.47818 1.48947 1.49117 1.49638 1.50410 Alpha virt. eigenvalues -- 1.51247 1.51869 1.52305 1.52916 1.53225 Alpha virt. eigenvalues -- 1.54671 1.55464 1.56266 1.56831 1.57590 Alpha virt. eigenvalues -- 1.57887 1.58607 1.58822 1.59285 1.60473 Alpha virt. eigenvalues -- 1.60704 1.61703 1.62752 1.63115 1.63431 Alpha virt. eigenvalues -- 1.63716 1.64421 1.64644 1.65427 1.65459 Alpha virt. eigenvalues -- 1.66170 1.66850 1.67283 1.67957 1.68852 Alpha virt. eigenvalues -- 1.69865 1.70648 1.70913 1.71392 1.72001 Alpha virt. eigenvalues -- 1.72445 1.72855 1.73220 1.73751 1.75655 Alpha virt. eigenvalues -- 1.76037 1.77142 1.78098 1.78426 1.79254 Alpha virt. eigenvalues -- 1.79918 1.80359 1.80787 1.81510 1.82168 Alpha virt. eigenvalues -- 1.82928 1.83696 1.85085 1.85788 1.86689 Alpha virt. eigenvalues -- 1.87356 1.88458 1.89353 1.89902 1.90594 Alpha virt. eigenvalues -- 1.91869 1.92057 1.93078 1.93802 1.94203 Alpha virt. eigenvalues -- 1.95462 1.96836 1.97577 1.98427 2.00159 Alpha virt. eigenvalues -- 2.01029 2.01360 2.02673 2.03057 2.03811 Alpha virt. eigenvalues -- 2.04898 2.05671 2.06160 2.06329 2.07532 Alpha virt. eigenvalues -- 2.08197 2.08573 2.10579 2.12070 2.12241 Alpha virt. eigenvalues -- 2.12530 2.13281 2.14283 2.14986 2.17750 Alpha virt. eigenvalues -- 2.17915 2.18280 2.19394 2.19841 2.21729 Alpha virt. eigenvalues -- 2.22772 2.23671 2.24288 2.25573 2.26467 Alpha virt. eigenvalues -- 2.27512 2.28603 2.29161 2.31433 2.32161 Alpha virt. eigenvalues -- 2.32784 2.33756 2.35068 2.36813 2.37695 Alpha virt. eigenvalues -- 2.38954 2.40398 2.42579 2.43566 2.46071 Alpha virt. eigenvalues -- 2.47716 2.49311 2.52057 2.55568 2.56862 Alpha virt. eigenvalues -- 2.58278 2.58859 2.60516 2.63196 2.64654 Alpha virt. eigenvalues -- 2.66736 2.68673 2.68869 2.71399 2.74232 Alpha virt. eigenvalues -- 2.75439 2.77803 2.80453 2.83214 2.85573 Alpha virt. eigenvalues -- 2.86701 2.90643 2.91000 2.91856 2.95161 Alpha virt. eigenvalues -- 2.97576 3.01116 3.03151 3.04789 3.05696 Alpha virt. eigenvalues -- 3.07651 3.08837 3.10512 3.11605 3.13187 Alpha virt. eigenvalues -- 3.14267 3.15660 3.19316 3.22920 3.24786 Alpha virt. eigenvalues -- 3.28226 3.29026 3.29544 3.30911 3.32148 Alpha virt. eigenvalues -- 3.33393 3.33749 3.35870 3.37018 3.38240 Alpha virt. eigenvalues -- 3.39371 3.40891 3.41778 3.42710 3.43903 Alpha virt. eigenvalues -- 3.45304 3.45473 3.46801 3.48009 3.49764 Alpha virt. eigenvalues -- 3.51075 3.51671 3.52626 3.54090 3.54137 Alpha virt. eigenvalues -- 3.55373 3.56548 3.56754 3.58136 3.58490 Alpha virt. eigenvalues -- 3.59391 3.60055 3.60846 3.61496 3.62463 Alpha virt. eigenvalues -- 3.64416 3.64993 3.65558 3.66670 3.67927 Alpha virt. eigenvalues -- 3.68510 3.68928 3.70294 3.71101 3.71786 Alpha virt. eigenvalues -- 3.72357 3.72862 3.75754 3.76607 3.77617 Alpha virt. eigenvalues -- 3.78658 3.79230 3.80330 3.81114 3.82106 Alpha virt. eigenvalues -- 3.83608 3.83705 3.85117 3.86717 3.87343 Alpha virt. eigenvalues -- 3.88665 3.90691 3.91046 3.91549 3.92841 Alpha virt. eigenvalues -- 3.93358 3.94490 3.94978 3.97695 3.97893 Alpha virt. eigenvalues -- 3.98764 4.00847 4.02049 4.02511 4.04118 Alpha virt. eigenvalues -- 4.04591 4.05140 4.05700 4.06022 4.07409 Alpha virt. eigenvalues -- 4.07807 4.09013 4.09488 4.12274 4.12750 Alpha virt. eigenvalues -- 4.13945 4.14173 4.15979 4.16253 4.17271 Alpha virt. eigenvalues -- 4.18291 4.19182 4.20370 4.21810 4.23538 Alpha virt. eigenvalues -- 4.25095 4.26550 4.28054 4.29256 4.30861 Alpha virt. eigenvalues -- 4.31625 4.33829 4.35743 4.36932 4.37923 Alpha virt. eigenvalues -- 4.39160 4.40499 4.42190 4.42461 4.44615 Alpha virt. eigenvalues -- 4.45088 4.45930 4.46997 4.47737 4.48805 Alpha virt. eigenvalues -- 4.50445 4.52334 4.53231 4.55180 4.56102 Alpha virt. eigenvalues -- 4.57346 4.58315 4.58737 4.59923 4.60720 Alpha virt. eigenvalues -- 4.61909 4.64864 4.65382 4.66168 4.66819 Alpha virt. eigenvalues -- 4.67672 4.68322 4.69794 4.70745 4.72438 Alpha virt. eigenvalues -- 4.74803 4.75715 4.77145 4.79049 4.80498 Alpha virt. eigenvalues -- 4.81217 4.81611 4.83300 4.83685 4.85423 Alpha virt. eigenvalues -- 4.86691 4.88285 4.88798 4.91413 4.91839 Alpha virt. eigenvalues -- 4.92967 4.94265 4.96273 4.96854 5.00250 Alpha virt. eigenvalues -- 5.01038 5.02361 5.06156 5.06750 5.08254 Alpha virt. eigenvalues -- 5.09928 5.11013 5.11301 5.12895 5.13119 Alpha virt. eigenvalues -- 5.14939 5.15555 5.16215 5.17366 5.18714 Alpha virt. eigenvalues -- 5.18793 5.21599 5.23474 5.25258 5.25964 Alpha virt. eigenvalues -- 5.26797 5.29175 5.30558 5.31660 5.32281 Alpha virt. eigenvalues -- 5.34576 5.35755 5.36463 5.36881 5.39644 Alpha virt. eigenvalues -- 5.40087 5.41126 5.42766 5.44254 5.47260 Alpha virt. eigenvalues -- 5.48444 5.49929 5.51081 5.52407 5.53864 Alpha virt. eigenvalues -- 5.56783 5.57939 5.59616 5.61170 5.65503 Alpha virt. eigenvalues -- 5.66606 5.68455 5.68711 5.73203 5.82599 Alpha virt. eigenvalues -- 5.83422 5.84148 5.84481 5.84786 5.86234 Alpha virt. eigenvalues -- 5.87804 5.91408 5.92785 5.94731 5.98580 Alpha virt. eigenvalues -- 6.01059 6.03365 6.04303 6.07364 6.10016 Alpha virt. eigenvalues -- 6.12277 6.14753 6.18155 6.27204 6.43491 Alpha virt. eigenvalues -- 6.51654 6.53946 6.54333 6.57267 6.58103 Alpha virt. eigenvalues -- 6.59668 6.63451 6.66924 6.69590 6.73141 Alpha virt. eigenvalues -- 6.74914 6.75902 6.79941 6.84382 6.87854 Alpha virt. eigenvalues -- 6.89309 6.97487 7.05851 7.13656 7.15963 Alpha virt. eigenvalues -- 7.23338 7.30298 7.31570 7.34973 7.38282 Alpha virt. eigenvalues -- 7.42765 7.47731 7.54992 7.62938 7.78000 Alpha virt. eigenvalues -- 7.91158 7.99604 8.05204 8.47218 15.50394 Alpha virt. eigenvalues -- 17.03220 17.41713 17.59527 17.79796 17.98808 Alpha virt. eigenvalues -- 18.23548 19.32613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549974 0.302361 0.484917 0.315129 0.011489 0.031018 2 H 0.302361 0.357766 -0.031554 0.000993 0.066644 -0.004938 3 H 0.484917 -0.031554 0.442471 -0.005937 -0.100153 0.010986 4 H 0.315129 0.000993 -0.005937 0.323254 0.012808 -0.003470 5 O 0.011489 0.066644 -0.100153 0.012808 8.462814 0.068997 6 C 0.031018 -0.004938 0.010986 -0.003470 0.068997 5.472588 7 H 0.004249 -0.001285 0.002810 0.000279 0.002736 0.368560 8 H -0.004190 -0.003114 -0.000231 0.002106 -0.003058 0.326897 9 H -0.000472 0.005308 -0.002732 -0.003852 -0.026045 0.431906 10 H 0.002191 0.001506 0.002560 -0.006008 -0.034431 0.003214 11 O 0.011624 -0.001604 0.002637 0.001382 -0.139607 0.007742 12 C -0.008330 0.009830 -0.005144 -0.002923 0.015794 -0.007813 13 C -0.000049 -0.000046 -0.000010 0.000818 0.002729 -0.000121 14 H 0.000147 0.000011 0.000004 0.000107 -0.000471 0.000161 15 H 0.000154 -0.000072 0.000007 0.000100 0.001070 -0.000066 16 H -0.000193 0.000022 -0.000007 -0.000002 0.000719 0.000111 17 C -0.006753 -0.002042 -0.000264 0.002376 0.002206 -0.006338 18 H -0.010525 0.002980 0.000416 0.001022 0.010210 0.006094 19 H -0.000922 0.000057 -0.000152 -0.001020 -0.005467 0.002270 20 H 0.001914 0.000152 0.000119 -0.000958 -0.004047 0.000280 21 C -0.003251 -0.013402 0.002938 0.003126 -0.010353 -0.000574 22 H 0.013258 -0.008507 0.001571 0.001429 0.007514 0.000390 23 H -0.001930 -0.001497 0.000088 0.000133 0.000227 -0.000109 24 H 0.000714 -0.000571 0.000109 -0.000493 -0.002859 -0.000220 7 8 9 10 11 12 1 C 0.004249 -0.004190 -0.000472 0.002191 0.011624 -0.008330 2 H -0.001285 -0.003114 0.005308 0.001506 -0.001604 0.009830 3 H 0.002810 -0.000231 -0.002732 0.002560 0.002637 -0.005144 4 H 0.000279 0.002106 -0.003852 -0.006008 0.001382 -0.002923 5 O 0.002736 -0.003058 -0.026045 -0.034431 -0.139607 0.015794 6 C 0.368560 0.326897 0.431906 0.003214 0.007742 -0.007813 7 H 0.339944 0.002593 -0.015315 0.006527 0.016538 0.001319 8 H 0.002593 0.337157 -0.007033 -0.003720 -0.008425 0.003397 9 H -0.015315 -0.007033 0.405976 -0.000305 -0.000613 0.001077 10 H 0.006527 -0.003720 -0.000305 0.685949 -0.138419 0.134563 11 O 0.016538 -0.008425 -0.000613 -0.138419 9.625408 -0.629167 12 C 0.001319 0.003397 0.001077 0.134563 -0.629167 5.387900 13 C 0.000192 0.001481 -0.000421 -0.056047 0.020284 -0.752034 14 H -0.000030 0.000100 -0.000006 -0.002398 0.003131 -0.071147 15 H -0.000151 0.000268 -0.000035 -0.005564 0.011686 -0.064048 16 H -0.000052 -0.000027 -0.000017 -0.006738 0.021991 -0.076290 17 C -0.001300 0.001330 -0.000478 -0.006660 0.080981 -0.077158 18 H 0.007024 -0.021594 0.003185 -0.005608 0.025495 -0.005205 19 H -0.002499 -0.000484 0.000859 0.021556 -0.008618 -0.003162 20 H 0.000183 0.001328 0.000006 -0.001637 0.000921 -0.014616 21 C -0.001956 0.005857 -0.000991 0.011502 0.124848 -0.180129 22 H -0.000632 0.002854 -0.001279 -0.009389 0.016407 -0.054583 23 H 0.000018 0.000030 0.000005 -0.002766 0.002082 0.001610 24 H -0.000031 0.000026 0.000042 0.016041 -0.016630 0.013294 13 14 15 16 17 18 1 C -0.000049 0.000147 0.000154 -0.000193 -0.006753 -0.010525 2 H -0.000046 0.000011 -0.000072 0.000022 -0.002042 0.002980 3 H -0.000010 0.000004 0.000007 -0.000007 -0.000264 0.000416 4 H 0.000818 0.000107 0.000100 -0.000002 0.002376 0.001022 5 O 0.002729 -0.000471 0.001070 0.000719 0.002206 0.010210 6 C -0.000121 0.000161 -0.000066 0.000111 -0.006338 0.006094 7 H 0.000192 -0.000030 -0.000151 -0.000052 -0.001300 0.007024 8 H 0.001481 0.000100 0.000268 -0.000027 0.001330 -0.021594 9 H -0.000421 -0.000006 -0.000035 -0.000017 -0.000478 0.003185 10 H -0.056047 -0.002398 -0.005564 -0.006738 -0.006660 -0.005608 11 O 0.020284 0.003131 0.011686 0.021991 0.080981 0.025495 12 C -0.752034 -0.071147 -0.064048 -0.076290 -0.077158 -0.005205 13 C 7.159542 0.446541 0.461457 0.476189 -0.052850 0.024474 14 H 0.446541 0.339851 0.012706 0.011557 -0.012442 0.001955 15 H 0.461457 0.012706 0.347844 0.015808 -0.030308 -0.000870 16 H 0.476189 0.011557 0.015808 0.353521 0.003023 0.003620 17 C -0.052850 -0.012442 -0.030308 0.003023 6.485940 0.187811 18 H 0.024474 0.001955 -0.000870 0.003620 0.187811 0.532818 19 H -0.101936 -0.006630 -0.020045 -0.007587 0.463948 -0.019052 20 H 0.006127 -0.000297 0.000270 0.001099 0.437462 -0.085949 21 C -0.068133 -0.008185 0.005551 -0.032082 -0.020015 -0.098882 22 H 0.047118 0.002903 0.004234 0.001732 -0.055839 -0.028099 23 H -0.030693 -0.001662 -0.000636 -0.004985 0.000343 -0.002995 24 H -0.074962 -0.005956 -0.004954 -0.015685 0.009742 -0.002223 19 20 21 22 23 24 1 C -0.000922 0.001914 -0.003251 0.013258 -0.001930 0.000714 2 H 0.000057 0.000152 -0.013402 -0.008507 -0.001497 -0.000571 3 H -0.000152 0.000119 0.002938 0.001571 0.000088 0.000109 4 H -0.001020 -0.000958 0.003126 0.001429 0.000133 -0.000493 5 O -0.005467 -0.004047 -0.010353 0.007514 0.000227 -0.002859 6 C 0.002270 0.000280 -0.000574 0.000390 -0.000109 -0.000220 7 H -0.002499 0.000183 -0.001956 -0.000632 0.000018 -0.000031 8 H -0.000484 0.001328 0.005857 0.002854 0.000030 0.000026 9 H 0.000859 0.000006 -0.000991 -0.001279 0.000005 0.000042 10 H 0.021556 -0.001637 0.011502 -0.009389 -0.002766 0.016041 11 O -0.008618 0.000921 0.124848 0.016407 0.002082 -0.016630 12 C -0.003162 -0.014616 -0.180129 -0.054583 0.001610 0.013294 13 C -0.101936 0.006127 -0.068133 0.047118 -0.030693 -0.074962 14 H -0.006630 -0.000297 -0.008185 0.002903 -0.001662 -0.005956 15 H -0.020045 0.000270 0.005551 0.004234 -0.000636 -0.004954 16 H -0.007587 0.001099 -0.032082 0.001732 -0.004985 -0.015685 17 C 0.463948 0.437462 -0.020015 -0.055839 0.000343 0.009742 18 H -0.019052 -0.085949 -0.098882 -0.028099 -0.002995 -0.002223 19 H 0.444787 -0.032391 0.016560 -0.005739 0.004120 0.005893 20 H -0.032391 0.506460 0.017665 0.001883 -0.007942 0.000954 21 C 0.016560 0.017665 6.555361 0.272240 0.435600 0.458398 22 H -0.005739 0.001883 0.272240 0.409479 -0.027723 -0.025260 23 H 0.004120 -0.007942 0.435600 -0.027723 0.367884 0.011521 24 H 0.005893 0.000954 0.458398 -0.025260 0.011521 0.383381 Mulliken charges: 1 1 C -0.692523 2 H 0.321001 3 H 0.194550 4 H 0.359602 5 O -0.339467 6 C -0.707565 7 H 0.270281 8 H 0.366453 9 H 0.211231 10 H 0.394081 11 O -1.030074 12 C 2.382963 13 C -1.509649 14 H 0.290050 15 H 0.265595 16 H 0.254272 17 C -1.402717 18 H 0.473899 19 H 0.255654 20 H 0.171012 21 C -1.471694 22 H 0.434038 23 H 0.259278 24 H 0.249731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182630 5 O -0.339467 6 C 0.140399 11 O -0.635994 12 C 2.382963 13 C -0.699732 17 C -0.502152 21 C -0.528648 APT charges: 1 1 C 0.450700 2 H 0.006123 3 H -0.045019 4 H -0.035899 5 O -0.786575 6 C 0.453699 7 H 0.014037 8 H -0.031999 9 H -0.044970 10 H 0.363724 11 O -0.716315 12 C 0.516650 13 C 0.019179 14 H -0.011525 15 H -0.012408 16 H -0.011777 17 C -0.003921 18 H -0.033344 19 H -0.012098 20 H -0.016361 21 C -0.002744 22 H -0.030826 23 H -0.016076 24 H -0.012257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.375905 5 O -0.786575 6 C 0.390767 11 O -0.352590 12 C 0.516650 13 C -0.016531 17 C -0.065723 21 C -0.061903 Electronic spatial extent (au): = 1500.4434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1001 Y= 0.7528 Z= 2.1957 Tot= 3.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2788 YY= -51.4698 ZZ= -56.7461 XY= 0.9498 XZ= 0.2332 YZ= -1.0522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5528 YY= 0.3618 ZZ= -4.9145 XY= 0.9498 XZ= 0.2332 YZ= -1.0522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.6219 YYY= -3.9888 ZZZ= -2.3401 XYY= -10.2210 XXY= 0.1979 XXZ= 1.9667 XZZ= -2.2310 YZZ= 2.0329 YYZ= -2.8703 XYZ= -1.5651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1360.3752 YYYY= -372.1681 ZZZZ= -244.0793 XXXY= 3.5350 XXXZ= 0.2252 YYYX= -5.0365 YYYZ= 0.0399 ZZZX= 3.8737 ZZZY= 1.0386 XXYY= -285.0286 XXZZ= -276.5377 YYZZ= -103.1210 XXYZ= 2.5426 YYXZ= 3.3074 ZZXY= 4.9648 N-N= 4.263334394670D+02 E-N=-1.759094786662D+03 KE= 3.863306775298D+02 Exact polarizability: 98.496 -0.184 89.759 -1.074 -0.484 82.111 Approx polarizability: 93.273 -0.035 92.749 -0.296 0.643 91.055 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8887 0.0005 0.0006 0.0009 5.1176 12.6865 Low frequencies --- 30.7473 53.5827 66.6087 Diagonal vibrational polarizability: 35.9476389 17.8721639 15.4169498 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 -- 30.6485 53.5754 66.5973 Red. masses -- 2.6158 3.0604 2.6541 Frc consts -- 0.0014 0.0052 0.0069 IR Inten -- 0.4459 0.9959 1.0270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.20 0.12 0.04 0.08 0.27 -0.03 0.03 2 1 -0.05 0.02 0.32 0.17 0.05 0.14 0.31 -0.11 -0.06 3 1 0.00 -0.09 0.27 0.12 0.13 0.11 0.27 0.13 0.21 4 1 0.06 -0.23 0.18 0.14 -0.07 0.07 0.44 -0.07 -0.03 5 8 -0.01 0.05 -0.01 0.01 0.06 -0.03 -0.02 -0.12 -0.04 6 6 0.05 -0.05 -0.17 -0.09 0.06 -0.12 -0.13 -0.03 0.06 7 1 0.03 0.05 -0.33 -0.18 0.06 -0.21 -0.38 -0.11 -0.03 8 1 0.14 -0.22 -0.21 -0.06 -0.07 -0.14 0.06 -0.08 0.01 9 1 0.05 -0.06 -0.09 -0.09 0.17 -0.10 -0.15 0.16 0.27 10 1 0.00 0.04 -0.01 0.01 -0.14 0.02 -0.01 -0.06 -0.04 11 8 -0.02 -0.02 0.02 0.01 -0.18 0.07 0.03 0.07 -0.06 12 6 -0.01 0.02 0.00 -0.01 -0.03 0.02 -0.03 0.04 -0.01 13 6 -0.03 -0.09 0.06 0.04 0.14 -0.02 -0.02 0.02 0.06 14 1 -0.03 -0.06 0.04 0.02 0.24 -0.04 -0.06 0.02 0.10 15 1 -0.10 -0.09 0.14 0.18 0.14 0.01 -0.03 0.02 0.06 16 1 0.01 -0.18 0.04 -0.03 0.16 -0.03 0.03 0.02 0.08 17 6 -0.06 0.15 0.03 0.11 -0.04 0.06 -0.11 0.03 -0.05 18 1 -0.05 0.22 -0.02 0.05 -0.19 0.05 -0.10 0.06 -0.08 19 1 -0.12 0.15 0.12 0.28 -0.04 0.12 -0.14 0.03 -0.07 20 1 -0.06 0.18 0.02 0.07 0.11 0.03 -0.13 -0.01 -0.02 21 6 0.08 0.02 -0.13 -0.20 -0.04 -0.05 0.00 0.04 0.01 22 1 0.10 0.09 -0.18 -0.23 -0.16 -0.01 0.00 0.06 -0.04 23 1 0.08 0.05 -0.14 -0.20 0.08 -0.11 -0.04 0.01 0.05 24 1 0.12 -0.07 -0.15 -0.31 -0.04 -0.09 0.06 0.05 0.03 4 5 6 A A A Frequencies -- 87.3372 93.0575 135.2767 Red. masses -- 3.2710 2.2903 2.9929 Frc consts -- 0.0147 0.0117 0.0323 IR Inten -- 0.1227 3.9047 4.1301 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.05 0.00 0.04 0.15 -0.02 -0.05 2 1 -0.10 0.08 -0.01 0.16 -0.01 0.20 0.37 -0.05 0.07 3 1 0.03 -0.07 0.15 -0.04 0.07 -0.30 0.16 0.10 -0.34 4 1 0.14 0.10 0.01 -0.39 -0.05 0.15 -0.13 -0.07 0.03 5 8 0.10 0.08 0.02 0.09 -0.01 0.16 0.21 -0.05 0.05 6 6 0.25 0.04 0.08 -0.14 0.00 -0.01 0.06 -0.04 -0.06 7 1 0.35 0.07 0.10 0.00 -0.01 0.12 0.24 -0.04 0.10 8 1 0.28 0.11 0.08 -0.49 -0.02 0.08 -0.25 0.00 0.03 9 1 0.26 -0.10 0.10 -0.12 0.05 -0.37 0.08 -0.05 -0.38 10 1 0.03 -0.01 -0.20 0.08 -0.07 -0.08 -0.15 0.04 0.12 11 8 0.03 -0.06 -0.10 0.10 -0.01 -0.08 -0.16 0.04 0.06 12 6 -0.08 -0.03 -0.03 0.03 0.00 -0.04 -0.09 0.02 0.01 13 6 -0.04 0.03 0.09 0.05 0.02 0.07 -0.13 -0.03 -0.09 14 1 -0.13 0.07 0.15 -0.01 0.05 0.11 -0.05 -0.07 -0.14 15 1 0.01 0.03 0.11 0.07 0.02 0.09 -0.18 -0.03 -0.10 16 1 0.02 0.03 0.12 0.11 0.01 0.09 -0.19 -0.04 -0.12 17 6 -0.17 -0.06 -0.07 -0.06 0.01 -0.07 -0.02 0.04 0.05 18 1 -0.15 -0.02 -0.09 -0.08 -0.02 -0.15 0.00 0.07 0.13 19 1 -0.21 -0.06 -0.12 -0.03 0.00 -0.06 -0.05 0.04 0.06 20 1 -0.18 -0.12 -0.04 -0.12 0.03 -0.03 0.05 0.03 0.01 21 6 -0.16 -0.04 -0.03 0.00 0.00 -0.06 -0.03 0.02 0.02 22 1 -0.19 -0.09 -0.15 -0.01 -0.01 -0.14 0.00 0.06 0.15 23 1 -0.28 -0.01 0.04 -0.06 0.02 -0.02 0.07 0.00 -0.05 24 1 -0.07 -0.02 0.01 0.07 -0.01 -0.04 -0.13 0.01 -0.02 7 8 9 A A A Frequencies -- 203.1378 216.7460 259.8260 Red. masses -- 1.0460 1.0263 1.4435 Frc consts -- 0.0254 0.0284 0.0574 IR Inten -- 0.0942 0.0570 10.8452 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.01 0.00 0.00 -0.04 0.01 -0.04 2 1 -0.25 0.01 -0.19 -0.06 0.00 -0.05 -0.41 0.01 -0.33 3 1 0.01 -0.16 0.37 0.00 -0.04 0.09 -0.06 -0.32 0.20 4 1 0.36 0.14 -0.08 0.09 0.04 -0.02 0.20 0.33 -0.11 5 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.12 -0.01 0.09 6 6 -0.03 0.00 -0.02 -0.02 0.00 -0.01 -0.04 0.00 -0.04 7 1 0.29 -0.01 0.25 0.05 0.00 0.05 -0.32 0.01 -0.29 8 1 -0.38 0.18 0.09 -0.11 0.03 0.01 0.12 -0.27 -0.11 9 1 0.01 -0.17 -0.39 -0.01 -0.03 -0.11 -0.06 0.26 0.13 10 1 0.00 0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.02 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.01 14 1 -0.01 -0.08 0.05 0.09 0.33 -0.23 -0.01 -0.05 0.01 15 1 -0.02 0.00 -0.08 0.09 0.00 0.35 -0.03 -0.01 -0.04 16 1 0.04 0.06 0.04 -0.17 -0.28 -0.20 0.00 0.02 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 18 1 -0.04 -0.08 -0.06 0.09 0.16 0.13 0.00 0.02 0.02 19 1 0.09 0.00 0.04 -0.19 0.00 -0.09 -0.02 0.01 0.00 20 1 -0.06 0.09 0.01 0.15 -0.20 -0.02 0.01 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 22 1 0.02 0.01 0.06 -0.05 -0.01 -0.31 -0.01 0.00 0.01 23 1 0.07 0.00 -0.05 -0.26 -0.01 0.22 0.00 0.00 -0.01 24 1 -0.05 -0.01 -0.03 0.30 0.03 0.13 -0.02 0.00 0.00 10 11 12 A A A Frequencies -- 272.9447 288.7733 348.7014 Red. masses -- 1.0472 1.0522 2.4439 Frc consts -- 0.0460 0.0517 0.1751 IR Inten -- 0.0359 0.1592 1.1936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 4 1 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 7 1 0.00 0.00 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.06 0.02 0.01 -0.01 0.00 0.00 9 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 -0.01 10 1 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.11 -0.02 11 8 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 0.15 -0.06 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.04 -0.01 13 6 0.01 0.01 0.02 0.02 0.02 0.02 -0.03 -0.14 0.13 14 1 0.06 0.34 -0.16 -0.04 -0.13 0.14 -0.07 -0.16 0.17 15 1 0.11 0.00 0.39 -0.01 0.03 -0.16 -0.22 -0.15 0.29 16 1 -0.13 -0.27 -0.14 0.11 0.18 0.12 0.14 -0.34 0.12 17 6 -0.03 -0.02 -0.02 0.01 -0.01 0.00 0.17 -0.05 0.02 18 1 -0.03 -0.01 -0.03 0.19 0.38 0.27 0.16 -0.18 0.21 19 1 -0.05 -0.02 -0.05 -0.45 0.01 -0.23 0.30 -0.05 -0.02 20 1 -0.04 -0.05 0.00 0.30 -0.44 -0.05 0.28 -0.03 -0.07 21 6 0.01 0.00 0.01 -0.01 0.00 -0.04 -0.13 0.03 -0.08 22 1 0.09 0.02 0.44 0.01 0.00 0.10 -0.19 -0.12 -0.10 23 1 0.36 0.00 -0.26 0.10 0.04 -0.14 -0.19 0.21 -0.12 24 1 -0.38 -0.04 -0.15 -0.15 -0.03 -0.10 -0.22 -0.01 -0.13 13 14 15 A A A Frequencies -- 353.2438 424.7714 427.6027 Red. masses -- 2.3345 2.2820 2.1937 Frc consts -- 0.1716 0.2426 0.2363 IR Inten -- 0.0464 2.8996 1.5869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.04 0.16 -0.04 0.02 0.07 -0.02 2 1 -0.01 0.00 0.03 0.19 -0.03 -0.24 0.10 -0.01 -0.11 3 1 -0.01 -0.02 0.02 0.05 0.36 -0.05 0.03 0.18 -0.02 4 1 -0.01 -0.04 0.01 0.07 0.34 -0.05 0.03 0.16 -0.02 5 8 0.00 0.00 -0.01 -0.11 0.00 0.12 -0.05 0.00 0.06 6 6 -0.01 0.01 0.01 0.03 -0.15 -0.06 0.02 -0.07 -0.02 7 1 -0.01 0.00 0.04 0.19 0.05 -0.24 0.09 0.02 -0.11 8 1 -0.03 0.04 0.01 0.06 -0.34 -0.08 0.04 -0.16 -0.04 9 1 -0.01 0.02 -0.01 0.05 -0.35 -0.09 0.02 -0.16 -0.03 10 1 0.11 -0.06 -0.16 -0.04 -0.02 -0.03 0.09 0.03 0.11 11 8 0.13 -0.04 -0.08 -0.04 -0.02 -0.06 0.09 0.05 0.11 12 6 0.04 -0.01 -0.02 -0.02 -0.03 -0.06 0.09 0.04 0.10 13 6 -0.01 -0.11 -0.09 0.01 0.02 0.04 0.03 -0.06 -0.09 14 1 0.12 -0.19 -0.16 -0.10 0.08 0.11 0.24 -0.19 -0.22 15 1 -0.15 -0.11 -0.10 0.09 0.02 0.09 -0.13 -0.06 -0.16 16 1 -0.07 -0.16 -0.13 0.11 0.02 0.08 -0.14 -0.08 -0.16 17 6 0.00 0.17 0.04 0.04 0.05 -0.01 -0.09 -0.06 -0.01 18 1 0.07 0.37 0.04 0.07 0.09 0.06 -0.13 -0.07 -0.20 19 1 -0.19 0.16 0.22 0.02 0.04 0.09 -0.12 -0.05 -0.17 20 1 0.09 0.20 -0.04 0.13 0.10 -0.09 -0.28 -0.18 0.18 21 6 -0.12 -0.02 0.14 0.02 -0.03 0.04 -0.06 0.05 -0.07 22 1 -0.16 -0.21 0.31 0.04 0.00 0.10 -0.13 -0.10 -0.16 23 1 -0.12 -0.06 0.16 0.04 -0.15 0.09 -0.14 0.31 -0.14 24 1 -0.28 0.21 0.18 0.03 0.06 0.09 -0.14 -0.08 -0.15 16 17 18 A A A Frequencies -- 475.6039 482.7934 655.8870 Red. masses -- 2.8393 2.6421 1.0472 Frc consts -- 0.3784 0.3628 0.2654 IR Inten -- 2.7226 2.3898 84.6470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 2 1 0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 3 1 0.00 0.01 0.00 0.00 0.04 0.00 0.01 0.01 0.00 4 1 0.00 0.01 0.00 0.00 0.04 0.00 0.01 0.00 -0.01 5 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 7 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 -0.01 0.00 8 1 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.01 0.01 9 1 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.01 10 1 0.04 0.15 -0.11 0.11 -0.14 -0.35 0.16 0.84 -0.51 11 8 0.04 0.17 -0.11 0.16 -0.09 -0.07 -0.02 -0.03 0.03 12 6 -0.03 -0.13 0.08 -0.12 0.07 0.06 0.00 0.00 0.00 13 6 0.01 0.07 -0.04 -0.20 0.03 -0.02 0.01 0.00 0.00 14 1 0.04 0.15 -0.10 -0.05 -0.06 -0.11 0.00 0.01 0.00 15 1 0.27 0.08 -0.17 -0.33 0.03 -0.07 0.01 0.00 0.02 16 1 -0.20 0.26 -0.04 -0.32 0.02 -0.07 0.01 -0.02 -0.01 17 6 -0.05 -0.01 0.19 0.03 -0.07 0.09 0.00 0.00 0.00 18 1 -0.01 0.10 0.21 0.02 -0.23 0.33 0.00 -0.01 -0.03 19 1 -0.11 -0.02 0.44 0.18 -0.07 -0.03 0.00 0.00 -0.04 20 1 0.04 0.13 0.08 0.16 -0.11 0.01 -0.01 -0.02 0.02 21 6 0.01 -0.18 -0.07 0.07 0.10 -0.01 0.00 0.00 0.00 22 1 0.01 -0.14 -0.18 0.15 0.37 -0.04 0.00 0.00 0.02 23 1 0.01 0.00 -0.16 0.18 0.00 -0.05 -0.01 -0.02 0.01 24 1 0.01 -0.42 -0.17 0.18 -0.04 -0.03 0.00 0.03 0.01 19 20 21 A A A Frequencies -- 763.2280 918.6883 933.6957 Red. masses -- 3.6767 1.6489 1.6580 Frc consts -- 1.2619 0.8199 0.8516 IR Inten -- 1.4834 0.0315 0.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 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 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.05 0.08 -0.01 -0.05 0.03 -0.04 -0.02 -0.05 11 8 0.11 0.06 0.14 0.00 0.01 -0.01 -0.03 0.00 -0.01 12 6 0.01 0.02 0.04 0.03 0.10 -0.07 -0.08 0.06 0.07 13 6 -0.22 0.08 0.05 0.01 0.06 -0.03 0.15 -0.01 0.05 14 1 -0.18 0.05 0.02 -0.02 -0.09 0.06 0.52 -0.23 -0.17 15 1 -0.31 0.09 0.02 -0.30 0.04 0.12 -0.09 -0.01 -0.12 16 1 -0.31 0.09 0.02 0.26 -0.18 -0.03 -0.11 -0.07 -0.08 17 6 0.10 0.10 -0.22 -0.01 0.02 0.14 -0.04 0.06 -0.06 18 1 0.09 0.10 -0.27 -0.10 -0.17 0.03 -0.05 -0.16 0.28 19 1 0.10 0.11 -0.30 0.02 0.03 -0.25 0.22 0.06 -0.21 20 1 0.08 0.08 -0.20 -0.20 -0.27 0.38 0.18 0.02 -0.21 21 6 0.01 -0.26 0.01 -0.01 -0.11 -0.08 -0.07 -0.07 0.01 22 1 0.00 -0.30 -0.02 0.03 -0.12 0.15 0.06 0.30 -0.01 23 1 0.00 -0.23 -0.01 0.02 -0.50 0.10 0.12 -0.25 -0.03 24 1 0.00 -0.33 -0.02 0.04 0.23 0.09 0.13 -0.26 0.01 22 23 24 A A A Frequencies -- 960.9737 964.5650 965.8416 Red. masses -- 3.3955 1.3098 2.2938 Frc consts -- 1.8475 0.7180 1.2607 IR Inten -- 41.9925 5.1967 31.8286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.21 0.08 0.01 -0.04 -0.01 0.02 -0.10 -0.04 2 1 -0.17 0.36 0.24 0.03 -0.07 -0.04 0.08 -0.17 -0.11 3 1 -0.05 0.04 0.07 0.01 0.00 -0.01 0.02 -0.01 -0.03 4 1 -0.07 0.06 0.08 0.01 -0.01 -0.01 0.03 -0.02 -0.03 5 8 0.12 0.01 -0.15 -0.02 0.00 0.03 -0.06 -0.01 0.07 6 6 -0.06 -0.22 0.06 0.01 0.04 -0.01 0.03 0.10 -0.03 7 1 -0.17 -0.37 0.19 0.03 0.07 -0.03 0.08 0.17 -0.09 8 1 -0.07 -0.06 0.07 0.01 0.01 -0.01 0.03 0.03 -0.03 9 1 -0.06 -0.06 0.07 0.01 0.01 -0.02 0.03 0.02 -0.03 10 1 0.06 0.04 0.02 0.02 0.01 0.01 0.08 0.00 0.06 11 8 0.08 0.05 0.11 0.03 0.02 0.04 0.10 0.06 0.13 12 6 -0.08 -0.03 -0.08 -0.02 0.00 -0.03 -0.08 -0.04 -0.09 13 6 0.02 -0.03 -0.05 0.02 0.05 -0.05 0.01 -0.07 -0.04 14 1 -0.13 0.05 0.06 -0.08 -0.10 0.10 -0.20 0.16 0.04 15 1 0.12 -0.03 0.04 -0.30 0.03 0.17 0.38 -0.06 -0.04 16 1 0.18 -0.04 0.01 0.36 -0.24 -0.04 0.05 0.11 0.05 17 6 -0.05 -0.03 -0.02 0.03 -0.07 -0.01 -0.09 -0.01 -0.01 18 1 -0.01 0.00 0.16 0.09 0.23 -0.21 -0.07 -0.15 0.38 19 1 0.00 -0.04 0.18 -0.21 -0.08 0.34 0.13 -0.01 0.05 20 1 0.13 0.11 -0.20 -0.05 0.15 -0.03 0.20 0.07 -0.26 21 6 -0.05 0.01 -0.04 -0.07 0.00 0.03 -0.02 0.02 -0.08 22 1 0.04 0.22 0.05 0.06 0.42 -0.07 0.01 0.02 0.14 23 1 0.06 -0.25 0.01 0.14 -0.10 -0.08 -0.01 -0.30 0.08 24 1 0.07 0.09 0.04 0.15 -0.30 -0.02 0.01 0.36 0.07 25 26 27 A A A Frequencies -- 1045.8021 1053.2550 1135.8240 Red. masses -- 1.3908 1.4101 1.5978 Frc consts -- 0.8962 0.9216 1.2145 IR Inten -- 4.1940 1.8001 29.0720 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 -0.09 0.04 0.11 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.33 -0.28 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.36 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.33 0.07 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.36 0.24 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.35 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.34 0.04 10 1 0.04 0.12 0.18 0.00 -0.02 0.01 0.00 0.00 -0.01 11 8 -0.02 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 12 6 0.05 -0.03 -0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 13 6 -0.01 0.07 0.10 -0.02 -0.07 0.05 0.00 0.00 0.00 14 1 0.36 -0.17 -0.13 0.02 0.09 -0.06 0.00 0.00 0.00 15 1 -0.33 0.06 -0.11 0.30 -0.05 -0.13 0.00 0.00 0.00 16 1 -0.35 -0.01 -0.06 -0.28 0.19 0.04 0.00 0.00 0.00 17 6 -0.01 -0.09 -0.02 0.11 0.02 0.01 0.00 0.00 0.00 18 1 0.07 0.15 -0.01 0.06 0.11 -0.41 0.00 0.00 -0.01 19 1 -0.12 -0.10 0.38 -0.12 0.03 -0.15 -0.01 0.00 0.00 20 1 0.06 0.17 -0.16 -0.21 -0.11 0.28 0.00 0.00 0.00 21 6 0.02 0.02 -0.08 -0.09 0.04 -0.05 0.00 0.00 0.00 22 1 0.01 -0.09 0.13 0.06 0.42 0.09 0.00 0.00 0.00 23 1 -0.04 -0.21 0.08 0.10 -0.36 0.01 0.00 0.00 0.00 24 1 -0.01 0.40 0.07 0.15 0.11 0.07 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1173.6950 1206.8240 1212.4920 Red. masses -- 1.2191 1.3613 1.7775 Frc consts -- 0.9894 1.1681 1.5397 IR Inten -- 0.0439 4.5200 35.7271 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.06 -0.08 0.02 -0.06 0.01 -0.05 0.00 2 1 -0.17 0.00 -0.14 0.15 0.03 0.15 0.04 -0.10 -0.07 3 1 0.07 -0.33 -0.33 -0.07 0.30 0.34 0.01 0.07 -0.03 4 1 -0.27 0.35 0.17 0.28 -0.35 -0.17 0.01 0.08 0.00 5 8 0.00 0.00 0.00 0.07 -0.02 0.06 0.00 0.07 0.00 6 6 -0.08 0.00 -0.06 -0.08 0.01 -0.07 -0.01 -0.05 0.01 7 1 0.17 0.00 0.14 0.17 0.01 0.13 -0.02 -0.07 0.04 8 1 0.28 0.35 -0.13 0.29 0.33 -0.13 -0.01 0.06 0.01 9 1 -0.09 -0.37 0.29 -0.08 -0.36 0.30 -0.01 0.04 0.04 10 1 0.00 0.00 -0.02 0.01 0.01 0.02 0.18 0.33 0.58 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.07 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.06 0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.02 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.09 -0.18 0.28 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.17 0.04 -0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.12 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.04 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.34 -0.06 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.01 -0.10 24 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.12 -0.18 0.02 31 32 33 A A A Frequencies -- 1223.8969 1260.2732 1266.9617 Red. masses -- 3.2700 2.8456 2.6782 Frc consts -- 2.8859 2.6629 2.5329 IR Inten -- 93.5150 61.8372 18.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.20 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 2 1 0.19 -0.37 -0.22 -0.03 0.05 0.03 -0.01 0.01 0.00 3 1 0.01 0.27 -0.04 0.00 -0.02 0.02 0.00 0.01 0.00 4 1 0.12 0.18 -0.06 -0.03 -0.02 0.01 0.00 -0.01 0.00 5 8 0.01 0.29 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.19 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 7 1 -0.14 -0.37 0.20 -0.01 -0.02 0.01 0.00 0.01 -0.01 8 1 -0.04 0.26 0.04 -0.02 0.01 0.00 0.01 -0.01 0.00 9 1 -0.04 0.17 0.13 0.00 0.03 0.01 0.00 0.00 -0.02 10 1 -0.08 -0.17 -0.21 -0.02 0.01 0.02 0.00 0.00 -0.01 11 8 0.00 0.01 0.01 -0.05 -0.03 -0.07 -0.01 -0.03 0.01 12 6 -0.07 0.05 0.04 0.14 0.12 0.29 0.07 0.30 -0.16 13 6 0.02 -0.01 -0.01 -0.04 -0.04 -0.10 -0.03 -0.11 0.06 14 1 0.04 -0.01 -0.01 -0.35 0.12 0.11 0.04 0.27 -0.16 15 1 0.07 -0.01 0.00 0.17 -0.04 0.23 0.33 -0.08 -0.21 16 1 0.06 -0.01 0.01 0.26 0.12 0.09 -0.23 0.27 0.11 17 6 0.02 -0.03 -0.01 -0.05 -0.05 -0.07 -0.01 -0.09 0.02 18 1 0.05 0.10 -0.11 0.07 0.17 0.12 0.07 0.11 0.13 19 1 -0.06 -0.02 0.06 0.12 -0.04 0.16 -0.15 -0.10 0.38 20 1 -0.04 0.07 0.00 0.15 0.20 -0.30 -0.13 0.09 0.06 21 6 0.03 -0.01 -0.02 -0.04 -0.01 -0.09 -0.03 -0.06 0.06 22 1 -0.01 -0.15 0.03 0.03 0.03 0.24 -0.05 -0.08 -0.14 23 1 -0.05 -0.03 0.05 0.00 -0.37 0.07 0.13 -0.10 -0.06 24 1 -0.05 0.07 -0.01 0.16 0.16 0.07 0.04 -0.39 -0.06 34 35 36 A A A Frequencies -- 1282.9778 1395.7872 1400.0323 Red. masses -- 1.6179 1.2073 1.2977 Frc consts -- 1.5691 1.3858 1.4986 IR Inten -- 7.5989 8.1606 19.5968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.19 -0.37 -0.25 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.04 0.33 -0.07 0.00 0.00 -0.01 0.00 0.01 -0.01 4 1 0.12 0.30 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 5 8 0.08 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.19 0.41 -0.22 -0.01 -0.01 0.01 0.01 0.00 0.00 8 1 0.12 -0.33 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 -0.03 -0.33 -0.12 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 -0.11 -0.18 -0.32 0.02 0.04 0.06 11 8 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 -0.01 12 6 0.00 0.01 0.02 0.04 -0.01 0.00 -0.02 -0.03 0.02 13 6 0.00 0.00 -0.01 0.10 -0.03 -0.01 -0.02 0.02 -0.01 14 1 -0.01 0.00 0.00 -0.33 0.21 0.23 0.05 -0.11 -0.01 15 1 0.01 0.00 0.01 -0.43 -0.03 0.05 0.09 0.02 0.03 16 1 0.02 0.00 0.00 -0.38 0.18 -0.10 0.07 -0.07 -0.01 17 6 0.00 0.00 0.00 0.01 0.03 -0.06 0.04 0.05 -0.09 18 1 0.00 0.01 -0.01 0.00 -0.14 0.22 0.00 -0.22 0.28 19 1 0.00 0.00 0.00 -0.04 0.01 0.27 -0.12 0.02 0.35 20 1 0.01 0.01 -0.01 -0.12 -0.19 0.13 -0.21 -0.25 0.22 21 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.11 -0.01 22 1 0.00 -0.01 0.01 0.04 0.13 0.00 -0.14 -0.37 0.05 23 1 -0.01 -0.01 0.01 0.00 0.10 -0.07 0.06 -0.39 0.18 24 1 0.00 0.01 0.00 0.03 0.12 0.07 0.04 -0.37 -0.18 37 38 39 A A A Frequencies -- 1420.7736 1439.1898 1468.9502 Red. masses -- 1.3237 1.3620 1.1156 Frc consts -- 1.5743 1.6621 1.4183 IR Inten -- 30.3876 21.6093 0.2217 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 0.02 -0.05 -0.02 2 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.23 0.24 0.26 3 1 0.00 0.01 0.01 0.00 0.01 0.01 0.02 0.37 0.16 4 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.16 0.34 0.04 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.02 7 1 -0.01 -0.01 0.01 0.02 0.03 -0.04 0.23 0.24 -0.20 8 1 0.01 -0.01 -0.01 -0.01 0.05 0.01 0.19 0.31 -0.02 9 1 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.37 -0.15 10 1 -0.11 -0.18 -0.32 0.17 0.27 0.49 -0.01 -0.02 -0.02 11 8 -0.02 0.02 0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 12 6 0.07 -0.04 -0.03 -0.11 0.03 0.02 0.00 0.00 0.00 13 6 0.03 0.00 0.01 0.10 -0.04 -0.03 0.00 0.01 0.00 14 1 -0.12 0.08 0.09 -0.24 0.15 0.17 -0.02 -0.06 0.04 15 1 -0.18 0.00 -0.05 -0.28 -0.05 0.08 0.04 0.00 0.01 16 1 -0.17 0.01 -0.06 -0.24 0.18 -0.06 -0.04 -0.03 -0.03 17 6 -0.05 -0.02 0.08 0.03 -0.03 0.02 0.00 0.00 -0.01 18 1 -0.04 0.14 -0.28 0.03 0.04 -0.05 0.04 0.09 0.05 19 1 0.19 -0.01 -0.26 -0.16 -0.01 -0.23 0.09 0.00 -0.01 20 1 0.28 0.09 -0.21 -0.05 0.27 -0.03 -0.06 -0.01 0.04 21 6 -0.02 0.10 0.01 0.04 0.02 -0.01 0.00 0.00 0.01 22 1 -0.15 -0.31 -0.04 0.00 -0.08 0.02 -0.02 -0.01 -0.08 23 1 0.20 -0.34 0.05 -0.15 -0.12 0.21 0.07 -0.01 -0.04 24 1 0.12 -0.31 -0.11 -0.18 -0.16 -0.15 -0.02 0.05 0.02 40 41 42 A A A Frequencies -- 1476.3732 1486.6203 1489.2645 Red. masses -- 1.0484 1.0467 1.0445 Frc consts -- 1.3464 1.3630 1.3649 IR Inten -- 0.0605 0.7796 0.1366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.03 -0.02 -0.02 2 1 0.01 0.02 0.05 -0.02 -0.04 -0.10 0.23 0.06 0.32 3 1 0.00 0.02 0.05 0.00 -0.01 -0.01 -0.02 -0.17 -0.02 4 1 -0.03 0.07 0.01 -0.02 -0.11 0.01 0.17 0.32 -0.06 5 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 7 1 0.05 0.04 -0.02 0.02 -0.09 0.16 -0.28 0.01 -0.25 8 1 0.02 0.04 0.00 0.10 -0.15 -0.05 -0.14 0.23 0.07 9 1 -0.01 0.07 0.00 0.00 0.01 -0.05 0.03 -0.25 -0.03 10 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.01 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.02 14 1 0.08 0.40 -0.24 -0.03 -0.17 0.10 0.11 -0.08 -0.08 15 1 -0.24 -0.02 -0.22 0.10 0.00 0.11 -0.03 -0.02 0.27 16 1 0.26 0.05 0.14 -0.11 0.00 -0.05 0.02 0.25 0.10 17 6 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.01 18 1 -0.06 -0.01 -0.23 0.11 0.35 0.00 -0.06 -0.12 -0.09 19 1 0.17 0.01 0.21 0.43 -0.01 0.10 -0.08 0.01 0.06 20 1 0.20 -0.31 -0.03 -0.07 -0.21 0.10 0.11 -0.05 -0.05 21 6 0.03 0.00 -0.02 0.03 0.00 0.02 0.01 0.00 0.02 22 1 0.10 0.17 0.18 0.02 0.17 -0.36 -0.02 0.04 -0.27 23 1 -0.31 0.00 0.24 -0.01 -0.20 0.13 0.10 -0.13 0.00 24 1 -0.15 -0.15 -0.14 -0.44 0.08 -0.12 -0.21 0.09 -0.03 43 44 45 A A A Frequencies -- 1490.0352 1498.1859 1501.1063 Red. masses -- 1.0422 1.1239 1.0648 Frc consts -- 1.3633 1.4863 1.4137 IR Inten -- 2.9689 2.9576 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.06 -0.01 -0.02 -0.04 0.00 2 1 0.29 -0.04 0.16 -0.38 0.22 0.13 0.02 0.16 0.36 3 1 -0.02 -0.24 0.16 0.05 0.42 -0.08 0.00 0.03 -0.25 4 1 -0.03 0.20 0.00 -0.01 0.13 -0.01 0.33 0.31 -0.11 5 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 6 6 0.01 0.00 0.02 0.02 0.07 0.00 0.00 0.02 -0.04 7 1 -0.28 -0.04 -0.14 -0.36 -0.29 0.20 0.21 -0.02 0.20 8 1 0.07 0.18 0.01 0.09 -0.22 -0.05 -0.19 -0.28 0.00 9 1 0.03 -0.20 -0.22 0.05 -0.39 -0.18 -0.03 0.09 0.32 10 1 0.00 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 13 6 0.01 0.02 0.02 0.00 -0.01 0.01 0.00 0.02 0.00 14 1 -0.14 0.02 0.13 0.02 0.14 -0.08 -0.10 -0.16 0.16 15 1 0.10 0.02 -0.29 -0.09 0.00 -0.09 0.17 0.02 -0.05 16 1 -0.07 -0.32 -0.15 0.10 0.00 0.04 -0.15 -0.17 -0.13 17 6 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.10 0.24 0.14 0.03 0.02 0.08 -0.03 -0.03 -0.08 19 1 0.21 -0.01 -0.06 -0.02 0.00 -0.07 -0.01 0.00 0.05 20 1 -0.16 0.03 0.09 -0.07 0.08 0.02 0.08 -0.05 -0.03 21 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 0.04 0.03 0.22 -0.01 -0.01 -0.02 0.05 0.07 0.14 23 1 -0.15 0.08 0.06 0.02 -0.01 -0.01 -0.14 0.04 0.08 24 1 0.10 -0.11 -0.02 -0.01 0.02 0.00 0.00 -0.08 -0.04 46 47 48 A A A Frequencies -- 1501.9043 1503.8868 1515.1233 Red. masses -- 1.0491 1.0614 1.1240 Frc consts -- 1.3943 1.4143 1.5202 IR Inten -- 16.4378 7.8845 2.6634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 2 1 0.33 -0.03 0.21 0.04 0.02 0.07 0.05 -0.02 0.01 3 1 -0.03 -0.25 0.24 -0.01 -0.08 -0.24 0.00 0.02 0.24 4 1 -0.09 0.26 0.01 0.26 0.01 -0.08 -0.21 0.09 0.06 5 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 -0.04 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.01 7 1 0.19 -0.14 0.39 0.12 0.09 -0.06 -0.03 -0.03 0.03 8 1 0.35 -0.33 -0.13 -0.18 0.02 0.05 -0.14 -0.09 0.02 9 1 -0.01 0.18 -0.18 -0.02 0.09 0.21 0.00 -0.11 0.14 10 1 0.00 0.01 0.01 0.01 0.02 0.01 0.08 0.13 0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 12 6 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.07 0.03 0.03 13 6 0.00 -0.01 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 14 1 0.08 0.08 -0.11 0.00 0.36 -0.14 -0.12 0.09 0.09 15 1 -0.11 -0.01 0.07 -0.19 0.00 -0.31 0.00 0.00 -0.19 16 1 0.09 0.14 0.09 0.22 -0.11 0.06 -0.03 -0.16 -0.08 17 6 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.00 18 1 0.01 -0.03 0.07 0.11 0.19 0.23 -0.06 -0.01 -0.29 19 1 -0.07 0.00 -0.07 0.10 -0.01 -0.13 0.11 0.00 0.25 20 1 -0.05 0.09 0.01 -0.23 0.14 0.10 0.20 -0.32 -0.03 21 6 -0.01 0.01 0.00 0.00 0.01 0.02 -0.01 -0.01 0.01 22 1 -0.03 -0.06 -0.04 -0.07 -0.08 -0.26 -0.11 -0.23 -0.16 23 1 0.08 -0.01 -0.06 0.22 -0.10 -0.11 0.30 0.03 -0.25 24 1 0.04 0.03 0.03 -0.06 0.14 0.05 0.16 0.18 0.15 49 50 51 A A A Frequencies -- 1519.9303 1524.5722 2995.8222 Red. masses -- 1.0776 1.0665 1.0358 Frc consts -- 1.4668 1.4605 5.4770 IR Inten -- 7.3749 10.3902 41.1422 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.00 -0.01 0.00 0.02 -0.01 -0.04 2 1 0.05 -0.04 -0.03 -0.02 0.02 0.04 0.10 0.20 -0.12 3 1 0.00 0.09 0.45 0.00 0.02 -0.04 -0.52 0.02 -0.03 4 1 -0.42 0.14 0.12 0.05 0.04 -0.01 0.21 -0.01 0.64 5 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.02 7 1 0.05 0.05 -0.03 0.00 0.01 -0.02 -0.06 0.10 0.07 8 1 -0.41 -0.14 0.09 -0.14 -0.03 0.03 -0.09 0.02 -0.32 9 1 -0.02 -0.12 0.42 0.00 -0.04 0.14 0.29 0.01 0.03 10 1 -0.04 -0.07 -0.12 0.02 0.04 0.07 0.00 0.00 0.00 11 8 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.02 -0.01 -0.04 -0.01 -0.03 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.04 -0.01 -0.04 0.15 -0.08 -0.10 0.00 0.00 0.00 15 1 0.00 0.00 0.02 -0.11 -0.03 0.35 0.00 0.00 0.00 16 1 0.02 0.02 0.02 0.00 0.36 0.13 0.00 0.00 0.00 17 6 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 18 1 0.04 0.02 0.17 0.12 0.36 0.03 -0.02 0.01 0.00 19 1 -0.06 0.00 -0.12 0.38 -0.01 0.00 0.00 -0.01 0.00 20 1 -0.12 0.17 0.03 -0.13 -0.12 0.13 0.00 0.00 0.00 21 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.04 0.12 -0.03 -0.02 -0.16 0.29 0.00 0.00 0.00 23 1 -0.09 -0.05 0.10 -0.01 0.18 -0.09 0.00 0.00 0.00 24 1 -0.14 -0.04 -0.07 0.33 -0.09 0.08 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3004.3498 3038.8110 3042.9174 Red. masses -- 1.0368 1.0350 1.0350 Frc consts -- 5.5135 5.6311 5.6465 IR Inten -- 54.1798 25.2230 27.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 0.10 -0.06 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.26 0.02 -0.01 0.02 0.00 0.00 -0.06 0.00 0.00 4 1 0.11 0.00 0.34 0.00 0.00 0.01 -0.01 0.00 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.19 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.18 -0.05 0.62 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.55 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.00 0.00 0.00 0.02 0.01 0.03 0.13 0.07 0.16 15 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.20 -0.01 16 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.06 0.07 -0.18 17 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.03 18 1 0.00 0.00 0.00 -0.30 0.11 0.04 0.46 -0.16 -0.07 19 1 0.00 0.00 0.00 0.00 -0.27 -0.02 0.00 0.43 0.02 20 1 0.00 0.00 0.00 0.17 0.09 0.23 -0.27 -0.14 -0.35 21 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.52 -0.16 -0.08 0.28 -0.09 -0.04 23 1 0.00 0.00 0.00 -0.29 -0.18 -0.37 -0.16 -0.09 -0.20 24 1 0.00 0.00 0.00 -0.14 -0.14 0.37 -0.08 -0.08 0.20 55 56 57 A A A Frequencies -- 3051.3988 3052.2333 3060.3106 Red. masses -- 1.0551 1.0807 1.1050 Frc consts -- 5.7880 5.9318 6.0975 IR Inten -- 72.8537 41.6535 14.2587 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.06 0.01 -0.04 0.03 0.00 0.02 2 1 0.02 0.02 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 3 1 -0.39 0.01 -0.01 0.58 -0.02 0.01 -0.32 0.01 -0.01 4 1 -0.08 0.01 -0.29 0.13 -0.01 0.44 -0.08 0.01 -0.25 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.07 0.00 -0.05 7 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.03 0.01 8 1 -0.03 0.01 -0.14 0.05 -0.02 0.21 0.15 -0.04 0.58 9 1 -0.16 -0.01 -0.01 0.27 0.01 0.02 0.68 0.02 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 14 1 -0.28 -0.15 -0.35 -0.18 -0.10 -0.22 0.00 0.00 0.00 15 1 0.00 0.45 0.01 0.00 0.29 0.01 0.00 0.00 0.00 16 1 -0.14 -0.16 0.39 -0.09 -0.10 0.25 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.12 -0.04 -0.02 0.12 -0.04 -0.02 -0.01 0.00 0.00 19 1 0.00 0.11 0.00 0.00 0.11 0.01 0.00 -0.02 0.00 20 1 -0.06 -0.03 -0.08 -0.07 -0.03 -0.09 0.02 0.01 0.03 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.12 -0.04 -0.02 0.09 -0.03 -0.01 0.00 0.00 0.00 23 1 -0.06 -0.04 -0.08 -0.05 -0.03 -0.06 0.00 0.00 0.00 24 1 -0.03 -0.04 0.09 -0.02 -0.02 0.06 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3109.5103 3116.4580 3125.0552 Red. masses -- 1.1017 1.1011 1.1031 Frc consts -- 6.2763 6.3008 6.3474 IR Inten -- 4.7176 60.9942 4.6516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 8 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 0.01 -0.01 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 14 1 0.01 0.01 0.02 0.08 0.04 0.09 -0.14 -0.07 -0.17 15 1 0.00 0.04 0.00 0.00 0.07 0.00 0.01 -0.32 -0.01 16 1 0.00 0.00 -0.01 -0.03 -0.03 0.07 -0.02 -0.02 0.07 17 6 -0.04 0.01 -0.02 0.07 -0.02 0.03 0.00 -0.07 -0.03 18 1 0.34 -0.12 -0.06 -0.59 0.21 0.11 -0.22 0.06 0.03 19 1 -0.01 -0.07 -0.01 0.02 0.15 0.01 0.00 0.72 0.03 20 1 0.18 0.10 0.25 -0.30 -0.17 -0.42 0.24 0.11 0.32 21 6 0.08 0.01 0.02 0.04 0.00 0.01 0.00 0.00 0.03 22 1 -0.59 0.20 0.10 -0.33 0.11 0.05 0.05 -0.02 0.00 23 1 -0.32 -0.21 -0.43 -0.18 -0.12 -0.24 -0.09 -0.06 -0.11 24 1 -0.03 -0.05 0.13 -0.02 -0.03 0.07 0.08 0.09 -0.22 61 62 63 A A A Frequencies -- 3126.7110 3131.7822 3132.5638 Red. masses -- 1.1025 1.1023 1.1022 Frc consts -- 6.3506 6.3701 6.3724 IR Inten -- 5.7011 43.5358 46.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 8 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 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.05 -0.03 -0.08 0.00 0.00 0.02 -0.07 14 1 0.29 0.15 0.34 0.24 0.11 0.30 0.27 0.14 0.30 15 1 0.00 0.12 -0.01 -0.02 0.71 0.02 0.00 -0.21 -0.02 16 1 -0.13 -0.14 0.33 0.09 0.09 -0.26 -0.22 -0.23 0.58 17 6 -0.01 0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.01 -0.01 18 1 0.09 -0.03 -0.01 -0.08 0.02 0.01 0.02 -0.01 0.00 19 1 0.00 -0.11 0.00 0.00 0.37 0.01 0.00 0.12 0.00 20 1 -0.01 0.00 0.00 0.15 0.07 0.20 0.08 0.04 0.11 21 6 -0.02 0.00 0.07 0.00 0.00 -0.02 0.01 0.00 -0.05 22 1 0.21 -0.07 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.01 23 1 -0.18 -0.11 -0.22 0.07 0.05 0.09 0.17 0.11 0.20 24 1 0.22 0.24 -0.58 -0.04 -0.04 0.10 -0.15 -0.17 0.39 64 65 66 A A A Frequencies -- 3142.3769 3150.1159 3729.0835 Red. masses -- 1.0984 1.0989 1.0671 Frc consts -- 6.3905 6.4250 8.7426 IR Inten -- 18.3925 12.7745 411.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.37 0.76 -0.45 -0.03 -0.07 0.04 0.00 0.00 0.00 3 1 0.20 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 4 1 -0.07 0.00 -0.16 0.01 0.00 0.01 0.00 0.00 -0.01 5 8 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 0.05 -0.06 -0.05 0.00 0.00 0.00 7 1 -0.03 0.06 0.04 -0.40 0.71 0.50 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.06 -0.02 0.16 0.00 0.00 -0.01 9 1 -0.02 0.00 0.00 -0.20 -0.01 -0.03 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.95 -0.27 -0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 120.11503 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 581.525851928.613812076.77555 X 0.99999 0.00289 -0.00455 Y -0.00306 0.99934 -0.03624 Z 0.00445 0.03625 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14894 0.04491 0.04171 Rotational constants (GHZ): 3.10346 0.93577 0.86901 Zero-point vibrational energy 573530.1 (Joules/Mol) 137.07700 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.10 77.08 95.82 125.66 133.89 (Kelvin) 194.63 292.27 311.85 373.83 392.71 415.48 501.70 508.24 611.15 615.22 684.29 694.63 943.67 1098.11 1321.79 1343.38 1382.63 1387.79 1389.63 1504.67 1515.40 1634.20 1688.68 1736.35 1744.50 1760.91 1813.25 1822.87 1845.92 2008.22 2014.33 2044.17 2070.67 2113.49 2124.17 2138.91 2142.72 2143.83 2155.55 2159.75 2160.90 2163.75 2179.92 2186.84 2193.52 4310.31 4322.58 4372.17 4378.07 4390.28 4391.48 4403.10 4473.89 4483.88 4496.25 4498.63 4505.93 4507.06 4521.17 4532.31 5365.31 Zero-point correction= 0.218446 (Hartree/Particle) Thermal correction to Energy= 0.230903 Thermal correction to Enthalpy= 0.231847 Thermal correction to Gibbs Free Energy= 0.179318 Sum of electronic and zero-point Energies= -388.526820 Sum of electronic and thermal Energies= -388.514363 Sum of electronic and thermal Enthalpies= -388.513419 Sum of electronic and thermal Free Energies= -388.565948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.894 42.434 110.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.234 Vibrational 143.116 36.472 41.058 Vibration 1 0.594 1.984 5.787 Vibration 2 0.596 1.976 4.681 Vibration 3 0.598 1.970 4.251 Vibration 4 0.601 1.958 3.719 Vibration 5 0.602 1.954 3.595 Vibration 6 0.613 1.918 2.870 Vibration 7 0.639 1.835 2.104 Vibration 8 0.646 1.816 1.986 Vibration 9 0.668 1.746 1.663 Vibration 10 0.676 1.723 1.577 Vibration 11 0.685 1.695 1.481 Vibration 12 0.726 1.578 1.172 Vibration 13 0.729 1.569 1.152 Vibration 14 0.787 1.416 0.876 Vibration 15 0.789 1.410 0.867 Vibration 16 0.832 1.304 0.722 Vibration 17 0.839 1.288 0.703 Q Log10(Q) Ln(Q) Total Bot 0.330806D-82 -82.480426 -189.918200 Total V=0 0.994464D+18 17.997589 41.440981 Vib (Bot) 0.117024D-95 -95.931726 -220.890962 Vib (Bot) 1 0.675517D+01 0.829636 1.910308 Vib (Bot) 2 0.385716D+01 0.586267 1.349930 Vib (Bot) 3 0.309826D+01 0.491118 1.130840 Vib (Bot) 4 0.235523D+01 0.372033 0.856638 Vib (Bot) 5 0.220825D+01 0.344047 0.792199 Vib (Bot) 6 0.150499D+01 0.177535 0.408789 Vib (Bot) 7 0.980391D+00 -0.008601 -0.019804 Vib (Bot) 8 0.913843D+00 -0.039128 -0.090096 Vib (Bot) 9 0.747609D+00 -0.126325 -0.290875 Vib (Bot) 10 0.706994D+00 -0.150585 -0.346734 Vib (Bot) 11 0.662669D+00 -0.178703 -0.411480 Vib (Bot) 12 0.529550D+00 -0.276093 -0.635727 Vib (Bot) 13 0.521198D+00 -0.282997 -0.651625 Vib (Bot) 14 0.411862D+00 -0.385248 -0.887067 Vib (Bot) 15 0.408239D+00 -0.389085 -0.895902 Vib (Bot) 16 0.352974D+00 -0.452257 -1.041361 Vib (Bot) 17 0.345584D+00 -0.461447 -1.062521 Vib (V=0) 0.351795D+05 4.546290 10.468219 Vib (V=0) 1 0.727365D+01 0.861752 1.984258 Vib (V=0) 2 0.438943D+01 0.642408 1.479199 Vib (V=0) 3 0.363835D+01 0.560904 1.291529 Vib (V=0) 4 0.290772D+01 0.463552 1.067368 Vib (V=0) 5 0.276414D+01 0.441561 1.016731 Vib (V=0) 6 0.208588D+01 0.319289 0.735189 Vib (V=0) 7 0.160053D+01 0.204264 0.470335 Vib (V=0) 8 0.154169D+01 0.187996 0.432876 Vib (V=0) 9 0.139940D+01 0.145942 0.336043 Vib (V=0) 10 0.136593D+01 0.135429 0.311838 Vib (V=0) 11 0.133014D+01 0.123897 0.285283 Vib (V=0) 12 0.122830D+01 0.089305 0.205632 Vib (V=0) 13 0.122225D+01 0.087161 0.200695 Vib (V=0) 14 0.114779D+01 0.059862 0.137837 Vib (V=0) 15 0.114549D+01 0.058992 0.135834 Vib (V=0) 16 0.111204D+01 0.046120 0.106195 Vib (V=0) 17 0.110781D+01 0.044464 0.102381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517430D+08 7.713851 17.761799 Rotational 0.546322D+06 5.737448 13.210963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000111 0.000000039 -0.000000633 2 1 0.000000126 -0.000000106 -0.000000829 3 1 0.000000037 0.000000184 -0.000000638 4 1 -0.000000034 0.000000506 -0.000000510 5 8 0.000000037 -0.000000085 -0.000000091 6 6 -0.000000052 0.000000098 0.000000341 7 1 -0.000000072 -0.000000161 0.000000634 8 1 -0.000000110 0.000000446 0.000000348 9 1 -0.000000051 0.000000090 0.000000274 10 1 0.000000029 -0.000000415 0.000000071 11 8 0.000000041 -0.000000493 0.000000224 12 6 0.000000030 -0.000000105 0.000000179 13 6 -0.000000003 -0.000000285 0.000000339 14 1 -0.000000019 -0.000000045 0.000000276 15 1 -0.000000055 -0.000000314 0.000000757 16 1 0.000000074 -0.000000667 0.000000252 17 6 -0.000000090 0.000000376 0.000000265 18 1 -0.000000076 0.000000474 0.000000098 19 1 -0.000000148 0.000000371 0.000000668 20 1 -0.000000136 0.000000631 0.000000196 21 6 0.000000045 -0.000000130 -0.000000454 22 1 0.000000125 -0.000000035 -0.000000635 23 1 0.000000044 0.000000124 -0.000000574 24 1 0.000000150 -0.000000496 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000829 RMS 0.000000337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000108 RMS 0.000000028 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00088 0.00178 0.00219 0.00305 0.00338 Eigenvalues --- 0.00354 0.00587 0.00695 0.01106 0.02009 Eigenvalues --- 0.02209 0.03675 0.04342 0.04417 0.04450 Eigenvalues --- 0.04573 0.04592 0.04644 0.04705 0.06299 Eigenvalues --- 0.06350 0.06368 0.06416 0.06669 0.07046 Eigenvalues --- 0.12034 0.12062 0.12275 0.12472 0.12658 Eigenvalues --- 0.12906 0.13871 0.13899 0.14684 0.14749 Eigenvalues --- 0.14955 0.15127 0.17904 0.18126 0.18231 Eigenvalues --- 0.18848 0.19143 0.19871 0.23480 0.27527 Eigenvalues --- 0.28290 0.30440 0.32247 0.32417 0.32640 Eigenvalues --- 0.32768 0.33622 0.33838 0.33861 0.34064 Eigenvalues --- 0.34125 0.34147 0.34477 0.34584 0.34636 Eigenvalues --- 0.34694 0.34810 0.39559 0.39784 0.40510 Eigenvalues --- 0.52069 Angle between quadratic step and forces= 63.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 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 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R2 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R3 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R4 2.65547 0.00000 0.00000 0.00000 0.00000 2.65547 R5 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R6 3.60565 0.00000 0.00000 0.00000 0.00000 3.60565 R7 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R9 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R10 1.82611 0.00000 0.00000 0.00000 0.00000 1.82611 R11 2.68421 0.00000 0.00000 0.00000 0.00000 2.68421 R12 2.87595 0.00000 0.00000 0.00000 0.00000 2.87595 R13 2.88981 0.00000 0.00000 0.00000 0.00000 2.88981 R14 2.88896 0.00000 0.00000 0.00000 0.00000 2.88896 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R16 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R17 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R18 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R21 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R22 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A1 1.90481 0.00000 0.00000 0.00000 0.00000 1.90481 A2 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A3 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A4 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A5 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A6 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A7 1.97150 0.00000 0.00000 0.00000 0.00000 1.97150 A8 2.13986 0.00000 0.00000 0.00000 0.00000 2.13985 A9 1.89217 0.00000 0.00000 0.00002 0.00002 1.89219 A10 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A11 1.94008 0.00000 0.00000 0.00000 0.00000 1.94008 A12 1.93562 0.00000 0.00000 0.00000 0.00000 1.93562 A13 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A14 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A15 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A17 1.84627 0.00000 0.00000 0.00000 0.00000 1.84627 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A19 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A20 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A21 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A22 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A23 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A24 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A25 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A26 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A27 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A28 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A29 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A30 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A31 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A32 1.89208 0.00000 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File lengths (MBytes): RWF= 698 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 1 02:15:03 2015.