Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496723/Gau-76011.inp" -scrdir="/scratch/9496723/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 76016. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r009-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 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; 1/14=-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; 1/14=-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; ---- M009 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.03434 -2.27198 -0.22283 6 -2.49399 -1.34404 -0.57608 1 -2.47933 -1.34241 -1.6716 1 -3.5442 -1.33778 -0.25889 6 -1.7476 -0.12763 -0.00742 6 -0.26599 -0.18535 -0.42919 1 -0.21942 -0.12948 -1.52507 1 0.12268 -1.16894 -0.14348 6 0.63102 0.90007 0.18272 1 0.56932 0.85947 1.27489 1 0.29088 1.89948 -0.11553 6 2.08477 0.79422 -0.24941 1 2.20594 0.74375 -1.33623 1 2.69581 1.61083 0.14638 6 -2.43424 1.17476 -0.45037 1 -2.4019 1.28985 -1.53968 1 -1.96083 2.04731 0.00759 1 -3.48895 1.17097 -0.14978 8 -1.73475 -0.20074 1.43381 1 -2.64688 -0.22555 1.75294 8 2.63706 -0.44908 0.29689 8 3.87862 -0.65239 -0.11072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0971 estimate D2E/DX2 ! ! R4 R(2,5) 1.5363 estimate D2E/DX2 ! ! R5 R(5,6) 1.5416 estimate D2E/DX2 ! ! R6 R(5,15) 1.5375 estimate D2E/DX2 ! ! R7 R(5,19) 1.4431 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.0955 estimate D2E/DX2 ! ! R10 R(6,9) 1.5353 estimate D2E/DX2 ! ! R11 R(9,10) 1.0947 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5203 estimate D2E/DX2 ! ! R14 R(12,13) 1.0947 estimate D2E/DX2 ! ! R15 R(12,14) 1.094 estimate D2E/DX2 ! ! R16 R(12,21) 1.466 estimate D2E/DX2 ! ! R17 R(15,16) 1.0958 estimate D2E/DX2 ! ! R18 R(15,17) 1.0933 estimate D2E/DX2 ! ! R19 R(15,18) 1.0967 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5703 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2787 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3594 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5714 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.251 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7048 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6355 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3097 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.505 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.465 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.2353 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5484 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1711 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.6527 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.2155 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9085 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.691 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8754 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.7855 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.7659 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.339 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.7122 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.5668 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.4172 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.0319 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2888 estimate D2E/DX2 ! ! A27 A(9,12,21) 108.2617 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.3755 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.8072 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.7265 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.233 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2237 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.341 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6502 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5294 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7213 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8201 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6659 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.293 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.3288 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.6914 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.2901 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.0881 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.2745 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.1539 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.4679 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.1695 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 62.4959 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -52.6983 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -174.374 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -60.6187 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -175.813 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 62.5114 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -179.8206 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 64.9852 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -56.6904 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.052 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.6875 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.2007 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.6842 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.5763 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.9369 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.3366 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.0761 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.4107 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.6438 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -176.4155 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.4554 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.4918 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -61.1048 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.3698 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 178.8107 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.2141 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.3113 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.5212 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 177.8821 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.3567 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 52.1396 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 176.463 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -65.9691 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 175.1382 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.5383 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 57.0295 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -69.8449 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 54.4786 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 172.0464 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 175.9428 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 53.934 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -62.9795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.034341 -2.271979 -0.222829 2 6 0 -2.493988 -1.344036 -0.576083 3 1 0 -2.479330 -1.342412 -1.671600 4 1 0 -3.544203 -1.337782 -0.258892 5 6 0 -1.747601 -0.127633 -0.007418 6 6 0 -0.265993 -0.185345 -0.429186 7 1 0 -0.219415 -0.129484 -1.525069 8 1 0 0.122677 -1.168936 -0.143479 9 6 0 0.631021 0.900066 0.182723 10 1 0 0.569324 0.859468 1.274887 11 1 0 0.290884 1.899478 -0.115529 12 6 0 2.084769 0.794218 -0.249411 13 1 0 2.205942 0.743749 -1.336232 14 1 0 2.695805 1.610826 0.146378 15 6 0 -2.434243 1.174757 -0.450370 16 1 0 -2.401895 1.289849 -1.539678 17 1 0 -1.960833 2.047314 0.007588 18 1 0 -3.488951 1.170972 -0.149782 19 8 0 -1.734751 -0.200735 1.433805 20 1 0 -2.646884 -0.225552 1.752937 21 8 0 2.637063 -0.449084 0.296891 22 8 0 3.878617 -0.652391 -0.110724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094140 0.000000 3 H 1.777933 1.095616 0.000000 4 H 1.775868 1.097087 1.769101 0.000000 5 C 2.174130 1.536265 2.186462 2.180706 0.000000 6 C 2.742933 2.515573 2.789491 3.479048 1.541552 7 H 3.095169 2.747616 2.569023 3.757313 2.153746 8 H 2.423990 2.657958 3.022530 3.672579 2.144939 9 C 4.162991 3.921411 4.259285 4.757676 2.598107 10 H 4.339146 4.203023 4.777484 4.909327 2.826096 11 H 4.776949 4.299768 4.539305 5.020787 2.876854 12 C 5.135108 5.063977 5.236297 6.019206 3.949105 13 H 5.321117 5.198655 5.139680 6.209477 4.260934 14 H 6.130805 6.015572 6.229661 6.913482 4.773861 15 C 3.477310 2.522636 2.798138 2.753457 1.537499 16 H 3.815207 2.806127 2.636702 3.138427 2.187505 17 H 4.326059 3.482267 3.818213 3.746591 2.185426 18 H 3.738334 2.738056 3.106825 2.511733 2.176911 19 O 2.669128 2.433768 3.391366 2.726209 1.443133 20 H 2.909764 2.588188 3.605954 2.467730 1.979179 21 O 5.041336 5.281165 5.554320 6.269508 4.406951 22 O 6.131778 6.426899 6.583005 7.455868 5.651581 6 7 8 9 10 6 C 0.000000 7 H 1.098294 0.000000 8 H 1.095511 1.762464 0.000000 9 C 1.535312 2.167895 2.155363 0.000000 10 H 2.166392 3.072440 2.515090 1.094658 0.000000 11 H 2.180592 2.522676 3.073148 1.097029 1.758524 12 C 2.553027 2.791020 2.777589 1.520305 2.150422 13 H 2.792205 2.584676 3.069367 2.193635 3.083805 14 H 3.511375 3.784299 3.798958 2.183995 2.521903 15 C 2.559616 2.785944 3.482085 3.141991 3.478122 16 H 2.823379 2.603447 3.790575 3.509583 4.115233 17 H 2.836903 3.181198 3.835114 2.839816 3.068993 18 H 3.507866 3.777892 4.303378 4.142236 4.312344 19 O 2.372387 3.325095 2.622075 2.893760 2.541269 20 H 3.229848 4.080093 3.486665 3.804898 3.427797 21 O 3.004077 3.403109 2.652216 2.420216 2.635209 22 O 4.182982 4.366654 3.791435 3.611525 3.893206 11 12 13 14 15 11 H 0.000000 12 C 2.111290 0.000000 13 H 2.548190 1.094719 0.000000 14 H 2.436301 1.094012 1.786035 0.000000 15 C 2.839658 4.539456 4.743610 5.183016 0.000000 16 H 3.106591 4.694741 4.644543 5.378881 1.095849 17 H 2.259921 4.243017 4.568057 4.679109 1.093251 18 H 3.849552 5.587327 5.832837 6.207446 1.096712 19 O 3.303714 4.290907 4.908586 4.956717 2.435443 20 H 4.078897 5.238117 5.833732 5.873469 2.619283 21 O 3.345204 1.466040 2.067802 2.066237 5.377118 22 O 4.402714 2.308636 2.499784 2.566573 6.580732 16 17 18 19 20 16 H 0.000000 17 H 1.778292 0.000000 18 H 1.768512 1.768583 0.000000 19 O 3.392421 2.671878 2.732498 0.000000 20 H 3.632874 2.946664 2.505932 0.966668 0.000000 21 O 5.638082 5.239880 6.352334 4.524048 5.485447 22 O 6.727484 6.434406 7.589943 5.839475 6.799823 21 22 21 O 0.000000 22 O 1.322475 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.034341 -2.271979 -0.222829 2 6 0 -2.493988 -1.344036 -0.576083 3 1 0 -2.479330 -1.342412 -1.671600 4 1 0 -3.544203 -1.337782 -0.258892 5 6 0 -1.747601 -0.127633 -0.007418 6 6 0 -0.265993 -0.185345 -0.429186 7 1 0 -0.219415 -0.129484 -1.525069 8 1 0 0.122677 -1.168936 -0.143479 9 6 0 0.631021 0.900066 0.182723 10 1 0 0.569324 0.859468 1.274887 11 1 0 0.290884 1.899478 -0.115529 12 6 0 2.084769 0.794218 -0.249411 13 1 0 2.205942 0.743749 -1.336232 14 1 0 2.695805 1.610826 0.146378 15 6 0 -2.434243 1.174757 -0.450370 16 1 0 -2.401895 1.289849 -1.539678 17 1 0 -1.960833 2.047314 0.007588 18 1 0 -3.488951 1.170972 -0.149782 19 8 0 -1.734751 -0.200735 1.433805 20 1 0 -2.646884 -0.225552 1.752937 21 8 0 2.637063 -0.449084 0.296891 22 8 0 3.878617 -0.652391 -0.110724 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3660918 0.6630381 0.6352287 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 478.9148662806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 478.9007781053 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044025865 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36811 -19.31957 -19.25560 -10.35683 -10.35127 Alpha occ. eigenvalues -- -10.29834 -10.29153 -10.28500 -10.28330 -1.28779 Alpha occ. eigenvalues -- -1.12691 -0.98433 -0.90826 -0.85940 -0.79819 Alpha occ. eigenvalues -- -0.78485 -0.71028 -0.66972 -0.61213 -0.60773 Alpha occ. eigenvalues -- -0.58637 -0.56825 -0.55003 -0.54165 -0.51756 Alpha occ. eigenvalues -- -0.51072 -0.49097 -0.48589 -0.47371 -0.45400 Alpha occ. eigenvalues -- -0.44219 -0.43349 -0.42780 -0.40469 -0.36703 Alpha occ. eigenvalues -- -0.36578 -0.36276 Alpha virt. eigenvalues -- 0.02462 0.03217 0.03587 0.04138 0.05083 Alpha virt. eigenvalues -- 0.05237 0.05644 0.05874 0.06318 0.07437 Alpha virt. eigenvalues -- 0.07732 0.08318 0.08526 0.10013 0.10779 Alpha virt. eigenvalues -- 0.11284 0.11482 0.11904 0.12322 0.12446 Alpha virt. eigenvalues -- 0.12753 0.13109 0.13569 0.13702 0.14006 Alpha virt. eigenvalues -- 0.14561 0.14758 0.15588 0.15845 0.16120 Alpha virt. eigenvalues -- 0.17068 0.17613 0.18185 0.18322 0.18737 Alpha virt. eigenvalues -- 0.20144 0.20166 0.20707 0.20992 0.21930 Alpha virt. eigenvalues -- 0.22224 0.22435 0.22997 0.23369 0.23496 Alpha virt. eigenvalues -- 0.23766 0.24539 0.24956 0.25220 0.25298 Alpha virt. eigenvalues -- 0.25869 0.26557 0.27194 0.28167 0.28410 Alpha virt. eigenvalues -- 0.29112 0.29585 0.29988 0.30376 0.30522 Alpha virt. eigenvalues -- 0.31267 0.31501 0.32173 0.32409 0.33519 Alpha virt. eigenvalues -- 0.34032 0.34480 0.34647 0.34923 0.35623 Alpha virt. eigenvalues -- 0.36302 0.36548 0.36715 0.37484 0.37704 Alpha virt. eigenvalues -- 0.38328 0.38641 0.38964 0.39272 0.39612 Alpha virt. eigenvalues -- 0.40008 0.40527 0.41060 0.41208 0.41518 Alpha virt. eigenvalues -- 0.41743 0.42155 0.42933 0.43292 0.43479 Alpha virt. eigenvalues -- 0.44042 0.44250 0.45100 0.45384 0.45892 Alpha virt. eigenvalues -- 0.46444 0.46716 0.47169 0.47657 0.48260 Alpha virt. eigenvalues -- 0.48990 0.49096 0.49418 0.49561 0.50530 Alpha virt. eigenvalues -- 0.50998 0.51588 0.52266 0.53027 0.53224 Alpha virt. eigenvalues -- 0.53592 0.53924 0.54981 0.55484 0.56574 Alpha virt. eigenvalues -- 0.56689 0.57108 0.58018 0.58172 0.58935 Alpha virt. eigenvalues -- 0.59163 0.59623 0.60172 0.61138 0.61675 Alpha virt. eigenvalues -- 0.62044 0.62642 0.63162 0.63476 0.65010 Alpha virt. eigenvalues -- 0.65420 0.65724 0.65938 0.67585 0.67853 Alpha virt. eigenvalues -- 0.68883 0.69556 0.69740 0.70584 0.71842 Alpha virt. eigenvalues -- 0.72059 0.72684 0.73512 0.73925 0.74685 Alpha virt. eigenvalues -- 0.75681 0.75758 0.76162 0.76429 0.77571 Alpha virt. eigenvalues -- 0.78129 0.78725 0.79040 0.79725 0.80373 Alpha virt. eigenvalues -- 0.81081 0.81374 0.81889 0.82235 0.83392 Alpha virt. eigenvalues -- 0.83926 0.84033 0.84309 0.85073 0.86557 Alpha virt. eigenvalues -- 0.86747 0.87162 0.87713 0.87986 0.88561 Alpha virt. eigenvalues -- 0.89285 0.89914 0.90087 0.90425 0.91068 Alpha virt. eigenvalues -- 0.92051 0.92493 0.93050 0.93706 0.94817 Alpha virt. eigenvalues -- 0.95342 0.95717 0.96383 0.96687 0.97772 Alpha virt. eigenvalues -- 0.98061 0.99069 0.99259 0.99955 1.01101 Alpha virt. eigenvalues -- 1.01267 1.01811 1.02526 1.02835 1.03732 Alpha virt. eigenvalues -- 1.04501 1.04612 1.05172 1.05591 1.06102 Alpha virt. eigenvalues -- 1.06531 1.08161 1.08636 1.08834 1.09243 Alpha virt. eigenvalues -- 1.09701 1.11082 1.11839 1.12033 1.12352 Alpha virt. eigenvalues -- 1.13258 1.13493 1.14025 1.14539 1.15033 Alpha virt. eigenvalues -- 1.15703 1.16340 1.17416 1.17993 1.19093 Alpha virt. eigenvalues -- 1.19887 1.20344 1.20608 1.22011 1.22374 Alpha virt. eigenvalues -- 1.23075 1.24099 1.25113 1.26052 1.26586 Alpha virt. eigenvalues -- 1.27272 1.27758 1.28934 1.29474 1.30822 Alpha virt. eigenvalues -- 1.31370 1.31998 1.32716 1.33272 1.34114 Alpha virt. eigenvalues -- 1.34482 1.35058 1.36511 1.37545 1.37652 Alpha virt. eigenvalues -- 1.38555 1.39338 1.40059 1.41220 1.41666 Alpha virt. eigenvalues -- 1.42186 1.43451 1.44463 1.45003 1.45200 Alpha virt. eigenvalues -- 1.45950 1.46938 1.47623 1.47852 1.48891 Alpha virt. eigenvalues -- 1.49503 1.50280 1.50951 1.51774 1.52193 Alpha virt. eigenvalues -- 1.52994 1.53375 1.54420 1.55289 1.55588 Alpha virt. eigenvalues -- 1.56333 1.57306 1.57924 1.58164 1.59110 Alpha virt. eigenvalues -- 1.59758 1.60076 1.60548 1.61195 1.61896 Alpha virt. eigenvalues -- 1.62734 1.63634 1.63947 1.64311 1.64988 Alpha virt. eigenvalues -- 1.65256 1.66235 1.66437 1.66831 1.67844 Alpha virt. eigenvalues -- 1.68585 1.69521 1.70317 1.70828 1.72189 Alpha virt. eigenvalues -- 1.72658 1.73343 1.74299 1.75245 1.75698 Alpha virt. eigenvalues -- 1.76361 1.77090 1.77702 1.78482 1.79457 Alpha virt. eigenvalues -- 1.80633 1.80707 1.82336 1.82797 1.83043 Alpha virt. eigenvalues -- 1.83304 1.84641 1.86041 1.86675 1.86778 Alpha virt. eigenvalues -- 1.88244 1.89411 1.89710 1.91128 1.92020 Alpha virt. eigenvalues -- 1.92640 1.93493 1.94638 1.95510 1.96550 Alpha virt. eigenvalues -- 1.97153 1.97442 1.98599 1.99255 2.00560 Alpha virt. eigenvalues -- 2.01517 2.02117 2.02515 2.03429 2.04932 Alpha virt. eigenvalues -- 2.05838 2.06417 2.08304 2.08513 2.09449 Alpha virt. eigenvalues -- 2.09974 2.10778 2.11554 2.12249 2.12671 Alpha virt. eigenvalues -- 2.13360 2.14364 2.15274 2.16314 2.17658 Alpha virt. eigenvalues -- 2.17968 2.18410 2.19137 2.21247 2.21394 Alpha virt. eigenvalues -- 2.22086 2.23572 2.24300 2.26551 2.27401 Alpha virt. eigenvalues -- 2.28740 2.29279 2.30845 2.31546 2.33342 Alpha virt. eigenvalues -- 2.34473 2.35332 2.36248 2.37064 2.37495 Alpha virt. eigenvalues -- 2.38517 2.40471 2.41069 2.43082 2.44461 Alpha virt. eigenvalues -- 2.47386 2.47950 2.49583 2.50865 2.51847 Alpha virt. eigenvalues -- 2.52667 2.54755 2.56441 2.57421 2.59179 Alpha virt. eigenvalues -- 2.60480 2.61614 2.63509 2.66844 2.68196 Alpha virt. eigenvalues -- 2.68917 2.71570 2.72017 2.73567 2.77509 Alpha virt. eigenvalues -- 2.78508 2.80523 2.82034 2.82800 2.83882 Alpha virt. eigenvalues -- 2.87078 2.89939 2.93951 2.95540 2.96904 Alpha virt. eigenvalues -- 2.98848 2.99878 3.04006 3.05057 3.05212 Alpha virt. eigenvalues -- 3.07478 3.10083 3.12379 3.16987 3.19500 Alpha virt. eigenvalues -- 3.20345 3.22407 3.23988 3.24869 3.26396 Alpha virt. eigenvalues -- 3.29284 3.30398 3.32013 3.33563 3.34524 Alpha virt. eigenvalues -- 3.35541 3.37023 3.38660 3.40438 3.41474 Alpha virt. eigenvalues -- 3.42639 3.42674 3.43244 3.45791 3.46671 Alpha virt. eigenvalues -- 3.49361 3.49388 3.50254 3.51170 3.52564 Alpha virt. eigenvalues -- 3.52939 3.54506 3.54874 3.56479 3.56974 Alpha virt. eigenvalues -- 3.58607 3.59275 3.60277 3.62134 3.63044 Alpha virt. eigenvalues -- 3.63919 3.64848 3.66225 3.67015 3.67600 Alpha virt. eigenvalues -- 3.68875 3.70263 3.70779 3.71957 3.72817 Alpha virt. eigenvalues -- 3.74180 3.74841 3.76096 3.77483 3.79446 Alpha virt. eigenvalues -- 3.80011 3.80592 3.81256 3.82782 3.83449 Alpha virt. eigenvalues -- 3.84127 3.84248 3.85234 3.87695 3.89477 Alpha virt. eigenvalues -- 3.90354 3.91425 3.92766 3.93978 3.96130 Alpha virt. eigenvalues -- 3.96884 3.98290 3.99178 3.99775 4.00481 Alpha virt. eigenvalues -- 4.02443 4.03689 4.03930 4.05342 4.05965 Alpha virt. eigenvalues -- 4.07422 4.08476 4.09486 4.10299 4.11204 Alpha virt. eigenvalues -- 4.12288 4.14260 4.14871 4.16502 4.17332 Alpha virt. eigenvalues -- 4.17793 4.20791 4.22862 4.24857 4.25613 Alpha virt. eigenvalues -- 4.26130 4.26615 4.29874 4.30656 4.31141 Alpha virt. eigenvalues -- 4.33264 4.34536 4.35774 4.37545 4.40090 Alpha virt. eigenvalues -- 4.40644 4.42813 4.43861 4.44080 4.44822 Alpha virt. eigenvalues -- 4.46186 4.49162 4.49676 4.50369 4.52843 Alpha virt. eigenvalues -- 4.53597 4.54277 4.55289 4.56676 4.59720 Alpha virt. eigenvalues -- 4.60179 4.60311 4.60609 4.62715 4.64046 Alpha virt. eigenvalues -- 4.65051 4.66276 4.68164 4.68394 4.69928 Alpha virt. eigenvalues -- 4.72041 4.73123 4.75607 4.76972 4.77162 Alpha virt. eigenvalues -- 4.79032 4.81284 4.83767 4.84576 4.86196 Alpha virt. eigenvalues -- 4.87926 4.88475 4.88911 4.90351 4.92669 Alpha virt. eigenvalues -- 4.94546 4.95782 4.99041 4.99775 5.01460 Alpha virt. eigenvalues -- 5.02797 5.05636 5.06214 5.07441 5.08457 Alpha virt. eigenvalues -- 5.09533 5.10571 5.12042 5.12923 5.15222 Alpha virt. eigenvalues -- 5.15588 5.16831 5.17731 5.19094 5.22384 Alpha virt. eigenvalues -- 5.23707 5.24599 5.24894 5.25006 5.28529 Alpha virt. eigenvalues -- 5.28911 5.30548 5.31800 5.33352 5.35671 Alpha virt. eigenvalues -- 5.36525 5.37458 5.40299 5.43536 5.44466 Alpha virt. eigenvalues -- 5.45921 5.46694 5.48911 5.49855 5.52479 Alpha virt. eigenvalues -- 5.53155 5.57014 5.57377 5.60599 5.62785 Alpha virt. eigenvalues -- 5.65581 5.66310 5.67020 5.72077 5.75716 Alpha virt. eigenvalues -- 5.77021 5.80800 5.81155 5.85615 5.88253 Alpha virt. eigenvalues -- 5.89670 5.90572 5.93987 5.94854 5.96310 Alpha virt. eigenvalues -- 5.97418 5.99704 6.01656 6.03781 6.05814 Alpha virt. eigenvalues -- 6.09881 6.13239 6.17391 6.19506 6.20000 Alpha virt. eigenvalues -- 6.23092 6.32939 6.39091 6.41430 6.45589 Alpha virt. eigenvalues -- 6.48843 6.50706 6.54593 6.57736 6.59164 Alpha virt. eigenvalues -- 6.60322 6.63001 6.64431 6.65314 6.66280 Alpha virt. eigenvalues -- 6.70010 6.72088 6.73260 6.75434 6.76351 Alpha virt. eigenvalues -- 6.76586 6.84847 6.92103 6.95575 7.02704 Alpha virt. eigenvalues -- 7.07041 7.12284 7.13763 7.15191 7.20722 Alpha virt. eigenvalues -- 7.23927 7.25086 7.31358 7.37495 7.41648 Alpha virt. eigenvalues -- 7.52840 7.63692 7.74224 7.91164 7.94368 Alpha virt. eigenvalues -- 8.25925 8.29135 12.93855 14.32631 16.45646 Alpha virt. eigenvalues -- 17.11691 17.39710 17.54749 17.71798 18.20005 Alpha virt. eigenvalues -- 19.19189 Beta occ. eigenvalues -- -19.35934 -19.30263 -19.25560 -10.35683 -10.35163 Beta occ. eigenvalues -- -10.29835 -10.29152 -10.28500 -10.28330 -1.25920 Beta occ. eigenvalues -- -1.12691 -0.95649 -0.90411 -0.85146 -0.79816 Beta occ. eigenvalues -- -0.77932 -0.70712 -0.66914 -0.60005 -0.58409 Beta occ. eigenvalues -- -0.57992 -0.56290 -0.54224 -0.52984 -0.51635 Beta occ. eigenvalues -- -0.50209 -0.48520 -0.47226 -0.46132 -0.45043 Beta occ. eigenvalues -- -0.44026 -0.42888 -0.42345 -0.40351 -0.36516 Beta occ. eigenvalues -- -0.34656 Beta virt. eigenvalues -- -0.03089 0.02466 0.03249 0.03617 0.04169 Beta virt. eigenvalues -- 0.05150 0.05257 0.05680 0.05906 0.06319 Beta virt. eigenvalues -- 0.07498 0.07750 0.08336 0.08582 0.10019 Beta virt. eigenvalues -- 0.10795 0.11297 0.11521 0.11935 0.12339 Beta virt. eigenvalues -- 0.12573 0.12811 0.13112 0.13711 0.13784 Beta virt. eigenvalues -- 0.14090 0.14669 0.14816 0.15649 0.15853 Beta virt. eigenvalues -- 0.16244 0.17124 0.17683 0.18313 0.18407 Beta virt. eigenvalues -- 0.18777 0.20241 0.20349 0.20887 0.21091 Beta virt. eigenvalues -- 0.22035 0.22343 0.22853 0.23063 0.23459 Beta virt. eigenvalues -- 0.23692 0.24113 0.24552 0.25073 0.25337 Beta virt. eigenvalues -- 0.25386 0.26092 0.26790 0.27228 0.28212 Beta virt. eigenvalues -- 0.28442 0.29195 0.29606 0.30076 0.30394 Beta virt. eigenvalues -- 0.30545 0.31308 0.31529 0.32202 0.32451 Beta virt. eigenvalues -- 0.33558 0.34047 0.34517 0.34697 0.34975 Beta virt. eigenvalues -- 0.35644 0.36435 0.36572 0.36725 0.37500 Beta virt. eigenvalues -- 0.37712 0.38341 0.38657 0.38982 0.39298 Beta virt. eigenvalues -- 0.39643 0.40021 0.40555 0.41101 0.41237 Beta virt. eigenvalues -- 0.41559 0.41755 0.42196 0.42983 0.43333 Beta virt. eigenvalues -- 0.43503 0.44076 0.44303 0.45110 0.45395 Beta virt. eigenvalues -- 0.45952 0.46467 0.46728 0.47208 0.47693 Beta virt. eigenvalues -- 0.48308 0.49012 0.49109 0.49451 0.49593 Beta virt. eigenvalues -- 0.50598 0.51031 0.51656 0.52281 0.53088 Beta virt. eigenvalues -- 0.53242 0.53627 0.53941 0.55016 0.55516 Beta virt. eigenvalues -- 0.56589 0.56718 0.57142 0.58065 0.58261 Beta virt. eigenvalues -- 0.58994 0.59176 0.59689 0.60193 0.61193 Beta virt. eigenvalues -- 0.61702 0.62083 0.62728 0.63178 0.63496 Beta virt. eigenvalues -- 0.65046 0.65483 0.65777 0.65982 0.67648 Beta virt. eigenvalues -- 0.67899 0.68947 0.69633 0.69763 0.70623 Beta virt. eigenvalues -- 0.71877 0.72349 0.72766 0.73616 0.73941 Beta virt. eigenvalues -- 0.74725 0.75697 0.75756 0.76343 0.76707 Beta virt. eigenvalues -- 0.77809 0.78213 0.78770 0.79133 0.79762 Beta virt. eigenvalues -- 0.80598 0.81118 0.81497 0.81961 0.82290 Beta virt. eigenvalues -- 0.83455 0.83982 0.84134 0.84343 0.85120 Beta virt. eigenvalues -- 0.86595 0.86814 0.87217 0.87749 0.88101 Beta virt. eigenvalues -- 0.88625 0.89385 0.89933 0.90282 0.90533 Beta virt. eigenvalues -- 0.91115 0.92076 0.92517 0.93209 0.93721 Beta virt. eigenvalues -- 0.94857 0.95469 0.95769 0.96423 0.96791 Beta virt. eigenvalues -- 0.97790 0.98074 0.99129 0.99369 1.00084 Beta virt. eigenvalues -- 1.01154 1.01296 1.01887 1.02581 1.02965 Beta virt. eigenvalues -- 1.03755 1.04537 1.04745 1.05186 1.05674 Beta virt. eigenvalues -- 1.06123 1.06577 1.08177 1.08719 1.08900 Beta virt. eigenvalues -- 1.09303 1.09897 1.11182 1.11895 1.12101 Beta virt. eigenvalues -- 1.12374 1.13415 1.13583 1.14071 1.14689 Beta virt. eigenvalues -- 1.15188 1.15715 1.16365 1.17443 1.18029 Beta virt. eigenvalues -- 1.19126 1.20026 1.20383 1.20640 1.22065 Beta virt. eigenvalues -- 1.22398 1.23095 1.24250 1.25174 1.26155 Beta virt. eigenvalues -- 1.26592 1.27313 1.27855 1.28953 1.29560 Beta virt. eigenvalues -- 1.30860 1.31465 1.32054 1.32827 1.33323 Beta virt. eigenvalues -- 1.34226 1.34525 1.35184 1.36512 1.37592 Beta virt. eigenvalues -- 1.37688 1.38624 1.39383 1.40210 1.41381 Beta virt. eigenvalues -- 1.41677 1.42231 1.43712 1.44569 1.45097 Beta virt. eigenvalues -- 1.45262 1.45993 1.47055 1.47636 1.47901 Beta virt. eigenvalues -- 1.48947 1.49536 1.50388 1.51047 1.51804 Beta virt. eigenvalues -- 1.52204 1.53041 1.53395 1.54464 1.55342 Beta virt. eigenvalues -- 1.55671 1.56365 1.57356 1.57950 1.58195 Beta virt. eigenvalues -- 1.59127 1.59805 1.60109 1.60606 1.61280 Beta virt. eigenvalues -- 1.61944 1.62812 1.63708 1.64035 1.64352 Beta virt. eigenvalues -- 1.65021 1.65340 1.66283 1.66467 1.66841 Beta virt. eigenvalues -- 1.67887 1.68670 1.69584 1.70332 1.70930 Beta virt. eigenvalues -- 1.72216 1.72734 1.73366 1.74336 1.75308 Beta virt. eigenvalues -- 1.75741 1.76398 1.77174 1.77753 1.78507 Beta virt. eigenvalues -- 1.79496 1.80683 1.80797 1.82409 1.82853 Beta virt. eigenvalues -- 1.83135 1.83363 1.84707 1.86079 1.86694 Beta virt. eigenvalues -- 1.86846 1.88309 1.89460 1.89755 1.91243 Beta virt. eigenvalues -- 1.92198 1.92721 1.93651 1.94684 1.95615 Beta virt. eigenvalues -- 1.96786 1.97194 1.97649 1.98860 1.99368 Beta virt. eigenvalues -- 2.00621 2.01647 2.02341 2.02887 2.03546 Beta virt. eigenvalues -- 2.05202 2.06048 2.06526 2.08634 2.08756 Beta virt. eigenvalues -- 2.09699 2.10122 2.11230 2.12030 2.12665 Beta virt. eigenvalues -- 2.13208 2.13844 2.14839 2.15747 2.16658 Beta virt. eigenvalues -- 2.17765 2.18184 2.19051 2.19610 2.21367 Beta virt. eigenvalues -- 2.21738 2.22319 2.23886 2.24596 2.26936 Beta virt. eigenvalues -- 2.27885 2.28777 2.29419 2.31027 2.31810 Beta virt. eigenvalues -- 2.33548 2.34729 2.35598 2.36613 2.37421 Beta virt. eigenvalues -- 2.37643 2.38676 2.40567 2.41434 2.43177 Beta virt. eigenvalues -- 2.44572 2.47537 2.48048 2.49730 2.51094 Beta virt. eigenvalues -- 2.51991 2.52860 2.55117 2.56550 2.57531 Beta virt. eigenvalues -- 2.59317 2.60740 2.61747 2.63712 2.67065 Beta virt. eigenvalues -- 2.68418 2.69225 2.72047 2.72300 2.73644 Beta virt. eigenvalues -- 2.77918 2.78647 2.80918 2.82202 2.83294 Beta virt. eigenvalues -- 2.83981 2.87189 2.90042 2.94044 2.95613 Beta virt. eigenvalues -- 2.97296 2.99042 2.99923 3.04208 3.05262 Beta virt. eigenvalues -- 3.05315 3.07517 3.10475 3.12443 3.17221 Beta virt. eigenvalues -- 3.19645 3.21400 3.23105 3.24302 3.24976 Beta virt. eigenvalues -- 3.26570 3.29613 3.30482 3.32062 3.33646 Beta virt. eigenvalues -- 3.34661 3.35653 3.37076 3.38802 3.40525 Beta virt. eigenvalues -- 3.41530 3.42675 3.42877 3.43375 3.45868 Beta virt. eigenvalues -- 3.46725 3.49406 3.49429 3.50322 3.51242 Beta virt. eigenvalues -- 3.52623 3.52968 3.54551 3.54891 3.56537 Beta virt. eigenvalues -- 3.57005 3.58632 3.59370 3.60290 3.62167 Beta virt. eigenvalues -- 3.63095 3.63954 3.64856 3.66270 3.67036 Beta virt. eigenvalues -- 3.67630 3.68904 3.70300 3.70806 3.72010 Beta virt. eigenvalues -- 3.72868 3.74275 3.74849 3.76138 3.77561 Beta virt. eigenvalues -- 3.79474 3.80050 3.80612 3.81292 3.82797 Beta virt. eigenvalues -- 3.83538 3.84155 3.84318 3.85254 3.87733 Beta virt. eigenvalues -- 3.89503 3.90381 3.91496 3.92794 3.94002 Beta virt. eigenvalues -- 3.96145 3.96940 3.98351 3.99203 3.99843 Beta virt. eigenvalues -- 4.00584 4.02531 4.03758 4.04094 4.05437 Beta virt. eigenvalues -- 4.05988 4.07500 4.08599 4.09557 4.10361 Beta virt. eigenvalues -- 4.11429 4.12510 4.14329 4.15054 4.16642 Beta virt. eigenvalues -- 4.17496 4.18051 4.21543 4.22974 4.25171 Beta virt. eigenvalues -- 4.25704 4.26181 4.26860 4.30223 4.30780 Beta virt. eigenvalues -- 4.31809 4.33570 4.34698 4.36303 4.37915 Beta virt. eigenvalues -- 4.40452 4.41223 4.42987 4.43994 4.44177 Beta virt. eigenvalues -- 4.44910 4.46749 4.49406 4.49873 4.51392 Beta virt. eigenvalues -- 4.53070 4.53834 4.54622 4.55405 4.56825 Beta virt. eigenvalues -- 4.59898 4.60353 4.60650 4.60736 4.62747 Beta virt. eigenvalues -- 4.64170 4.65191 4.66542 4.68203 4.68563 Beta virt. eigenvalues -- 4.70042 4.72060 4.73194 4.75700 4.77066 Beta virt. eigenvalues -- 4.77233 4.79168 4.81333 4.83826 4.84585 Beta virt. eigenvalues -- 4.86309 4.88007 4.88608 4.88983 4.90436 Beta virt. eigenvalues -- 4.92762 4.94641 4.95865 4.99101 4.99865 Beta virt. eigenvalues -- 5.01526 5.02891 5.05676 5.06254 5.07537 Beta virt. eigenvalues -- 5.08474 5.09596 5.10613 5.12060 5.12939 Beta virt. eigenvalues -- 5.15270 5.15620 5.16937 5.17821 5.19109 Beta virt. eigenvalues -- 5.22436 5.23751 5.24633 5.24940 5.25094 Beta virt. eigenvalues -- 5.28543 5.28980 5.30602 5.31841 5.33386 Beta virt. eigenvalues -- 5.35696 5.36592 5.37492 5.40347 5.43547 Beta virt. eigenvalues -- 5.44520 5.45979 5.46712 5.48944 5.49880 Beta virt. eigenvalues -- 5.52498 5.53181 5.57042 5.57397 5.60628 Beta virt. eigenvalues -- 5.62803 5.65625 5.66525 5.67792 5.72231 Beta virt. eigenvalues -- 5.75879 5.77432 5.80937 5.81237 5.85667 Beta virt. eigenvalues -- 5.88295 5.89761 5.90994 5.94337 5.95526 Beta virt. eigenvalues -- 5.96501 5.97688 5.99756 6.03043 6.04332 Beta virt. eigenvalues -- 6.05844 6.09981 6.14224 6.20935 6.21504 Beta virt. eigenvalues -- 6.23693 6.24172 6.34013 6.40074 6.43322 Beta virt. eigenvalues -- 6.47372 6.49202 6.51755 6.54678 6.59160 Beta virt. eigenvalues -- 6.59759 6.60649 6.64149 6.65432 6.65841 Beta virt. eigenvalues -- 6.67129 6.70069 6.73077 6.75834 6.76588 Beta virt. eigenvalues -- 6.78465 6.81030 6.86601 6.96928 6.97931 Beta virt. eigenvalues -- 7.02762 7.07153 7.14971 7.15740 7.15947 Beta virt. eigenvalues -- 7.21706 7.25215 7.26767 7.32678 7.37688 Beta virt. eigenvalues -- 7.44747 7.52842 7.63698 7.75274 7.92328 Beta virt. eigenvalues -- 7.94407 8.26896 8.29162 12.96869 14.34049 Beta virt. eigenvalues -- 16.45656 17.11683 17.39712 17.54748 17.71797 Beta virt. eigenvalues -- 18.19997 19.19189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409282 0.491069 0.007846 -0.013919 -0.047721 -0.031316 2 C 0.491069 6.717462 0.417416 0.402320 -0.303494 0.004583 3 H 0.007846 0.417416 0.370742 -0.000777 -0.013882 -0.021153 4 H -0.013919 0.402320 -0.000777 0.379225 -0.032742 0.011644 5 C -0.047721 -0.303494 -0.013882 -0.032742 6.394938 -0.887894 6 C -0.031316 0.004583 -0.021153 0.011644 -0.887894 6.618486 7 H -0.005464 0.018665 0.001058 -0.001874 -0.246434 0.448949 8 H -0.040803 -0.118668 -0.016858 -0.000303 -0.046112 0.394006 9 C 0.000480 -0.020037 0.006653 0.000440 0.061620 0.038011 10 H 0.003790 0.014713 0.001123 -0.000089 -0.087815 -0.053440 11 H 0.000260 -0.001470 0.001088 -0.000088 0.007686 -0.016090 12 C 0.000430 -0.020180 0.002301 -0.000984 -0.025410 -0.026485 13 H -0.000245 0.000654 0.000362 0.000020 -0.019678 -0.016023 14 H -0.000129 -0.000404 0.000049 0.000000 0.018872 0.032324 15 C -0.008405 -0.058973 -0.017925 -0.019223 -0.130168 -0.056496 16 H -0.002321 -0.031660 -0.006046 0.000675 -0.004420 0.018427 17 H -0.000463 -0.008035 -0.000198 -0.002986 0.016842 -0.096685 18 H -0.001696 -0.015063 -0.001054 -0.004892 -0.106950 0.034828 19 O 0.017233 0.045023 0.000749 -0.006086 -0.636590 0.159111 20 H 0.005141 -0.017697 -0.002355 -0.000994 0.072700 -0.040025 21 O -0.000510 -0.002447 0.000137 -0.000011 -0.004173 -0.014770 22 O 0.000219 0.000144 0.000005 -0.000018 -0.002948 -0.004624 7 8 9 10 11 12 1 H -0.005464 -0.040803 0.000480 0.003790 0.000260 0.000430 2 C 0.018665 -0.118668 -0.020037 0.014713 -0.001470 -0.020180 3 H 0.001058 -0.016858 0.006653 0.001123 0.001088 0.002301 4 H -0.001874 -0.000303 0.000440 -0.000089 -0.000088 -0.000984 5 C -0.246434 -0.046112 0.061620 -0.087815 0.007686 -0.025410 6 C 0.448949 0.394006 0.038011 -0.053440 -0.016090 -0.026485 7 H 0.500431 0.051209 0.012358 -0.012338 -0.003818 -0.024199 8 H 0.051209 0.579692 -0.100225 -0.054299 0.000002 -0.006646 9 C 0.012358 -0.100225 5.889119 0.429057 0.399361 -0.206605 10 H -0.012338 -0.054299 0.429057 0.699800 -0.032289 -0.064208 11 H -0.003818 0.000002 0.399361 -0.032289 0.426330 -0.060010 12 C -0.024199 -0.006646 -0.206605 -0.064208 -0.060010 6.202788 13 H -0.036550 -0.011177 0.031556 0.065944 0.000359 0.310917 14 H 0.017383 0.007583 -0.108561 -0.105002 -0.007630 0.361542 15 C -0.020598 0.039069 -0.013997 -0.017412 0.000143 -0.010228 16 H 0.000014 0.005402 -0.007123 -0.000426 -0.000073 0.002668 17 H -0.011855 0.003787 0.014662 -0.014293 -0.005471 -0.006602 18 H 0.005714 0.001576 0.000835 0.001469 0.000642 0.000292 19 O 0.028900 -0.000293 0.013446 -0.012750 0.008762 0.001511 20 H 0.000447 -0.000772 0.005283 -0.003443 -0.001198 0.001962 21 O -0.022228 -0.036235 -0.002189 -0.015266 0.007741 0.047391 22 O 0.000324 0.005111 -0.011926 -0.004000 -0.001890 -0.120305 13 14 15 16 17 18 1 H -0.000245 -0.000129 -0.008405 -0.002321 -0.000463 -0.001696 2 C 0.000654 -0.000404 -0.058973 -0.031660 -0.008035 -0.015063 3 H 0.000362 0.000049 -0.017925 -0.006046 -0.000198 -0.001054 4 H 0.000020 0.000000 -0.019223 0.000675 -0.002986 -0.004892 5 C -0.019678 0.018872 -0.130168 -0.004420 0.016842 -0.106950 6 C -0.016023 0.032324 -0.056496 0.018427 -0.096685 0.034828 7 H -0.036550 0.017383 -0.020598 0.000014 -0.011855 0.005714 8 H -0.011177 0.007583 0.039069 0.005402 0.003787 0.001576 9 C 0.031556 -0.108561 -0.013997 -0.007123 0.014662 0.000835 10 H 0.065944 -0.105002 -0.017412 -0.000426 -0.014293 0.001469 11 H 0.000359 -0.007630 0.000143 -0.000073 -0.005471 0.000642 12 C 0.310917 0.361542 -0.010228 0.002668 -0.006602 0.000292 13 H 0.602298 -0.216442 -0.000753 -0.000087 -0.000780 -0.000070 14 H -0.216442 0.669457 -0.000256 0.000121 0.000298 -0.000054 15 C -0.000753 -0.000256 6.391411 0.379831 0.407587 0.443382 16 H -0.000087 0.000121 0.379831 0.366737 -0.024349 0.011595 17 H -0.000780 0.000298 0.407587 -0.024349 0.432602 -0.016636 18 H -0.000070 -0.000054 0.443382 0.011595 -0.016636 0.371296 19 O 0.000621 -0.000861 0.062651 -0.000995 0.026335 0.002543 20 H -0.000403 0.000569 0.008258 -0.001767 0.009057 -0.002196 21 O 0.013693 0.011193 0.000981 0.000007 0.000340 0.000014 22 O 0.035913 0.038220 -0.000351 0.000066 0.000123 -0.000060 19 20 21 22 1 H 0.017233 0.005141 -0.000510 0.000219 2 C 0.045023 -0.017697 -0.002447 0.000144 3 H 0.000749 -0.002355 0.000137 0.000005 4 H -0.006086 -0.000994 -0.000011 -0.000018 5 C -0.636590 0.072700 -0.004173 -0.002948 6 C 0.159111 -0.040025 -0.014770 -0.004624 7 H 0.028900 0.000447 -0.022228 0.000324 8 H -0.000293 -0.000772 -0.036235 0.005111 9 C 0.013446 0.005283 -0.002189 -0.011926 10 H -0.012750 -0.003443 -0.015266 -0.004000 11 H 0.008762 -0.001198 0.007741 -0.001890 12 C 0.001511 0.001962 0.047391 -0.120305 13 H 0.000621 -0.000403 0.013693 0.035913 14 H -0.000861 0.000569 0.011193 0.038220 15 C 0.062651 0.008258 0.000981 -0.000351 16 H -0.000995 -0.001767 0.000007 0.000066 17 H 0.026335 0.009057 0.000340 0.000123 18 H 0.002543 -0.002196 0.000014 -0.000060 19 O 8.895071 0.169342 0.001177 0.000391 20 H 0.169342 0.680335 -0.000231 0.000046 21 O 0.001177 -0.000231 8.386565 -0.239110 22 O 0.000391 0.000046 -0.239110 8.687916 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000039 0.000485 -0.000137 0.000016 -0.000609 -0.000515 2 C 0.000485 0.000718 -0.001110 0.001213 -0.000245 -0.000308 3 H -0.000137 -0.001110 0.000946 -0.001845 0.004390 0.000223 4 H 0.000016 0.001213 -0.001845 0.003082 -0.002497 -0.000479 5 C -0.000609 -0.000245 0.004390 -0.002497 -0.005890 -0.006712 6 C -0.000515 -0.000308 0.000223 -0.000479 -0.006712 0.014137 7 H 0.000162 -0.000621 0.000536 -0.000174 0.001491 -0.001425 8 H 0.000684 0.000152 -0.000633 0.000455 -0.004283 -0.007112 9 C 0.000180 0.000785 -0.001759 0.001066 0.010143 -0.004046 10 H -0.000046 -0.000385 -0.000135 0.000060 -0.000100 0.011742 11 H 0.000115 -0.000275 -0.000218 0.000013 -0.002906 -0.001260 12 C 0.000110 0.000015 -0.000200 0.000084 0.001628 -0.008696 13 H -0.000032 -0.000305 0.000048 -0.000062 0.001365 0.002662 14 H 0.000051 0.000246 -0.000022 0.000036 -0.001331 -0.004948 15 C -0.000211 -0.000247 -0.000038 -0.000645 0.000371 -0.000450 16 H -0.000070 -0.000333 -0.000020 -0.000222 0.002173 0.000295 17 H 0.000028 0.000383 0.000041 0.000079 -0.002331 -0.001722 18 H -0.000118 -0.000437 0.000196 -0.000433 0.000861 0.001050 19 O 0.000053 0.000202 -0.000500 0.000345 0.002883 0.000463 20 H 0.000010 -0.000041 0.000121 -0.000049 -0.000564 -0.000332 21 O -0.000213 0.000217 0.000101 -0.000013 0.002493 0.009700 22 O 0.000019 -0.000125 -0.000029 -0.000007 0.000244 -0.002863 7 8 9 10 11 12 1 H 0.000162 0.000684 0.000180 -0.000046 0.000115 0.000110 2 C -0.000621 0.000152 0.000785 -0.000385 -0.000275 0.000015 3 H 0.000536 -0.000633 -0.001759 -0.000135 -0.000218 -0.000200 4 H -0.000174 0.000455 0.001066 0.000060 0.000013 0.000084 5 C 0.001491 -0.004283 0.010143 -0.000100 -0.002906 0.001628 6 C -0.001425 -0.007112 -0.004046 0.011742 -0.001260 -0.008696 7 H -0.002845 -0.001800 0.003395 -0.000677 0.001266 0.000235 8 H -0.001800 0.015314 -0.004982 0.001923 0.003716 0.000613 9 C 0.003395 -0.004982 0.047131 -0.013620 -0.005616 -0.020084 10 H -0.000677 0.001923 -0.013620 0.004904 0.002534 -0.007638 11 H 0.001266 0.003716 -0.005616 0.002534 0.023197 -0.015848 12 C 0.000235 0.000613 -0.020084 -0.007638 -0.015848 0.007604 13 H -0.000220 0.002152 -0.001214 0.000086 0.005039 -0.009424 14 H -0.001245 -0.001751 -0.012295 0.002965 -0.010843 0.032025 15 C 0.001247 0.000315 -0.000466 0.000216 0.000246 -0.000979 16 H 0.000421 0.000088 -0.001437 -0.000065 -0.000281 -0.000168 17 H 0.000204 -0.000161 0.002643 0.000053 -0.000030 0.000230 18 H 0.000076 -0.000030 -0.001530 -0.000054 -0.000333 -0.000084 19 O 0.000116 0.001009 -0.001979 -0.000847 -0.000161 -0.000182 20 H -0.000074 -0.000240 0.000491 0.000075 0.000039 0.000103 21 O -0.000387 -0.006958 0.014037 -0.001554 0.000641 0.001547 22 O 0.000850 0.001963 -0.002722 -0.000056 -0.000367 -0.003419 13 14 15 16 17 18 1 H -0.000032 0.000051 -0.000211 -0.000070 0.000028 -0.000118 2 C -0.000305 0.000246 -0.000247 -0.000333 0.000383 -0.000437 3 H 0.000048 -0.000022 -0.000038 -0.000020 0.000041 0.000196 4 H -0.000062 0.000036 -0.000645 -0.000222 0.000079 -0.000433 5 C 0.001365 -0.001331 0.000371 0.002173 -0.002331 0.000861 6 C 0.002662 -0.004948 -0.000450 0.000295 -0.001722 0.001050 7 H -0.000220 -0.001245 0.001247 0.000421 0.000204 0.000076 8 H 0.002152 -0.001751 0.000315 0.000088 -0.000161 -0.000030 9 C -0.001214 -0.012295 -0.000466 -0.001437 0.002643 -0.001530 10 H 0.000086 0.002965 0.000216 -0.000065 0.000053 -0.000054 11 H 0.005039 -0.010843 0.000246 -0.000281 -0.000030 -0.000333 12 C -0.009424 0.032025 -0.000979 -0.000168 0.000230 -0.000084 13 H 0.020843 -0.007743 0.000399 0.000083 0.000050 0.000057 14 H -0.007743 0.024844 -0.000298 -0.000080 -0.000067 -0.000030 15 C 0.000399 -0.000298 0.001007 -0.000243 -0.000487 0.000212 16 H 0.000083 -0.000080 -0.000243 -0.000276 -0.000141 0.000467 17 H 0.000050 -0.000067 -0.000487 -0.000141 0.001403 -0.000635 18 H 0.000057 -0.000030 0.000212 0.000467 -0.000635 0.000985 19 O -0.000198 0.000187 -0.000118 -0.000298 0.000458 -0.000315 20 H 0.000048 -0.000066 0.000086 0.000076 -0.000004 0.000119 21 O -0.010668 -0.019124 -0.000110 -0.000047 0.000073 0.000009 22 O 0.005397 0.009700 0.000065 0.000028 -0.000002 0.000002 19 20 21 22 1 H 0.000053 0.000010 -0.000213 0.000019 2 C 0.000202 -0.000041 0.000217 -0.000125 3 H -0.000500 0.000121 0.000101 -0.000029 4 H 0.000345 -0.000049 -0.000013 -0.000007 5 C 0.002883 -0.000564 0.002493 0.000244 6 C 0.000463 -0.000332 0.009700 -0.002863 7 H 0.000116 -0.000074 -0.000387 0.000850 8 H 0.001009 -0.000240 -0.006958 0.001963 9 C -0.001979 0.000491 0.014037 -0.002722 10 H -0.000847 0.000075 -0.001554 -0.000056 11 H -0.000161 0.000039 0.000641 -0.000367 12 C -0.000182 0.000103 0.001547 -0.003419 13 H -0.000198 0.000048 -0.010668 0.005397 14 H 0.000187 -0.000066 -0.019124 0.009700 15 C -0.000118 0.000086 -0.000110 0.000065 16 H -0.000298 0.000076 -0.000047 0.000028 17 H 0.000458 -0.000004 0.000073 -0.000002 18 H -0.000315 0.000119 0.000009 0.000002 19 O -0.001058 0.000221 -0.000272 0.000015 20 H 0.000221 -0.000074 0.000043 0.000006 21 O -0.000272 0.000043 0.441693 -0.148410 22 O 0.000015 0.000006 -0.148410 0.853861 Mulliken charges and spin densities: 1 2 1 H 0.217246 0.000002 2 C -1.513918 -0.000016 3 H 0.270721 -0.000045 4 H 0.290664 0.000020 5 C 2.023773 0.000572 6 C -0.495367 -0.000599 7 H 0.299906 0.000530 8 H 0.344955 0.000434 9 C -0.432217 0.008123 10 H 0.261176 -0.000617 11 H 0.277654 -0.001331 12 C -0.359938 -0.022528 13 H 0.239873 0.008363 14 H 0.281729 0.010211 15 C -1.378526 -0.000128 16 H 0.293724 -0.000050 17 H 0.276723 0.000064 18 H 0.274486 0.000032 19 O -0.775290 0.000024 20 H 0.117939 -0.000005 21 O -0.132066 0.282795 22 O -0.383247 0.714150 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.735287 -0.000039 5 C 2.023773 0.000572 6 C 0.149495 0.000365 9 C 0.106613 0.006175 12 C 0.161664 -0.003955 15 C -0.533593 -0.000082 19 O -0.657351 0.000019 21 O -0.132066 0.282795 22 O -0.383247 0.714150 Electronic spatial extent (au): = 1839.6186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6827 Y= 1.9248 Z= -1.2975 Tot= 4.3532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6103 YY= -55.6858 ZZ= -56.2490 XY= 5.8098 XZ= -1.4120 YZ= 0.5109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7619 YY= 2.1625 ZZ= 1.5994 XY= 5.8098 XZ= -1.4120 YZ= 0.5109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.4221 YYY= -1.8912 ZZZ= 3.6454 XYY= 6.6683 XXY= 13.9714 XXZ= 12.7761 XZZ= 3.2219 YZZ= -0.5355 YYZ= 1.9285 XYZ= 1.7399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1902.9229 YYYY= -332.1863 ZZZZ= -204.5594 XXXY= 51.0868 XXXZ= -44.5056 YYYX= -3.5890 YYYZ= -0.9610 ZZZX= -17.2385 ZZZY= -1.7075 XXYY= -360.8459 XXZZ= -309.8434 YYZZ= -95.2733 XXYZ= 1.9052 YYXZ= -3.5766 ZZXY= -1.5576 N-N= 4.789007781053D+02 E-N=-2.037809350244D+03 KE= 4.590189550121D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00071 -0.00026 -0.00024 2 C(13) -0.00001 -0.01112 -0.00397 -0.00371 3 H(1) 0.00000 0.00159 0.00057 0.00053 4 H(1) 0.00000 -0.00698 -0.00249 -0.00233 5 C(13) 0.00001 0.01485 0.00530 0.00495 6 C(13) -0.00007 -0.07882 -0.02813 -0.02629 7 H(1) 0.00002 0.10022 0.03576 0.03343 8 H(1) 0.00018 0.79756 0.28459 0.26604 9 C(13) -0.00093 -1.05069 -0.37491 -0.35047 10 H(1) -0.00011 -0.48517 -0.17312 -0.16183 11 H(1) -0.00041 -1.82072 -0.64968 -0.60733 12 C(13) -0.01026 -11.53932 -4.11752 -3.84910 13 H(1) 0.00428 19.11614 6.82111 6.37646 14 H(1) 0.00515 23.00485 8.20870 7.67359 15 C(13) 0.00002 0.01864 0.00665 0.00622 16 H(1) 0.00000 0.00029 0.00010 0.00010 17 H(1) 0.00000 -0.01637 -0.00584 -0.00546 18 H(1) 0.00000 0.02073 0.00740 0.00692 19 O(17) -0.00002 0.01036 0.00370 0.00345 20 H(1) 0.00000 -0.00504 -0.00180 -0.00168 21 O(17) 0.03943 -23.90150 -8.52865 -7.97268 22 O(17) 0.03838 -23.26827 -8.30270 -7.76146 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001367 -0.000568 -0.000799 2 Atom 0.001343 -0.000673 -0.000669 3 Atom 0.001079 -0.000603 -0.000476 4 Atom 0.000849 -0.000418 -0.000430 5 Atom 0.002295 -0.001160 -0.001135 6 Atom 0.005515 -0.002593 -0.002922 7 Atom 0.003409 -0.002386 -0.001023 8 Atom 0.008179 -0.003751 -0.004428 9 Atom 0.004192 -0.000634 -0.003558 10 Atom 0.004394 -0.001612 -0.002782 11 Atom 0.001764 0.000429 -0.002193 12 Atom 0.001495 0.007603 -0.009098 13 Atom -0.001243 0.001075 0.000168 14 Atom -0.005778 0.015104 -0.009325 15 Atom 0.001101 -0.000449 -0.000652 16 Atom 0.000899 -0.000430 -0.000469 17 Atom 0.000944 -0.000264 -0.000680 18 Atom 0.000747 -0.000336 -0.000411 19 Atom 0.001766 -0.000996 -0.000771 20 Atom 0.001059 -0.000600 -0.000459 21 Atom -0.551056 -0.146731 0.697787 22 Atom -0.995637 -0.316480 1.312117 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000717 0.000104 0.000043 2 Atom 0.000276 0.000220 0.000028 3 Atom 0.000234 0.000507 0.000075 4 Atom 0.000149 0.000056 0.000008 5 Atom -0.000350 -0.000018 0.000032 6 Atom -0.001831 0.001608 -0.000875 7 Atom -0.000787 0.002614 -0.000396 8 Atom 0.002481 0.000926 0.000252 9 Atom -0.005863 0.000105 0.000123 10 Atom -0.004540 -0.003367 0.002019 11 Atom -0.003411 0.000364 -0.000139 12 Atom -0.012229 0.002323 -0.006897 13 Atom -0.008502 0.007544 -0.010783 14 Atom -0.007454 -0.000771 -0.000777 15 Atom -0.000628 0.000153 -0.000074 16 Atom -0.000496 0.000411 -0.000144 17 Atom -0.000834 0.000020 -0.000011 18 Atom -0.000297 0.000033 -0.000010 19 Atom -0.000186 -0.000760 0.000091 20 Atom -0.000089 -0.000475 0.000031 21 Atom 0.402792 0.681323 0.957909 22 Atom 0.805019 1.235532 1.823404 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.433 -0.155 -0.145 -0.1981 0.7010 -0.6851 1 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.2473 0.6406 0.7269 Bcc 0.0016 0.858 0.306 0.286 0.9485 0.3135 0.0465 Baa -0.0007 -0.095 -0.034 -0.032 -0.1409 0.9871 0.0759 2 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.0950 -0.0898 0.9914 Bcc 0.0014 0.188 0.067 0.063 0.9855 0.1324 0.1064 Baa -0.0006 -0.340 -0.121 -0.113 0.0009 0.9069 -0.4214 3 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 -0.3113 0.4007 0.8617 Bcc 0.0013 0.673 0.240 0.225 0.9503 0.1304 0.2827 Baa -0.0004 -0.233 -0.083 -0.078 -0.0863 0.9024 -0.4221 4 H(1) Bbb -0.0004 -0.231 -0.082 -0.077 -0.0880 0.4152 0.9055 Bcc 0.0009 0.463 0.165 0.155 0.9924 0.1153 0.0435 Baa -0.0012 -0.162 -0.058 -0.054 0.0899 0.9187 -0.3847 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0440 0.3822 0.9230 Bcc 0.0023 0.313 0.112 0.104 0.9950 -0.0999 -0.0061 Baa -0.0036 -0.490 -0.175 -0.163 -0.0117 0.6260 0.7797 6 C(13) Bbb -0.0026 -0.349 -0.124 -0.116 0.2874 0.7490 -0.5970 Bcc 0.0062 0.838 0.299 0.280 0.9577 -0.2171 0.1887 Baa -0.0025 -1.333 -0.476 -0.445 0.0655 0.9867 0.1488 7 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 -0.4303 -0.1066 0.8964 Bcc 0.0047 2.523 0.900 0.842 0.9003 -0.1228 0.4176 Baa -0.0045 -2.408 -0.859 -0.803 -0.0225 -0.2465 0.9689 8 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.2074 0.9492 0.2367 Bcc 0.0087 4.665 1.665 1.556 0.9780 0.1957 0.0725 Baa -0.0046 -0.615 -0.220 -0.205 0.5500 0.8208 -0.1543 9 C(13) Bbb -0.0035 -0.474 -0.169 -0.158 0.0846 0.1291 0.9880 Bcc 0.0081 1.090 0.389 0.363 0.8309 -0.5565 0.0016 Baa -0.0043 -2.295 -0.819 -0.765 -0.0330 -0.6353 0.7715 10 H(1) Bbb -0.0039 -2.097 -0.748 -0.700 0.5607 0.6273 0.5405 Bcc 0.0082 4.392 1.567 1.465 0.8274 -0.4504 -0.3355 Baa -0.0024 -1.305 -0.465 -0.435 0.5799 0.6655 -0.4699 11 H(1) Bbb -0.0021 -1.145 -0.409 -0.382 0.2617 0.3940 0.8811 Bcc 0.0046 2.450 0.874 0.817 0.7715 -0.6339 0.0543 Baa -0.0121 -1.629 -0.581 -0.543 0.2717 0.4631 0.8436 12 C(13) Bbb -0.0067 -0.901 -0.322 -0.301 0.7677 0.4243 -0.4802 Bcc 0.0189 2.530 0.903 0.844 -0.5804 0.7781 -0.2402 Baa -0.0102 -5.460 -1.948 -1.821 0.1427 0.7371 0.6606 13 H(1) Bbb -0.0079 -4.191 -1.495 -1.398 0.8503 0.2504 -0.4630 Bcc 0.0181 9.651 3.444 3.219 -0.5067 0.6277 -0.5910 Baa -0.0099 -5.274 -1.882 -1.759 0.4639 0.1654 0.8703 14 H(1) Bbb -0.0076 -4.064 -1.450 -1.356 0.8320 0.2561 -0.4921 Bcc 0.0175 9.337 3.332 3.115 -0.3043 0.9524 -0.0188 Baa -0.0007 -0.092 -0.033 -0.031 0.2029 0.7353 0.6467 15 C(13) Bbb -0.0007 -0.087 -0.031 -0.029 -0.2780 -0.5900 0.7581 Bcc 0.0013 0.180 0.064 0.060 0.9389 -0.3336 0.0847 Baa -0.0006 -0.319 -0.114 -0.106 0.1692 0.8793 0.4451 16 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 -0.3606 -0.3651 0.8583 Bcc 0.0012 0.629 0.224 0.210 0.9172 -0.3058 0.2553 Baa -0.0007 -0.368 -0.131 -0.123 0.4532 0.8891 0.0640 17 H(1) Bbb -0.0007 -0.363 -0.130 -0.121 -0.0388 -0.0520 0.9979 Bcc 0.0014 0.731 0.261 0.244 0.8906 -0.4547 0.0109 Baa -0.0004 -0.221 -0.079 -0.074 0.1522 0.6760 0.7210 18 H(1) Bbb -0.0004 -0.219 -0.078 -0.073 0.1979 0.6939 -0.6924 Bcc 0.0008 0.440 0.157 0.147 0.9683 -0.2481 0.0282 Baa -0.0010 0.075 0.027 0.025 -0.0983 0.8203 -0.5634 19 O(17) Bbb -0.0010 0.069 0.025 0.023 0.2572 0.5678 0.7819 Bcc 0.0020 -0.144 -0.051 -0.048 0.9613 -0.0680 -0.2669 Baa -0.0006 -0.324 -0.116 -0.108 -0.0630 0.9175 -0.3926 20 H(1) Bbb -0.0006 -0.317 -0.113 -0.106 0.2732 0.3942 0.8774 Bcc 0.0012 0.640 0.229 0.214 0.9599 -0.0520 -0.2756 Baa -0.8532 61.735 22.029 20.593 0.8730 0.1369 -0.4681 21 O(17) Bbb -0.7584 54.876 19.581 18.305 -0.3462 0.8500 -0.3971 Bcc 1.6116 -116.611 -41.610 -38.897 0.3435 0.5088 0.7894 Baa -1.5355 111.105 39.645 37.061 0.9362 -0.2526 -0.2445 22 O(17) Bbb -1.4989 108.461 38.702 36.179 0.0740 0.8215 -0.5654 Bcc 3.0344 -219.566 -78.347 -73.239 0.3436 0.5112 0.7878 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000907340 0.002896776 -0.000800432 2 6 0.000779378 0.001291411 0.000342497 3 1 0.000387184 0.000517380 0.003153867 4 1 0.003141901 0.000530518 -0.000569954 5 6 0.000252311 0.000155670 0.004814616 6 6 -0.000769580 0.000922313 0.000237874 7 1 -0.000177321 0.000034535 0.003103973 8 1 -0.001127673 0.002610941 -0.000641001 9 6 -0.000211791 -0.000530650 -0.000736489 10 1 0.000287851 -0.000082349 -0.003190778 11 1 0.000830798 -0.003183495 0.000583867 12 6 0.002111181 -0.005589301 0.002152009 13 1 -0.000936987 0.000085741 0.002903065 14 1 -0.002188467 -0.002209560 -0.000983284 15 6 0.000780342 -0.001386937 0.000066094 16 1 0.000414463 -0.000878893 0.003134967 17 1 -0.000887915 -0.002693391 -0.000947962 18 1 0.003123455 -0.000560284 -0.000566627 19 8 -0.007483609 0.000093509 -0.005606867 20 1 0.007871205 0.000315558 -0.003791282 21 8 0.014461161 0.003227950 -0.008313295 22 8 -0.019750546 0.004432558 0.005655139 ------------------------------------------------------------------- Cartesian Forces: Max 0.019750546 RMS 0.004055484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020966385 RMS 0.003124778 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00270 0.00286 0.00299 0.00497 Eigenvalues --- 0.00818 0.01121 0.03240 0.03497 0.04271 Eigenvalues --- 0.04722 0.04828 0.05267 0.05393 0.05423 Eigenvalues --- 0.05475 0.05548 0.05548 0.05874 0.06518 Eigenvalues --- 0.08470 0.08692 0.11407 0.12287 0.12470 Eigenvalues --- 0.13590 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16579 Eigenvalues --- 0.21924 0.21980 0.21989 0.25000 0.28382 Eigenvalues --- 0.28742 0.28852 0.28938 0.30337 0.33871 Eigenvalues --- 0.34006 0.34013 0.34048 0.34145 0.34172 Eigenvalues --- 0.34183 0.34273 0.34280 0.34339 0.34353 Eigenvalues --- 0.34440 0.36218 0.39159 0.54063 0.61319 RFO step: Lambda=-2.66393998D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02899437 RMS(Int)= 0.00012599 Iteration 2 RMS(Cart)= 0.00017573 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06762 -0.00310 0.00000 -0.00895 -0.00895 2.05868 R2 2.07041 -0.00315 0.00000 -0.00914 -0.00914 2.06127 R3 2.07319 -0.00317 0.00000 -0.00925 -0.00925 2.06395 R4 2.90312 -0.00658 0.00000 -0.02261 -0.02261 2.88051 R5 2.91311 -0.00738 0.00000 -0.02577 -0.02577 2.88735 R6 2.90545 -0.00669 0.00000 -0.02308 -0.02308 2.88238 R7 2.72713 -0.00940 0.00000 -0.02385 -0.02385 2.70328 R8 2.07547 -0.00310 0.00000 -0.00909 -0.00909 2.06639 R9 2.07022 -0.00291 0.00000 -0.00845 -0.00845 2.06176 R10 2.90132 -0.00664 0.00000 -0.02274 -0.02274 2.87858 R11 2.06860 -0.00320 0.00000 -0.00925 -0.00925 2.05935 R12 2.07308 -0.00332 0.00000 -0.00967 -0.00967 2.06341 R13 2.87296 -0.00643 0.00000 -0.02100 -0.02100 2.85196 R14 2.06872 -0.00299 0.00000 -0.00866 -0.00866 2.06006 R15 2.06738 -0.00323 0.00000 -0.00932 -0.00932 2.05806 R16 2.77041 -0.00948 0.00000 -0.02599 -0.02599 2.74443 R17 2.07085 -0.00320 0.00000 -0.00929 -0.00929 2.06157 R18 2.06595 -0.00293 0.00000 -0.00845 -0.00845 2.05750 R19 2.07248 -0.00316 0.00000 -0.00920 -0.00920 2.06328 R20 1.82674 -0.00869 0.00000 -0.01599 -0.01599 1.81075 R21 2.49912 -0.02097 0.00000 -0.03404 -0.03404 2.46507 A1 1.89491 0.00056 0.00000 0.00310 0.00309 1.89800 A2 1.88982 0.00061 0.00000 0.00415 0.00414 1.89396 A3 1.92614 -0.00044 0.00000 -0.00269 -0.00270 1.92344 A4 1.87747 0.00072 0.00000 0.00444 0.00444 1.88191 A5 1.94170 -0.00071 0.00000 -0.00458 -0.00459 1.93711 A6 1.93216 -0.00067 0.00000 -0.00390 -0.00390 1.92826 A7 1.91350 -0.00012 0.00000 -0.00232 -0.00233 1.91117 A8 1.92527 0.00027 0.00000 -0.00018 -0.00020 1.92507 A9 1.91122 -0.00007 0.00000 0.00211 0.00211 1.91333 A10 1.96289 -0.00051 0.00000 -0.00536 -0.00537 1.95751 A11 1.83670 0.00039 0.00000 0.00424 0.00425 1.84095 A12 1.91198 0.00004 0.00000 0.00188 0.00188 1.91386 A13 1.88794 0.00068 0.00000 0.00123 0.00120 1.88914 A14 1.87889 0.00050 0.00000 0.00240 0.00241 1.88131 A15 2.01089 -0.00203 0.00000 -0.01032 -0.01033 2.00056 A16 1.86591 -0.00021 0.00000 0.00333 0.00332 1.86922 A17 1.91447 0.00040 0.00000 -0.00059 -0.00062 1.91385 A18 1.90024 0.00077 0.00000 0.00493 0.00494 1.90517 A19 1.91612 0.00057 0.00000 0.00218 0.00218 1.91829 A20 1.93323 0.00018 0.00000 -0.00088 -0.00088 1.93235 A21 1.97814 -0.00169 0.00000 -0.00887 -0.00888 1.96926 A22 1.86248 -0.00011 0.00000 0.00398 0.00398 1.86646 A23 1.91230 0.00042 0.00000 0.00112 0.00112 1.91342 A24 1.85733 0.00071 0.00000 0.00323 0.00321 1.86054 A25 1.97278 -0.00035 0.00000 -0.00404 -0.00405 1.96873 A26 1.95981 -0.00009 0.00000 -0.00133 -0.00132 1.95849 A27 1.88952 -0.00096 0.00000 -0.00479 -0.00480 1.88472 A28 1.90896 0.00030 0.00000 0.00386 0.00385 1.91281 A29 1.86414 0.00060 0.00000 0.00284 0.00282 1.86696 A30 1.86273 0.00058 0.00000 0.00402 0.00402 1.86675 A31 1.94138 -0.00076 0.00000 -0.00473 -0.00473 1.93665 A32 1.94122 -0.00055 0.00000 -0.00362 -0.00363 1.93759 A33 1.92581 -0.00062 0.00000 -0.00352 -0.00352 1.92229 A34 1.89630 0.00065 0.00000 0.00341 0.00340 1.89970 A35 1.87674 0.00077 0.00000 0.00516 0.00516 1.88190 A36 1.88009 0.00062 0.00000 0.00394 0.00394 1.88403 A37 1.89927 -0.00179 0.00000 -0.01103 -0.01103 1.88824 A38 1.94894 -0.00364 0.00000 -0.01439 -0.01439 1.93455 D1 1.01740 0.00027 0.00000 0.00355 0.00355 1.02096 D2 -3.09497 -0.00028 0.00000 -0.00498 -0.00498 -3.09995 D3 -0.98945 -0.00010 0.00000 -0.00142 -0.00142 -0.99087 D4 -1.08717 0.00032 0.00000 0.00448 0.00448 -1.08269 D5 1.08364 -0.00023 0.00000 -0.00405 -0.00406 1.07959 D6 -3.09402 -0.00005 0.00000 -0.00049 -0.00049 -3.09452 D7 3.10937 0.00032 0.00000 0.00447 0.00447 3.11384 D8 -1.00300 -0.00023 0.00000 -0.00406 -0.00407 -1.00707 D9 1.10252 -0.00005 0.00000 -0.00050 -0.00051 1.10201 D10 1.09076 0.00007 0.00000 -0.02061 -0.02060 1.07016 D11 -0.91976 -0.00028 0.00000 -0.02634 -0.02634 -0.94610 D12 -3.04340 -0.00030 0.00000 -0.02764 -0.02764 -3.07104 D13 -1.05800 0.00017 0.00000 -0.01495 -0.01496 -1.07296 D14 -3.06852 -0.00018 0.00000 -0.02069 -0.02070 -3.08921 D15 1.09103 -0.00020 0.00000 -0.02199 -0.02200 1.06903 D16 -3.13846 0.00016 0.00000 -0.01697 -0.01697 3.12776 D17 1.13421 -0.00020 0.00000 -0.02270 -0.02270 1.11150 D18 -0.98943 -0.00022 0.00000 -0.02401 -0.02401 -1.01344 D19 -1.10046 0.00007 0.00000 -0.00287 -0.00287 -1.10334 D20 3.06633 0.00015 0.00000 -0.00146 -0.00147 3.06486 D21 0.98089 0.00013 0.00000 -0.00175 -0.00175 0.97913 D22 1.04169 -0.00025 0.00000 -0.00979 -0.00979 1.03190 D23 -1.07471 -0.00017 0.00000 -0.00838 -0.00838 -1.08309 D24 3.12304 -0.00019 0.00000 -0.00867 -0.00867 3.11437 D25 3.07766 -0.00005 0.00000 -0.00657 -0.00657 3.07109 D26 0.96126 0.00003 0.00000 -0.00516 -0.00516 0.95610 D27 -1.12418 0.00002 0.00000 -0.00545 -0.00545 -1.12963 D28 -1.02353 -0.00012 0.00000 -0.00256 -0.00256 -1.02608 D29 -3.07903 -0.00016 0.00000 -0.00319 -0.00319 -3.08223 D30 1.09005 0.00020 0.00000 -0.00028 -0.00029 1.08977 D31 0.98597 0.00019 0.00000 -0.00037 -0.00038 0.98559 D32 -1.06648 -0.00014 0.00000 -0.00608 -0.00608 -1.07256 D33 3.13059 -0.00003 0.00000 -0.00356 -0.00357 3.12702 D34 3.12084 -0.00007 0.00000 -0.00666 -0.00666 3.11418 D35 1.06839 -0.00040 0.00000 -0.01236 -0.01235 1.05603 D36 -1.01772 -0.00029 0.00000 -0.00985 -0.00985 -1.02757 D37 -1.12611 0.00034 0.00000 -0.00018 -0.00017 -1.12628 D38 3.10463 0.00001 0.00000 -0.00588 -0.00587 3.09876 D39 1.01852 0.00012 0.00000 -0.00336 -0.00336 1.01515 D40 0.91001 -0.00013 0.00000 -0.00343 -0.00343 0.90658 D41 3.07986 -0.00007 0.00000 -0.00249 -0.00249 3.07737 D42 -1.15138 -0.00002 0.00000 -0.00136 -0.00137 -1.15275 D43 3.05674 -0.00026 0.00000 -0.00601 -0.00600 3.05074 D44 -1.05659 -0.00021 0.00000 -0.00507 -0.00507 -1.06166 D45 0.99535 -0.00016 0.00000 -0.00394 -0.00394 0.99141 D46 -1.21902 0.00019 0.00000 0.00091 0.00092 -1.21810 D47 0.95083 0.00025 0.00000 0.00185 0.00186 0.95269 D48 3.00278 0.00029 0.00000 0.00298 0.00298 3.00576 D49 3.07078 -0.00015 0.00000 -0.00544 -0.00544 3.06534 D50 0.94133 0.00047 0.00000 0.00045 0.00046 0.94179 D51 -1.09920 -0.00046 0.00000 -0.00737 -0.00738 -1.10658 Item Value Threshold Converged? Maximum Force 0.020966 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.109625 0.001800 NO RMS Displacement 0.028963 0.001200 NO Predicted change in Energy=-1.348836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.025204 -2.257522 -0.234780 2 6 0 -2.479043 -1.329061 -0.579445 3 1 0 -2.458991 -1.312722 -1.669918 4 1 0 -3.524624 -1.316090 -0.264041 5 6 0 -1.732778 -0.132085 -0.001673 6 6 0 -0.265576 -0.193579 -0.423655 7 1 0 -0.221169 -0.147237 -1.515254 8 1 0 0.125839 -1.168058 -0.127764 9 6 0 0.612430 0.899576 0.171735 10 1 0 0.549445 0.874904 1.259395 11 1 0 0.268363 1.886406 -0.144571 12 6 0 2.055734 0.788843 -0.255206 13 1 0 2.172044 0.717275 -1.336757 14 1 0 2.661404 1.610847 0.123695 15 6 0 -2.402012 1.168204 -0.435121 16 1 0 -2.357672 1.287662 -1.518587 17 1 0 -1.925280 2.027729 0.033268 18 1 0 -3.453749 1.165600 -0.141925 19 8 0 -1.723132 -0.215543 1.426370 20 1 0 -2.631426 -0.234190 1.731026 21 8 0 2.598463 -0.433336 0.311247 22 8 0 3.820606 -0.632297 -0.099112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089406 0.000000 3 H 1.772129 1.090779 0.000000 4 H 1.770709 1.092194 1.764107 0.000000 5 C 2.158086 1.524298 2.168947 2.163658 0.000000 6 C 2.718791 2.492594 2.759841 3.450637 1.527917 7 H 3.057362 2.714856 2.527870 3.720828 2.139186 8 H 2.413580 2.648650 3.013389 3.656004 2.131571 9 C 4.133961 3.884366 4.209463 4.713203 2.567955 10 H 4.321280 4.172593 4.734688 4.870251 2.795149 11 H 4.737164 4.251657 4.472088 4.965582 2.845925 12 C 5.092623 5.015461 5.176942 5.964160 3.907071 13 H 5.261241 5.137472 5.067383 6.143070 4.213252 14 H 6.087453 5.963360 6.163015 6.854505 4.728886 15 C 3.452205 2.502618 2.771816 2.731527 1.525287 16 H 3.785106 2.782797 2.606754 3.116920 2.169609 17 H 4.294789 3.456893 3.787388 3.718524 2.168658 18 H 3.710408 2.713818 3.076749 2.485703 2.159953 19 O 2.649593 2.415495 3.366347 2.704453 1.430512 20 H 2.885441 2.561297 3.572028 2.438976 1.954544 21 O 5.000409 5.232277 5.502379 6.213083 4.352966 22 O 6.069041 6.356239 6.508744 7.378833 5.576717 6 7 8 9 10 6 C 0.000000 7 H 1.093484 0.000000 8 H 1.091039 1.757162 0.000000 9 C 1.523277 2.153284 2.145129 0.000000 10 H 2.153735 3.055698 2.505463 1.089761 0.000000 11 H 2.165483 2.500823 3.057833 1.091909 1.753072 12 C 2.526264 2.765547 2.751399 1.509194 2.137833 13 H 2.757789 2.550825 3.033661 2.177424 3.065563 14 H 3.481775 3.753164 3.770230 2.169449 2.508346 15 C 2.533563 2.766432 3.455809 3.086631 3.415919 16 H 2.787439 2.573634 3.759358 3.439376 4.042138 17 H 2.810268 3.167395 3.800799 2.780625 2.992767 18 H 3.477238 3.749553 4.273126 4.086925 4.251324 19 O 2.355322 3.303590 2.596403 2.876186 2.526175 20 H 3.200241 4.044160 3.453942 3.773515 3.401538 21 O 2.966527 3.371687 2.616565 2.395922 2.609396 22 O 4.122461 4.310067 3.733519 3.565443 3.849375 11 12 13 14 15 11 H 0.000000 12 C 2.100376 0.000000 13 H 2.532227 1.090139 0.000000 14 H 2.423746 1.089079 1.780692 0.000000 15 C 2.780492 4.477474 4.683831 5.113354 0.000000 16 H 3.023652 4.617694 4.569106 5.290809 1.090933 17 H 2.205373 4.179297 4.514678 4.606478 1.088781 18 H 3.791264 5.523511 5.768723 6.137091 1.091843 19 O 3.294252 4.256326 4.865944 4.925121 2.416771 20 H 4.052600 5.192415 5.778399 5.831100 2.590663 21 O 3.319388 1.452289 2.054666 2.053733 5.303464 22 O 4.354809 2.271294 2.463913 2.534776 6.486576 16 17 18 19 20 16 H 0.000000 17 H 1.772827 0.000000 18 H 1.763940 1.763569 0.000000 19 O 3.366755 2.648371 2.713326 0.000000 20 H 3.598745 2.915014 2.478623 0.958207 0.000000 21 O 5.556383 5.157360 6.276242 4.468457 5.422837 22 O 6.623614 6.333125 7.493364 5.764877 6.718378 21 22 21 O 0.000000 22 O 1.304459 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.025980 -2.249558 -0.256971 2 6 0 -2.476827 -1.316335 -0.592585 3 1 0 -2.457382 -1.289792 -1.682868 4 1 0 -3.522165 -1.302741 -0.276404 5 6 0 -1.726092 -0.127430 -0.004040 6 6 0 -0.259368 -0.189991 -0.427521 7 1 0 -0.215464 -0.133518 -1.518663 8 1 0 0.128868 -1.168555 -0.141073 9 6 0 0.622761 0.894479 0.177579 10 1 0 0.560351 0.859777 1.264998 11 1 0 0.281903 1.885424 -0.129197 12 6 0 2.065415 0.782811 -0.251309 13 1 0 2.180821 0.721037 -1.333561 14 1 0 2.674143 1.599121 0.134931 15 6 0 -2.391106 1.179179 -0.424792 16 1 0 -2.347012 1.308688 -1.507113 17 1 0 -1.911131 2.032609 0.051368 18 1 0 -3.442667 1.177430 -0.130960 19 8 0 -1.715867 -0.224372 1.423147 20 1 0 -2.624034 -0.242766 1.728195 21 8 0 2.604274 -0.446510 0.303258 22 8 0 3.825475 -0.645798 -0.109739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4162714 0.6790630 0.6506303 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.5669725956 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.5527868141 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005129 0.000162 0.000979 Ang= -0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045300775 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088666 -0.000103210 -0.000081603 2 6 -0.000525840 -0.000382358 -0.000380268 3 1 -0.000121491 -0.000133764 0.000064396 4 1 -0.000115653 -0.000267065 -0.000087104 5 6 0.000726059 -0.000510577 0.002054312 6 6 0.000038668 0.000438587 -0.000451486 7 1 0.000202836 -0.000160321 -0.000024024 8 1 0.000048054 -0.000057881 -0.000109971 9 6 0.000088790 0.000993090 -0.000747060 10 1 0.000004577 0.000143965 0.000105593 11 1 -0.000062254 -0.000189727 0.000117357 12 6 -0.000333639 -0.002352789 0.002292730 13 1 -0.000078568 0.000231680 -0.000122747 14 1 0.000224114 0.000162186 -0.000206081 15 6 -0.000427247 0.000636181 -0.000379798 16 1 -0.000060455 0.000176676 0.000047902 17 1 -0.000456243 0.000005849 -0.000041501 18 1 -0.000066537 0.000201554 -0.000113650 19 8 -0.001184679 -0.000109145 -0.001212201 20 1 0.000365053 0.000014710 0.000728469 21 8 0.004793234 0.002339081 -0.003472982 22 8 -0.002970114 -0.001076721 0.002019718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793234 RMS 0.001087821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004593498 RMS 0.000720439 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.35D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3807D-01 Trust test= 9.45D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00269 0.00286 0.00298 0.00497 Eigenvalues --- 0.00818 0.01121 0.03305 0.03550 0.04315 Eigenvalues --- 0.04753 0.04855 0.05311 0.05439 0.05452 Eigenvalues --- 0.05519 0.05583 0.05585 0.05849 0.06492 Eigenvalues --- 0.08379 0.08588 0.11367 0.12212 0.12390 Eigenvalues --- 0.13558 0.15958 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16220 0.16533 Eigenvalues --- 0.21859 0.21977 0.22194 0.24707 0.28493 Eigenvalues --- 0.28789 0.28900 0.29942 0.32084 0.33893 Eigenvalues --- 0.33997 0.34029 0.34085 0.34155 0.34175 Eigenvalues --- 0.34221 0.34276 0.34316 0.34342 0.34409 Eigenvalues --- 0.35432 0.36500 0.39099 0.53513 0.57070 RFO step: Lambda=-2.30044857D-04 EMin= 2.31392696D-03 Quartic linear search produced a step of -0.05302. Iteration 1 RMS(Cart)= 0.02267089 RMS(Int)= 0.00020959 Iteration 2 RMS(Cart)= 0.00031614 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00003 0.00047 -0.00115 -0.00068 2.05800 R2 2.06127 -0.00007 0.00048 -0.00144 -0.00095 2.06032 R3 2.06395 0.00008 0.00049 -0.00103 -0.00054 2.06340 R4 2.88051 0.00130 0.00120 0.00116 0.00236 2.88286 R5 2.88735 0.00202 0.00137 0.00322 0.00459 2.89193 R6 2.88238 0.00145 0.00122 0.00162 0.00284 2.88522 R7 2.70328 -0.00048 0.00126 -0.00442 -0.00315 2.70013 R8 2.06639 0.00003 0.00048 -0.00117 -0.00069 2.06570 R9 2.06176 0.00004 0.00045 -0.00104 -0.00060 2.06117 R10 2.87858 0.00114 0.00121 0.00060 0.00181 2.88038 R11 2.05935 0.00010 0.00049 -0.00098 -0.00049 2.05886 R12 2.06341 -0.00019 0.00051 -0.00184 -0.00132 2.06209 R13 2.85196 0.00147 0.00111 0.00171 0.00283 2.85479 R14 2.06006 0.00010 0.00046 -0.00091 -0.00045 2.05961 R15 2.05806 0.00018 0.00049 -0.00079 -0.00029 2.05777 R16 2.74443 -0.00095 0.00138 -0.00602 -0.00464 2.73979 R17 2.06157 -0.00003 0.00049 -0.00135 -0.00086 2.06070 R18 2.05750 -0.00021 0.00045 -0.00174 -0.00129 2.05621 R19 2.06328 0.00003 0.00049 -0.00116 -0.00068 2.06261 R20 1.81075 -0.00011 0.00085 -0.00237 -0.00152 1.80923 R21 2.46507 -0.00325 0.00181 -0.00964 -0.00783 2.45724 A1 1.89800 -0.00016 -0.00016 -0.00073 -0.00090 1.89711 A2 1.89396 -0.00024 -0.00022 -0.00084 -0.00106 1.89290 A3 1.92344 0.00011 0.00014 0.00019 0.00033 1.92376 A4 1.88191 -0.00024 -0.00024 -0.00059 -0.00083 1.88108 A5 1.93711 0.00015 0.00024 0.00028 0.00053 1.93763 A6 1.92826 0.00035 0.00021 0.00163 0.00183 1.93009 A7 1.91117 -0.00015 0.00012 -0.00177 -0.00165 1.90952 A8 1.92507 -0.00026 0.00001 -0.00318 -0.00317 1.92190 A9 1.91333 0.00001 -0.00011 -0.00101 -0.00112 1.91221 A10 1.95751 0.00034 0.00028 0.00212 0.00239 1.95991 A11 1.84095 0.00010 -0.00023 0.00332 0.00309 1.84404 A12 1.91386 -0.00002 -0.00010 0.00076 0.00065 1.91451 A13 1.88914 -0.00033 -0.00006 0.00158 0.00151 1.89065 A14 1.88131 -0.00065 -0.00013 -0.00335 -0.00347 1.87783 A15 2.00056 0.00180 0.00055 0.00750 0.00804 2.00860 A16 1.86922 0.00017 -0.00018 -0.00284 -0.00302 1.86620 A17 1.91385 -0.00059 0.00003 -0.00118 -0.00117 1.91268 A18 1.90517 -0.00049 -0.00026 -0.00237 -0.00263 1.90255 A19 1.91829 -0.00004 -0.00012 0.00018 0.00007 1.91836 A20 1.93235 -0.00026 0.00005 -0.00116 -0.00112 1.93122 A21 1.96926 0.00052 0.00047 0.00145 0.00192 1.97118 A22 1.86646 0.00002 -0.00021 -0.00085 -0.00106 1.86540 A23 1.91342 -0.00030 -0.00006 -0.00177 -0.00182 1.91160 A24 1.86054 0.00004 -0.00017 0.00204 0.00187 1.86242 A25 1.96873 -0.00054 0.00021 -0.00385 -0.00364 1.96509 A26 1.95849 -0.00010 0.00007 -0.00023 -0.00017 1.95832 A27 1.88472 0.00160 0.00025 0.00735 0.00760 1.89232 A28 1.91281 0.00002 -0.00020 -0.00280 -0.00301 1.90980 A29 1.86696 -0.00037 -0.00015 0.00048 0.00034 1.86730 A30 1.86675 -0.00059 -0.00021 -0.00053 -0.00075 1.86599 A31 1.93665 0.00017 0.00025 0.00060 0.00085 1.93750 A32 1.93759 0.00036 0.00019 0.00174 0.00193 1.93952 A33 1.92229 0.00020 0.00019 0.00031 0.00050 1.92279 A34 1.89970 -0.00020 -0.00018 -0.00005 -0.00023 1.89947 A35 1.88190 -0.00021 -0.00027 -0.00075 -0.00102 1.88087 A36 1.88403 -0.00034 -0.00021 -0.00199 -0.00220 1.88183 A37 1.88824 0.00146 0.00058 0.00708 0.00767 1.89591 A38 1.93455 0.00459 0.00076 0.01540 0.01617 1.95071 D1 1.02096 -0.00006 -0.00019 -0.00508 -0.00527 1.01569 D2 -3.09995 0.00009 0.00026 -0.00577 -0.00551 -3.10546 D3 -0.99087 -0.00010 0.00008 -0.00750 -0.00743 -0.99830 D4 -1.08269 -0.00004 -0.00024 -0.00447 -0.00471 -1.08740 D5 1.07959 0.00011 0.00022 -0.00516 -0.00494 1.07464 D6 -3.09452 -0.00008 0.00003 -0.00689 -0.00686 -3.10138 D7 3.11384 -0.00007 -0.00024 -0.00497 -0.00521 3.10863 D8 -1.00707 0.00008 0.00022 -0.00566 -0.00544 -1.01252 D9 1.10201 -0.00011 0.00003 -0.00739 -0.00736 1.09465 D10 1.07016 -0.00025 0.00109 -0.01609 -0.01500 1.05515 D11 -0.94610 0.00005 0.00140 -0.01184 -0.01044 -0.95654 D12 -3.07104 -0.00003 0.00147 -0.01128 -0.00980 -3.08084 D13 -1.07296 -0.00004 0.00079 -0.01221 -0.01142 -1.08437 D14 -3.08921 0.00026 0.00110 -0.00795 -0.00685 -3.09606 D15 1.06903 0.00018 0.00117 -0.00739 -0.00621 1.06282 D16 3.12776 -0.00026 0.00090 -0.01635 -0.01545 3.11230 D17 1.11150 0.00004 0.00120 -0.01209 -0.01089 1.10061 D18 -1.01344 -0.00004 0.00127 -0.01153 -0.01025 -1.02369 D19 -1.10334 -0.00003 0.00015 -0.02358 -0.02343 -1.12677 D20 3.06486 -0.00013 0.00008 -0.02511 -0.02503 3.03983 D21 0.97913 -0.00006 0.00009 -0.02394 -0.02384 0.95529 D22 1.03190 -0.00018 0.00052 -0.02667 -0.02615 1.00575 D23 -1.08309 -0.00028 0.00044 -0.02819 -0.02775 -1.11084 D24 3.11437 -0.00021 0.00046 -0.02702 -0.02656 3.08781 D25 3.07109 0.00014 0.00035 -0.02079 -0.02045 3.05064 D26 0.95610 0.00004 0.00027 -0.02232 -0.02205 0.93405 D27 -1.12963 0.00011 0.00029 -0.02115 -0.02086 -1.15049 D28 -1.02608 0.00004 0.00014 -0.00195 -0.00181 -1.02790 D29 -3.08223 0.00016 0.00017 -0.00118 -0.00101 -3.08324 D30 1.08977 -0.00029 0.00002 -0.00604 -0.00603 1.08374 D31 0.98559 -0.00024 0.00002 -0.02757 -0.02756 0.95803 D32 -1.07256 -0.00008 0.00032 -0.02594 -0.02561 -1.09817 D33 3.12702 -0.00029 0.00019 -0.02870 -0.02851 3.09851 D34 3.11418 0.00016 0.00035 -0.02111 -0.02075 3.09343 D35 1.05603 0.00031 0.00066 -0.01947 -0.01881 1.03722 D36 -1.02757 0.00010 0.00052 -0.02223 -0.02171 -1.04929 D37 -1.12628 -0.00026 0.00001 -0.02658 -0.02657 -1.15285 D38 3.09876 -0.00010 0.00031 -0.02494 -0.02463 3.07413 D39 1.01515 -0.00031 0.00018 -0.02771 -0.02753 0.98763 D40 0.90658 0.00020 0.00018 -0.00047 -0.00029 0.90629 D41 3.07737 -0.00028 0.00013 -0.00740 -0.00727 3.07010 D42 -1.15275 -0.00006 0.00007 -0.00355 -0.00348 -1.15622 D43 3.05074 0.00029 0.00032 -0.00051 -0.00020 3.05054 D44 -1.06166 -0.00019 0.00027 -0.00745 -0.00718 -1.06884 D45 0.99141 0.00003 0.00021 -0.00360 -0.00339 0.98802 D46 -1.21810 0.00019 -0.00005 -0.00129 -0.00134 -1.21944 D47 0.95269 -0.00029 -0.00010 -0.00822 -0.00832 0.94436 D48 3.00576 -0.00007 -0.00016 -0.00438 -0.00453 3.00123 D49 3.06534 -0.00013 0.00029 -0.00261 -0.00232 3.06302 D50 0.94179 -0.00017 -0.00002 -0.00241 -0.00244 0.93934 D51 -1.10658 0.00029 0.00039 0.00086 0.00125 -1.10533 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.086614 0.001800 NO RMS Displacement 0.022646 0.001200 NO Predicted change in Energy=-1.185086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.014678 -2.256445 -0.254240 2 6 0 -2.478004 -1.327586 -0.583745 3 1 0 -2.468240 -1.299579 -1.673617 4 1 0 -3.520677 -1.327415 -0.259564 5 6 0 -1.734261 -0.130852 0.001031 6 6 0 -0.267156 -0.183196 -0.431193 7 1 0 -0.228836 -0.143163 -1.522908 8 1 0 0.129301 -1.155179 -0.134971 9 6 0 0.617723 0.912466 0.151728 10 1 0 0.545394 0.908772 1.238820 11 1 0 0.284764 1.895694 -0.184631 12 6 0 2.065659 0.780447 -0.258439 13 1 0 2.188373 0.687426 -1.337406 14 1 0 2.673406 1.607609 0.105156 15 6 0 -2.416301 1.168436 -0.420594 16 1 0 -2.358130 1.307958 -1.500544 17 1 0 -1.961643 2.026972 0.069467 18 1 0 -3.471934 1.146247 -0.144028 19 8 0 -1.719890 -0.226521 1.426597 20 1 0 -2.624011 -0.250543 1.740610 21 8 0 2.601409 -0.429183 0.334677 22 8 0 3.821405 -0.657035 -0.053278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089047 0.000000 3 H 1.770859 1.090276 0.000000 4 H 1.769508 1.091906 1.762936 0.000000 5 C 2.159154 1.525546 2.170045 2.165861 0.000000 6 C 2.717261 2.494143 2.763096 3.453128 1.530345 7 H 3.043799 2.709916 2.524865 3.719504 2.142159 8 H 2.413225 2.651257 3.022499 3.656163 2.130870 9 C 4.139607 3.891309 4.212861 4.723620 2.577412 10 H 4.336104 4.178992 4.737203 4.876332 2.794596 11 H 4.746846 4.264002 4.472794 4.987527 2.866674 12 C 5.086441 5.019413 5.185122 5.970782 3.916272 13 H 5.244546 5.138420 5.073981 6.149356 4.224695 14 H 6.085903 5.968834 6.168655 6.863968 4.739264 15 C 3.452359 2.502109 2.768368 2.734017 1.526792 16 H 3.791597 2.793024 2.615594 3.136358 2.171201 17 H 4.295959 3.456353 3.789582 3.713592 2.170851 18 H 3.703249 2.702054 3.054359 2.476838 2.161372 19 O 2.651925 2.414240 3.364938 2.701470 1.428845 20 H 2.893848 2.565923 3.575148 2.442204 1.957579 21 O 4.999397 5.239376 5.521972 6.216098 4.358710 22 O 6.054615 6.357168 6.526714 7.375509 5.580792 6 7 8 9 10 6 C 0.000000 7 H 1.093120 0.000000 8 H 1.090723 1.754653 0.000000 9 C 1.524232 2.153002 2.143808 0.000000 10 H 2.154431 3.055018 2.514027 1.089502 0.000000 11 H 2.164993 2.492330 3.055236 1.091208 1.751615 12 C 2.529917 2.777885 2.740689 1.510690 2.137629 13 H 2.758410 2.562653 3.013440 2.176029 3.063546 14 H 3.484474 3.760160 3.763394 2.170536 2.510379 15 C 2.538867 2.778559 3.458447 3.098125 3.404808 16 H 2.781946 2.576848 3.757545 3.426677 4.011721 17 H 2.829628 3.201213 3.813126 2.811053 2.983787 18 H 3.481449 3.752542 4.273820 4.106996 4.255300 19 O 2.358749 3.306020 2.592374 2.896035 2.540799 20 H 3.205624 4.049560 3.452085 3.792885 3.411880 21 O 2.979216 3.397457 2.618961 2.401770 2.614345 22 O 4.133240 4.339162 3.726453 3.573365 3.854026 11 12 13 14 15 11 H 0.000000 12 C 2.102573 0.000000 13 H 2.532298 1.089900 0.000000 14 H 2.423341 1.088923 1.778476 0.000000 15 C 2.807194 4.501644 4.719634 5.135602 0.000000 16 H 3.010307 4.625041 4.591553 5.290030 1.090478 17 H 2.264540 4.228535 4.582173 4.654119 1.088099 18 H 3.830939 5.550841 5.802908 6.167670 1.091486 19 O 3.334440 4.264236 4.873349 4.940778 2.417231 20 H 4.095590 5.201167 5.789042 5.847227 2.593732 21 O 3.322887 1.449833 2.052626 2.050947 5.319796 22 O 4.363658 2.278396 2.474540 2.543936 6.509704 16 17 18 19 20 16 H 0.000000 17 H 1.771756 0.000000 18 H 1.762625 1.761317 0.000000 19 O 3.366026 2.641681 2.724154 0.000000 20 H 3.606202 2.901470 2.494365 0.957401 0.000000 21 O 5.566212 5.188880 6.292585 4.461724 5.414200 22 O 6.643976 6.376723 7.513511 5.751636 6.702735 21 22 21 O 0.000000 22 O 1.300314 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.012055 -2.245956 -0.312862 2 6 0 -2.475970 -1.308009 -0.614627 3 1 0 -2.471707 -1.250392 -1.703370 4 1 0 -3.516983 -1.315587 -0.285241 5 6 0 -1.727881 -0.128376 -0.001343 6 6 0 -0.263050 -0.170448 -0.442316 7 1 0 -0.230227 -0.100788 -1.532721 8 1 0 0.133778 -1.150530 -0.174652 9 6 0 0.626047 0.908057 0.165645 10 1 0 0.559233 0.874883 1.252590 11 1 0 0.292525 1.900406 -0.142158 12 6 0 2.071728 0.785759 -0.255346 13 1 0 2.188855 0.721982 -1.337056 14 1 0 2.682272 1.602109 0.127490 15 6 0 -2.410545 1.182590 -0.384007 16 1 0 -2.357695 1.351363 -1.460048 17 1 0 -1.952409 2.027021 0.126882 18 1 0 -3.464785 1.153968 -0.102759 19 8 0 -1.706383 -0.262782 1.421004 20 1 0 -2.608925 -0.294409 1.738860 21 8 0 2.609078 -0.440095 0.301926 22 8 0 3.826824 -0.658561 -0.098304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4036146 0.6773685 0.6485179 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1075827500 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.0934026987 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007950 -0.000571 -0.000573 Ang= -0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045404986 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000080809 -0.000303736 0.000040591 2 6 0.000030026 -0.000240805 -0.000352775 3 1 -0.000074203 -0.000058986 -0.000294004 4 1 -0.000184505 -0.000010795 0.000106704 5 6 0.000067859 -0.000088993 0.000911892 6 6 -0.000028751 0.000007154 0.000094330 7 1 -0.000104479 0.000020668 -0.000225388 8 1 0.000073976 -0.000367943 0.000087947 9 6 -0.000175981 -0.000073158 0.000060531 10 1 -0.000118297 -0.000009843 0.000440462 11 1 -0.000090863 0.000338728 -0.000138873 12 6 0.000488577 -0.000817486 0.000303901 13 1 0.000078838 0.000164642 -0.000512863 14 1 0.000136604 0.000470666 -0.000043640 15 6 -0.000002798 0.000147429 -0.000262381 16 1 -0.000019343 0.000111984 -0.000260753 17 1 0.000416350 0.000284475 0.000169410 18 1 -0.000281374 0.000041662 0.000048669 19 8 0.000768128 0.000027005 -0.000505415 20 1 -0.000502996 0.000052501 0.000281856 21 8 -0.000111009 0.000053692 0.000062924 22 8 -0.000446570 0.000251139 -0.000013121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911892 RMS 0.000286527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781242 RMS 0.000231318 Search for a local minimum. Step number 3 out of a maximum of 120 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= -1.04D-04 DEPred=-1.19D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.6857D-01 3.4471D-01 Trust test= 8.79D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00215 0.00281 0.00283 0.00303 0.00495 Eigenvalues --- 0.00818 0.01118 0.03288 0.03545 0.04303 Eigenvalues --- 0.04773 0.04851 0.05264 0.05355 0.05434 Eigenvalues --- 0.05513 0.05571 0.05579 0.06147 0.06508 Eigenvalues --- 0.08395 0.08681 0.11390 0.12241 0.12433 Eigenvalues --- 0.13597 0.15718 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16260 0.16535 Eigenvalues --- 0.21915 0.21945 0.22842 0.26216 0.28767 Eigenvalues --- 0.28794 0.29263 0.30033 0.31744 0.33892 Eigenvalues --- 0.34004 0.34030 0.34082 0.34158 0.34184 Eigenvalues --- 0.34230 0.34279 0.34324 0.34344 0.34404 Eigenvalues --- 0.35705 0.37052 0.39233 0.53828 0.55099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18640587D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90680 0.09320 Iteration 1 RMS(Cart)= 0.01475562 RMS(Int)= 0.00007914 Iteration 2 RMS(Cart)= 0.00010482 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 0.00031 0.00006 0.00061 0.00068 2.05868 R2 2.06032 0.00029 0.00009 0.00051 0.00060 2.06093 R3 2.06340 0.00021 0.00005 0.00040 0.00045 2.06385 R4 2.88286 0.00075 -0.00022 0.00286 0.00264 2.88550 R5 2.89193 -0.00032 -0.00043 0.00007 -0.00036 2.89157 R6 2.88522 0.00053 -0.00027 0.00232 0.00206 2.88728 R7 2.70013 -0.00023 0.00029 -0.00135 -0.00105 2.69907 R8 2.06570 0.00022 0.00006 0.00040 0.00047 2.06616 R9 2.06117 0.00038 0.00006 0.00083 0.00089 2.06205 R10 2.88038 0.00019 -0.00017 0.00100 0.00083 2.88122 R11 2.05886 0.00045 0.00005 0.00103 0.00108 2.05994 R12 2.06209 0.00038 0.00012 0.00064 0.00077 2.06285 R13 2.85479 0.00018 -0.00026 0.00120 0.00094 2.85573 R14 2.05961 0.00050 0.00004 0.00119 0.00123 2.06084 R15 2.05777 0.00042 0.00003 0.00100 0.00103 2.05880 R16 2.73979 -0.00044 0.00043 -0.00229 -0.00186 2.73793 R17 2.06070 0.00027 0.00008 0.00048 0.00056 2.06127 R18 2.05621 0.00048 0.00012 0.00090 0.00102 2.05723 R19 2.06261 0.00028 0.00006 0.00056 0.00063 2.06323 R20 1.80923 0.00057 0.00014 0.00053 0.00067 1.80990 R21 2.45724 -0.00046 0.00073 -0.00268 -0.00195 2.45529 A1 1.89711 -0.00009 0.00008 -0.00046 -0.00038 1.89673 A2 1.89290 -0.00004 0.00010 -0.00071 -0.00061 1.89229 A3 1.92376 0.00010 -0.00003 0.00067 0.00064 1.92441 A4 1.88108 -0.00004 0.00008 -0.00045 -0.00037 1.88071 A5 1.93763 0.00013 -0.00005 0.00098 0.00093 1.93856 A6 1.93009 -0.00007 -0.00017 -0.00011 -0.00028 1.92981 A7 1.90952 0.00014 0.00015 0.00020 0.00035 1.90988 A8 1.92190 0.00019 0.00030 0.00132 0.00162 1.92351 A9 1.91221 0.00005 0.00010 0.00199 0.00209 1.91431 A10 1.95991 -0.00037 -0.00022 -0.00299 -0.00321 1.95670 A11 1.84404 -0.00010 -0.00029 -0.00132 -0.00161 1.84243 A12 1.91451 0.00010 -0.00006 0.00080 0.00074 1.91525 A13 1.89065 0.00017 -0.00014 -0.00041 -0.00055 1.89010 A14 1.87783 0.00020 0.00032 0.00033 0.00066 1.87849 A15 2.00860 -0.00078 -0.00075 -0.00161 -0.00236 2.00624 A16 1.86620 -0.00010 0.00028 0.00012 0.00041 1.86661 A17 1.91268 0.00022 0.00011 -0.00024 -0.00013 1.91255 A18 1.90255 0.00033 0.00024 0.00191 0.00216 1.90470 A19 1.91836 -0.00004 -0.00001 0.00004 0.00003 1.91839 A20 1.93122 -0.00001 0.00010 -0.00076 -0.00065 1.93057 A21 1.97118 0.00002 -0.00018 0.00057 0.00039 1.97157 A22 1.86540 0.00001 0.00010 -0.00028 -0.00019 1.86521 A23 1.91160 0.00007 0.00017 0.00051 0.00068 1.91228 A24 1.86242 -0.00004 -0.00017 -0.00012 -0.00030 1.86212 A25 1.96509 0.00007 0.00034 -0.00087 -0.00053 1.96456 A26 1.95832 0.00000 0.00002 -0.00056 -0.00054 1.95777 A27 1.89232 -0.00043 -0.00071 0.00046 -0.00025 1.89207 A28 1.90980 -0.00013 0.00028 -0.00204 -0.00176 1.90804 A29 1.86730 0.00024 -0.00003 0.00178 0.00175 1.86904 A30 1.86599 0.00026 0.00007 0.00153 0.00160 1.86760 A31 1.93750 0.00014 -0.00008 0.00086 0.00078 1.93827 A32 1.93952 -0.00030 -0.00018 -0.00148 -0.00166 1.93786 A33 1.92279 0.00013 -0.00005 0.00121 0.00117 1.92396 A34 1.89947 0.00000 0.00002 -0.00073 -0.00071 1.89877 A35 1.88087 -0.00008 0.00010 -0.00015 -0.00006 1.88081 A36 1.88183 0.00011 0.00021 0.00029 0.00050 1.88233 A37 1.89591 0.00017 -0.00071 0.00286 0.00214 1.89805 A38 1.95071 -0.00055 -0.00151 0.00198 0.00047 1.95118 D1 1.01569 0.00008 0.00049 -0.00620 -0.00571 1.00998 D2 -3.10546 -0.00017 0.00051 -0.00894 -0.00843 -3.11389 D3 -0.99830 0.00010 0.00069 -0.00584 -0.00515 -1.00344 D4 -1.08740 0.00004 0.00044 -0.00671 -0.00627 -1.09367 D5 1.07464 -0.00021 0.00046 -0.00945 -0.00899 1.06565 D6 -3.10138 0.00006 0.00064 -0.00635 -0.00571 -3.10709 D7 3.10863 0.00005 0.00049 -0.00672 -0.00623 3.10240 D8 -1.01252 -0.00020 0.00051 -0.00946 -0.00895 -1.02147 D9 1.09465 0.00007 0.00069 -0.00636 -0.00567 1.08898 D10 1.05515 0.00002 0.00140 -0.02048 -0.01908 1.03607 D11 -0.95654 -0.00004 0.00097 -0.02059 -0.01962 -0.97616 D12 -3.08084 -0.00010 0.00091 -0.02224 -0.02133 -3.10217 D13 -1.08437 -0.00006 0.00106 -0.02028 -0.01921 -1.10359 D14 -3.09606 -0.00013 0.00064 -0.02039 -0.01975 -3.11581 D15 1.06282 -0.00019 0.00058 -0.02204 -0.02146 1.04136 D16 3.11230 0.00009 0.00144 -0.01877 -0.01733 3.09497 D17 1.10061 0.00003 0.00102 -0.01888 -0.01786 1.08275 D18 -1.02369 -0.00003 0.00096 -0.02052 -0.01957 -1.04326 D19 -1.12677 0.00003 0.00218 0.00552 0.00770 -1.11906 D20 3.03983 0.00014 0.00233 0.00687 0.00920 3.04903 D21 0.95529 0.00011 0.00222 0.00666 0.00888 0.96417 D22 1.00575 0.00009 0.00244 0.00465 0.00709 1.01284 D23 -1.11084 0.00019 0.00259 0.00600 0.00859 -1.10225 D24 3.08781 0.00016 0.00248 0.00579 0.00827 3.09608 D25 3.05064 -0.00021 0.00191 0.00170 0.00360 3.05424 D26 0.93405 -0.00010 0.00205 0.00305 0.00510 0.93915 D27 -1.15049 -0.00013 0.00194 0.00284 0.00478 -1.14571 D28 -1.02790 -0.00011 0.00017 -0.00502 -0.00485 -1.03275 D29 -3.08324 -0.00024 0.00009 -0.00553 -0.00544 -3.08868 D30 1.08374 0.00022 0.00056 -0.00162 -0.00106 1.08268 D31 0.95803 0.00002 0.00257 -0.00639 -0.00382 0.95421 D32 -1.09817 0.00004 0.00239 -0.00560 -0.00321 -1.10139 D33 3.09851 0.00009 0.00266 -0.00530 -0.00264 3.09587 D34 3.09343 -0.00015 0.00193 -0.00827 -0.00634 3.08709 D35 1.03722 -0.00013 0.00175 -0.00748 -0.00573 1.03149 D36 -1.04929 -0.00008 0.00202 -0.00718 -0.00515 -1.05444 D37 -1.15285 0.00004 0.00248 -0.00716 -0.00469 -1.15753 D38 3.07413 0.00006 0.00230 -0.00638 -0.00408 3.07005 D39 0.98763 0.00011 0.00257 -0.00607 -0.00351 0.98412 D40 0.90629 0.00003 0.00003 -0.00250 -0.00248 0.90382 D41 3.07010 -0.00008 0.00068 -0.00633 -0.00565 3.06445 D42 -1.15622 -0.00003 0.00032 -0.00448 -0.00416 -1.16038 D43 3.05054 0.00004 0.00002 -0.00168 -0.00166 3.04888 D44 -1.06884 -0.00007 0.00067 -0.00550 -0.00483 -1.07367 D45 0.98802 -0.00002 0.00032 -0.00366 -0.00334 0.98468 D46 -1.21944 0.00006 0.00013 -0.00182 -0.00170 -1.22114 D47 0.94436 -0.00005 0.00078 -0.00565 -0.00487 0.93949 D48 3.00123 0.00000 0.00042 -0.00380 -0.00338 2.99785 D49 3.06302 0.00000 0.00022 -0.00293 -0.00272 3.06030 D50 0.93934 0.00002 0.00023 -0.00318 -0.00295 0.93639 D51 -1.10533 -0.00009 -0.00012 -0.00247 -0.00258 -1.10792 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.046861 0.001800 NO RMS Displacement 0.014766 0.001200 NO Predicted change in Energy=-1.795929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021036 -2.260765 -0.275400 2 6 0 -2.483458 -1.326676 -0.592336 3 1 0 -2.479422 -1.287208 -1.682209 4 1 0 -3.524741 -1.327914 -0.262934 5 6 0 -1.733883 -0.136963 0.002873 6 6 0 -0.267062 -0.191667 -0.429348 7 1 0 -0.229814 -0.162438 -1.521689 8 1 0 0.131764 -1.160145 -0.123264 9 6 0 0.613360 0.914389 0.141729 10 1 0 0.537032 0.925592 1.229069 11 1 0 0.278311 1.892169 -0.209428 12 6 0 2.063417 0.781534 -0.262461 13 1 0 2.189040 0.672284 -1.340229 14 1 0 2.666217 1.618773 0.087694 15 6 0 -2.406754 1.171081 -0.410265 16 1 0 -2.352525 1.315667 -1.490056 17 1 0 -1.940014 2.022837 0.081470 18 1 0 -3.461495 1.158613 -0.128431 19 8 0 -1.717875 -0.242236 1.427186 20 1 0 -2.621281 -0.260484 1.744713 21 8 0 2.601987 -0.414753 0.352363 22 8 0 3.821905 -0.646361 -0.030119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089405 0.000000 3 H 1.771170 1.090595 0.000000 4 H 1.769602 1.092143 1.763148 0.000000 5 C 2.161116 1.526942 2.172186 2.167068 0.000000 6 C 2.716853 2.495441 2.768466 3.454160 1.530155 7 H 3.027323 2.701492 2.520240 3.714746 2.141767 8 H 2.422614 2.662170 3.043804 3.663015 2.131538 9 C 4.146762 3.892493 4.211778 4.723933 2.575689 10 H 4.354309 4.184924 4.740360 4.878766 2.790992 11 H 4.747442 4.258515 4.458992 4.983472 2.865550 12 C 5.092986 5.022693 5.189679 5.973046 3.915806 13 H 5.240360 5.136869 5.074553 6.148873 4.224705 14 H 6.095325 5.971370 6.168863 6.865410 4.738215 15 C 3.456086 2.505559 2.768809 2.741637 1.527881 16 H 3.791587 2.793747 2.613040 3.141406 2.172945 17 H 4.299205 3.459565 3.789185 3.722567 2.171038 18 H 3.713309 2.710798 3.059531 2.490965 2.163423 19 O 2.658038 2.416733 3.367530 2.701845 1.428288 20 H 2.905560 2.572462 3.580235 2.446691 1.958760 21 O 5.017388 5.252220 5.542686 6.224889 4.358794 22 O 6.066830 6.366830 6.545747 7.381865 5.579190 6 7 8 9 10 6 C 0.000000 7 H 1.093367 0.000000 8 H 1.091192 1.755492 0.000000 9 C 1.524674 2.153476 2.146124 0.000000 10 H 2.155268 3.055901 2.518600 1.090073 0.000000 11 H 2.165218 2.490307 3.057045 1.091615 1.752279 12 C 2.531028 2.781304 2.742404 1.511187 2.138987 13 H 2.758360 2.565257 3.011841 2.176599 3.065059 14 H 3.485563 3.761625 3.767007 2.171013 2.513298 15 C 2.536874 2.784350 3.458477 3.080856 3.378396 16 H 2.783220 2.586832 3.764234 3.408844 3.986896 17 H 2.822009 3.204736 3.803362 2.784243 2.942225 18 H 3.481122 3.759003 4.276468 4.091096 4.229104 19 O 2.356722 3.304022 2.582174 2.902557 2.547092 20 H 3.205250 4.049459 3.446446 3.796417 3.412859 21 O 2.981993 3.405118 2.623706 2.401171 2.613270 22 O 4.133495 4.344582 3.726901 3.572148 3.853178 11 12 13 14 15 11 H 0.000000 12 C 2.103076 0.000000 13 H 2.533321 1.090551 0.000000 14 H 2.421802 1.089470 1.778343 0.000000 15 C 2.787450 4.489546 4.715396 5.116974 0.000000 16 H 2.982224 4.614416 4.589358 5.269624 1.090776 17 H 2.241129 4.205542 4.571029 4.623924 1.088641 18 H 3.811930 5.539387 5.799441 6.148765 1.091817 19 O 3.349470 4.266285 4.874312 4.947510 2.418315 20 H 4.106119 5.202014 5.790174 5.851064 2.596023 21 O 3.322194 1.448851 2.053544 2.051683 5.308857 22 O 4.362723 2.277092 2.474159 2.545649 6.499524 16 17 18 19 20 16 H 0.000000 17 H 1.771990 0.000000 18 H 1.763094 1.762341 0.000000 19 O 3.367513 2.644023 2.724432 0.000000 20 H 3.608353 2.905866 2.495689 0.957757 0.000000 21 O 5.562019 5.161880 6.282711 4.454909 5.407862 22 O 6.641127 6.351125 7.504366 5.742493 6.694295 21 22 21 O 0.000000 22 O 1.299283 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.026327 -2.240421 -0.354735 2 6 0 -2.487194 -1.293354 -0.633068 3 1 0 -2.491299 -1.213316 -1.720714 4 1 0 -3.525931 -1.302757 -0.295854 5 6 0 -1.728074 -0.129614 0.000177 6 6 0 -0.264835 -0.173961 -0.445174 7 1 0 -0.235792 -0.104195 -1.535926 8 1 0 0.132210 -1.154739 -0.178471 9 6 0 0.624588 0.906563 0.159825 10 1 0 0.556600 0.877541 1.247389 11 1 0 0.291014 1.898064 -0.152068 12 6 0 2.070947 0.783142 -0.260294 13 1 0 2.187887 0.713634 -1.342327 14 1 0 2.679937 1.604366 0.116093 15 6 0 -2.398532 1.195562 -0.358728 16 1 0 -2.351925 1.380069 -1.432776 17 1 0 -1.924456 2.026554 0.160735 18 1 0 -3.451137 1.176762 -0.069360 19 8 0 -1.701654 -0.287951 1.419416 20 1 0 -2.602682 -0.314454 1.743059 21 8 0 2.609120 -0.437342 0.305356 22 8 0 3.825096 -0.659348 -0.094957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4006764 0.6778425 0.6489764 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1301872979 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1159983076 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005097 -0.000311 0.000695 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045419153 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045139 -0.000064384 0.000048461 2 6 0.000064211 0.000115368 0.000031511 3 1 0.000015946 0.000049061 -0.000040579 4 1 -0.000047273 0.000025923 0.000079633 5 6 -0.000073864 0.000004339 0.000162950 6 6 0.000113522 0.000047833 -0.000104181 7 1 0.000002934 0.000042386 -0.000069040 8 1 -0.000034977 -0.000051931 0.000048721 9 6 0.000021306 -0.000107992 0.000060850 10 1 -0.000008220 -0.000044562 0.000117426 11 1 0.000122325 0.000024482 -0.000078957 12 6 0.000154720 -0.000114729 -0.000003590 13 1 0.000031098 0.000020465 -0.000101943 14 1 0.000026010 0.000128171 -0.000008507 15 6 -0.000157152 -0.000070990 0.000005026 16 1 0.000033665 -0.000006993 -0.000077270 17 1 0.000001139 -0.000005448 0.000064781 18 1 -0.000074335 -0.000043648 -0.000005664 19 8 0.000265099 -0.000077514 -0.000222261 20 1 -0.000203939 0.000088109 0.000010384 21 8 -0.000850293 0.000008692 0.000384156 22 8 0.000552939 0.000033363 -0.000301908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850293 RMS 0.000161591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602195 RMS 0.000102321 Search for a local minimum. Step number 4 out of a maximum of 120 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= -1.42D-05 DEPred=-1.80D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 5.7973D-01 2.0809D-01 Trust test= 7.89D-01 RLast= 6.94D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00218 0.00270 0.00288 0.00349 0.00491 Eigenvalues --- 0.00812 0.01091 0.03369 0.03548 0.04351 Eigenvalues --- 0.04775 0.04862 0.05262 0.05298 0.05441 Eigenvalues --- 0.05505 0.05568 0.05571 0.06203 0.06756 Eigenvalues --- 0.08436 0.08641 0.11358 0.12256 0.12385 Eigenvalues --- 0.13607 0.15727 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16234 0.16364 0.16822 Eigenvalues --- 0.21907 0.22132 0.23624 0.26766 0.28549 Eigenvalues --- 0.28819 0.29353 0.30237 0.31033 0.33846 Eigenvalues --- 0.33969 0.34037 0.34069 0.34139 0.34177 Eigenvalues --- 0.34220 0.34276 0.34315 0.34324 0.34347 Eigenvalues --- 0.34751 0.36830 0.39208 0.53975 0.57447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.33763516D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79304 0.19327 0.01369 Iteration 1 RMS(Cart)= 0.00618776 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00009 -0.00013 0.00046 0.00033 2.05900 R2 2.06093 0.00004 -0.00011 0.00032 0.00021 2.06114 R3 2.06385 0.00007 -0.00009 0.00032 0.00024 2.06409 R4 2.88550 -0.00018 -0.00058 0.00058 0.00000 2.88550 R5 2.89157 0.00014 0.00001 0.00024 0.00026 2.89183 R6 2.88728 -0.00002 -0.00046 0.00078 0.00032 2.88759 R7 2.69907 -0.00021 0.00026 -0.00090 -0.00064 2.69843 R8 2.06616 0.00007 -0.00009 0.00033 0.00025 2.06641 R9 2.06205 0.00005 -0.00018 0.00045 0.00028 2.06233 R10 2.88122 0.00002 -0.00020 0.00037 0.00017 2.88139 R11 2.05994 0.00012 -0.00022 0.00069 0.00047 2.06041 R12 2.06285 0.00001 -0.00014 0.00031 0.00017 2.06302 R13 2.85573 -0.00008 -0.00023 0.00017 -0.00006 2.85567 R14 2.06084 0.00010 -0.00025 0.00072 0.00047 2.06131 R15 2.05880 0.00011 -0.00021 0.00065 0.00044 2.05924 R16 2.73793 -0.00011 0.00045 -0.00107 -0.00062 2.73731 R17 2.06127 0.00008 -0.00010 0.00038 0.00028 2.06155 R18 2.05723 0.00003 -0.00019 0.00045 0.00026 2.05749 R19 2.06323 0.00007 -0.00012 0.00040 0.00028 2.06351 R20 1.80990 0.00019 -0.00012 0.00052 0.00040 1.81030 R21 2.45529 0.00060 0.00051 -0.00015 0.00036 2.45565 A1 1.89673 0.00004 0.00009 0.00014 0.00023 1.89696 A2 1.89229 0.00003 0.00014 -0.00023 -0.00009 1.89221 A3 1.92441 -0.00001 -0.00014 0.00021 0.00007 1.92448 A4 1.88071 0.00006 0.00009 0.00015 0.00024 1.88096 A5 1.93856 -0.00005 -0.00020 0.00020 0.00000 1.93857 A6 1.92981 -0.00007 0.00003 -0.00048 -0.00045 1.92936 A7 1.90988 -0.00004 -0.00005 -0.00006 -0.00011 1.90977 A8 1.92351 -0.00013 -0.00029 -0.00001 -0.00030 1.92321 A9 1.91431 0.00004 -0.00042 0.00050 0.00008 1.91439 A10 1.95670 0.00020 0.00063 0.00009 0.00072 1.95742 A11 1.84243 -0.00007 0.00029 -0.00085 -0.00056 1.84187 A12 1.91525 0.00000 -0.00016 0.00032 0.00016 1.91541 A13 1.89010 -0.00001 0.00009 0.00047 0.00056 1.89066 A14 1.87849 -0.00012 -0.00009 -0.00102 -0.00111 1.87738 A15 2.00624 0.00016 0.00038 -0.00034 0.00003 2.00627 A16 1.86661 0.00004 -0.00004 0.00034 0.00030 1.86690 A17 1.91255 -0.00003 0.00004 0.00049 0.00054 1.91309 A18 1.90470 -0.00005 -0.00041 0.00009 -0.00032 1.90438 A19 1.91839 -0.00001 -0.00001 -0.00005 -0.00006 1.91833 A20 1.93057 0.00007 0.00015 0.00023 0.00038 1.93095 A21 1.97157 -0.00004 -0.00011 -0.00011 -0.00021 1.97136 A22 1.86521 0.00003 0.00005 0.00048 0.00054 1.86575 A23 1.91228 0.00001 -0.00012 0.00013 0.00002 1.91230 A24 1.86212 -0.00006 0.00004 -0.00066 -0.00063 1.86149 A25 1.96456 0.00006 0.00016 -0.00011 0.00005 1.96462 A26 1.95777 0.00002 0.00011 -0.00024 -0.00013 1.95765 A27 1.89207 -0.00022 -0.00005 -0.00082 -0.00087 1.89120 A28 1.90804 -0.00004 0.00041 -0.00089 -0.00048 1.90755 A29 1.86904 0.00008 -0.00037 0.00099 0.00062 1.86966 A30 1.86760 0.00012 -0.00032 0.00121 0.00088 1.86848 A31 1.93827 -0.00003 -0.00017 0.00021 0.00004 1.93831 A32 1.93786 -0.00003 0.00032 -0.00080 -0.00048 1.93738 A33 1.92396 -0.00003 -0.00025 0.00027 0.00003 1.92398 A34 1.89877 0.00004 0.00015 -0.00001 0.00014 1.89891 A35 1.88081 0.00002 0.00003 0.00004 0.00007 1.88088 A36 1.88233 0.00003 -0.00007 0.00030 0.00023 1.88256 A37 1.89805 -0.00012 -0.00055 0.00036 -0.00019 1.89786 A38 1.95118 -0.00046 -0.00032 -0.00111 -0.00143 1.94975 D1 1.00998 -0.00007 0.00125 -0.00487 -0.00362 1.00636 D2 -3.11389 0.00007 0.00182 -0.00480 -0.00298 -3.11687 D3 -1.00344 0.00001 0.00117 -0.00409 -0.00293 -1.00637 D4 -1.09367 -0.00009 0.00136 -0.00532 -0.00396 -1.09763 D5 1.06565 0.00005 0.00193 -0.00525 -0.00332 1.06233 D6 -3.10709 0.00000 0.00128 -0.00454 -0.00327 -3.11036 D7 3.10240 -0.00009 0.00136 -0.00533 -0.00397 3.09843 D8 -1.02147 0.00005 0.00193 -0.00526 -0.00333 -1.02480 D9 1.08898 -0.00001 0.00127 -0.00455 -0.00328 1.08570 D10 1.03607 -0.00001 0.00415 0.00276 0.00691 1.04298 D11 -0.97616 0.00001 0.00420 0.00265 0.00685 -0.96930 D12 -3.10217 0.00006 0.00455 0.00352 0.00807 -3.09409 D13 -1.10359 0.00004 0.00413 0.00275 0.00688 -1.09671 D14 -3.11581 0.00006 0.00418 0.00264 0.00682 -3.10899 D15 1.04136 0.00011 0.00453 0.00352 0.00804 1.04940 D16 3.09497 -0.00002 0.00380 0.00285 0.00665 3.10162 D17 1.08275 0.00000 0.00385 0.00274 0.00659 1.08933 D18 -1.04326 0.00005 0.00419 0.00361 0.00780 -1.03546 D19 -1.11906 -0.00003 -0.00127 -0.00391 -0.00518 -1.12425 D20 3.04903 -0.00004 -0.00156 -0.00349 -0.00506 3.04397 D21 0.96417 -0.00003 -0.00151 -0.00354 -0.00505 0.95912 D22 1.01284 -0.00003 -0.00111 -0.00393 -0.00503 1.00781 D23 -1.10225 -0.00004 -0.00140 -0.00351 -0.00491 -1.10716 D24 3.09608 -0.00004 -0.00135 -0.00356 -0.00491 3.09117 D25 3.05424 0.00000 -0.00047 -0.00472 -0.00519 3.04905 D26 0.93915 -0.00001 -0.00075 -0.00431 -0.00507 0.93409 D27 -1.14571 0.00000 -0.00070 -0.00436 -0.00506 -1.15077 D28 -1.03275 -0.00003 0.00103 -0.00524 -0.00421 -1.03696 D29 -3.08868 0.00004 0.00114 -0.00495 -0.00381 -3.09249 D30 1.08268 -0.00016 0.00030 -0.00473 -0.00443 1.07825 D31 0.95421 -0.00005 0.00117 -0.00895 -0.00778 0.94643 D32 -1.10139 -0.00012 0.00102 -0.00965 -0.00863 -1.11002 D33 3.09587 -0.00007 0.00094 -0.00889 -0.00795 3.08791 D34 3.08709 0.00003 0.00160 -0.00819 -0.00660 3.08049 D35 1.03149 -0.00004 0.00144 -0.00889 -0.00745 1.02404 D36 -1.05444 0.00001 0.00136 -0.00813 -0.00677 -1.06121 D37 -1.15753 0.00004 0.00133 -0.00745 -0.00612 -1.16365 D38 3.07005 -0.00004 0.00118 -0.00815 -0.00697 3.06308 D39 0.98412 0.00002 0.00110 -0.00739 -0.00629 0.97783 D40 0.90382 0.00001 0.00052 -0.00159 -0.00107 0.90274 D41 3.06445 0.00001 0.00127 -0.00304 -0.00177 3.06268 D42 -1.16038 0.00002 0.00091 -0.00222 -0.00131 -1.16169 D43 3.04888 -0.00002 0.00035 -0.00164 -0.00129 3.04759 D44 -1.07367 -0.00002 0.00110 -0.00308 -0.00199 -1.07566 D45 0.98468 -0.00001 0.00074 -0.00226 -0.00152 0.98316 D46 -1.22114 -0.00002 0.00037 -0.00136 -0.00099 -1.22213 D47 0.93949 -0.00001 0.00112 -0.00281 -0.00169 0.93781 D48 2.99785 0.00000 0.00076 -0.00198 -0.00122 2.99662 D49 3.06030 -0.00001 0.00059 -0.00275 -0.00215 3.05815 D50 0.93639 0.00000 0.00064 -0.00273 -0.00208 0.93430 D51 -1.10792 -0.00005 0.00052 -0.00280 -0.00228 -1.11020 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.021660 0.001800 NO RMS Displacement 0.006191 0.001200 NO Predicted change in Energy=-4.447149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.013353 -2.260431 -0.276151 2 6 0 -2.481389 -1.327922 -0.590075 3 1 0 -2.484056 -1.287851 -1.680042 4 1 0 -3.520698 -1.333298 -0.254130 5 6 0 -1.733248 -0.135399 0.001301 6 6 0 -0.267448 -0.186960 -0.435233 7 1 0 -0.232578 -0.152043 -1.527616 8 1 0 0.131782 -1.157181 -0.134726 9 6 0 0.614305 0.915760 0.140468 10 1 0 0.534761 0.925145 1.227844 11 1 0 0.283711 1.895266 -0.210383 12 6 0 2.065120 0.779356 -0.259684 13 1 0 2.193602 0.670445 -1.337400 14 1 0 2.669008 1.615363 0.092264 15 6 0 -2.411699 1.170149 -0.411230 16 1 0 -2.357019 1.316159 -1.490954 17 1 0 -1.948869 2.023300 0.082083 18 1 0 -3.466779 1.152673 -0.130365 19 8 0 -1.711973 -0.238995 1.425327 20 1 0 -2.614449 -0.255708 1.746203 21 8 0 2.597645 -0.418526 0.356530 22 8 0 3.817299 -0.653973 -0.025105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089578 0.000000 3 H 1.771549 1.090707 0.000000 4 H 1.769788 1.092268 1.763495 0.000000 5 C 2.161296 1.526942 2.172273 2.166838 0.000000 6 C 2.715285 2.495457 2.770353 3.454058 1.530290 7 H 3.030285 2.705333 2.526351 3.718718 2.142399 8 H 2.416354 2.658037 3.041001 3.658672 2.130934 9 C 4.143229 3.892444 4.215447 4.723581 2.575908 10 H 4.347733 4.180706 4.739874 4.872736 2.788014 11 H 4.748752 4.263670 4.466840 4.989896 2.869936 12 C 5.086700 5.022004 5.194783 5.971993 3.915672 13 H 5.235910 5.138824 5.082599 6.151559 4.226305 14 H 6.089501 5.971190 6.174447 6.864915 4.738491 15 C 3.456270 2.505434 2.767107 2.742591 1.528048 16 H 3.792869 2.796108 2.613955 3.146983 2.173232 17 H 4.299168 3.459200 3.788830 3.721618 2.170944 18 H 3.712544 2.708446 3.053424 2.489633 2.163699 19 O 2.659335 2.416528 3.367421 2.699919 1.427948 20 H 2.910352 2.574012 3.580708 2.446185 1.958488 21 O 5.005417 5.245917 5.543197 6.216416 4.354650 22 O 6.053118 6.359786 6.545815 7.372933 5.574781 6 7 8 9 10 6 C 0.000000 7 H 1.093497 0.000000 8 H 1.091338 1.755905 0.000000 9 C 1.524766 2.154046 2.146076 0.000000 10 H 2.155492 3.056420 2.520927 1.090323 0.000000 11 H 2.165641 2.488600 3.057162 1.091705 1.752900 12 C 2.530901 2.784703 2.739268 1.511156 2.139158 13 H 2.757865 2.568855 3.006284 2.176798 3.065470 14 H 3.485599 3.763899 3.765109 2.171077 2.514151 15 C 2.537741 2.782638 3.458643 3.086386 3.380564 16 H 2.782125 2.582675 3.761768 3.413301 3.988377 17 H 2.824897 3.204513 3.806780 2.792832 2.947393 18 H 3.481850 3.756947 4.276107 4.096916 4.231882 19 O 2.356066 3.303944 2.583847 2.897567 2.538116 20 H 3.204966 4.049932 3.448527 3.791514 3.403033 21 O 2.981488 3.410451 2.620577 2.400133 2.611538 22 O 4.131764 4.348675 3.721327 3.570805 3.852084 11 12 13 14 15 11 H 0.000000 12 C 2.102642 0.000000 13 H 2.533384 1.090798 0.000000 14 H 2.420658 1.089705 1.778432 0.000000 15 C 2.798458 4.496398 4.724012 5.124969 0.000000 16 H 2.991434 4.621634 4.598769 5.277978 1.090924 17 H 2.255292 4.216196 4.583144 4.635871 1.088778 18 H 3.824137 5.545990 5.807701 6.157234 1.091964 19 O 3.348638 4.259429 4.869626 4.940516 2.418314 20 H 4.105393 5.195509 5.786512 5.843915 2.593972 21 O 3.321041 1.448524 2.053900 2.052226 5.311013 22 O 4.361100 2.275872 2.472367 2.546023 6.502071 16 17 18 19 20 16 H 0.000000 17 H 1.772310 0.000000 18 H 1.763377 1.762719 0.000000 19 O 3.367386 2.641667 2.726951 0.000000 20 H 3.607801 2.899340 2.496300 0.957969 0.000000 21 O 5.565161 5.168038 6.283548 4.443801 5.396631 22 O 6.644723 6.358300 7.505521 5.731388 6.683078 21 22 21 O 0.000000 22 O 1.299476 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.015815 -2.241919 -0.355220 2 6 0 -2.483795 -1.296953 -0.629471 3 1 0 -2.495839 -1.215607 -1.717074 4 1 0 -3.520148 -1.312309 -0.284819 5 6 0 -1.726988 -0.129671 0.000011 6 6 0 -0.265207 -0.168527 -0.451072 7 1 0 -0.239752 -0.092339 -1.541615 8 1 0 0.133741 -1.150487 -0.191049 9 6 0 0.624803 0.909258 0.158169 10 1 0 0.554764 0.877648 1.245781 11 1 0 0.294077 1.902223 -0.152414 12 6 0 2.071665 0.784282 -0.259640 13 1 0 2.190427 0.715943 -1.341798 14 1 0 2.681079 1.604757 0.118371 15 6 0 -2.405123 1.192355 -0.356792 16 1 0 -2.359419 1.379024 -1.430654 17 1 0 -1.935479 2.024979 0.164369 18 1 0 -3.457764 1.167037 -0.067496 19 8 0 -1.693614 -0.287202 1.418851 20 1 0 -2.593306 -0.313678 1.746811 21 8 0 2.605975 -0.437488 0.306057 22 8 0 3.821553 -0.661527 -0.094961 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3983319 0.6787108 0.6496385 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1944332606 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1802454778 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000281 -0.000279 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045422624 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022808 0.000029720 0.000008583 2 6 0.000030616 0.000045918 0.000043393 3 1 0.000024514 0.000026873 0.000026585 4 1 0.000017929 0.000017612 0.000009157 5 6 -0.000032375 0.000049712 -0.000032484 6 6 0.000085796 -0.000024486 -0.000062633 7 1 0.000002939 0.000010699 0.000037179 8 1 0.000006400 0.000041573 0.000001051 9 6 -0.000077291 0.000071806 0.000034943 10 1 0.000013731 -0.000035012 -0.000083997 11 1 -0.000057804 -0.000001718 -0.000001017 12 6 -0.000056639 0.000032986 -0.000068287 13 1 0.000019966 -0.000025252 0.000069666 14 1 -0.000020651 -0.000039169 0.000005739 15 6 -0.000031423 -0.000036619 0.000001544 16 1 0.000004085 -0.000026121 0.000033822 17 1 0.000059585 -0.000036131 -0.000006070 18 1 0.000019568 -0.000018560 -0.000008058 19 8 -0.000073932 -0.000123581 0.000028511 20 1 0.000004279 0.000060310 -0.000031450 21 8 -0.000445858 0.000120693 0.000151134 22 8 0.000529373 -0.000141255 -0.000157310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529373 RMS 0.000100535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568567 RMS 0.000067142 Search for a local minimum. Step number 5 out of a maximum of 120 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= -3.47D-06 DEPred=-4.45D-06 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.7973D-01 1.1093D-01 Trust test= 7.80D-01 RLast= 3.70D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00196 0.00274 0.00291 0.00416 0.00488 Eigenvalues --- 0.00790 0.01007 0.03483 0.03551 0.04360 Eigenvalues --- 0.04762 0.04847 0.05267 0.05327 0.05473 Eigenvalues --- 0.05504 0.05570 0.05573 0.06334 0.06766 Eigenvalues --- 0.08487 0.08677 0.11399 0.12314 0.12374 Eigenvalues --- 0.13592 0.15668 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16034 0.16295 0.16371 0.17170 Eigenvalues --- 0.21939 0.22368 0.24277 0.26703 0.28785 Eigenvalues --- 0.28819 0.30171 0.30296 0.31833 0.33906 Eigenvalues --- 0.33970 0.34040 0.34080 0.34166 0.34186 Eigenvalues --- 0.34223 0.34280 0.34304 0.34345 0.34611 Eigenvalues --- 0.35252 0.36665 0.39109 0.53269 0.59967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.02875699D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81684 0.16730 -0.00388 0.01973 Iteration 1 RMS(Cart)= 0.00236728 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 -0.00003 -0.00006 0.00007 0.00001 2.05902 R2 2.06114 -0.00002 -0.00003 0.00003 0.00000 2.06114 R3 2.06409 -0.00001 -0.00004 0.00008 0.00004 2.06412 R4 2.88550 -0.00015 -0.00009 -0.00029 -0.00038 2.88512 R5 2.89183 0.00002 -0.00013 0.00035 0.00022 2.89205 R6 2.88759 -0.00013 -0.00015 -0.00008 -0.00023 2.88736 R7 2.69843 0.00000 0.00020 -0.00031 -0.00011 2.69832 R8 2.06641 -0.00004 -0.00004 0.00002 -0.00001 2.06639 R9 2.06233 -0.00003 -0.00005 0.00005 -0.00001 2.06232 R10 2.88139 -0.00008 -0.00008 -0.00005 -0.00013 2.88126 R11 2.06041 -0.00008 -0.00009 0.00002 -0.00008 2.06034 R12 2.06302 0.00002 -0.00002 0.00010 0.00008 2.06311 R13 2.85567 0.00003 -0.00006 0.00018 0.00012 2.85579 R14 2.06131 -0.00006 -0.00010 0.00006 -0.00003 2.06128 R15 2.05924 -0.00004 -0.00009 0.00012 0.00003 2.05927 R16 2.73731 0.00005 0.00023 -0.00024 0.00000 2.73731 R17 2.06155 -0.00004 -0.00004 0.00003 -0.00001 2.06154 R18 2.05749 -0.00001 -0.00004 0.00009 0.00005 2.05754 R19 2.06351 -0.00002 -0.00005 0.00008 0.00003 2.06354 R20 1.81030 -0.00002 -0.00005 0.00015 0.00009 1.81039 R21 2.45565 0.00057 0.00012 0.00076 0.00088 2.45653 A1 1.89696 0.00002 -0.00002 0.00022 0.00020 1.89717 A2 1.89221 0.00001 0.00005 -0.00005 -0.00001 1.89220 A3 1.92448 0.00001 -0.00003 0.00010 0.00007 1.92455 A4 1.88096 0.00003 -0.00002 0.00021 0.00019 1.88114 A5 1.93857 -0.00005 -0.00003 -0.00020 -0.00022 1.93835 A6 1.92936 -0.00002 0.00005 -0.00028 -0.00023 1.92913 A7 1.90977 0.00005 0.00005 0.00019 0.00024 1.91000 A8 1.92321 0.00002 0.00009 -0.00035 -0.00026 1.92295 A9 1.91439 -0.00006 -0.00003 -0.00029 -0.00032 1.91407 A10 1.95742 -0.00008 -0.00013 -0.00004 -0.00016 1.95725 A11 1.84187 0.00006 0.00007 0.00042 0.00049 1.84236 A12 1.91541 0.00002 -0.00005 0.00009 0.00004 1.91545 A13 1.89066 0.00003 -0.00012 0.00018 0.00005 1.89072 A14 1.87738 0.00006 0.00026 -0.00011 0.00015 1.87754 A15 2.00627 -0.00012 -0.00013 -0.00024 -0.00037 2.00590 A16 1.86690 -0.00001 0.00000 0.00021 0.00021 1.86711 A17 1.91309 0.00001 -0.00007 -0.00009 -0.00016 1.91292 A18 1.90438 0.00004 0.00008 0.00009 0.00017 1.90455 A19 1.91833 0.00000 0.00001 -0.00017 -0.00016 1.91817 A20 1.93095 -0.00003 -0.00004 -0.00009 -0.00012 1.93083 A21 1.97136 -0.00001 -0.00001 -0.00007 -0.00007 1.97129 A22 1.86575 0.00001 -0.00007 0.00030 0.00023 1.86597 A23 1.91230 -0.00001 0.00002 -0.00012 -0.00010 1.91220 A24 1.86149 0.00004 0.00008 0.00018 0.00026 1.86175 A25 1.96462 0.00002 0.00007 0.00012 0.00019 1.96480 A26 1.95765 -0.00002 0.00004 -0.00011 -0.00007 1.95758 A27 1.89120 0.00006 0.00001 0.00004 0.00006 1.89126 A28 1.90755 0.00001 0.00018 -0.00023 -0.00006 1.90750 A29 1.86966 -0.00004 -0.00015 0.00005 -0.00010 1.86956 A30 1.86848 -0.00003 -0.00017 0.00014 -0.00003 1.86845 A31 1.93831 -0.00002 -0.00004 -0.00009 -0.00013 1.93818 A32 1.93738 -0.00007 0.00008 -0.00054 -0.00047 1.93691 A33 1.92398 0.00000 -0.00003 0.00011 0.00007 1.92406 A34 1.89891 0.00003 -0.00001 0.00008 0.00007 1.89898 A35 1.88088 0.00001 0.00001 0.00009 0.00010 1.88098 A36 1.88256 0.00005 -0.00001 0.00039 0.00038 1.88294 A37 1.89786 -0.00006 -0.00015 -0.00013 -0.00028 1.89758 A38 1.94975 0.00009 -0.00006 0.00015 0.00009 1.94984 D1 1.00636 0.00005 0.00086 0.00008 0.00094 1.00730 D2 -3.11687 -0.00001 0.00079 -0.00007 0.00071 -3.11615 D3 -1.00637 -0.00002 0.00076 -0.00037 0.00040 -1.00598 D4 -1.09763 0.00004 0.00092 -0.00014 0.00078 -1.09685 D5 1.06233 -0.00002 0.00085 -0.00030 0.00055 1.06288 D6 -3.11036 -0.00002 0.00082 -0.00059 0.00023 -3.11013 D7 3.09843 0.00005 0.00093 -0.00010 0.00083 3.09926 D8 -1.02480 -0.00001 0.00086 -0.00025 0.00061 -1.02419 D9 1.08570 -0.00002 0.00084 -0.00055 0.00029 1.08599 D10 1.04298 0.00001 -0.00067 -0.00258 -0.00325 1.03973 D11 -0.96930 -0.00002 -0.00074 -0.00286 -0.00360 -0.97290 D12 -3.09409 -0.00003 -0.00095 -0.00273 -0.00368 -3.09777 D13 -1.09671 0.00001 -0.00073 -0.00224 -0.00297 -1.09968 D14 -3.10899 -0.00002 -0.00080 -0.00252 -0.00332 -3.11231 D15 1.04940 -0.00003 -0.00101 -0.00239 -0.00340 1.04600 D16 3.10162 0.00000 -0.00064 -0.00260 -0.00323 3.09839 D17 1.08933 -0.00003 -0.00071 -0.00287 -0.00358 1.08575 D18 -1.03546 -0.00004 -0.00092 -0.00275 -0.00367 -1.03912 D19 -1.12425 -0.00002 0.00129 -0.00099 0.00030 -1.12395 D20 3.04397 0.00000 0.00127 -0.00066 0.00062 3.04459 D21 0.95912 -0.00002 0.00126 -0.00087 0.00039 0.95951 D22 1.00781 -0.00001 0.00133 -0.00102 0.00030 1.00811 D23 -1.10716 0.00001 0.00131 -0.00069 0.00062 -1.10654 D24 3.09117 0.00000 0.00129 -0.00090 0.00039 3.09156 D25 3.04905 0.00003 0.00130 -0.00046 0.00083 3.04989 D26 0.93409 0.00005 0.00128 -0.00013 0.00115 0.93524 D27 -1.15077 0.00003 0.00126 -0.00034 0.00092 -1.14984 D28 -1.03696 -0.00001 0.00088 -0.00392 -0.00304 -1.04000 D29 -3.09249 -0.00007 0.00080 -0.00423 -0.00343 -3.09592 D30 1.07825 -0.00002 0.00095 -0.00449 -0.00354 1.07471 D31 0.94643 0.00002 0.00203 -0.00245 -0.00042 0.94601 D32 -1.11002 0.00003 0.00214 -0.00266 -0.00053 -1.11054 D33 3.08791 0.00001 0.00206 -0.00278 -0.00072 3.08719 D34 3.08049 -0.00001 0.00172 -0.00246 -0.00075 3.07975 D35 1.02404 0.00000 0.00183 -0.00268 -0.00085 1.02319 D36 -1.06121 -0.00002 0.00175 -0.00280 -0.00105 -1.06225 D37 -1.16365 0.00000 0.00172 -0.00221 -0.00049 -1.16415 D38 3.06308 0.00002 0.00183 -0.00243 -0.00060 3.06248 D39 0.97783 -0.00001 0.00175 -0.00255 -0.00079 0.97704 D40 0.90274 -0.00001 0.00024 -0.00119 -0.00095 0.90179 D41 3.06268 0.00000 0.00056 -0.00149 -0.00093 3.06175 D42 -1.16169 -0.00001 0.00037 -0.00135 -0.00098 -1.16266 D43 3.04759 -0.00002 0.00027 -0.00155 -0.00128 3.04630 D44 -1.07566 -0.00001 0.00058 -0.00185 -0.00127 -1.07693 D45 0.98316 -0.00002 0.00040 -0.00171 -0.00131 0.98185 D46 -1.22213 0.00001 0.00023 -0.00116 -0.00093 -1.22306 D47 0.93781 0.00002 0.00055 -0.00146 -0.00091 0.93689 D48 2.99662 0.00001 0.00037 -0.00132 -0.00096 2.99567 D49 3.05815 0.00000 0.00048 -0.00199 -0.00150 3.05664 D50 0.93430 -0.00003 0.00048 -0.00218 -0.00170 0.93260 D51 -1.11020 0.00000 0.00043 -0.00201 -0.00157 -1.11177 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007778 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-9.933626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.015286 -2.260752 -0.278278 2 6 0 -2.482060 -1.327316 -0.591351 3 1 0 -2.484119 -1.285716 -1.681262 4 1 0 -3.521501 -1.331764 -0.255739 5 6 0 -1.732996 -0.136459 0.001691 6 6 0 -0.267147 -0.188133 -0.435071 7 1 0 -0.232434 -0.154809 -1.527500 8 1 0 0.132738 -1.157582 -0.132961 9 6 0 0.613700 0.916256 0.138629 10 1 0 0.533689 0.927682 1.225912 11 1 0 0.282567 1.894811 -0.214499 12 6 0 2.064837 0.779600 -0.260512 13 1 0 2.194041 0.667383 -1.337784 14 1 0 2.667947 1.617164 0.089104 15 6 0 -2.410580 1.169958 -0.409055 16 1 0 -2.356023 1.317102 -1.488628 17 1 0 -1.946469 2.021927 0.085154 18 1 0 -3.465600 1.153004 -0.127868 19 8 0 -1.712369 -0.242346 1.425499 20 1 0 -2.615095 -0.255916 1.745969 21 8 0 2.598023 -0.415930 0.359680 22 8 0 3.817812 -0.652837 -0.022204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089584 0.000000 3 H 1.771684 1.090707 0.000000 4 H 1.769805 1.092288 1.763632 0.000000 5 C 2.161178 1.526740 2.171937 2.166512 0.000000 6 C 2.715938 2.495596 2.769954 3.454109 1.530407 7 H 3.028880 2.704065 2.524416 3.717601 2.142534 8 H 2.419113 2.660094 3.043287 3.660447 2.131147 9 C 4.144726 3.892328 4.213925 4.723241 2.575644 10 H 4.350399 4.181173 4.738983 4.872879 2.787288 11 H 4.748989 4.262310 4.463373 4.988328 2.869720 12 C 5.088365 5.022233 5.193945 5.972022 3.915540 13 H 5.235930 5.138279 5.081117 6.151002 4.226344 14 H 6.091459 5.971227 6.172900 6.864718 4.738263 15 C 3.455883 2.504939 2.766632 2.741581 1.527926 16 H 3.792372 2.795343 2.613078 3.145607 2.173029 17 H 4.298623 3.458605 3.788113 3.720777 2.170523 18 H 3.712110 2.708165 3.053473 2.488684 2.163658 19 O 2.658679 2.416044 3.366925 2.699324 1.427888 20 H 2.911479 2.574618 3.580999 2.446601 1.958283 21 O 5.009289 5.248078 5.545281 6.218204 4.354766 22 O 6.056071 6.361386 6.547316 7.374347 5.574826 6 7 8 9 10 6 C 0.000000 7 H 1.093489 0.000000 8 H 1.091334 1.756031 0.000000 9 C 1.524696 2.153859 2.146134 0.000000 10 H 2.155284 3.056143 2.521037 1.090283 0.000000 11 H 2.165524 2.487999 3.057156 1.091750 1.753050 12 C 2.530836 2.784930 2.738969 1.511221 2.139111 13 H 2.757580 2.569002 3.005173 2.176974 3.065463 14 H 3.485489 3.763709 3.765078 2.171096 2.514513 15 C 2.537596 2.783926 3.458633 3.083925 3.376468 16 H 2.781927 2.584117 3.762423 3.409970 3.983819 17 H 2.824026 3.205737 3.805254 2.789235 2.941069 18 H 3.481827 3.758019 4.276315 4.094844 4.228215 19 O 2.356549 3.304251 2.582804 2.899825 2.540389 20 H 3.205368 4.050049 3.448763 3.792446 3.403852 21 O 2.982066 3.411908 2.621140 2.400234 2.610963 22 O 4.131985 4.349533 3.721129 3.571310 3.852440 11 12 13 14 15 11 H 0.000000 12 C 2.102926 0.000000 13 H 2.534183 1.090781 0.000000 14 H 2.420599 1.089719 1.778393 0.000000 15 C 2.795765 4.494864 4.724157 5.122460 0.000000 16 H 2.986521 4.619651 4.598692 5.274424 1.090919 17 H 2.252677 4.213483 4.582943 4.632136 1.088804 18 H 3.821849 5.544615 5.807862 6.154910 1.091980 19 O 3.352134 4.260785 4.870665 4.942762 2.418200 20 H 4.106763 5.196154 5.787038 5.845012 2.592118 21 O 3.321226 1.448522 2.053814 2.052212 5.309623 22 O 4.361817 2.276310 2.471915 2.547054 6.501162 16 17 18 19 20 16 H 0.000000 17 H 1.772372 0.000000 18 H 1.763450 1.762998 0.000000 19 O 3.367240 2.641640 2.726494 0.000000 20 H 3.606123 2.897229 2.493928 0.958019 0.000000 21 O 5.564370 5.164390 6.282259 4.443600 5.396666 22 O 6.644343 6.355535 7.504686 5.731252 6.683283 21 22 21 O 0.000000 22 O 1.299941 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.018945 -2.240561 -0.361144 2 6 0 -2.485302 -1.294024 -0.632754 3 1 0 -2.497007 -1.209270 -1.720100 4 1 0 -3.521696 -1.308564 -0.288126 5 6 0 -1.726854 -0.129907 0.000118 6 6 0 -0.265173 -0.168749 -0.451684 7 1 0 -0.240159 -0.092279 -1.542209 8 1 0 0.134075 -1.150632 -0.191846 9 6 0 0.624580 0.909329 0.157237 10 1 0 0.554378 0.877917 1.244804 11 1 0 0.293654 1.902120 -0.153844 12 6 0 2.071596 0.784127 -0.260205 13 1 0 2.190733 0.714279 -1.342208 14 1 0 2.680696 1.605322 0.116785 15 6 0 -2.403607 1.193837 -0.352399 16 1 0 -2.358242 1.383466 -1.425753 17 1 0 -1.932151 2.024125 0.170901 18 1 0 -3.456110 1.169004 -0.062503 19 8 0 -1.693804 -0.292181 1.418370 20 1 0 -2.593657 -0.315658 1.746263 21 8 0 2.606219 -0.436670 0.307289 22 8 0 3.821708 -0.662016 -0.094771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3985259 0.6786664 0.6496216 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1883525602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1741623470 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000933 -0.000005 0.000089 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045423816 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019060 0.000029629 -0.000007601 2 6 0.000010649 -0.000025352 -0.000002031 3 1 0.000001934 -0.000005878 0.000024878 4 1 0.000029645 -0.000003021 -0.000007339 5 6 -0.000037773 0.000016898 -0.000082403 6 6 -0.000003397 0.000001889 -0.000002583 7 1 -0.000010444 -0.000003396 0.000039171 8 1 -0.000011701 0.000030563 -0.000007156 9 6 -0.000008625 0.000033593 0.000005928 10 1 0.000014047 -0.000007056 -0.000042516 11 1 -0.000002062 -0.000033251 0.000015613 12 6 -0.000001089 0.000049786 -0.000056776 13 1 -0.000002568 -0.000012521 0.000059070 14 1 -0.000023009 -0.000039761 0.000004123 15 6 0.000012247 0.000021034 0.000016668 16 1 -0.000002578 -0.000008923 0.000032674 17 1 -0.000017388 -0.000016617 -0.000023499 18 1 0.000035347 -0.000005844 -0.000010981 19 8 -0.000041605 -0.000068822 0.000065818 20 1 0.000060783 0.000051416 -0.000027798 21 8 -0.000086244 0.000023519 0.000049405 22 8 0.000102891 -0.000027887 -0.000042662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102891 RMS 0.000034195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114131 RMS 0.000020295 Search for a local minimum. Step number 6 out of a maximum of 120 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= -1.19D-06 DEPred=-9.93D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.7973D-01 3.9313D-02 Trust test= 1.20D+00 RLast= 1.31D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00273 0.00290 0.00419 0.00457 Eigenvalues --- 0.00668 0.00896 0.03477 0.03542 0.04376 Eigenvalues --- 0.04792 0.04854 0.05266 0.05354 0.05478 Eigenvalues --- 0.05508 0.05570 0.05573 0.06567 0.06796 Eigenvalues --- 0.08484 0.08697 0.11393 0.12288 0.12413 Eigenvalues --- 0.13600 0.15845 0.15984 0.15999 0.16000 Eigenvalues --- 0.16005 0.16035 0.16354 0.16594 0.17173 Eigenvalues --- 0.21938 0.22378 0.24877 0.26847 0.28774 Eigenvalues --- 0.28821 0.30206 0.30841 0.31538 0.33890 Eigenvalues --- 0.34026 0.34064 0.34142 0.34168 0.34187 Eigenvalues --- 0.34251 0.34297 0.34339 0.34376 0.34568 Eigenvalues --- 0.35887 0.36632 0.39300 0.54646 0.56262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.04249793D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32271 -0.27780 -0.04661 -0.00253 0.00423 Iteration 1 RMS(Cart)= 0.00108968 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00004 0.00002 -0.00010 -0.00008 2.05894 R2 2.06114 -0.00002 0.00001 -0.00007 -0.00005 2.06108 R3 2.06412 -0.00003 0.00002 -0.00009 -0.00007 2.06405 R4 2.88512 -0.00001 -0.00014 0.00008 -0.00006 2.88506 R5 2.89205 -0.00004 0.00006 -0.00013 -0.00007 2.89198 R6 2.88736 -0.00003 -0.00008 0.00001 -0.00006 2.88730 R7 2.69832 0.00004 -0.00005 0.00005 0.00000 2.69832 R8 2.06639 -0.00004 0.00001 -0.00013 -0.00012 2.06628 R9 2.06232 -0.00003 0.00001 -0.00009 -0.00008 2.06225 R10 2.88126 -0.00002 -0.00004 0.00000 -0.00004 2.88122 R11 2.06034 -0.00004 0.00000 -0.00010 -0.00010 2.06023 R12 2.06311 -0.00003 0.00004 -0.00011 -0.00008 2.06303 R13 2.85579 -0.00001 0.00002 -0.00001 0.00001 2.85581 R14 2.06128 -0.00006 0.00001 -0.00016 -0.00015 2.06113 R15 2.05927 -0.00004 0.00003 -0.00010 -0.00007 2.05920 R16 2.73731 0.00001 -0.00001 -0.00007 -0.00008 2.73723 R17 2.06154 -0.00003 0.00001 -0.00010 -0.00009 2.06145 R18 2.05754 -0.00003 0.00003 -0.00008 -0.00005 2.05749 R19 2.06354 -0.00004 0.00002 -0.00011 -0.00009 2.06346 R20 1.81039 -0.00007 0.00005 -0.00013 -0.00008 1.81032 R21 2.45653 0.00011 0.00034 0.00012 0.00045 2.45699 A1 1.89717 0.00000 0.00008 -0.00004 0.00004 1.89721 A2 1.89220 0.00000 0.00000 -0.00009 -0.00010 1.89210 A3 1.92455 0.00000 0.00002 0.00001 0.00004 1.92459 A4 1.88114 0.00000 0.00008 0.00001 0.00009 1.88123 A5 1.93835 0.00000 -0.00008 0.00010 0.00002 1.93837 A6 1.92913 0.00000 -0.00010 0.00001 -0.00009 1.92904 A7 1.91000 0.00000 0.00008 -0.00004 0.00004 1.91004 A8 1.92295 0.00001 -0.00009 0.00021 0.00013 1.92308 A9 1.91407 0.00000 -0.00010 0.00008 -0.00002 1.91405 A10 1.95725 -0.00001 -0.00003 -0.00012 -0.00015 1.95711 A11 1.84236 0.00000 0.00012 -0.00022 -0.00010 1.84226 A12 1.91545 0.00000 0.00002 0.00008 0.00009 1.91554 A13 1.89072 -0.00001 0.00004 -0.00010 -0.00007 1.89065 A14 1.87754 0.00000 0.00001 -0.00006 -0.00005 1.87749 A15 2.00590 0.00000 -0.00015 0.00006 -0.00009 2.00582 A16 1.86711 0.00000 0.00009 0.00001 0.00010 1.86722 A17 1.91292 0.00000 -0.00002 0.00007 0.00005 1.91297 A18 1.90455 0.00000 0.00005 0.00001 0.00006 1.90461 A19 1.91817 0.00000 -0.00006 -0.00001 -0.00006 1.91811 A20 1.93083 -0.00001 -0.00002 -0.00004 -0.00005 1.93077 A21 1.97129 0.00000 -0.00004 0.00003 -0.00001 1.97127 A22 1.86597 0.00000 0.00010 0.00003 0.00013 1.86611 A23 1.91220 -0.00001 -0.00003 -0.00016 -0.00018 1.91201 A24 1.86175 0.00001 0.00005 0.00014 0.00019 1.86194 A25 1.96480 0.00000 0.00008 0.00001 0.00009 1.96490 A26 1.95758 0.00000 -0.00003 -0.00001 -0.00003 1.95755 A27 1.89126 0.00002 -0.00005 0.00004 -0.00001 1.89125 A28 1.90750 0.00001 -0.00002 0.00008 0.00006 1.90755 A29 1.86956 -0.00001 -0.00001 -0.00005 -0.00006 1.86951 A30 1.86845 -0.00001 0.00003 -0.00009 -0.00006 1.86839 A31 1.93818 -0.00001 -0.00004 -0.00005 -0.00009 1.93809 A32 1.93691 0.00002 -0.00018 0.00018 0.00000 1.93692 A33 1.92406 -0.00001 0.00002 -0.00006 -0.00004 1.92401 A34 1.89898 -0.00001 0.00003 -0.00004 -0.00001 1.89897 A35 1.88098 0.00000 0.00004 -0.00006 -0.00002 1.88096 A36 1.88294 0.00000 0.00014 0.00003 0.00017 1.88311 A37 1.89758 -0.00002 -0.00014 -0.00002 -0.00015 1.89743 A38 1.94984 0.00000 -0.00011 0.00005 -0.00005 1.94978 D1 1.00730 0.00000 0.00017 -0.00008 0.00010 1.00740 D2 -3.11615 0.00000 0.00013 -0.00012 0.00002 -3.11613 D3 -1.00598 0.00001 0.00004 0.00017 0.00020 -1.00577 D4 -1.09685 0.00000 0.00010 -0.00010 0.00001 -1.09684 D5 1.06288 0.00000 0.00007 -0.00014 -0.00007 1.06281 D6 -3.11013 0.00001 -0.00003 0.00015 0.00011 -3.11001 D7 3.09926 0.00000 0.00012 -0.00018 -0.00006 3.09920 D8 -1.02419 -0.00001 0.00008 -0.00022 -0.00014 -1.02433 D9 1.08599 0.00000 -0.00001 0.00006 0.00005 1.08604 D10 1.03973 0.00000 -0.00064 -0.00013 -0.00077 1.03896 D11 -0.97290 0.00001 -0.00078 -0.00006 -0.00083 -0.97373 D12 -3.09777 0.00000 -0.00075 -0.00007 -0.00082 -3.09859 D13 -1.09968 -0.00001 -0.00057 -0.00029 -0.00086 -1.10053 D14 -3.11231 0.00000 -0.00070 -0.00022 -0.00092 -3.11323 D15 1.04600 -0.00001 -0.00067 -0.00023 -0.00090 1.04510 D16 3.09839 0.00000 -0.00065 -0.00018 -0.00083 3.09756 D17 1.08575 0.00000 -0.00078 -0.00011 -0.00089 1.08486 D18 -1.03912 0.00000 -0.00076 -0.00012 -0.00088 -1.04000 D19 -1.12395 0.00001 -0.00005 0.00007 0.00002 -1.12392 D20 3.04459 0.00000 0.00006 0.00003 0.00010 3.04468 D21 0.95951 0.00000 -0.00002 -0.00008 -0.00009 0.95941 D22 1.00811 0.00001 -0.00003 0.00009 0.00006 1.00817 D23 -1.10654 0.00000 0.00008 0.00005 0.00013 -1.10641 D24 3.09156 0.00000 0.00000 -0.00006 -0.00006 3.09150 D25 3.04989 0.00000 0.00012 -0.00021 -0.00009 3.04979 D26 0.93524 0.00000 0.00023 -0.00025 -0.00002 0.93521 D27 -1.14984 -0.00001 0.00015 -0.00036 -0.00021 -1.15006 D28 -1.04000 -0.00003 -0.00115 -0.00369 -0.00485 -1.04485 D29 -3.09592 -0.00003 -0.00126 -0.00356 -0.00483 -3.10075 D30 1.07471 -0.00002 -0.00131 -0.00333 -0.00464 1.07006 D31 0.94601 0.00001 -0.00036 -0.00030 -0.00067 0.94534 D32 -1.11054 0.00001 -0.00044 -0.00032 -0.00076 -1.11131 D33 3.08719 0.00000 -0.00047 -0.00049 -0.00096 3.08624 D34 3.07975 0.00000 -0.00044 -0.00034 -0.00078 3.07897 D35 1.02319 0.00000 -0.00052 -0.00035 -0.00087 1.02232 D36 -1.06225 -0.00001 -0.00054 -0.00053 -0.00107 -1.06332 D37 -1.16415 0.00000 -0.00031 -0.00028 -0.00059 -1.16474 D38 3.06248 0.00000 -0.00039 -0.00029 -0.00068 3.06180 D39 0.97704 -0.00001 -0.00042 -0.00046 -0.00088 0.97616 D40 0.90179 -0.00001 -0.00035 -0.00061 -0.00096 0.90083 D41 3.06175 0.00000 -0.00034 -0.00050 -0.00084 3.06091 D42 -1.16266 0.00000 -0.00035 -0.00059 -0.00094 -1.16361 D43 3.04630 -0.00001 -0.00047 -0.00072 -0.00118 3.04512 D44 -1.07693 0.00000 -0.00046 -0.00060 -0.00106 -1.07799 D45 0.98185 0.00000 -0.00047 -0.00069 -0.00116 0.98069 D46 -1.22306 -0.00001 -0.00034 -0.00068 -0.00102 -1.22408 D47 0.93689 0.00001 -0.00033 -0.00056 -0.00089 0.93600 D48 2.99567 0.00000 -0.00034 -0.00066 -0.00099 2.99467 D49 3.05664 -0.00001 -0.00057 -0.00160 -0.00217 3.05447 D50 0.93260 -0.00001 -0.00063 -0.00162 -0.00224 0.93036 D51 -1.11177 -0.00001 -0.00061 -0.00164 -0.00225 -1.11402 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004880 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-3.064387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.015236 -2.261047 -0.279587 2 6 0 -2.482023 -1.327444 -0.591993 3 1 0 -2.484356 -1.285167 -1.681849 4 1 0 -3.521315 -1.332101 -0.256042 5 6 0 -1.732881 -0.136960 0.001619 6 6 0 -0.267160 -0.188242 -0.435496 7 1 0 -0.232806 -0.155002 -1.527878 8 1 0 0.133041 -1.157498 -0.133335 9 6 0 0.613377 0.916528 0.137889 10 1 0 0.533022 0.928438 1.225087 11 1 0 0.282250 1.894796 -0.215917 12 6 0 2.064714 0.779611 -0.260463 13 1 0 2.194464 0.665712 -1.337415 14 1 0 2.667442 1.617811 0.088164 15 6 0 -2.410411 1.169766 -0.408107 16 1 0 -2.356018 1.317528 -1.487558 17 1 0 -1.946083 2.021349 0.086501 18 1 0 -3.465351 1.152637 -0.126810 19 8 0 -1.711792 -0.243857 1.425345 20 1 0 -2.614365 -0.253334 1.746271 21 8 0 2.597922 -0.414775 0.361812 22 8 0 3.817240 -0.653421 -0.021310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089542 0.000000 3 H 1.771653 1.090678 0.000000 4 H 1.769680 1.092251 1.763636 0.000000 5 C 2.161145 1.526709 2.171902 2.166390 0.000000 6 C 2.715990 2.495574 2.769946 3.454004 1.530371 7 H 3.028319 2.703605 2.523977 3.717179 2.142407 8 H 2.419567 2.660415 3.043840 3.660581 2.131050 9 C 4.144982 3.892254 4.213651 4.723049 2.575525 10 H 4.350916 4.181062 4.738659 4.872517 2.786801 11 H 4.749056 4.262097 4.462648 4.988144 2.869862 12 C 5.088414 5.022192 5.194005 5.971856 3.915420 13 H 5.235122 5.137885 5.080938 6.150671 4.226267 14 H 6.091655 5.971108 6.172622 6.864486 4.738096 15 C 3.455888 2.504995 2.766691 2.741636 1.527892 16 H 3.792298 2.795315 2.613090 3.145645 2.172897 17 H 4.298572 3.458612 3.788119 3.720795 2.170474 18 H 3.712063 2.708160 3.053421 2.488726 2.163563 19 O 2.658557 2.416002 3.366873 2.699205 1.427889 20 H 2.914441 2.576568 3.582400 2.448582 1.958155 21 O 5.010124 5.248671 5.546502 6.218383 4.354627 22 O 6.055489 6.360873 6.547260 7.373608 5.574146 6 7 8 9 10 6 C 0.000000 7 H 1.093427 0.000000 8 H 1.091293 1.756016 0.000000 9 C 1.524674 2.153829 2.146129 0.000000 10 H 2.155180 3.056002 2.521195 1.090229 0.000000 11 H 2.165436 2.487608 3.057055 1.091710 1.753062 12 C 2.530812 2.785398 2.738597 1.511228 2.138945 13 H 2.757225 2.569336 3.003893 2.176986 3.065262 14 H 3.485389 3.763761 3.764916 2.171050 2.514673 15 C 2.537412 2.784036 3.458440 3.083104 3.374813 16 H 2.781637 2.584182 3.762325 3.408839 3.982008 17 H 2.823748 3.205938 3.804754 2.788208 2.938842 18 H 3.481619 3.757959 4.276119 4.094122 4.226687 19 O 2.356434 3.304061 2.582175 2.900077 2.540387 20 H 3.205264 4.049882 3.449445 3.791278 3.402097 21 O 2.982568 3.413419 2.621535 2.400194 2.610226 22 O 4.131618 4.349832 3.720211 3.571390 3.852514 11 12 13 14 15 11 H 0.000000 12 C 2.103045 0.000000 13 H 2.534752 1.090704 0.000000 14 H 2.420399 1.089679 1.778336 0.000000 15 C 2.795179 4.494526 4.724676 5.121682 0.000000 16 H 2.985091 4.619306 4.599380 5.273351 1.090874 17 H 2.252319 4.212931 4.583603 4.631140 1.088775 18 H 3.821420 5.544243 5.808285 6.154166 1.091934 19 O 3.353175 4.260449 4.870215 4.942828 2.418253 20 H 4.105487 5.194972 5.786070 5.843628 2.590011 21 O 3.321179 1.448481 2.053681 2.052102 5.309138 22 O 4.362045 2.276428 2.470960 2.548041 6.500558 16 17 18 19 20 16 H 0.000000 17 H 1.772307 0.000000 18 H 1.763361 1.763048 0.000000 19 O 3.367188 2.641695 2.726601 0.000000 20 H 3.604441 2.894066 2.491860 0.957978 0.000000 21 O 5.564402 5.163185 6.281625 4.442291 5.395436 22 O 6.644068 6.354676 7.503939 5.729812 6.682062 21 22 21 O 0.000000 22 O 1.300181 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019168 -2.240414 -0.362667 2 6 0 -2.485502 -1.293643 -0.633332 3 1 0 -2.497697 -1.208014 -1.720576 4 1 0 -3.521674 -1.308378 -0.288161 5 6 0 -1.726736 -0.130107 0.000150 6 6 0 -0.265283 -0.168590 -0.452299 7 1 0 -0.240847 -0.092006 -1.542767 8 1 0 0.134249 -1.150368 -0.192668 9 6 0 0.624383 0.909689 0.156339 10 1 0 0.554061 0.878570 1.243853 11 1 0 0.293480 1.902307 -0.155178 12 6 0 2.071507 0.784141 -0.260650 13 1 0 2.190956 0.712787 -1.342443 14 1 0 2.680371 1.605888 0.115406 15 6 0 -2.403378 1.194030 -0.350950 16 1 0 -2.358382 1.384466 -1.424130 17 1 0 -1.931520 2.023777 0.172787 18 1 0 -3.455744 1.169058 -0.060738 19 8 0 -1.692947 -0.293654 1.418240 20 1 0 -2.592563 -0.313039 1.746932 21 8 0 2.606184 -0.435749 0.308634 22 8 0 3.821080 -0.662815 -0.095022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3978775 0.6787893 0.6497294 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1988914749 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1847002640 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000035 0.000010 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045424225 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000296 0.000012896 -0.000000695 2 6 -0.000011308 -0.000007744 0.000007268 3 1 -0.000000369 -0.000006077 0.000003636 4 1 0.000008735 -0.000006036 -0.000006925 5 6 0.000012406 0.000024715 -0.000072360 6 6 -0.000013839 0.000012520 0.000018911 7 1 0.000003599 -0.000008108 0.000003220 8 1 0.000003738 0.000004999 -0.000005265 9 6 0.000019693 -0.000005945 -0.000013554 10 1 0.000000664 0.000006710 -0.000004805 11 1 0.000008472 -0.000010858 0.000012621 12 6 -0.000009134 0.000042580 -0.000040657 13 1 -0.000001892 -0.000005023 0.000014457 14 1 -0.000009309 -0.000011116 0.000007877 15 6 0.000016821 -0.000010056 0.000022109 16 1 -0.000004815 -0.000001437 0.000005773 17 1 -0.000022219 -0.000000974 -0.000012440 18 1 0.000000989 0.000006262 -0.000002798 19 8 -0.000033254 -0.000045396 0.000045374 20 1 0.000022844 0.000030767 0.000002891 21 8 0.000113796 -0.000040123 -0.000010886 22 8 -0.000105322 0.000017444 0.000026247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113796 RMS 0.000026872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109732 RMS 0.000014528 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.08D-07 DEPred=-3.06D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.03D-02 DXMaxT set to 3.45D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00273 0.00288 0.00360 0.00420 Eigenvalues --- 0.00544 0.00868 0.03472 0.03553 0.04375 Eigenvalues --- 0.04815 0.04891 0.05265 0.05317 0.05478 Eigenvalues --- 0.05525 0.05560 0.05572 0.06597 0.06976 Eigenvalues --- 0.08504 0.08732 0.11403 0.12331 0.12411 Eigenvalues --- 0.13590 0.15809 0.15995 0.16000 0.16000 Eigenvalues --- 0.16020 0.16123 0.16362 0.16810 0.17310 Eigenvalues --- 0.21961 0.22391 0.25036 0.26591 0.28763 Eigenvalues --- 0.28846 0.30405 0.31052 0.31745 0.33913 Eigenvalues --- 0.34015 0.34089 0.34142 0.34174 0.34189 Eigenvalues --- 0.34245 0.34304 0.34340 0.34380 0.34681 Eigenvalues --- 0.34736 0.36983 0.39711 0.54196 0.71195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38432260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51251 -0.52243 0.01924 -0.01481 0.00549 Iteration 1 RMS(Cart)= 0.00087375 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05894 -0.00001 -0.00004 -0.00001 -0.00005 2.05889 R2 2.06108 0.00000 -0.00003 0.00001 -0.00002 2.06107 R3 2.06405 -0.00001 -0.00004 -0.00001 -0.00005 2.06401 R4 2.88506 0.00001 -0.00004 0.00001 -0.00004 2.88503 R5 2.89198 0.00001 -0.00003 0.00008 0.00005 2.89203 R6 2.88730 0.00000 -0.00004 -0.00002 -0.00006 2.88724 R7 2.69832 0.00005 0.00000 0.00007 0.00008 2.69840 R8 2.06628 0.00000 -0.00006 0.00002 -0.00004 2.06624 R9 2.06225 0.00000 -0.00004 0.00002 -0.00002 2.06222 R10 2.88122 0.00000 -0.00002 0.00000 -0.00002 2.88120 R11 2.06023 0.00000 -0.00005 0.00002 -0.00003 2.06020 R12 2.06303 -0.00002 -0.00004 -0.00002 -0.00006 2.06297 R13 2.85581 -0.00001 0.00000 -0.00002 -0.00002 2.85579 R14 2.06113 -0.00001 -0.00008 0.00000 -0.00007 2.06106 R15 2.05920 -0.00001 -0.00004 0.00001 -0.00003 2.05917 R16 2.73723 0.00003 -0.00004 0.00002 -0.00001 2.73722 R17 2.06145 -0.00001 -0.00004 0.00000 -0.00004 2.06141 R18 2.05749 -0.00002 -0.00003 -0.00001 -0.00005 2.05744 R19 2.06346 0.00000 -0.00005 0.00004 -0.00001 2.06345 R20 1.81032 -0.00002 -0.00004 0.00000 -0.00004 1.81028 R21 2.45699 -0.00011 0.00024 -0.00021 0.00003 2.45701 A1 1.89721 0.00000 0.00002 -0.00001 0.00002 1.89722 A2 1.89210 0.00000 -0.00005 -0.00001 -0.00005 1.89205 A3 1.92459 -0.00001 0.00002 -0.00010 -0.00009 1.92450 A4 1.88123 -0.00001 0.00005 0.00002 0.00007 1.88131 A5 1.93837 0.00001 0.00001 0.00002 0.00003 1.93840 A6 1.92904 0.00001 -0.00005 0.00007 0.00003 1.92907 A7 1.91004 -0.00001 0.00001 -0.00003 -0.00002 1.91002 A8 1.92308 0.00000 0.00006 -0.00008 -0.00002 1.92306 A9 1.91405 0.00000 -0.00002 -0.00013 -0.00015 1.91390 A10 1.95711 0.00001 -0.00005 0.00012 0.00007 1.95718 A11 1.84226 0.00000 -0.00005 0.00011 0.00006 1.84232 A12 1.91554 0.00000 0.00005 0.00001 0.00005 1.91560 A13 1.89065 -0.00001 -0.00003 0.00000 -0.00002 1.89063 A14 1.87749 -0.00001 -0.00004 0.00003 -0.00002 1.87747 A15 2.00582 0.00004 -0.00003 0.00016 0.00013 2.00595 A16 1.86722 0.00000 0.00005 -0.00010 -0.00005 1.86717 A17 1.91297 -0.00001 0.00003 -0.00005 -0.00002 1.91296 A18 1.90461 -0.00002 0.00001 -0.00006 -0.00004 1.90457 A19 1.91811 0.00000 -0.00003 0.00001 -0.00002 1.91809 A20 1.93077 0.00001 -0.00002 0.00007 0.00005 1.93082 A21 1.97127 -0.00001 -0.00001 -0.00004 -0.00005 1.97123 A22 1.86611 0.00000 0.00007 -0.00005 0.00002 1.86613 A23 1.91201 0.00000 -0.00010 0.00004 -0.00006 1.91196 A24 1.86194 0.00000 0.00009 -0.00003 0.00006 1.86200 A25 1.96490 0.00000 0.00005 0.00003 0.00008 1.96498 A26 1.95755 0.00000 -0.00001 -0.00006 -0.00007 1.95747 A27 1.89125 0.00000 -0.00001 -0.00007 -0.00009 1.89116 A28 1.90755 0.00001 0.00004 0.00004 0.00008 1.90763 A29 1.86951 0.00000 -0.00003 0.00003 0.00000 1.86950 A30 1.86839 0.00000 -0.00003 0.00003 0.00000 1.86839 A31 1.93809 0.00000 -0.00005 -0.00002 -0.00008 1.93801 A32 1.93692 0.00003 0.00001 0.00009 0.00010 1.93702 A33 1.92401 0.00000 -0.00003 0.00006 0.00003 1.92404 A34 1.89897 -0.00001 0.00000 -0.00002 -0.00001 1.89896 A35 1.88096 0.00000 -0.00001 -0.00008 -0.00009 1.88087 A36 1.88311 -0.00001 0.00008 -0.00004 0.00004 1.88315 A37 1.89743 0.00001 -0.00009 0.00014 0.00005 1.89747 A38 1.94978 0.00000 -0.00004 -0.00002 -0.00007 1.94972 D1 1.00740 -0.00001 0.00004 -0.00003 0.00001 1.00740 D2 -3.11613 0.00000 0.00002 0.00005 0.00008 -3.11606 D3 -1.00577 0.00000 0.00010 -0.00007 0.00003 -1.00574 D4 -1.09684 0.00000 -0.00001 0.00003 0.00003 -1.09682 D5 1.06281 0.00001 -0.00002 0.00012 0.00009 1.06291 D6 -3.11001 0.00000 0.00006 -0.00001 0.00005 -3.10996 D7 3.09920 -0.00001 -0.00004 -0.00006 -0.00010 3.09910 D8 -1.02433 0.00000 -0.00006 0.00002 -0.00003 -1.02436 D9 1.08604 0.00000 0.00002 -0.00010 -0.00008 1.08596 D10 1.03896 0.00000 -0.00019 -0.00061 -0.00080 1.03816 D11 -0.97373 0.00001 -0.00022 -0.00050 -0.00072 -0.97446 D12 -3.09859 0.00000 -0.00019 -0.00056 -0.00075 -3.09934 D13 -1.10053 0.00000 -0.00024 -0.00057 -0.00081 -1.10134 D14 -3.11323 0.00000 -0.00027 -0.00047 -0.00074 -3.11397 D15 1.04510 0.00000 -0.00024 -0.00052 -0.00076 1.04433 D16 3.09756 -0.00001 -0.00024 -0.00072 -0.00095 3.09661 D17 1.08486 0.00000 -0.00026 -0.00061 -0.00088 1.08398 D18 -1.04000 0.00000 -0.00023 -0.00067 -0.00090 -1.04090 D19 -1.12392 0.00000 -0.00008 0.00002 -0.00006 -1.12398 D20 3.04468 0.00000 -0.00005 -0.00001 -0.00006 3.04462 D21 0.95941 0.00000 -0.00015 -0.00005 -0.00020 0.95921 D22 1.00817 0.00000 -0.00006 0.00001 -0.00005 1.00812 D23 -1.10641 -0.00001 -0.00003 -0.00001 -0.00005 -1.10646 D24 3.09150 -0.00001 -0.00013 -0.00006 -0.00019 3.09132 D25 3.04979 0.00001 -0.00012 0.00023 0.00011 3.04990 D26 0.93521 0.00000 -0.00010 0.00020 0.00010 0.93532 D27 -1.15006 0.00000 -0.00019 0.00016 -0.00003 -1.15009 D28 -1.04485 -0.00002 -0.00247 -0.00234 -0.00480 -1.04965 D29 -3.10075 -0.00001 -0.00245 -0.00229 -0.00474 -3.10549 D30 1.07006 -0.00002 -0.00238 -0.00251 -0.00489 1.06517 D31 0.94534 0.00000 -0.00039 0.00009 -0.00030 0.94504 D32 -1.11131 0.00000 -0.00045 0.00010 -0.00034 -1.11165 D33 3.08624 0.00000 -0.00054 0.00012 -0.00042 3.08581 D34 3.07897 0.00001 -0.00042 0.00017 -0.00025 3.07872 D35 1.02232 0.00001 -0.00048 0.00018 -0.00029 1.02203 D36 -1.06332 0.00001 -0.00057 0.00020 -0.00037 -1.06369 D37 -1.16474 -0.00001 -0.00033 -0.00001 -0.00034 -1.16508 D38 3.06180 -0.00001 -0.00039 0.00000 -0.00038 3.06142 D39 0.97616 0.00000 -0.00048 0.00002 -0.00046 0.97569 D40 0.90083 0.00000 -0.00048 -0.00010 -0.00058 0.90025 D41 3.06091 0.00001 -0.00041 -0.00006 -0.00046 3.06044 D42 -1.16361 0.00000 -0.00046 -0.00010 -0.00056 -1.16417 D43 3.04512 0.00000 -0.00060 -0.00008 -0.00068 3.04444 D44 -1.07799 0.00001 -0.00052 -0.00005 -0.00057 -1.07855 D45 0.98069 0.00000 -0.00058 -0.00009 -0.00067 0.98002 D46 -1.22408 -0.00001 -0.00051 -0.00014 -0.00065 -1.22472 D47 0.93600 0.00000 -0.00044 -0.00010 -0.00054 0.93546 D48 2.99467 0.00000 -0.00049 -0.00014 -0.00064 2.99404 D49 3.05447 0.00000 -0.00110 -0.00099 -0.00209 3.05238 D50 0.93036 0.00000 -0.00114 -0.00100 -0.00214 0.92822 D51 -1.11402 -0.00001 -0.00115 -0.00108 -0.00223 -1.11625 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005273 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-1.513021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.014921 -2.261193 -0.280593 2 6 0 -2.481832 -1.327544 -0.592585 3 1 0 -2.484146 -1.284761 -1.682413 4 1 0 -3.521083 -1.332538 -0.256594 5 6 0 -1.732808 -0.137311 0.001631 6 6 0 -0.267056 -0.188272 -0.435507 7 1 0 -0.232759 -0.155312 -1.527876 8 1 0 0.133399 -1.157353 -0.133161 9 6 0 0.613330 0.916789 0.137520 10 1 0 0.532827 0.929129 1.224685 11 1 0 0.282256 1.894878 -0.216734 12 6 0 2.064729 0.779647 -0.260492 13 1 0 2.194723 0.664633 -1.337258 14 1 0 2.667249 1.618259 0.087457 15 6 0 -2.410504 1.169518 -0.407375 16 1 0 -2.356076 1.317810 -1.486730 17 1 0 -1.946390 2.020945 0.087649 18 1 0 -3.465478 1.152054 -0.126245 19 8 0 -1.711817 -0.245126 1.425330 20 1 0 -2.614298 -0.250544 1.746546 21 8 0 2.597896 -0.414040 0.363145 22 8 0 3.816434 -0.654341 -0.021473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089516 0.000000 3 H 1.771635 1.090669 0.000000 4 H 1.769604 1.092226 1.763655 0.000000 5 C 2.161044 1.526690 2.171901 2.166373 0.000000 6 C 2.715885 2.495565 2.769937 3.453990 1.530397 7 H 3.027631 2.703188 2.523545 3.716866 2.142397 8 H 2.419810 2.660727 3.044332 3.660760 2.131053 9 C 4.145129 3.892314 4.213471 4.723152 2.575647 10 H 4.351441 4.181293 4.738634 4.872731 2.786800 11 H 4.749108 4.262094 4.462208 4.988305 2.870185 12 C 5.088286 5.022127 5.193833 5.971820 3.915458 13 H 5.234320 5.137458 5.080461 6.150363 4.226256 14 H 6.091660 5.971034 6.172263 6.864475 4.738131 15 C 3.455769 2.504937 2.766701 2.741606 1.527862 16 H 3.792152 2.795211 2.613058 3.145603 2.172800 17 H 4.298489 3.458583 3.788139 3.720754 2.170504 18 H 3.711898 2.708032 3.053316 2.488630 2.163552 19 O 2.658302 2.415891 3.366808 2.699032 1.427929 20 H 2.917405 2.578567 3.583895 2.450620 1.958207 21 O 5.010435 5.248957 5.547037 6.218490 4.354569 22 O 6.054240 6.359837 6.546255 7.372543 5.573324 6 7 8 9 10 6 C 0.000000 7 H 1.093405 0.000000 8 H 1.091282 1.755958 0.000000 9 C 1.524664 2.153790 2.146082 0.000000 10 H 2.155141 3.055933 2.521249 1.090211 0.000000 11 H 2.165437 2.487491 3.057001 1.091679 1.753039 12 C 2.530755 2.785474 2.738288 1.511218 2.138883 13 H 2.756984 2.569303 3.003088 2.177006 3.065192 14 H 3.485282 3.763629 3.764716 2.170978 2.514745 15 C 2.537471 2.784470 3.458464 3.082914 3.374108 16 H 2.781611 2.584619 3.762455 3.408281 3.981030 17 H 2.823915 3.206641 3.804716 2.788156 2.937930 18 H 3.481669 3.758224 4.276135 4.094093 4.226245 19 O 2.356539 3.304104 2.581836 2.900829 2.541173 20 H 3.205429 4.050017 3.450427 3.790675 3.401230 21 O 2.982745 3.414017 2.621561 2.400107 2.609763 22 O 4.130803 4.349051 3.718903 3.571219 3.852578 11 12 13 14 15 11 H 0.000000 12 C 2.103060 0.000000 13 H 2.535075 1.090665 0.000000 14 H 2.420173 1.089664 1.778341 0.000000 15 C 2.795255 4.494584 4.725221 5.121504 0.000000 16 H 2.984409 4.619177 4.599865 5.272772 1.090852 17 H 2.252866 4.213205 4.584622 4.631179 1.088751 18 H 3.821713 5.544357 5.808787 6.154133 1.091929 19 O 3.354447 4.260804 4.870380 4.943513 2.418303 20 H 4.104550 5.194496 5.785679 5.842922 2.587950 21 O 3.321076 1.448475 2.053643 2.052084 5.308996 22 O 4.362001 2.276384 2.470006 2.548962 6.500011 16 17 18 19 20 16 H 0.000000 17 H 1.772261 0.000000 18 H 1.763283 1.763052 0.000000 19 O 3.367184 2.641874 2.726687 0.000000 20 H 3.602844 2.890969 2.489806 0.957957 0.000000 21 O 5.564457 5.162905 6.281453 4.441891 5.395136 22 O 6.643511 6.354463 7.503351 5.729071 6.681561 21 22 21 O 0.000000 22 O 1.300196 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.018872 -2.240372 -0.363208 2 6 0 -2.485313 -1.293616 -0.633635 3 1 0 -2.497532 -1.207712 -1.720848 4 1 0 -3.521430 -1.308590 -0.288389 5 6 0 -1.726602 -0.130242 0.000164 6 6 0 -0.265138 -0.168537 -0.452352 7 1 0 -0.240806 -0.092463 -1.542835 8 1 0 0.134636 -1.150103 -0.192343 9 6 0 0.624430 0.910153 0.155676 10 1 0 0.554008 0.879697 1.243184 11 1 0 0.293587 1.902553 -0.156492 12 6 0 2.071596 0.784242 -0.261021 13 1 0 2.191237 0.711534 -1.342663 14 1 0 2.680284 1.606491 0.114176 15 6 0 -2.403385 1.193914 -0.350461 16 1 0 -2.358392 1.384649 -1.423566 17 1 0 -1.931692 2.023588 0.173492 18 1 0 -3.455775 1.168703 -0.060377 19 8 0 -1.692857 -0.294406 1.418224 20 1 0 -2.592349 -0.309654 1.747409 21 8 0 2.606240 -0.434897 0.309886 22 8 0 3.820313 -0.663673 -0.095329 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3970809 0.6788764 0.6498030 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.2024891771 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1882973525 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000000 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045424423 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004818 -0.000002166 0.000001056 2 6 -0.000011318 -0.000012490 -0.000003151 3 1 -0.000002443 -0.000006524 -0.000006323 4 1 0.000001444 -0.000002392 -0.000002573 5 6 0.000007101 0.000018439 -0.000040218 6 6 -0.000028596 0.000014903 0.000033954 7 1 0.000000899 -0.000006555 -0.000009814 8 1 0.000001279 -0.000006092 -0.000001160 9 6 0.000011179 -0.000017868 -0.000015731 10 1 -0.000002812 0.000010662 0.000010727 11 1 -0.000000731 0.000006087 0.000005444 12 6 -0.000029698 0.000033118 -0.000013423 13 1 -0.000000358 -0.000002594 -0.000003571 14 1 0.000003520 -0.000001784 0.000006960 15 6 0.000022795 -0.000015626 0.000013199 16 1 -0.000003566 0.000003904 -0.000006446 17 1 -0.000009588 0.000011401 -0.000003027 18 1 -0.000006980 0.000004230 0.000001432 19 8 0.000014145 -0.000011859 0.000022375 20 1 0.000000535 0.000012736 0.000002220 21 8 0.000138219 -0.000040910 -0.000032095 22 8 -0.000109844 0.000011378 0.000040164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138219 RMS 0.000026394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116956 RMS 0.000013674 Search for a local minimum. Step number 8 out of a maximum of 120 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= -1.99D-07 DEPred=-1.51D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.70D-03 DXMaxT set to 3.45D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00267 0.00281 0.00300 0.00419 Eigenvalues --- 0.00515 0.00859 0.03477 0.03560 0.04378 Eigenvalues --- 0.04788 0.04864 0.05266 0.05303 0.05480 Eigenvalues --- 0.05512 0.05557 0.05572 0.06610 0.07090 Eigenvalues --- 0.08499 0.08752 0.11408 0.12364 0.12401 Eigenvalues --- 0.13602 0.15763 0.15992 0.15999 0.16003 Eigenvalues --- 0.16043 0.16141 0.16362 0.16592 0.17305 Eigenvalues --- 0.21938 0.22459 0.24491 0.27742 0.28812 Eigenvalues --- 0.28834 0.30482 0.31071 0.31937 0.33912 Eigenvalues --- 0.33982 0.34110 0.34143 0.34176 0.34190 Eigenvalues --- 0.34255 0.34305 0.34348 0.34356 0.34692 Eigenvalues --- 0.35442 0.37531 0.39401 0.53971 0.69262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.07019810D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43577 -0.35280 -0.27427 0.15466 0.03664 Iteration 1 RMS(Cart)= 0.00063825 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05889 0.00000 -0.00004 0.00004 0.00000 2.05888 R2 2.06107 0.00001 -0.00002 0.00004 0.00002 2.06108 R3 2.06401 0.00000 -0.00004 0.00002 -0.00003 2.06398 R4 2.88503 0.00003 0.00005 0.00000 0.00006 2.88508 R5 2.89203 -0.00002 -0.00004 -0.00006 -0.00010 2.89193 R6 2.88724 0.00000 0.00000 -0.00006 -0.00006 2.88718 R7 2.69840 0.00002 0.00008 0.00000 0.00008 2.69847 R8 2.06624 0.00001 -0.00003 0.00005 0.00002 2.06626 R9 2.06222 0.00001 -0.00002 0.00003 0.00001 2.06223 R10 2.88120 0.00000 0.00001 -0.00002 -0.00002 2.88118 R11 2.06020 0.00001 -0.00003 0.00004 0.00002 2.06022 R12 2.06297 0.00000 -0.00005 0.00006 0.00000 2.06298 R13 2.85579 0.00000 -0.00003 0.00003 0.00000 2.85579 R14 2.06106 0.00000 -0.00006 0.00004 -0.00002 2.06104 R15 2.05917 0.00000 -0.00004 0.00004 0.00000 2.05917 R16 2.73722 0.00004 0.00001 0.00012 0.00013 2.73735 R17 2.06141 0.00001 -0.00003 0.00004 0.00001 2.06142 R18 2.05744 0.00000 -0.00004 0.00005 0.00000 2.05744 R19 2.06345 0.00001 -0.00003 0.00005 0.00002 2.06347 R20 1.81028 0.00000 -0.00006 0.00005 -0.00001 1.81027 R21 2.45701 -0.00012 -0.00013 -0.00004 -0.00017 2.45684 A1 1.89722 0.00000 -0.00004 0.00002 -0.00002 1.89720 A2 1.89205 0.00000 -0.00003 0.00002 -0.00001 1.89204 A3 1.92450 -0.00001 -0.00005 -0.00003 -0.00008 1.92442 A4 1.88131 -0.00001 -0.00001 0.00003 0.00002 1.88133 A5 1.93840 0.00001 0.00006 0.00000 0.00006 1.93845 A6 1.92907 0.00000 0.00006 -0.00003 0.00003 1.92910 A7 1.91002 0.00000 -0.00005 0.00003 -0.00002 1.91001 A8 1.92306 0.00000 0.00006 -0.00001 0.00006 1.92311 A9 1.91390 0.00001 -0.00001 -0.00001 -0.00002 1.91388 A10 1.95718 0.00001 0.00002 0.00004 0.00006 1.95724 A11 1.84232 -0.00001 -0.00005 -0.00005 -0.00010 1.84221 A12 1.91560 0.00000 0.00002 0.00000 0.00002 1.91561 A13 1.89063 -0.00001 -0.00005 0.00003 -0.00002 1.89061 A14 1.87747 0.00000 0.00000 -0.00001 -0.00001 1.87746 A15 2.00595 0.00001 0.00012 -0.00003 0.00009 2.00604 A16 1.86717 0.00000 -0.00006 -0.00001 -0.00007 1.86710 A17 1.91296 0.00000 0.00001 0.00002 0.00003 1.91299 A18 1.90457 -0.00001 -0.00003 0.00000 -0.00003 1.90453 A19 1.91809 0.00000 0.00002 -0.00001 0.00001 1.91810 A20 1.93082 0.00000 0.00003 0.00001 0.00004 1.93086 A21 1.97123 0.00000 0.00000 -0.00001 -0.00001 1.97122 A22 1.86613 -0.00001 -0.00004 -0.00005 -0.00009 1.86604 A23 1.91196 0.00000 -0.00002 0.00004 0.00002 1.91198 A24 1.86200 0.00000 0.00002 0.00001 0.00002 1.86203 A25 1.96498 0.00000 0.00001 0.00002 0.00003 1.96501 A26 1.95747 0.00000 -0.00002 0.00000 -0.00002 1.95745 A27 1.89116 0.00001 -0.00002 0.00006 0.00004 1.89120 A28 1.90763 0.00000 0.00007 0.00000 0.00007 1.90770 A29 1.86950 0.00000 -0.00001 -0.00005 -0.00006 1.86944 A30 1.86839 -0.00001 -0.00003 -0.00004 -0.00007 1.86832 A31 1.93801 0.00000 -0.00002 0.00001 -0.00001 1.93801 A32 1.93702 0.00002 0.00015 -0.00001 0.00015 1.93717 A33 1.92404 0.00000 -0.00001 0.00000 0.00000 1.92404 A34 1.89896 -0.00001 -0.00003 -0.00001 -0.00003 1.89892 A35 1.88087 0.00000 -0.00006 -0.00001 -0.00007 1.88080 A36 1.88315 -0.00001 -0.00005 0.00001 -0.00004 1.88311 A37 1.89747 0.00000 0.00007 -0.00009 -0.00002 1.89746 A38 1.94972 0.00003 0.00000 0.00014 0.00014 1.94986 D1 1.00740 -0.00001 -0.00004 0.00000 -0.00004 1.00737 D2 -3.11606 0.00000 0.00001 0.00006 0.00007 -3.11599 D3 -1.00574 0.00000 0.00006 0.00005 0.00011 -1.00563 D4 -1.09682 0.00000 0.00001 0.00000 0.00001 -1.09681 D5 1.06291 0.00000 0.00005 0.00006 0.00012 1.06302 D6 -3.10996 0.00001 0.00011 0.00005 0.00016 -3.10981 D7 3.09910 -0.00001 -0.00006 -0.00002 -0.00008 3.09902 D8 -1.02436 0.00000 -0.00002 0.00005 0.00003 -1.02433 D9 1.08596 0.00000 0.00003 0.00003 0.00007 1.08603 D10 1.03816 0.00000 -0.00004 0.00026 0.00022 1.03838 D11 -0.97446 0.00000 0.00005 0.00026 0.00031 -0.97415 D12 -3.09934 0.00000 0.00001 0.00029 0.00030 -3.09904 D13 -1.10134 0.00000 -0.00011 0.00022 0.00011 -1.10123 D14 -3.11397 0.00000 -0.00001 0.00022 0.00021 -3.11376 D15 1.04433 0.00000 -0.00005 0.00025 0.00020 1.04453 D16 3.09661 0.00000 -0.00011 0.00023 0.00012 3.09673 D17 1.08398 0.00000 -0.00001 0.00023 0.00022 1.08420 D18 -1.04090 0.00000 -0.00005 0.00026 0.00021 -1.04069 D19 -1.12398 0.00000 0.00011 0.00003 0.00014 -1.12384 D20 3.04462 0.00000 0.00005 0.00004 0.00009 3.04471 D21 0.95921 0.00000 0.00002 0.00003 0.00004 0.95925 D22 1.00812 0.00000 0.00011 0.00009 0.00020 1.00833 D23 -1.10646 0.00000 0.00005 0.00010 0.00015 -1.10631 D24 3.09132 0.00000 0.00002 0.00008 0.00010 3.09142 D25 3.04990 0.00000 0.00007 0.00006 0.00012 3.05002 D26 0.93532 -0.00001 0.00001 0.00006 0.00007 0.93539 D27 -1.15009 -0.00001 -0.00002 0.00005 0.00002 -1.15007 D28 -1.04965 -0.00001 -0.00176 -0.00074 -0.00250 -1.05215 D29 -3.10549 0.00000 -0.00167 -0.00074 -0.00241 -3.10790 D30 1.06517 -0.00001 -0.00168 -0.00076 -0.00243 1.06274 D31 0.94504 0.00000 0.00018 0.00025 0.00043 0.94547 D32 -1.11165 0.00000 0.00020 0.00031 0.00051 -1.11114 D33 3.08581 0.00000 0.00017 0.00030 0.00046 3.08628 D34 3.07872 0.00000 0.00021 0.00028 0.00049 3.07921 D35 1.02203 0.00000 0.00024 0.00034 0.00058 1.02260 D36 -1.06369 0.00000 0.00020 0.00033 0.00052 -1.06317 D37 -1.16508 0.00000 0.00012 0.00029 0.00041 -1.16467 D38 3.06142 0.00000 0.00015 0.00035 0.00049 3.06191 D39 0.97569 0.00000 0.00011 0.00033 0.00044 0.97613 D40 0.90025 0.00000 -0.00011 0.00024 0.00013 0.90038 D41 3.06044 0.00000 -0.00003 0.00025 0.00022 3.06066 D42 -1.16417 0.00000 -0.00009 0.00024 0.00015 -1.16402 D43 3.04444 0.00000 -0.00010 0.00025 0.00015 3.04459 D44 -1.07855 0.00001 -0.00002 0.00027 0.00025 -1.07831 D45 0.98002 0.00000 -0.00008 0.00026 0.00018 0.98020 D46 -1.22472 0.00000 -0.00015 0.00022 0.00007 -1.22466 D47 0.93546 0.00000 -0.00007 0.00023 0.00016 0.93563 D48 2.99404 0.00000 -0.00013 0.00023 0.00009 2.99413 D49 3.05238 0.00000 -0.00072 -0.00015 -0.00088 3.05151 D50 0.92822 0.00000 -0.00072 -0.00019 -0.00090 0.92731 D51 -1.11625 0.00000 -0.00077 -0.00014 -0.00091 -1.11716 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004123 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-4.659034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.014626 -2.261266 -0.280412 2 6 0 -2.481642 -1.327753 -0.592650 3 1 0 -2.483765 -1.285185 -1.682495 4 1 0 -3.520932 -1.332868 -0.256826 5 6 0 -1.732832 -0.137344 0.001557 6 6 0 -0.267040 -0.188255 -0.435275 7 1 0 -0.232546 -0.155229 -1.527647 8 1 0 0.133336 -1.157392 -0.132989 9 6 0 0.613339 0.916660 0.138020 10 1 0 0.533016 0.928598 1.225213 11 1 0 0.282105 1.894880 -0.215728 12 6 0 2.064677 0.779803 -0.260318 13 1 0 2.194519 0.665345 -1.337151 14 1 0 2.667212 1.618231 0.088044 15 6 0 -2.410580 1.169375 -0.407597 16 1 0 -2.356160 1.317530 -1.486974 17 1 0 -1.946644 2.020980 0.087291 18 1 0 -3.465586 1.151847 -0.126546 19 8 0 -1.711964 -0.245087 1.425305 20 1 0 -2.614427 -0.248362 1.746585 21 8 0 2.598091 -0.414238 0.362590 22 8 0 3.816124 -0.654941 -0.023071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089515 0.000000 3 H 1.771627 1.090678 0.000000 4 H 1.769587 1.092213 1.763667 0.000000 5 C 2.161009 1.526720 2.171974 2.166412 0.000000 6 C 2.715772 2.495533 2.769961 3.453954 1.530346 7 H 3.027672 2.703233 2.523642 3.716894 2.142345 8 H 2.419507 2.660530 3.044095 3.660574 2.131005 9 C 4.144937 3.892323 4.213603 4.723185 2.575668 10 H 4.351163 4.181376 4.738836 4.872901 2.787047 11 H 4.748969 4.262128 4.462539 4.988300 2.870038 12 C 5.088145 5.022076 5.193754 5.971802 3.915457 13 H 5.234373 5.137432 5.080371 6.150312 4.226173 14 H 6.091459 5.971002 6.172293 6.864477 4.738133 15 C 3.455756 2.504984 2.766872 2.741684 1.527830 16 H 3.792126 2.795189 2.613165 3.145562 2.172768 17 H 4.298541 3.458693 3.788319 3.720899 2.170582 18 H 3.711914 2.708103 3.053535 2.488743 2.163530 19 O 2.658204 2.415929 3.366883 2.699110 1.427971 20 H 2.918948 2.579678 3.584782 2.451848 1.958228 21 O 5.010203 5.248874 5.546727 6.218521 4.354757 22 O 6.053442 6.359163 6.545189 7.372016 5.573098 6 7 8 9 10 6 C 0.000000 7 H 1.093415 0.000000 8 H 1.091286 1.755924 0.000000 9 C 1.524655 2.153813 2.146053 0.000000 10 H 2.155149 3.055978 2.521073 1.090221 0.000000 11 H 2.165459 2.487758 3.057016 1.091682 1.752988 12 C 2.530741 2.785253 2.738433 1.511219 2.138907 13 H 2.757043 2.569100 3.003473 2.177021 3.065225 14 H 3.485268 3.763537 3.764767 2.170966 2.514665 15 C 2.537457 2.784407 3.458433 3.083124 3.374730 16 H 2.781704 2.584649 3.762460 3.408699 3.981779 17 H 2.823979 3.206562 3.804851 2.788478 2.938857 18 H 3.481649 3.758202 4.276081 4.094257 4.226809 19 O 2.356436 3.304040 2.581805 2.900655 2.541163 20 H 3.205363 4.050016 3.450991 3.789886 3.400509 21 O 2.982723 3.413588 2.621621 2.400200 2.609954 22 O 4.130368 4.348010 3.718531 3.571234 3.852870 11 12 13 14 15 11 H 0.000000 12 C 2.103081 0.000000 13 H 2.535089 1.090655 0.000000 14 H 2.420237 1.089664 1.778374 0.000000 15 C 2.795304 4.494595 4.724940 5.121631 0.000000 16 H 2.984936 4.619268 4.599617 5.273080 1.090856 17 H 2.252786 4.213318 4.584323 4.631401 1.088752 18 H 3.821680 5.544377 5.808532 6.154249 1.091941 19 O 3.353917 4.260838 4.870387 4.943421 2.418325 20 H 4.102933 5.194112 5.785348 5.842143 2.586895 21 O 3.321185 1.448543 2.053652 2.052092 5.309219 22 O 4.362109 2.276476 2.469729 2.549442 6.499833 16 17 18 19 20 16 H 0.000000 17 H 1.772246 0.000000 18 H 1.763248 1.763038 0.000000 19 O 3.367214 2.642048 2.726694 0.000000 20 H 3.602030 2.889481 2.488710 0.957951 0.000000 21 O 5.564576 5.163400 6.281725 4.442359 5.395675 22 O 6.643097 6.354701 7.503232 5.729357 6.681989 21 22 21 O 0.000000 22 O 1.300106 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.018373 -2.240797 -0.361181 2 6 0 -2.484936 -1.294432 -0.632757 3 1 0 -2.496814 -1.209697 -1.720074 4 1 0 -3.521144 -1.309274 -0.287820 5 6 0 -1.726597 -0.130280 0.000129 6 6 0 -0.265022 -0.168851 -0.451835 7 1 0 -0.240339 -0.093669 -1.542383 8 1 0 0.134690 -1.150220 -0.190967 9 6 0 0.624392 0.910266 0.155636 10 1 0 0.553993 0.880358 1.243170 11 1 0 0.293382 1.902485 -0.156939 12 6 0 2.071562 0.784368 -0.261055 13 1 0 2.191213 0.711277 -1.342661 14 1 0 2.680168 1.606782 0.113912 15 6 0 -2.403458 1.193424 -0.351908 16 1 0 -2.358330 1.383083 -1.425202 17 1 0 -1.932067 2.023768 0.171256 18 1 0 -3.455922 1.168348 -0.062035 19 8 0 -1.693171 -0.293127 1.418390 20 1 0 -2.592683 -0.305998 1.747605 21 8 0 2.606433 -0.434564 0.310254 22 8 0 3.820061 -0.663986 -0.095637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3967336 0.6788946 0.6498137 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.2025530710 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1883613286 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000384 0.000018 -0.000015 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045424514 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001592 -0.000002541 0.000001425 2 6 -0.000005258 -0.000005250 -0.000002256 3 1 -0.000000401 -0.000001425 -0.000002609 4 1 -0.000001860 0.000000148 0.000000972 5 6 0.000006671 0.000008132 -0.000002256 6 6 -0.000005603 0.000002594 0.000007276 7 1 0.000002667 -0.000002898 -0.000005184 8 1 0.000002084 -0.000003248 -0.000000333 9 6 0.000009938 -0.000015449 -0.000001724 10 1 -0.000001825 0.000004901 0.000003256 11 1 0.000002979 0.000005002 -0.000001871 12 6 -0.000009438 0.000014924 -0.000003815 13 1 0.000000839 0.000000682 -0.000006583 14 1 0.000004833 0.000001532 0.000001197 15 6 0.000002946 -0.000006989 -0.000000024 16 1 -0.000001647 0.000002417 -0.000003385 17 1 -0.000000443 0.000005538 0.000000289 18 1 -0.000004341 0.000002510 0.000000531 19 8 0.000004350 -0.000002413 0.000004240 20 1 -0.000006232 0.000002018 0.000005514 21 8 0.000040789 -0.000022783 -0.000006495 22 8 -0.000042640 0.000012599 0.000011836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042640 RMS 0.000009338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045829 RMS 0.000005363 Search for a local minimum. Step number 9 out of a maximum of 120 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= -9.05D-08 DEPred=-4.66D-08 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.85D-03 DXMaxT set to 3.45D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00252 0.00275 0.00292 0.00431 Eigenvalues --- 0.00489 0.00850 0.03483 0.03560 0.04382 Eigenvalues --- 0.04732 0.04835 0.05267 0.05308 0.05476 Eigenvalues --- 0.05506 0.05559 0.05573 0.06606 0.07158 Eigenvalues --- 0.08492 0.08791 0.11408 0.12333 0.12441 Eigenvalues --- 0.13605 0.15743 0.15985 0.15999 0.16017 Eigenvalues --- 0.16036 0.16180 0.16353 0.16502 0.17214 Eigenvalues --- 0.22000 0.22456 0.24310 0.27857 0.28711 Eigenvalues --- 0.28883 0.30751 0.31141 0.31773 0.33891 Eigenvalues --- 0.33986 0.34115 0.34148 0.34177 0.34192 Eigenvalues --- 0.34260 0.34308 0.34350 0.34389 0.34707 Eigenvalues --- 0.36308 0.37021 0.39235 0.53407 0.57826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.03619811D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21390 -0.14398 -0.22874 0.16394 -0.00512 Iteration 1 RMS(Cart)= 0.00035274 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 0.00000 0.00001 0.00000 0.00001 2.05889 R2 2.06108 0.00000 0.00001 0.00000 0.00001 2.06109 R3 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R4 2.88508 0.00001 0.00002 0.00002 0.00004 2.88512 R5 2.89193 0.00000 -0.00001 0.00001 0.00000 2.89193 R6 2.88718 0.00000 -0.00001 0.00001 0.00000 2.88718 R7 2.69847 0.00001 0.00002 0.00002 0.00004 2.69851 R8 2.06626 0.00001 0.00002 0.00000 0.00002 2.06627 R9 2.06223 0.00000 0.00001 0.00000 0.00001 2.06224 R10 2.88118 0.00000 0.00000 0.00001 0.00001 2.88119 R11 2.06022 0.00000 0.00002 -0.00001 0.00001 2.06023 R12 2.06298 0.00000 0.00001 0.00000 0.00001 2.06299 R13 2.85579 -0.00001 0.00000 -0.00002 -0.00002 2.85577 R14 2.06104 0.00001 0.00001 0.00000 0.00001 2.06105 R15 2.05917 0.00000 0.00001 0.00000 0.00001 2.05918 R16 2.73735 0.00001 0.00004 0.00002 0.00006 2.73741 R17 2.06142 0.00000 0.00001 0.00000 0.00001 2.06143 R18 2.05744 0.00000 0.00001 0.00001 0.00001 2.05746 R19 2.06347 0.00000 0.00002 0.00000 0.00001 2.06348 R20 1.81027 0.00001 0.00001 0.00000 0.00001 1.81028 R21 2.45684 -0.00005 -0.00010 0.00001 -0.00009 2.45675 A1 1.89720 0.00000 -0.00001 0.00000 -0.00001 1.89719 A2 1.89204 0.00000 0.00001 0.00000 0.00001 1.89205 A3 1.92442 0.00000 -0.00003 0.00002 -0.00001 1.92440 A4 1.88133 0.00000 0.00000 0.00000 0.00000 1.88133 A5 1.93845 0.00000 0.00001 0.00000 0.00001 1.93847 A6 1.92910 0.00000 0.00002 -0.00002 0.00000 1.92911 A7 1.91001 0.00000 -0.00001 0.00000 -0.00001 1.91000 A8 1.92311 0.00000 -0.00001 0.00000 -0.00001 1.92311 A9 1.91388 0.00000 -0.00001 0.00000 -0.00001 1.91386 A10 1.95724 0.00000 0.00004 -0.00002 0.00003 1.95727 A11 1.84221 0.00000 0.00000 0.00000 0.00000 1.84221 A12 1.91561 0.00000 -0.00001 0.00001 0.00000 1.91561 A13 1.89061 0.00000 0.00001 0.00000 0.00001 1.89061 A14 1.87746 0.00000 0.00001 0.00001 0.00002 1.87748 A15 2.00604 0.00000 0.00004 -0.00001 0.00003 2.00607 A16 1.86710 0.00000 -0.00003 -0.00001 -0.00004 1.86705 A17 1.91299 0.00000 0.00000 0.00000 0.00000 1.91298 A18 1.90453 0.00000 -0.00002 0.00000 -0.00002 1.90452 A19 1.91810 0.00000 0.00001 0.00000 0.00001 1.91811 A20 1.93086 0.00000 0.00002 0.00000 0.00002 1.93088 A21 1.97122 0.00000 0.00000 0.00003 0.00003 1.97124 A22 1.86604 0.00000 -0.00004 -0.00001 -0.00004 1.86600 A23 1.91198 0.00000 0.00003 0.00001 0.00004 1.91202 A24 1.86203 -0.00001 -0.00002 -0.00004 -0.00006 1.86196 A25 1.96501 0.00000 0.00000 0.00001 0.00001 1.96502 A26 1.95745 0.00000 0.00000 0.00003 0.00003 1.95748 A27 1.89120 0.00000 0.00001 -0.00001 0.00000 1.89120 A28 1.90770 0.00000 0.00001 0.00000 0.00001 1.90771 A29 1.86944 0.00000 0.00000 -0.00002 -0.00002 1.86942 A30 1.86832 0.00000 -0.00001 -0.00002 -0.00003 1.86829 A31 1.93801 0.00000 0.00001 0.00001 0.00002 1.93803 A32 1.93717 0.00000 0.00004 0.00001 0.00005 1.93721 A33 1.92404 0.00000 0.00001 0.00000 0.00000 1.92404 A34 1.89892 0.00000 -0.00001 -0.00001 -0.00002 1.89891 A35 1.88080 0.00000 -0.00002 -0.00001 -0.00003 1.88077 A36 1.88311 0.00000 -0.00003 0.00000 -0.00003 1.88308 A37 1.89746 0.00000 0.00002 -0.00001 0.00002 1.89747 A38 1.94986 -0.00001 0.00003 -0.00005 -0.00002 1.94983 D1 1.00737 0.00000 -0.00002 0.00008 0.00006 1.00743 D2 -3.11599 0.00000 0.00002 0.00007 0.00009 -3.11590 D3 -1.00563 0.00000 0.00000 0.00008 0.00008 -1.00555 D4 -1.09681 0.00000 0.00001 0.00007 0.00008 -1.09673 D5 1.06302 0.00000 0.00005 0.00005 0.00010 1.06312 D6 -3.10981 0.00000 0.00002 0.00007 0.00009 -3.10972 D7 3.09902 0.00000 -0.00001 0.00008 0.00007 3.09909 D8 -1.02433 0.00000 0.00003 0.00006 0.00009 -1.02424 D9 1.08603 0.00000 0.00000 0.00008 0.00008 1.08611 D10 1.03838 0.00000 0.00010 0.00000 0.00009 1.03847 D11 -0.97415 0.00000 0.00013 0.00000 0.00013 -0.97401 D12 -3.09904 0.00000 0.00012 0.00000 0.00012 -3.09892 D13 -1.10123 0.00000 0.00009 0.00000 0.00009 -1.10114 D14 -3.11376 0.00000 0.00012 0.00001 0.00013 -3.11363 D15 1.04453 0.00000 0.00012 0.00000 0.00012 1.04465 D16 3.09673 0.00000 0.00007 0.00000 0.00007 3.09680 D17 1.08420 0.00000 0.00011 0.00000 0.00011 1.08431 D18 -1.04069 0.00000 0.00010 0.00000 0.00010 -1.04059 D19 -1.12384 0.00000 0.00002 0.00006 0.00008 -1.12376 D20 3.04471 0.00000 0.00000 0.00006 0.00006 3.04477 D21 0.95925 0.00000 0.00001 0.00006 0.00007 0.95932 D22 1.00833 0.00000 0.00003 0.00005 0.00009 1.00841 D23 -1.10631 0.00000 0.00001 0.00005 0.00006 -1.10625 D24 3.09142 0.00000 0.00002 0.00005 0.00007 3.09149 D25 3.05002 0.00000 0.00005 0.00005 0.00010 3.05013 D26 0.93539 0.00000 0.00003 0.00005 0.00008 0.93547 D27 -1.15007 0.00000 0.00004 0.00005 0.00009 -1.14998 D28 -1.05215 0.00000 -0.00012 -0.00009 -0.00021 -1.05235 D29 -3.10790 0.00000 -0.00010 -0.00009 -0.00019 -3.10808 D30 1.06274 0.00000 -0.00014 -0.00008 -0.00022 1.06252 D31 0.94547 0.00000 0.00017 0.00017 0.00034 0.94582 D32 -1.11114 0.00000 0.00020 0.00017 0.00038 -1.11076 D33 3.08628 0.00000 0.00022 0.00020 0.00042 3.08670 D34 3.07921 0.00000 0.00021 0.00017 0.00038 3.07959 D35 1.02260 0.00000 0.00024 0.00017 0.00041 1.02301 D36 -1.06317 0.00000 0.00025 0.00020 0.00045 -1.06272 D37 -1.16467 0.00000 0.00015 0.00016 0.00031 -1.16436 D38 3.06191 0.00000 0.00018 0.00016 0.00035 3.06225 D39 0.97613 0.00000 0.00020 0.00019 0.00039 0.97652 D40 0.90038 0.00000 0.00013 0.00018 0.00031 0.90069 D41 3.06066 0.00000 0.00014 0.00021 0.00036 3.06102 D42 -1.16402 0.00000 0.00014 0.00020 0.00034 -1.16368 D43 3.04459 0.00000 0.00017 0.00021 0.00038 3.04497 D44 -1.07831 0.00000 0.00017 0.00024 0.00042 -1.07789 D45 0.98020 0.00000 0.00017 0.00023 0.00040 0.98060 D46 -1.22466 0.00000 0.00013 0.00018 0.00031 -1.22435 D47 0.93563 0.00000 0.00013 0.00022 0.00035 0.93598 D48 2.99413 0.00000 0.00013 0.00021 0.00033 2.99447 D49 3.05151 0.00000 0.00000 0.00011 0.00011 3.05162 D50 0.92731 0.00000 0.00000 0.00011 0.00012 0.92743 D51 -1.11716 0.00000 0.00000 0.00013 0.00013 -1.11703 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-7.465533D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5303 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,19) 1.428 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5112 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4485 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0919 -DE/DX = 0.0 ! ! R20 R(19,20) 0.958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7017 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4059 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2609 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7922 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0653 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5293 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4354 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1862 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6571 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1418 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.551 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7565 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3238 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5708 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9768 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1217 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8991 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.63 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9424 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9162 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5484 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.6862 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.5868 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1539 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.3579 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.303 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1113 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.0468 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0396 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9916 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2392 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8004 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7617 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8945 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7162 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7185 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.7179 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.533 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.6183 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8425 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9066 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.1787 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.561 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6899 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.2247 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.4947 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.8144 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.5619 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.096 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.4051 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.8474 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.4294 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.1202 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.6272 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.3913 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.4489 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.9613 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.7729 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.387 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.1254 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.7536 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.5937 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.8939 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.2835 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.0693 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.8905 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.1716 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -63.6634 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 176.8306 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 176.4259 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.5909 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.9151 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.7307 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.4343 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 55.9282 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.588 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.3631 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -66.6933 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.4423 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.7825 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.161 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.1677 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.6075 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.551 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 174.8385 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 53.1312 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -64.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.014626 -2.261266 -0.280412 2 6 0 -2.481642 -1.327753 -0.592650 3 1 0 -2.483765 -1.285185 -1.682495 4 1 0 -3.520932 -1.332868 -0.256826 5 6 0 -1.732832 -0.137344 0.001557 6 6 0 -0.267040 -0.188255 -0.435275 7 1 0 -0.232546 -0.155229 -1.527647 8 1 0 0.133336 -1.157392 -0.132989 9 6 0 0.613339 0.916660 0.138020 10 1 0 0.533016 0.928598 1.225213 11 1 0 0.282105 1.894880 -0.215728 12 6 0 2.064677 0.779803 -0.260318 13 1 0 2.194519 0.665345 -1.337151 14 1 0 2.667212 1.618231 0.088044 15 6 0 -2.410580 1.169375 -0.407597 16 1 0 -2.356160 1.317530 -1.486974 17 1 0 -1.946644 2.020980 0.087291 18 1 0 -3.465586 1.151847 -0.126546 19 8 0 -1.711964 -0.245087 1.425305 20 1 0 -2.614427 -0.248362 1.746585 21 8 0 2.598091 -0.414238 0.362590 22 8 0 3.816124 -0.654941 -0.023071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089515 0.000000 3 H 1.771627 1.090678 0.000000 4 H 1.769587 1.092213 1.763667 0.000000 5 C 2.161009 1.526720 2.171974 2.166412 0.000000 6 C 2.715772 2.495533 2.769961 3.453954 1.530346 7 H 3.027672 2.703233 2.523642 3.716894 2.142345 8 H 2.419507 2.660530 3.044095 3.660574 2.131005 9 C 4.144937 3.892323 4.213603 4.723185 2.575668 10 H 4.351163 4.181376 4.738836 4.872901 2.787047 11 H 4.748969 4.262128 4.462539 4.988300 2.870038 12 C 5.088145 5.022076 5.193754 5.971802 3.915457 13 H 5.234373 5.137432 5.080371 6.150312 4.226173 14 H 6.091459 5.971002 6.172293 6.864477 4.738133 15 C 3.455756 2.504984 2.766872 2.741684 1.527830 16 H 3.792126 2.795189 2.613165 3.145562 2.172768 17 H 4.298541 3.458693 3.788319 3.720899 2.170582 18 H 3.711914 2.708103 3.053535 2.488743 2.163530 19 O 2.658204 2.415929 3.366883 2.699110 1.427971 20 H 2.918948 2.579678 3.584782 2.451848 1.958228 21 O 5.010203 5.248874 5.546727 6.218521 4.354757 22 O 6.053442 6.359163 6.545189 7.372016 5.573098 6 7 8 9 10 6 C 0.000000 7 H 1.093415 0.000000 8 H 1.091286 1.755924 0.000000 9 C 1.524655 2.153813 2.146053 0.000000 10 H 2.155149 3.055978 2.521073 1.090221 0.000000 11 H 2.165459 2.487758 3.057016 1.091682 1.752988 12 C 2.530741 2.785253 2.738433 1.511219 2.138907 13 H 2.757043 2.569100 3.003473 2.177021 3.065225 14 H 3.485268 3.763537 3.764767 2.170966 2.514665 15 C 2.537457 2.784407 3.458433 3.083124 3.374730 16 H 2.781704 2.584649 3.762460 3.408699 3.981779 17 H 2.823979 3.206562 3.804851 2.788478 2.938857 18 H 3.481649 3.758202 4.276081 4.094257 4.226809 19 O 2.356436 3.304040 2.581805 2.900655 2.541163 20 H 3.205363 4.050016 3.450991 3.789886 3.400509 21 O 2.982723 3.413588 2.621621 2.400200 2.609954 22 O 4.130368 4.348010 3.718531 3.571234 3.852870 11 12 13 14 15 11 H 0.000000 12 C 2.103081 0.000000 13 H 2.535089 1.090655 0.000000 14 H 2.420237 1.089664 1.778374 0.000000 15 C 2.795304 4.494595 4.724940 5.121631 0.000000 16 H 2.984936 4.619268 4.599617 5.273080 1.090856 17 H 2.252786 4.213318 4.584323 4.631401 1.088752 18 H 3.821680 5.544377 5.808532 6.154249 1.091941 19 O 3.353917 4.260838 4.870387 4.943421 2.418325 20 H 4.102933 5.194112 5.785348 5.842143 2.586895 21 O 3.321185 1.448543 2.053652 2.052092 5.309219 22 O 4.362109 2.276476 2.469729 2.549442 6.499833 16 17 18 19 20 16 H 0.000000 17 H 1.772246 0.000000 18 H 1.763248 1.763038 0.000000 19 O 3.367214 2.642048 2.726694 0.000000 20 H 3.602030 2.889481 2.488710 0.957951 0.000000 21 O 5.564576 5.163400 6.281725 4.442359 5.395675 22 O 6.643097 6.354701 7.503232 5.729357 6.681989 21 22 21 O 0.000000 22 O 1.300106 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.018373 -2.240797 -0.361181 2 6 0 -2.484936 -1.294432 -0.632757 3 1 0 -2.496814 -1.209697 -1.720074 4 1 0 -3.521144 -1.309274 -0.287820 5 6 0 -1.726597 -0.130280 0.000129 6 6 0 -0.265022 -0.168851 -0.451835 7 1 0 -0.240339 -0.093669 -1.542383 8 1 0 0.134690 -1.150220 -0.190967 9 6 0 0.624392 0.910266 0.155636 10 1 0 0.553993 0.880358 1.243170 11 1 0 0.293382 1.902485 -0.156939 12 6 0 2.071562 0.784368 -0.261055 13 1 0 2.191213 0.711277 -1.342661 14 1 0 2.680168 1.606782 0.113912 15 6 0 -2.403458 1.193424 -0.351908 16 1 0 -2.358330 1.383083 -1.425202 17 1 0 -1.932067 2.023768 0.171256 18 1 0 -3.455922 1.168348 -0.062035 19 8 0 -1.693171 -0.293127 1.418390 20 1 0 -2.592683 -0.305998 1.747605 21 8 0 2.606433 -0.434564 0.310254 22 8 0 3.820061 -0.663986 -0.095637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3967336 0.6788946 0.6498137 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36948 -19.31644 -19.25484 -10.35236 -10.34787 Alpha occ. eigenvalues -- -10.29488 -10.28789 -10.28218 -10.27999 -1.30389 Alpha occ. eigenvalues -- -1.13355 -0.98729 -0.91172 -0.86061 -0.80001 Alpha occ. eigenvalues -- -0.78573 -0.71247 -0.67250 -0.61657 -0.61484 Alpha occ. eigenvalues -- -0.58894 -0.57452 -0.55369 -0.54280 -0.52018 Alpha occ. eigenvalues -- -0.51306 -0.49268 -0.48746 -0.47348 -0.45439 Alpha occ. eigenvalues -- -0.44304 -0.43378 -0.42857 -0.40420 -0.36572 Alpha occ. eigenvalues -- -0.36312 -0.35956 Alpha virt. eigenvalues -- 0.02471 0.03205 0.03561 0.04151 0.05089 Alpha virt. eigenvalues -- 0.05245 0.05630 0.05862 0.06343 0.07438 Alpha virt. eigenvalues -- 0.07762 0.08311 0.08595 0.10032 0.10741 Alpha virt. eigenvalues -- 0.11199 0.11488 0.11875 0.12287 0.12564 Alpha virt. eigenvalues -- 0.12761 0.13162 0.13760 0.13861 0.14163 Alpha virt. eigenvalues -- 0.14545 0.14774 0.15650 0.15816 0.16314 Alpha virt. eigenvalues -- 0.17231 0.17751 0.18274 0.18394 0.18891 Alpha virt. eigenvalues -- 0.20168 0.20352 0.20834 0.21220 0.21992 Alpha virt. eigenvalues -- 0.22426 0.22787 0.23184 0.23473 0.23858 Alpha virt. eigenvalues -- 0.24173 0.24620 0.25128 0.25284 0.25570 Alpha virt. eigenvalues -- 0.26005 0.26744 0.27253 0.28315 0.28627 Alpha virt. eigenvalues -- 0.29247 0.29527 0.29912 0.30521 0.30810 Alpha virt. eigenvalues -- 0.31468 0.31658 0.32375 0.32542 0.33746 Alpha virt. eigenvalues -- 0.34093 0.34607 0.34732 0.34997 0.35834 Alpha virt. eigenvalues -- 0.36681 0.36828 0.36943 0.37665 0.38009 Alpha virt. eigenvalues -- 0.38406 0.38688 0.39039 0.39392 0.39993 Alpha virt. eigenvalues -- 0.40097 0.40644 0.41369 0.41469 0.41669 Alpha virt. eigenvalues -- 0.42017 0.42442 0.43160 0.43567 0.43801 Alpha virt. eigenvalues -- 0.44347 0.44497 0.45232 0.45569 0.46107 Alpha virt. eigenvalues -- 0.46766 0.46951 0.47316 0.47817 0.48618 Alpha virt. eigenvalues -- 0.48913 0.49428 0.49810 0.49935 0.50853 Alpha virt. eigenvalues -- 0.51166 0.51859 0.52466 0.53249 0.53602 Alpha virt. eigenvalues -- 0.53747 0.54120 0.55312 0.55546 0.56521 Alpha virt. eigenvalues -- 0.56717 0.57047 0.58005 0.58553 0.59202 Alpha virt. eigenvalues -- 0.59290 0.59748 0.60352 0.61189 0.61617 Alpha virt. eigenvalues -- 0.62504 0.62935 0.63299 0.63848 0.65003 Alpha virt. eigenvalues -- 0.65309 0.65752 0.65891 0.67877 0.68150 Alpha virt. eigenvalues -- 0.68793 0.69662 0.70232 0.71095 0.71982 Alpha virt. eigenvalues -- 0.72271 0.72698 0.73731 0.73860 0.74838 Alpha virt. eigenvalues -- 0.75861 0.76241 0.76458 0.76835 0.77739 Alpha virt. eigenvalues -- 0.78388 0.78850 0.79197 0.80024 0.80564 Alpha virt. eigenvalues -- 0.81363 0.81610 0.81917 0.82858 0.83604 Alpha virt. eigenvalues -- 0.83992 0.84308 0.84527 0.85565 0.86591 Alpha virt. eigenvalues -- 0.87078 0.87429 0.88066 0.88608 0.89094 Alpha virt. eigenvalues -- 0.89740 0.90387 0.90623 0.90833 0.91517 Alpha virt. eigenvalues -- 0.92012 0.92953 0.93176 0.93480 0.95167 Alpha virt. eigenvalues -- 0.95806 0.96060 0.96851 0.97158 0.98019 Alpha virt. eigenvalues -- 0.98366 0.99461 1.00036 1.00120 1.00801 Alpha virt. eigenvalues -- 1.01597 1.01907 1.02691 1.03006 1.03808 Alpha virt. eigenvalues -- 1.04259 1.05273 1.05823 1.05978 1.06244 Alpha virt. eigenvalues -- 1.06937 1.08004 1.09003 1.09368 1.09591 Alpha virt. eigenvalues -- 1.10003 1.11343 1.12162 1.12507 1.13003 Alpha virt. eigenvalues -- 1.13507 1.13903 1.14213 1.14853 1.15375 Alpha virt. eigenvalues -- 1.15678 1.16904 1.17924 1.18317 1.19372 Alpha virt. eigenvalues -- 1.20123 1.20704 1.21190 1.21965 1.22520 Alpha virt. eigenvalues -- 1.23373 1.25094 1.25644 1.26430 1.26846 Alpha virt. eigenvalues -- 1.27643 1.28482 1.29271 1.29651 1.31063 Alpha virt. eigenvalues -- 1.32158 1.32839 1.33219 1.34002 1.34606 Alpha virt. eigenvalues -- 1.35261 1.35958 1.37176 1.38353 1.38562 Alpha virt. eigenvalues -- 1.39127 1.40102 1.40741 1.41181 1.42239 Alpha virt. eigenvalues -- 1.42364 1.43864 1.44532 1.45686 1.45743 Alpha virt. eigenvalues -- 1.47037 1.47609 1.47745 1.48422 1.49407 Alpha virt. eigenvalues -- 1.50217 1.50422 1.51442 1.51797 1.52738 Alpha virt. eigenvalues -- 1.53684 1.53883 1.54911 1.55732 1.56385 Alpha virt. eigenvalues -- 1.56464 1.57690 1.58692 1.58942 1.59490 Alpha virt. eigenvalues -- 1.60140 1.60567 1.60762 1.61680 1.62908 Alpha virt. eigenvalues -- 1.63185 1.63917 1.64219 1.65055 1.65336 Alpha virt. eigenvalues -- 1.66051 1.66354 1.66633 1.67499 1.68824 Alpha virt. eigenvalues -- 1.69750 1.70228 1.70852 1.71078 1.72604 Alpha virt. eigenvalues -- 1.73634 1.74356 1.75348 1.75847 1.76263 Alpha virt. eigenvalues -- 1.77178 1.77325 1.78220 1.78918 1.80315 Alpha virt. eigenvalues -- 1.81085 1.81347 1.82579 1.82929 1.83853 Alpha virt. eigenvalues -- 1.85001 1.85623 1.86743 1.87633 1.87935 Alpha virt. eigenvalues -- 1.89030 1.90005 1.90476 1.91094 1.91919 Alpha virt. eigenvalues -- 1.92600 1.93923 1.95003 1.96037 1.97211 Alpha virt. eigenvalues -- 1.97297 1.97700 1.98764 1.99717 2.01301 Alpha virt. eigenvalues -- 2.02622 2.03146 2.03797 2.04287 2.06333 Alpha virt. eigenvalues -- 2.06901 2.06971 2.09082 2.09822 2.10108 Alpha virt. eigenvalues -- 2.10995 2.11526 2.12414 2.13094 2.13244 Alpha virt. eigenvalues -- 2.14028 2.15359 2.16186 2.17156 2.18183 Alpha virt. eigenvalues -- 2.18823 2.19361 2.19985 2.22352 2.22543 Alpha virt. eigenvalues -- 2.23353 2.25066 2.25190 2.27813 2.28367 Alpha virt. eigenvalues -- 2.29780 2.30085 2.31977 2.32619 2.33708 Alpha virt. eigenvalues -- 2.35324 2.36232 2.37521 2.37905 2.38145 Alpha virt. eigenvalues -- 2.39644 2.41709 2.42779 2.43488 2.44731 Alpha virt. eigenvalues -- 2.48577 2.49132 2.49939 2.51733 2.52454 Alpha virt. eigenvalues -- 2.53343 2.56121 2.58089 2.58356 2.60126 Alpha virt. eigenvalues -- 2.61764 2.62613 2.65145 2.67930 2.69900 Alpha virt. eigenvalues -- 2.70426 2.72766 2.73926 2.75030 2.78468 Alpha virt. eigenvalues -- 2.79320 2.81472 2.83276 2.84285 2.85668 Alpha virt. eigenvalues -- 2.89257 2.91161 2.95039 2.97301 2.98035 Alpha virt. eigenvalues -- 2.99768 3.00741 3.04978 3.05657 3.06572 Alpha virt. eigenvalues -- 3.08818 3.10727 3.13196 3.18768 3.19858 Alpha virt. eigenvalues -- 3.21429 3.23004 3.24991 3.26267 3.27387 Alpha virt. eigenvalues -- 3.29814 3.31123 3.31719 3.34351 3.35130 Alpha virt. eigenvalues -- 3.36361 3.38054 3.39465 3.41657 3.42344 Alpha virt. eigenvalues -- 3.43262 3.44394 3.45530 3.46596 3.47420 Alpha virt. eigenvalues -- 3.49695 3.49876 3.51817 3.52563 3.53422 Alpha virt. eigenvalues -- 3.53989 3.55388 3.56117 3.56972 3.58186 Alpha virt. eigenvalues -- 3.59409 3.60502 3.61290 3.62945 3.64406 Alpha virt. eigenvalues -- 3.64740 3.65792 3.67239 3.67725 3.68957 Alpha virt. eigenvalues -- 3.69581 3.70665 3.71350 3.72716 3.73320 Alpha virt. eigenvalues -- 3.74749 3.75232 3.77076 3.79057 3.80274 Alpha virt. eigenvalues -- 3.80445 3.81397 3.82015 3.84051 3.84846 Alpha virt. eigenvalues -- 3.85640 3.85937 3.86375 3.88836 3.90884 Alpha virt. eigenvalues -- 3.91762 3.93141 3.93980 3.94856 3.97382 Alpha virt. eigenvalues -- 3.98485 3.99628 3.99933 4.00667 4.02819 Alpha virt. eigenvalues -- 4.03284 4.04831 4.05719 4.06509 4.07317 Alpha virt. eigenvalues -- 4.09238 4.09988 4.11297 4.11638 4.12766 Alpha virt. eigenvalues -- 4.13630 4.15115 4.16483 4.17876 4.19083 Alpha virt. eigenvalues -- 4.20342 4.22571 4.24251 4.26498 4.26931 Alpha virt. eigenvalues -- 4.27816 4.28475 4.30971 4.32338 4.33309 Alpha virt. eigenvalues -- 4.35426 4.35921 4.37540 4.38313 4.42496 Alpha virt. eigenvalues -- 4.43165 4.44283 4.45511 4.45809 4.46517 Alpha virt. eigenvalues -- 4.47332 4.50428 4.51347 4.51357 4.54530 Alpha virt. eigenvalues -- 4.55613 4.56188 4.57172 4.58736 4.61438 Alpha virt. eigenvalues -- 4.61935 4.62402 4.63203 4.64103 4.65879 Alpha virt. eigenvalues -- 4.67528 4.67859 4.69696 4.70056 4.72166 Alpha virt. eigenvalues -- 4.73836 4.75044 4.77063 4.79221 4.79641 Alpha virt. eigenvalues -- 4.81482 4.83074 4.85612 4.86673 4.88429 Alpha virt. eigenvalues -- 4.89487 4.90623 4.90959 4.92777 4.94500 Alpha virt. eigenvalues -- 4.96522 4.97241 5.00972 5.01995 5.03378 Alpha virt. eigenvalues -- 5.05148 5.07075 5.07905 5.08915 5.10276 Alpha virt. eigenvalues -- 5.10963 5.12969 5.13485 5.15149 5.17342 Alpha virt. eigenvalues -- 5.17919 5.18731 5.19749 5.21708 5.24608 Alpha virt. eigenvalues -- 5.25509 5.26252 5.27082 5.28059 5.30560 Alpha virt. eigenvalues -- 5.31157 5.32138 5.34808 5.35672 5.37546 Alpha virt. eigenvalues -- 5.39543 5.40319 5.42229 5.45703 5.46898 Alpha virt. eigenvalues -- 5.47806 5.48969 5.52202 5.52583 5.55396 Alpha virt. eigenvalues -- 5.56663 5.59726 5.60044 5.63315 5.66328 Alpha virt. eigenvalues -- 5.67931 5.68977 5.71166 5.75087 5.78558 Alpha virt. eigenvalues -- 5.79568 5.83389 5.84179 5.88542 5.90509 Alpha virt. eigenvalues -- 5.92059 5.92874 5.96494 5.97590 5.99289 Alpha virt. eigenvalues -- 6.00112 6.01938 6.03200 6.06508 6.08221 Alpha virt. eigenvalues -- 6.13410 6.15003 6.17571 6.20345 6.21659 Alpha virt. eigenvalues -- 6.23211 6.34644 6.40435 6.43434 6.45530 Alpha virt. eigenvalues -- 6.49605 6.51044 6.55504 6.59050 6.60155 Alpha virt. eigenvalues -- 6.62090 6.64174 6.65779 6.66216 6.67636 Alpha virt. eigenvalues -- 6.70507 6.73437 6.74918 6.76893 6.77799 Alpha virt. eigenvalues -- 6.78315 6.87349 6.94437 6.96826 7.05463 Alpha virt. eigenvalues -- 7.09305 7.16842 7.17384 7.18385 7.24957 Alpha virt. eigenvalues -- 7.26720 7.27109 7.34932 7.38863 7.43719 Alpha virt. eigenvalues -- 7.55065 7.65527 7.76926 7.95354 7.96762 Alpha virt. eigenvalues -- 8.28324 8.32872 13.16081 14.63411 16.75531 Alpha virt. eigenvalues -- 17.37446 17.68517 17.78107 17.98135 18.41924 Alpha virt. eigenvalues -- 19.39087 Beta occ. eigenvalues -- -19.36054 -19.29969 -19.25484 -10.35236 -10.34823 Beta occ. eigenvalues -- -10.29490 -10.28788 -10.28218 -10.27999 -1.27553 Beta occ. eigenvalues -- -1.13355 -0.96108 -0.90757 -0.85252 -0.79998 Beta occ. eigenvalues -- -0.77969 -0.70891 -0.67181 -0.60389 -0.58706 Beta occ. eigenvalues -- -0.58434 -0.56843 -0.54519 -0.53205 -0.51862 Beta occ. eigenvalues -- -0.50541 -0.48697 -0.47295 -0.46334 -0.45081 Beta occ. eigenvalues -- -0.44168 -0.43000 -0.42400 -0.40311 -0.36482 Beta occ. eigenvalues -- -0.34397 Beta virt. eigenvalues -- -0.02709 0.02476 0.03243 0.03595 0.04187 Beta virt. eigenvalues -- 0.05164 0.05266 0.05671 0.05899 0.06350 Beta virt. eigenvalues -- 0.07508 0.07779 0.08336 0.08663 0.10044 Beta virt. eigenvalues -- 0.10757 0.11219 0.11522 0.11919 0.12314 Beta virt. eigenvalues -- 0.12614 0.12854 0.13165 0.13776 0.13965 Beta virt. eigenvalues -- 0.14270 0.14676 0.14836 0.15717 0.15824 Beta virt. eigenvalues -- 0.16459 0.17270 0.17825 0.18343 0.18518 Beta virt. eigenvalues -- 0.18922 0.20295 0.20466 0.20996 0.21353 Beta virt. eigenvalues -- 0.22069 0.22524 0.23046 0.23250 0.23544 Beta virt. eigenvalues -- 0.23911 0.24512 0.24828 0.25360 0.25394 Beta virt. eigenvalues -- 0.25738 0.26291 0.27030 0.27290 0.28371 Beta virt. eigenvalues -- 0.28678 0.29328 0.29578 0.30003 0.30565 Beta virt. eigenvalues -- 0.30819 0.31517 0.31747 0.32408 0.32590 Beta virt. eigenvalues -- 0.33787 0.34114 0.34672 0.34761 0.35047 Beta virt. eigenvalues -- 0.35864 0.36774 0.36919 0.36989 0.37684 Beta virt. eigenvalues -- 0.38021 0.38416 0.38711 0.39070 0.39416 Beta virt. eigenvalues -- 0.40025 0.40114 0.40678 0.41422 0.41503 Beta virt. eigenvalues -- 0.41704 0.42031 0.42478 0.43233 0.43595 Beta virt. eigenvalues -- 0.43848 0.44393 0.44545 0.45243 0.45585 Beta virt. eigenvalues -- 0.46173 0.46791 0.46972 0.47346 0.47866 Beta virt. eigenvalues -- 0.48657 0.48935 0.49456 0.49869 0.49946 Beta virt. eigenvalues -- 0.50929 0.51226 0.51906 0.52485 0.53274 Beta virt. eigenvalues -- 0.53641 0.53786 0.54144 0.55348 0.55579 Beta virt. eigenvalues -- 0.56571 0.56732 0.57091 0.58125 0.58587 Beta virt. eigenvalues -- 0.59247 0.59311 0.59818 0.60378 0.61253 Beta virt. eigenvalues -- 0.61640 0.62552 0.63012 0.63316 0.63884 Beta virt. eigenvalues -- 0.65039 0.65357 0.65798 0.65969 0.67919 Beta virt. eigenvalues -- 0.68209 0.68864 0.69743 0.70256 0.71124 Beta virt. eigenvalues -- 0.72178 0.72393 0.72815 0.73758 0.74005 Beta virt. eigenvalues -- 0.74863 0.75884 0.76238 0.76640 0.76967 Beta virt. eigenvalues -- 0.78068 0.78456 0.78879 0.79294 0.80080 Beta virt. eigenvalues -- 0.80752 0.81397 0.81739 0.81956 0.82943 Beta virt. eigenvalues -- 0.83682 0.84034 0.84381 0.84569 0.85600 Beta virt. eigenvalues -- 0.86629 0.87108 0.87478 0.88145 0.88674 Beta virt. eigenvalues -- 0.89207 0.89811 0.90499 0.90699 0.90957 Beta virt. eigenvalues -- 0.91616 0.92041 0.93012 0.93262 0.93554 Beta virt. eigenvalues -- 0.95198 0.95894 0.96138 0.96949 0.97230 Beta virt. eigenvalues -- 0.98056 0.98399 0.99531 1.00129 1.00213 Beta virt. eigenvalues -- 1.00865 1.01644 1.02007 1.02746 1.03071 Beta virt. eigenvalues -- 1.03857 1.04339 1.05372 1.05830 1.06056 Beta virt. eigenvalues -- 1.06324 1.06968 1.08029 1.09080 1.09408 Beta virt. eigenvalues -- 1.09655 1.10250 1.11447 1.12269 1.12540 Beta virt. eigenvalues -- 1.13022 1.13629 1.14095 1.14241 1.14978 Beta virt. eigenvalues -- 1.15462 1.15715 1.16925 1.17957 1.18336 Beta virt. eigenvalues -- 1.19397 1.20225 1.20749 1.21211 1.22036 Beta virt. eigenvalues -- 1.22553 1.23414 1.25259 1.25668 1.26475 Beta virt. eigenvalues -- 1.26865 1.27705 1.28574 1.29302 1.29791 Beta virt. eigenvalues -- 1.31097 1.32226 1.32883 1.33343 1.34124 Beta virt. eigenvalues -- 1.34722 1.35290 1.36060 1.37170 1.38364 Beta virt. eigenvalues -- 1.38609 1.39184 1.40254 1.40818 1.41341 Beta virt. eigenvalues -- 1.42253 1.42386 1.44210 1.44705 1.45702 Beta virt. eigenvalues -- 1.45790 1.47102 1.47646 1.47785 1.48474 Beta virt. eigenvalues -- 1.49479 1.50244 1.50519 1.51540 1.51846 Beta virt. eigenvalues -- 1.52753 1.53703 1.53920 1.54986 1.55769 Beta virt. eigenvalues -- 1.56410 1.56544 1.57727 1.58704 1.59014 Beta virt. eigenvalues -- 1.59518 1.60161 1.60623 1.60787 1.61724 Beta virt. eigenvalues -- 1.62970 1.63223 1.64046 1.64282 1.65094 Beta virt. eigenvalues -- 1.65434 1.66113 1.66421 1.66684 1.67518 Beta virt. eigenvalues -- 1.68862 1.69804 1.70312 1.70883 1.71140 Beta virt. eigenvalues -- 1.72640 1.73701 1.74395 1.75402 1.75877 Beta virt. eigenvalues -- 1.76311 1.77207 1.77382 1.78256 1.78956 Beta virt. eigenvalues -- 1.80357 1.81186 1.81432 1.82650 1.82998 Beta virt. eigenvalues -- 1.83903 1.85082 1.85725 1.86776 1.87697 Beta virt. eigenvalues -- 1.87962 1.89089 1.90049 1.90548 1.91235 Beta virt. eigenvalues -- 1.92017 1.92794 1.94001 1.95065 1.96226 Beta virt. eigenvalues -- 1.97259 1.97397 1.97897 1.99068 1.99805 Beta virt. eigenvalues -- 2.01396 2.02791 2.03549 2.03929 2.04533 Beta virt. eigenvalues -- 2.06520 2.06994 2.07230 2.09528 2.09966 Beta virt. eigenvalues -- 2.10296 2.11278 2.11840 2.12818 2.13383 Beta virt. eigenvalues -- 2.13901 2.14586 2.15700 2.16633 2.17460 Beta virt. eigenvalues -- 2.18270 2.19100 2.19751 2.20631 2.22590 Beta virt. eigenvalues -- 2.22709 2.23611 2.25311 2.25578 2.28286 Beta virt. eigenvalues -- 2.28888 2.29868 2.30195 2.32192 2.32810 Beta virt. eigenvalues -- 2.33865 2.35555 2.36518 2.37894 2.38186 Beta virt. eigenvalues -- 2.38376 2.39744 2.41882 2.42983 2.43618 Beta virt. eigenvalues -- 2.44882 2.48716 2.49261 2.50086 2.51923 Beta virt. eigenvalues -- 2.52653 2.53534 2.56414 2.58169 2.58573 Beta virt. eigenvalues -- 2.60257 2.61978 2.62734 2.65398 2.68144 Beta virt. eigenvalues -- 2.70148 2.70669 2.73190 2.74274 2.75153 Beta virt. eigenvalues -- 2.78557 2.79740 2.81799 2.83879 2.84519 Beta virt. eigenvalues -- 2.85792 2.89368 2.91286 2.95125 2.97380 Beta virt. eigenvalues -- 2.98347 3.00004 3.00872 3.05351 3.05785 Beta virt. eigenvalues -- 3.06651 3.08941 3.10918 3.13261 3.18970 Beta virt. eigenvalues -- 3.19990 3.22914 3.23260 3.25082 3.26502 Beta virt. eigenvalues -- 3.27601 3.30205 3.31202 3.31758 3.34380 Beta virt. eigenvalues -- 3.35251 3.36491 3.38164 3.39537 3.41719 Beta virt. eigenvalues -- 3.42413 3.43291 3.44544 3.45792 3.46693 Beta virt. eigenvalues -- 3.47488 3.49717 3.49923 3.51919 3.52655 Beta virt. eigenvalues -- 3.53467 3.54055 3.55435 3.56145 3.57004 Beta virt. eigenvalues -- 3.58242 3.59495 3.60556 3.61308 3.62964 Beta virt. eigenvalues -- 3.64511 3.64756 3.65797 3.67293 3.67752 Beta virt. eigenvalues -- 3.68980 3.69597 3.70703 3.71403 3.72747 Beta virt. eigenvalues -- 3.73342 3.74819 3.75361 3.77117 3.79135 Beta virt. eigenvalues -- 3.80298 3.80493 3.81419 3.82076 3.84091 Beta virt. eigenvalues -- 3.84889 3.85682 3.86016 3.86398 3.88887 Beta virt. eigenvalues -- 3.90906 3.91802 3.93193 3.94013 3.94884 Beta virt. eigenvalues -- 3.97412 3.98521 3.99662 4.00022 4.00739 Beta virt. eigenvalues -- 4.02944 4.03429 4.04924 4.05854 4.06584 Beta virt. eigenvalues -- 4.07363 4.09265 4.10119 4.11364 4.11686 Beta virt. eigenvalues -- 4.13004 4.13936 4.15311 4.16651 4.18026 Beta virt. eigenvalues -- 4.19202 4.20766 4.23134 4.24360 4.26609 Beta virt. eigenvalues -- 4.27096 4.27873 4.28759 4.31324 4.32456 Beta virt. eigenvalues -- 4.33806 4.35579 4.36242 4.37582 4.39141 Beta virt. eigenvalues -- 4.42823 4.43582 4.44419 4.45566 4.45915 Beta virt. eigenvalues -- 4.46632 4.47764 4.50747 4.51416 4.51854 Beta virt. eigenvalues -- 4.55167 4.55858 4.56668 4.57345 4.59068 Beta virt. eigenvalues -- 4.61457 4.62096 4.62572 4.63555 4.64153 Beta virt. eigenvalues -- 4.66037 4.67861 4.68174 4.69743 4.70264 Beta virt. eigenvalues -- 4.72273 4.73855 4.75076 4.77164 4.79292 Beta virt. eigenvalues -- 4.79734 4.81655 4.83158 4.85675 4.86682 Beta virt. eigenvalues -- 4.88485 4.89632 4.90758 4.91030 4.92837 Beta virt. eigenvalues -- 4.94604 4.96638 4.97369 5.01044 5.02061 Beta virt. eigenvalues -- 5.03454 5.05251 5.07125 5.07949 5.09006 Beta virt. eigenvalues -- 5.10320 5.11024 5.13016 5.13499 5.15165 Beta virt. eigenvalues -- 5.17356 5.17964 5.18794 5.19900 5.21730 Beta virt. eigenvalues -- 5.24685 5.25561 5.26304 5.27098 5.28147 Beta virt. eigenvalues -- 5.30595 5.31238 5.32175 5.34849 5.35702 Beta virt. eigenvalues -- 5.37616 5.39579 5.40355 5.42285 5.45721 Beta virt. eigenvalues -- 5.46949 5.47880 5.49003 5.52225 5.52616 Beta virt. eigenvalues -- 5.55411 5.56701 5.59743 5.60076 5.63332 Beta virt. eigenvalues -- 5.66352 5.67975 5.69063 5.72122 5.75234 Beta virt. eigenvalues -- 5.78787 5.79857 5.83487 5.84290 5.88641 Beta virt. eigenvalues -- 5.90572 5.92154 5.93295 5.97114 5.98120 Beta virt. eigenvalues -- 5.99593 6.00644 6.01994 6.04605 6.06635 Beta virt. eigenvalues -- 6.08255 6.13518 6.16235 6.21528 6.22652 Beta virt. eigenvalues -- 6.23919 6.24519 6.35650 6.42262 6.44500 Beta virt. eigenvalues -- 6.47204 6.49963 6.51976 6.55584 6.59415 Beta virt. eigenvalues -- 6.61491 6.62777 6.65037 6.66203 6.67226 Beta virt. eigenvalues -- 6.68963 6.70642 6.74788 6.77347 6.78242 Beta virt. eigenvalues -- 6.79677 6.82322 6.89081 6.98707 6.99802 Beta virt. eigenvalues -- 7.05540 7.09386 7.17843 7.19249 7.20903 Beta virt. eigenvalues -- 7.25954 7.27253 7.29555 7.36049 7.39142 Beta virt. eigenvalues -- 7.46839 7.55066 7.65535 7.77952 7.96553 Beta virt. eigenvalues -- 7.96780 8.29355 8.32878 13.19030 14.64847 Beta virt. eigenvalues -- 16.75542 17.37439 17.68521 17.78105 17.98134 Beta virt. eigenvalues -- 18.41916 19.39087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414428 0.488299 0.010935 -0.014329 -0.044186 -0.031522 2 C 0.488299 6.778532 0.425643 0.415465 -0.352209 0.010807 3 H 0.010935 0.425643 0.368790 0.000719 -0.008055 -0.030225 4 H -0.014329 0.415465 0.000719 0.382998 -0.038641 0.012880 5 C -0.044186 -0.352209 -0.008055 -0.038641 6.552637 -0.932145 6 C -0.031522 0.010807 -0.030225 0.012880 -0.932145 6.707918 7 H -0.009236 0.015088 -0.002515 -0.001730 -0.282652 0.456755 8 H -0.045876 -0.124454 -0.017327 -0.000696 -0.082941 0.390671 9 C 0.002006 -0.022392 0.006153 -0.000048 0.100576 -0.007594 10 H 0.004455 0.015390 0.001045 -0.000269 -0.084048 -0.056051 11 H 0.000427 -0.001958 0.000994 -0.000150 0.007824 -0.025084 12 C 0.000895 -0.022050 0.002788 -0.001160 -0.012709 -0.032623 13 H -0.000034 0.001369 0.000336 0.000044 -0.018759 -0.017038 14 H -0.000202 -0.000473 0.000104 -0.000012 0.017128 0.034380 15 C -0.009612 -0.054005 -0.016634 -0.022220 -0.203827 -0.042197 16 H -0.003447 -0.038479 -0.007575 0.000712 0.004804 0.018106 17 H -0.001023 -0.008531 0.000431 -0.003425 0.019265 -0.104529 18 H -0.000701 -0.013670 -0.001547 -0.007375 -0.124771 0.038190 19 O 0.016163 0.054596 0.000802 -0.005348 -0.711241 0.166116 20 H 0.007597 -0.017984 -0.003532 -0.001105 0.081006 -0.048266 21 O -0.000655 -0.003192 0.000146 -0.000020 0.002383 -0.018984 22 O 0.000293 0.000234 -0.000012 -0.000023 -0.004504 -0.003699 7 8 9 10 11 12 1 H -0.009236 -0.045876 0.002006 0.004455 0.000427 0.000895 2 C 0.015088 -0.124454 -0.022392 0.015390 -0.001958 -0.022050 3 H -0.002515 -0.017327 0.006153 0.001045 0.000994 0.002788 4 H -0.001730 -0.000696 -0.000048 -0.000269 -0.000150 -0.001160 5 C -0.282652 -0.082941 0.100576 -0.084048 0.007824 -0.012709 6 C 0.456755 0.390671 -0.007594 -0.056051 -0.025084 -0.032623 7 H 0.549232 0.062884 0.001050 -0.013689 -0.010435 -0.030681 8 H 0.062884 0.596697 -0.106406 -0.050225 -0.001417 -0.013560 9 C 0.001050 -0.106406 5.952110 0.405675 0.420749 -0.253996 10 H -0.013689 -0.050225 0.405675 0.683313 -0.017270 -0.062173 11 H -0.010435 -0.001417 0.420749 -0.017270 0.444038 -0.072338 12 C -0.030681 -0.013560 -0.253996 -0.062173 -0.072338 6.295536 13 H -0.043556 -0.009527 0.031673 0.065427 0.007317 0.313903 14 H 0.019637 0.007133 -0.109829 -0.102575 -0.018777 0.366157 15 C -0.020864 0.048301 -0.014689 -0.018966 0.003810 -0.015992 16 H -0.000921 0.007534 -0.008569 -0.001004 -0.000425 0.003602 17 H -0.014062 0.005502 0.017970 -0.018176 -0.006412 -0.007133 18 H 0.007089 0.001135 0.001138 0.002130 0.001482 0.000093 19 O 0.038596 0.000856 0.013270 -0.004184 0.006112 -0.001460 20 H -0.000863 -0.000905 0.005048 -0.003665 -0.001348 0.002462 21 O -0.025909 -0.038745 -0.015245 -0.013484 0.008706 0.057022 22 O 0.000406 0.006776 -0.017772 -0.004761 -0.002770 -0.116295 13 14 15 16 17 18 1 H -0.000034 -0.000202 -0.009612 -0.003447 -0.001023 -0.000701 2 C 0.001369 -0.000473 -0.054005 -0.038479 -0.008531 -0.013670 3 H 0.000336 0.000104 -0.016634 -0.007575 0.000431 -0.001547 4 H 0.000044 -0.000012 -0.022220 0.000712 -0.003425 -0.007375 5 C -0.018759 0.017128 -0.203827 0.004804 0.019265 -0.124771 6 C -0.017038 0.034380 -0.042197 0.018106 -0.104529 0.038190 7 H -0.043556 0.019637 -0.020864 -0.000921 -0.014062 0.007089 8 H -0.009527 0.007133 0.048301 0.007534 0.005502 0.001135 9 C 0.031673 -0.109829 -0.014689 -0.008569 0.017970 0.001138 10 H 0.065427 -0.102575 -0.018966 -0.001004 -0.018176 0.002130 11 H 0.007317 -0.018777 0.003810 -0.000425 -0.006412 0.001482 12 C 0.313903 0.366157 -0.015992 0.003602 -0.007133 0.000093 13 H 0.609868 -0.223329 -0.000949 -0.000097 -0.000519 -0.000093 14 H -0.223329 0.678964 -0.000066 0.000186 0.000133 -0.000055 15 C -0.000949 -0.000066 6.452310 0.372282 0.405106 0.457835 16 H -0.000097 0.000186 0.372282 0.373724 -0.024840 0.007383 17 H -0.000519 0.000133 0.405106 -0.024840 0.454805 -0.023301 18 H -0.000093 -0.000055 0.457835 0.007383 -0.023301 0.391823 19 O 0.000108 -0.000609 0.061804 -0.001405 0.026924 0.004074 20 H -0.000430 0.000595 0.006921 -0.000807 0.012010 -0.003805 21 O 0.010379 0.010160 0.000791 -0.000030 0.000452 0.000018 22 O 0.037351 0.039203 -0.000161 0.000071 0.000155 -0.000057 19 20 21 22 1 H 0.016163 0.007597 -0.000655 0.000293 2 C 0.054596 -0.017984 -0.003192 0.000234 3 H 0.000802 -0.003532 0.000146 -0.000012 4 H -0.005348 -0.001105 -0.000020 -0.000023 5 C -0.711241 0.081006 0.002383 -0.004504 6 C 0.166116 -0.048266 -0.018984 -0.003699 7 H 0.038596 -0.000863 -0.025909 0.000406 8 H 0.000856 -0.000905 -0.038745 0.006776 9 C 0.013270 0.005048 -0.015245 -0.017772 10 H -0.004184 -0.003665 -0.013484 -0.004761 11 H 0.006112 -0.001348 0.008706 -0.002770 12 C -0.001460 0.002462 0.057022 -0.116295 13 H 0.000108 -0.000430 0.010379 0.037351 14 H -0.000609 0.000595 0.010160 0.039203 15 C 0.061804 0.006921 0.000791 -0.000161 16 H -0.001405 -0.000807 -0.000030 0.000071 17 H 0.026924 0.012010 0.000452 0.000155 18 H 0.004074 -0.003805 0.000018 -0.000057 19 O 8.967293 0.159595 -0.000040 0.000446 20 H 0.159595 0.707453 -0.000089 0.000045 21 O -0.000040 -0.000089 8.438969 -0.295796 22 O 0.000446 0.000045 -0.295796 8.763330 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000012 0.000269 -0.000089 -0.000316 0.000123 -0.000498 2 C 0.000269 0.000077 -0.000694 0.000976 -0.000249 0.000833 3 H -0.000089 -0.000694 0.000916 -0.001756 0.003788 0.000358 4 H -0.000316 0.000976 -0.001756 0.003295 -0.003008 -0.000297 5 C 0.000123 -0.000249 0.003788 -0.003008 -0.000139 -0.008369 6 C -0.000498 0.000833 0.000358 -0.000297 -0.008369 0.016294 7 H 0.000424 -0.000913 0.000500 -0.000087 0.002223 -0.002384 8 H 0.000613 -0.000530 -0.000639 0.000417 -0.006204 -0.008273 9 C -0.000069 0.000984 -0.001807 0.001302 0.010315 -0.003516 10 H -0.000073 -0.000352 -0.000166 0.000090 -0.000535 0.011758 11 H 0.000105 -0.000415 -0.000244 0.000017 -0.002784 -0.002121 12 C 0.000061 0.000054 -0.000173 0.000091 0.001272 -0.009867 13 H -0.000033 -0.000275 0.000052 -0.000066 0.001462 0.002921 14 H 0.000051 0.000257 -0.000021 0.000039 -0.001402 -0.005251 15 C -0.000206 -0.000204 -0.000038 -0.000498 -0.000256 -0.000635 16 H -0.000090 -0.000180 -0.000039 -0.000144 0.001509 0.000569 17 H 0.000049 0.000347 0.000084 0.000051 -0.002646 -0.001758 18 H -0.000101 -0.000468 0.000213 -0.000504 0.001465 0.001260 19 O -0.000063 0.000287 -0.000517 0.000557 0.001802 0.000751 20 H 0.000047 -0.000091 0.000137 -0.000130 -0.000292 -0.000249 21 O -0.000243 0.000447 0.000118 -0.000003 0.002559 0.011109 22 O 0.000030 -0.000176 -0.000033 -0.000011 0.000218 -0.003263 7 8 9 10 11 12 1 H 0.000424 0.000613 -0.000069 -0.000073 0.000105 0.000061 2 C -0.000913 -0.000530 0.000984 -0.000352 -0.000415 0.000054 3 H 0.000500 -0.000639 -0.001807 -0.000166 -0.000244 -0.000173 4 H -0.000087 0.000417 0.001302 0.000090 0.000017 0.000091 5 C 0.002223 -0.006204 0.010315 -0.000535 -0.002784 0.001272 6 C -0.002384 -0.008273 -0.003516 0.011758 -0.002121 -0.009867 7 H -0.005520 -0.000934 0.003583 -0.000139 0.002870 0.000816 8 H -0.000934 0.019608 -0.006853 0.003304 0.004646 0.000086 9 C 0.003583 -0.006853 0.051493 -0.013903 -0.007748 -0.021324 10 H -0.000139 0.003304 -0.013903 0.002788 0.004211 -0.008731 11 H 0.002870 0.004646 -0.007748 0.004211 0.024691 -0.017853 12 C 0.000816 0.000086 -0.021324 -0.008731 -0.017853 0.011033 13 H 0.000369 0.002657 -0.001241 -0.000380 0.004807 -0.009312 14 H -0.001736 -0.002119 -0.012837 0.003011 -0.010484 0.034427 15 C 0.001115 0.000478 -0.000423 0.000316 0.000395 -0.001233 16 H 0.000515 0.000144 -0.001514 -0.000072 -0.000442 -0.000140 17 H 0.000079 -0.000324 0.003018 0.000336 -0.000208 0.000247 18 H -0.000037 0.000014 -0.001941 -0.000181 -0.000405 -0.000064 19 O 0.000159 0.001249 -0.001989 -0.000761 -0.000190 -0.000128 20 H -0.000105 -0.000307 0.000400 0.000071 0.000036 0.000097 21 O -0.001067 -0.009519 0.015491 -0.000857 0.000286 0.001381 22 O 0.001128 0.002586 -0.003039 -0.000217 -0.000448 -0.002648 13 14 15 16 17 18 1 H -0.000033 0.000051 -0.000206 -0.000090 0.000049 -0.000101 2 C -0.000275 0.000257 -0.000204 -0.000180 0.000347 -0.000468 3 H 0.000052 -0.000021 -0.000038 -0.000039 0.000084 0.000213 4 H -0.000066 0.000039 -0.000498 -0.000144 0.000051 -0.000504 5 C 0.001462 -0.001402 -0.000256 0.001509 -0.002646 0.001465 6 C 0.002921 -0.005251 -0.000635 0.000569 -0.001758 0.001260 7 H 0.000369 -0.001736 0.001115 0.000515 0.000079 -0.000037 8 H 0.002657 -0.002119 0.000478 0.000144 -0.000324 0.000014 9 C -0.001241 -0.012837 -0.000423 -0.001514 0.003018 -0.001941 10 H -0.000380 0.003011 0.000316 -0.000072 0.000336 -0.000181 11 H 0.004807 -0.010484 0.000395 -0.000442 -0.000208 -0.000405 12 C -0.009312 0.034427 -0.001233 -0.000140 0.000247 -0.000064 13 H 0.017840 -0.005102 0.000413 0.000079 0.000077 0.000063 14 H -0.005102 0.022685 -0.000351 -0.000083 -0.000074 -0.000035 15 C 0.000413 -0.000351 0.001456 -0.000251 -0.000152 0.000041 16 H 0.000079 -0.000083 -0.000251 -0.000403 0.000221 0.000452 17 H 0.000077 -0.000074 -0.000152 0.000221 0.000342 -0.000299 18 H 0.000063 -0.000035 0.000041 0.000452 -0.000299 0.000891 19 O -0.000227 0.000205 -0.000035 -0.000272 0.000632 -0.000516 20 H 0.000057 -0.000076 0.000019 0.000086 -0.000063 0.000198 21 O -0.010920 -0.020509 -0.000126 -0.000050 0.000088 0.000011 22 O 0.005211 0.010325 0.000075 0.000030 0.000001 0.000002 19 20 21 22 1 H -0.000063 0.000047 -0.000243 0.000030 2 C 0.000287 -0.000091 0.000447 -0.000176 3 H -0.000517 0.000137 0.000118 -0.000033 4 H 0.000557 -0.000130 -0.000003 -0.000011 5 C 0.001802 -0.000292 0.002559 0.000218 6 C 0.000751 -0.000249 0.011109 -0.003263 7 H 0.000159 -0.000105 -0.001067 0.001128 8 H 0.001249 -0.000307 -0.009519 0.002586 9 C -0.001989 0.000400 0.015491 -0.003039 10 H -0.000761 0.000071 -0.000857 -0.000217 11 H -0.000190 0.000036 0.000286 -0.000448 12 C -0.000128 0.000097 0.001381 -0.002648 13 H -0.000227 0.000057 -0.010920 0.005211 14 H 0.000205 -0.000076 -0.020509 0.010325 15 C -0.000035 0.000019 -0.000126 0.000075 16 H -0.000272 0.000086 -0.000050 0.000030 17 H 0.000632 -0.000063 0.000088 0.000001 18 H -0.000516 0.000198 0.000011 0.000002 19 O -0.000746 0.000115 -0.000270 0.000012 20 H 0.000115 -0.000017 0.000048 0.000008 21 O -0.000270 0.000048 0.457484 -0.157916 22 O 0.000012 0.000008 -0.157916 0.855387 Mulliken charges and spin densities: 1 2 1 H 0.215324 0.000000 2 C -1.546027 -0.000015 3 H 0.268539 -0.000050 4 H 0.283732 0.000015 5 C 2.115065 0.000852 6 C -0.485867 -0.000628 7 H 0.306374 0.000860 8 H 0.364590 0.000099 9 C -0.400876 0.008382 10 H 0.273103 -0.000485 11 H 0.256924 -0.001278 12 C -0.400288 -0.021906 13 H 0.236556 0.008452 14 H 0.282148 0.010919 15 C -1.388979 -0.000100 16 H 0.299194 -0.000076 17 H 0.269200 0.000050 18 H 0.262985 0.000058 19 O -0.792469 0.000055 20 H 0.100067 -0.000009 21 O -0.116837 0.287543 22 O -0.402459 0.707264 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.778433 -0.000051 5 C 2.115065 0.000852 6 C 0.185097 0.000331 9 C 0.129152 0.006619 12 C 0.118416 -0.002536 15 C -0.557600 -0.000069 19 O -0.692401 0.000045 21 O -0.116837 0.287543 22 O -0.402459 0.707264 Electronic spatial extent (au): = 1803.5261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6467 Y= 2.0116 Z= -1.2638 Tot= 4.3523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5473 YY= -55.7422 ZZ= -56.0810 XY= 5.6528 XZ= -1.5863 YZ= 0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7571 YY= 2.0479 ZZ= 1.7092 XY= 5.6528 XZ= -1.5863 YZ= 0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.1711 YYY= -2.2932 ZZZ= 4.0866 XYY= 6.7994 XXY= 13.4919 XXZ= 12.8493 XZZ= 2.8123 YZZ= -0.2899 YYZ= 1.7998 XYZ= 1.8272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1861.8019 YYYY= -329.2426 ZZZZ= -202.7130 XXXY= 52.5596 XXXZ= -42.8499 YYYX= -3.0432 YYYZ= -1.0357 ZZZX= -16.9263 ZZZY= -2.9843 XXYY= -353.5818 XXZZ= -303.0758 YYZZ= -94.1788 XXYZ= 0.6835 YYXZ= -3.6227 ZZXY= -1.5414 N-N= 4.831883613286D+02 E-N=-2.046556045251D+03 KE= 4.593164756969D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00099 -0.00035 -0.00033 2 C(13) -0.00001 -0.01217 -0.00434 -0.00406 3 H(1) 0.00000 0.00218 0.00078 0.00073 4 H(1) 0.00000 -0.00815 -0.00291 -0.00272 5 C(13) 0.00000 -0.00492 -0.00175 -0.00164 6 C(13) -0.00006 -0.06808 -0.02429 -0.02271 7 H(1) 0.00004 0.16765 0.05982 0.05592 8 H(1) 0.00019 0.85783 0.30610 0.28614 9 C(13) -0.00091 -1.01786 -0.36320 -0.33952 10 H(1) -0.00012 -0.53532 -0.19102 -0.17856 11 H(1) -0.00040 -1.77902 -0.63480 -0.59342 12 C(13) -0.01082 -12.16723 -4.34157 -4.05855 13 H(1) 0.00454 20.30812 7.24644 6.77406 14 H(1) 0.00564 25.20620 8.99420 8.40788 15 C(13) 0.00003 0.03090 0.01103 0.01031 16 H(1) 0.00000 0.00021 0.00007 0.00007 17 H(1) 0.00000 -0.01666 -0.00594 -0.00556 18 H(1) 0.00001 0.02559 0.00913 0.00854 19 O(17) -0.00002 0.00925 0.00330 0.00309 20 H(1) 0.00000 -0.00646 -0.00230 -0.00215 21 O(17) 0.03940 -23.88110 -8.52137 -7.96588 22 O(17) 0.03969 -24.06063 -8.58543 -8.02576 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001410 -0.000590 -0.000821 2 Atom 0.001384 -0.000698 -0.000685 3 Atom 0.001094 -0.000623 -0.000471 4 Atom 0.000879 -0.000434 -0.000446 5 Atom 0.002377 -0.001204 -0.001173 6 Atom 0.005630 -0.002591 -0.003039 7 Atom 0.003357 -0.002403 -0.000954 8 Atom 0.008632 -0.003951 -0.004680 9 Atom 0.004351 -0.000607 -0.003744 10 Atom 0.004546 -0.001576 -0.002970 11 Atom 0.001758 0.000507 -0.002265 12 Atom 0.000851 0.008655 -0.009507 13 Atom -0.001598 0.000798 0.000800 14 Atom -0.006112 0.015575 -0.009462 15 Atom 0.001152 -0.000459 -0.000692 16 Atom 0.000928 -0.000426 -0.000503 17 Atom 0.000988 -0.000272 -0.000716 18 Atom 0.000778 -0.000348 -0.000429 19 Atom 0.001876 -0.001079 -0.000797 20 Atom 0.001121 -0.000637 -0.000483 21 Atom -0.528617 -0.105222 0.633839 22 Atom -0.941815 -0.218532 1.160348 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000739 0.000174 0.000066 2 Atom 0.000271 0.000256 0.000030 3 Atom 0.000200 0.000537 0.000067 4 Atom 0.000152 0.000067 0.000009 5 Atom -0.000362 -0.000012 0.000034 6 Atom -0.002065 0.001856 -0.001059 7 Atom -0.000844 0.002662 -0.000424 8 Atom 0.002570 0.001295 0.000334 9 Atom -0.006215 0.000173 0.000054 10 Atom -0.004804 -0.003384 0.002077 11 Atom -0.003524 0.000453 -0.000219 12 Atom -0.013098 0.002849 -0.008401 13 Atom -0.008513 0.007782 -0.011196 14 Atom -0.007313 -0.000582 -0.001349 15 Atom -0.000672 0.000134 -0.000062 16 Atom -0.000549 0.000407 -0.000153 17 Atom -0.000876 -0.000024 0.000016 18 Atom -0.000311 0.000022 -0.000007 19 Atom -0.000144 -0.000814 0.000086 20 Atom -0.000068 -0.000507 0.000025 21 Atom 0.448285 0.702226 0.987686 22 Atom 0.866233 1.246902 1.827290 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.450 -0.160 -0.150 0.1623 -0.6657 0.7283 1 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 -0.2771 0.6777 0.6812 Bcc 0.0017 0.890 0.317 0.297 0.9470 0.3123 0.0744 Baa -0.0007 -0.098 -0.035 -0.033 -0.1452 0.9751 0.1676 2 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 -0.0956 -0.1824 0.9786 Bcc 0.0014 0.195 0.069 0.065 0.9848 0.1261 0.1197 Baa -0.0006 -0.346 -0.123 -0.115 0.0277 0.9038 -0.4270 3 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.3133 0.4135 0.8549 Bcc 0.0013 0.685 0.244 0.229 0.9492 0.1101 0.2947 Baa -0.0005 -0.241 -0.086 -0.080 -0.0751 0.8725 -0.4829 4 H(1) Bbb -0.0004 -0.239 -0.085 -0.080 -0.0984 0.4754 0.8743 Bcc 0.0009 0.480 0.171 0.160 0.9923 0.1132 0.0501 Baa -0.0013 -0.168 -0.060 -0.056 0.0903 0.9199 -0.3816 5 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.0419 0.3793 0.9243 Bcc 0.0024 0.324 0.116 0.108 0.9950 -0.0995 -0.0042 Baa -0.0039 -0.523 -0.187 -0.175 -0.0237 0.6055 0.7955 6 C(13) Bbb -0.0027 -0.357 -0.127 -0.119 0.3165 0.7593 -0.5685 Bcc 0.0066 0.880 0.314 0.294 0.9483 -0.2383 0.2096 Baa -0.0025 -1.349 -0.481 -0.450 0.0902 0.9894 0.1142 7 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 -0.4376 -0.0636 0.8969 Bcc 0.0048 2.535 0.905 0.846 0.8947 -0.1309 0.4272 Baa -0.0048 -2.574 -0.919 -0.859 -0.0515 -0.2213 0.9738 8 H(1) Bbb -0.0044 -2.369 -0.845 -0.790 -0.2084 0.9560 0.2063 Bcc 0.0093 4.943 1.764 1.649 0.9767 0.1924 0.0953 Baa -0.0048 -0.649 -0.232 -0.217 0.5573 0.8203 -0.1285 9 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.0646 0.1115 0.9917 Bcc 0.0086 1.149 0.410 0.383 0.8278 -0.5609 0.0091 Baa -0.0045 -2.383 -0.850 -0.795 -0.0505 -0.6368 0.7694 10 H(1) Bbb -0.0041 -2.177 -0.777 -0.726 0.5605 0.6195 0.5495 Bcc 0.0085 4.560 1.627 1.521 0.8266 -0.4590 -0.3256 Baa -0.0025 -1.343 -0.479 -0.448 0.5847 0.6460 -0.4907 11 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 0.2691 0.4162 0.8686 Bcc 0.0047 2.532 0.904 0.845 0.7653 -0.6399 0.0695 Baa -0.0134 -1.800 -0.642 -0.600 0.2746 0.4802 0.8331 12 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 0.7850 0.3884 -0.4826 Bcc 0.0208 2.790 0.995 0.931 -0.5553 0.7865 -0.2703 Baa -0.0105 -5.595 -1.997 -1.866 0.1703 0.7558 0.6323 13 H(1) Bbb -0.0081 -4.317 -1.541 -1.440 0.8514 0.2101 -0.4806 Bcc 0.0186 9.913 3.537 3.306 -0.4961 0.6202 -0.6077 Baa -0.0100 -5.358 -1.912 -1.787 0.4578 0.1766 0.8714 14 H(1) Bbb -0.0078 -4.170 -1.488 -1.391 0.8402 0.2345 -0.4889 Bcc 0.0179 9.527 3.400 3.178 -0.2907 0.9559 -0.0410 Baa -0.0007 -0.096 -0.034 -0.032 0.1967 0.6862 0.7003 15 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.2863 -0.6430 0.7104 Bcc 0.0014 0.189 0.067 0.063 0.9377 -0.3402 0.0700 Baa -0.0006 -0.334 -0.119 -0.111 0.1762 0.8572 0.4839 16 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 -0.3658 -0.3993 0.8407 Bcc 0.0012 0.657 0.235 0.219 0.9139 -0.3251 0.2432 Baa -0.0007 -0.385 -0.138 -0.129 0.3988 0.7918 -0.4626 17 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 0.2214 0.4064 0.8865 Bcc 0.0014 0.767 0.274 0.256 0.8899 -0.4560 -0.0132 Baa -0.0004 -0.230 -0.082 -0.077 0.1118 0.4950 0.8617 18 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 0.2236 0.8323 -0.5072 Bcc 0.0009 0.458 0.163 0.153 0.9682 -0.2494 0.0176 Baa -0.0011 0.080 0.029 0.027 -0.0804 0.8883 -0.4523 19 O(17) Bbb -0.0010 0.073 0.026 0.024 0.2633 0.4565 0.8499 Bcc 0.0021 -0.153 -0.055 -0.051 0.9614 -0.0507 -0.2706 Baa -0.0006 -0.343 -0.122 -0.114 -0.0776 0.9163 -0.3929 20 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.2698 0.3987 0.8765 Bcc 0.0013 0.678 0.242 0.226 0.9598 -0.0380 -0.2781 Baa -0.8609 62.295 22.229 20.779 0.8610 0.1314 -0.4913 21 O(17) Bbb -0.7778 56.280 20.082 18.773 -0.3606 0.8389 -0.4076 Bcc 1.6387 -118.575 -42.311 -39.552 0.3586 0.5281 0.7697 Baa -1.5257 110.398 39.393 36.825 0.9311 -0.2612 -0.2545 22 O(17) Bbb -1.4819 107.230 38.262 35.768 0.0653 0.8060 -0.5883 Bcc 3.0076 -217.628 -77.655 -72.593 0.3588 0.5311 0.7676 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M009\\0,2\H,-2.0146263 557,-2.2612661365,-0.2804117954\C,-2.4816417418,-1.3277534124,-0.59265 00846\H,-2.4837651285,-1.2851848129,-1.6824948136\H,-3.520932299,-1.33 28675817,-0.2568264601\C,-1.73283164,-0.1373441861,0.0015574642\C,-0.2 670404476,-0.1882545297,-0.4352748366\H,-0.2325456362,-0.1552286518,-1 .527646608\H,0.1333358412,-1.1573923357,-0.1329893553\C,0.6133393968,0 .9166601297,0.1380199657\H,0.5330162551,0.9285976531,1.2252126825\H,0. 282104629,1.8948801903,-0.2157279683\C,2.0646767243,0.7798027129,-0.26 03178796\H,2.1945192758,0.6653447523,-1.3371509903\H,2.6672120068,1.61 82311266,0.0880443415\C,-2.4105802665,1.1693745014,-0.4075965149\H,-2. 3561600358,1.317529563,-1.4869738705\H,-1.9466442696,2.0209795366,0.08 72909629\H,-3.4655863022,1.1518472791,-0.126545815\O,-1.7119643316,-0. 2450874917,1.4253051035\H,-2.6144273026,-0.2483619798,1.746584826\O,2. 5980913857,-0.4142377626,0.3625896142\O,3.8161242422,-0.6549405642,-0. 0230709684\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0454245\S2=0.75 4564\S2-1=0.\S2A=0.750014\RMSD=6.719e-09\RMSF=9.338e-06\Dipole=-1.4325 595,0.7665851,-0.5405021\Quadrupole=-2.797603,1.5868636,1.2107395,4.13 44243,-1.3792917,0.4826654\PG=C01 [X(C6H13O3)]\\@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 4 days 11 hours 35 minutes 36.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 23:36:24 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 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=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r009-avtz.chk" ---- M009 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0146263557,-2.2612661365,-0.2804117954 C,0,-2.4816417418,-1.3277534124,-0.5926500846 H,0,-2.4837651285,-1.2851848129,-1.6824948136 H,0,-3.520932299,-1.3328675817,-0.2568264601 C,0,-1.73283164,-0.1373441861,0.0015574642 C,0,-0.2670404476,-0.1882545297,-0.4352748366 H,0,-0.2325456362,-0.1552286518,-1.527646608 H,0,0.1333358412,-1.1573923357,-0.1329893553 C,0,0.6133393968,0.9166601297,0.1380199657 H,0,0.5330162551,0.9285976531,1.2252126825 H,0,0.282104629,1.8948801903,-0.2157279683 C,0,2.0646767243,0.7798027129,-0.2603178796 H,0,2.1945192758,0.6653447523,-1.3371509903 H,0,2.6672120068,1.6182311266,0.0880443415 C,0,-2.4105802665,1.1693745014,-0.4075965149 H,0,-2.3561600358,1.317529563,-1.4869738705 H,0,-1.9466442696,2.0209795366,0.0872909629 H,0,-3.4655863022,1.1518472791,-0.126545815 O,0,-1.7119643316,-0.2450874917,1.4253051035 H,0,-2.6144273026,-0.2483619798,1.746584826 O,0,2.5980913857,-0.4142377626,0.3625896142 O,0,3.8161242422,-0.6549405642,-0.0230709684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5278 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.428 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5112 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4485 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0909 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.958 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3001 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7017 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4059 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2609 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.7922 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0653 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5293 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4354 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.1862 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6571 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1418 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.551 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7565 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3238 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5708 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.9375 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9768 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.6061 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1217 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8991 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.63 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.9424 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9162 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5484 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.6862 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.5868 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.1539 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.3579 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.303 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1113 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.0468 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0396 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9916 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2392 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8004 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7617 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8945 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7162 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7185 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.7179 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.533 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.6183 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.8425 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.9066 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.1787 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.561 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.6899 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.2247 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.4947 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -55.8144 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.5619 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -63.096 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -178.4051 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.8474 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.4294 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.1202 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.6272 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.3913 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.4489 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.9613 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.7729 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.387 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.1254 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.7536 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.5937 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.8939 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -60.2835 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -178.0693 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 60.8905 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 54.1716 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -63.6634 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 176.8306 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 176.4259 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.5909 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.9151 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -66.7307 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 175.4343 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 55.9282 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.588 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 175.3631 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -66.6933 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.4423 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.7825 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 56.161 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.1677 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.6075 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 171.551 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 174.8385 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 53.1312 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -64.0086 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 1 0 -2.014626 -2.261266 -0.280412 2 6 0 -2.481642 -1.327753 -0.592650 3 1 0 -2.483765 -1.285185 -1.682495 4 1 0 -3.520932 -1.332868 -0.256826 5 6 0 -1.732832 -0.137344 0.001557 6 6 0 -0.267040 -0.188255 -0.435275 7 1 0 -0.232546 -0.155229 -1.527647 8 1 0 0.133336 -1.157392 -0.132989 9 6 0 0.613339 0.916660 0.138020 10 1 0 0.533016 0.928598 1.225213 11 1 0 0.282105 1.894880 -0.215728 12 6 0 2.064677 0.779803 -0.260318 13 1 0 2.194519 0.665345 -1.337151 14 1 0 2.667212 1.618231 0.088044 15 6 0 -2.410580 1.169375 -0.407597 16 1 0 -2.356160 1.317530 -1.486974 17 1 0 -1.946644 2.020980 0.087291 18 1 0 -3.465586 1.151847 -0.126546 19 8 0 -1.711964 -0.245087 1.425305 20 1 0 -2.614427 -0.248362 1.746585 21 8 0 2.598091 -0.414238 0.362590 22 8 0 3.816124 -0.654941 -0.023071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089515 0.000000 3 H 1.771627 1.090678 0.000000 4 H 1.769587 1.092213 1.763667 0.000000 5 C 2.161009 1.526720 2.171974 2.166412 0.000000 6 C 2.715772 2.495533 2.769961 3.453954 1.530346 7 H 3.027672 2.703233 2.523642 3.716894 2.142345 8 H 2.419507 2.660530 3.044095 3.660574 2.131005 9 C 4.144937 3.892323 4.213603 4.723185 2.575668 10 H 4.351163 4.181376 4.738836 4.872901 2.787047 11 H 4.748969 4.262128 4.462539 4.988300 2.870038 12 C 5.088145 5.022076 5.193754 5.971802 3.915457 13 H 5.234373 5.137432 5.080371 6.150312 4.226173 14 H 6.091459 5.971002 6.172293 6.864477 4.738133 15 C 3.455756 2.504984 2.766872 2.741684 1.527830 16 H 3.792126 2.795189 2.613165 3.145562 2.172768 17 H 4.298541 3.458693 3.788319 3.720899 2.170582 18 H 3.711914 2.708103 3.053535 2.488743 2.163530 19 O 2.658204 2.415929 3.366883 2.699110 1.427971 20 H 2.918948 2.579678 3.584782 2.451848 1.958228 21 O 5.010203 5.248874 5.546727 6.218521 4.354757 22 O 6.053442 6.359163 6.545189 7.372016 5.573098 6 7 8 9 10 6 C 0.000000 7 H 1.093415 0.000000 8 H 1.091286 1.755924 0.000000 9 C 1.524655 2.153813 2.146053 0.000000 10 H 2.155149 3.055978 2.521073 1.090221 0.000000 11 H 2.165459 2.487758 3.057016 1.091682 1.752988 12 C 2.530741 2.785253 2.738433 1.511219 2.138907 13 H 2.757043 2.569100 3.003473 2.177021 3.065225 14 H 3.485268 3.763537 3.764767 2.170966 2.514665 15 C 2.537457 2.784407 3.458433 3.083124 3.374730 16 H 2.781704 2.584649 3.762460 3.408699 3.981779 17 H 2.823979 3.206562 3.804851 2.788478 2.938857 18 H 3.481649 3.758202 4.276081 4.094257 4.226809 19 O 2.356436 3.304040 2.581805 2.900655 2.541163 20 H 3.205363 4.050016 3.450991 3.789886 3.400509 21 O 2.982723 3.413588 2.621621 2.400200 2.609954 22 O 4.130368 4.348010 3.718531 3.571234 3.852870 11 12 13 14 15 11 H 0.000000 12 C 2.103081 0.000000 13 H 2.535089 1.090655 0.000000 14 H 2.420237 1.089664 1.778374 0.000000 15 C 2.795304 4.494595 4.724940 5.121631 0.000000 16 H 2.984936 4.619268 4.599617 5.273080 1.090856 17 H 2.252786 4.213318 4.584323 4.631401 1.088752 18 H 3.821680 5.544377 5.808532 6.154249 1.091941 19 O 3.353917 4.260838 4.870387 4.943421 2.418325 20 H 4.102933 5.194112 5.785348 5.842143 2.586895 21 O 3.321185 1.448543 2.053652 2.052092 5.309219 22 O 4.362109 2.276476 2.469729 2.549442 6.499833 16 17 18 19 20 16 H 0.000000 17 H 1.772246 0.000000 18 H 1.763248 1.763038 0.000000 19 O 3.367214 2.642048 2.726694 0.000000 20 H 3.602030 2.889481 2.488710 0.957951 0.000000 21 O 5.564576 5.163400 6.281725 4.442359 5.395675 22 O 6.643097 6.354701 7.503232 5.729357 6.681989 21 22 21 O 0.000000 22 O 1.300106 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.018373 -2.240797 -0.361181 2 6 0 -2.484936 -1.294432 -0.632757 3 1 0 -2.496814 -1.209697 -1.720074 4 1 0 -3.521144 -1.309274 -0.287820 5 6 0 -1.726597 -0.130280 0.000129 6 6 0 -0.265022 -0.168851 -0.451835 7 1 0 -0.240339 -0.093669 -1.542383 8 1 0 0.134690 -1.150220 -0.190967 9 6 0 0.624392 0.910266 0.155636 10 1 0 0.553993 0.880358 1.243170 11 1 0 0.293382 1.902485 -0.156939 12 6 0 2.071562 0.784368 -0.261055 13 1 0 2.191213 0.711277 -1.342661 14 1 0 2.680168 1.606782 0.113912 15 6 0 -2.403458 1.193424 -0.351908 16 1 0 -2.358330 1.383083 -1.425202 17 1 0 -1.932067 2.023768 0.171256 18 1 0 -3.455922 1.168348 -0.062035 19 8 0 -1.693171 -0.293127 1.418390 20 1 0 -2.592683 -0.305998 1.747605 21 8 0 2.606433 -0.434564 0.310254 22 8 0 3.820061 -0.663986 -0.095637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3967336 0.6788946 0.6498137 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.2025530710 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1883613286 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r009-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045424514 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12025452D+03 **** Warning!!: The largest beta MO coefficient is 0.12276060D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.04D+01 1.31D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.75D+00 3.38D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.49D-01 1.94D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.46D-02 1.51D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.88D-04 1.05D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.80D-06 1.27D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.88D-08 1.53D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.78D-10 1.33D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.71D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.51D-14 1.21D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.61D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 69 vectors. Isotropic polarizability for W= 0.000000 90.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36948 -19.31644 -19.25484 -10.35236 -10.34787 Alpha occ. eigenvalues -- -10.29488 -10.28789 -10.28218 -10.27999 -1.30389 Alpha occ. eigenvalues -- -1.13355 -0.98729 -0.91172 -0.86061 -0.80001 Alpha occ. eigenvalues -- -0.78573 -0.71247 -0.67250 -0.61657 -0.61484 Alpha occ. eigenvalues -- -0.58894 -0.57452 -0.55369 -0.54280 -0.52018 Alpha occ. eigenvalues -- -0.51306 -0.49268 -0.48746 -0.47348 -0.45439 Alpha occ. eigenvalues -- -0.44304 -0.43378 -0.42857 -0.40420 -0.36572 Alpha occ. eigenvalues -- -0.36312 -0.35956 Alpha virt. eigenvalues -- 0.02471 0.03205 0.03561 0.04151 0.05089 Alpha virt. eigenvalues -- 0.05245 0.05630 0.05862 0.06343 0.07438 Alpha virt. eigenvalues -- 0.07762 0.08311 0.08595 0.10032 0.10741 Alpha virt. eigenvalues -- 0.11199 0.11488 0.11875 0.12287 0.12564 Alpha virt. eigenvalues -- 0.12761 0.13162 0.13760 0.13861 0.14163 Alpha virt. eigenvalues -- 0.14545 0.14774 0.15650 0.15816 0.16314 Alpha virt. eigenvalues -- 0.17231 0.17751 0.18274 0.18394 0.18891 Alpha virt. eigenvalues -- 0.20168 0.20352 0.20834 0.21220 0.21992 Alpha virt. eigenvalues -- 0.22426 0.22787 0.23184 0.23473 0.23858 Alpha virt. eigenvalues -- 0.24173 0.24620 0.25128 0.25284 0.25570 Alpha virt. eigenvalues -- 0.26005 0.26744 0.27253 0.28315 0.28627 Alpha virt. eigenvalues -- 0.29247 0.29527 0.29912 0.30521 0.30810 Alpha virt. eigenvalues -- 0.31468 0.31658 0.32375 0.32542 0.33746 Alpha virt. eigenvalues -- 0.34093 0.34607 0.34732 0.34997 0.35834 Alpha virt. eigenvalues -- 0.36681 0.36828 0.36943 0.37665 0.38009 Alpha virt. eigenvalues -- 0.38406 0.38688 0.39039 0.39392 0.39993 Alpha virt. eigenvalues -- 0.40097 0.40644 0.41369 0.41469 0.41669 Alpha virt. eigenvalues -- 0.42017 0.42442 0.43160 0.43567 0.43801 Alpha virt. eigenvalues -- 0.44347 0.44497 0.45232 0.45569 0.46107 Alpha virt. eigenvalues -- 0.46766 0.46951 0.47316 0.47817 0.48618 Alpha virt. eigenvalues -- 0.48913 0.49428 0.49810 0.49935 0.50853 Alpha virt. eigenvalues -- 0.51166 0.51859 0.52466 0.53249 0.53602 Alpha virt. eigenvalues -- 0.53747 0.54120 0.55312 0.55546 0.56521 Alpha virt. eigenvalues -- 0.56717 0.57047 0.58005 0.58553 0.59202 Alpha virt. eigenvalues -- 0.59290 0.59748 0.60352 0.61189 0.61617 Alpha virt. eigenvalues -- 0.62504 0.62935 0.63299 0.63848 0.65003 Alpha virt. eigenvalues -- 0.65309 0.65752 0.65891 0.67877 0.68150 Alpha virt. eigenvalues -- 0.68793 0.69662 0.70232 0.71095 0.71982 Alpha virt. eigenvalues -- 0.72271 0.72698 0.73731 0.73860 0.74838 Alpha virt. eigenvalues -- 0.75861 0.76241 0.76458 0.76835 0.77739 Alpha virt. eigenvalues -- 0.78388 0.78850 0.79197 0.80024 0.80564 Alpha virt. eigenvalues -- 0.81363 0.81610 0.81917 0.82858 0.83604 Alpha virt. eigenvalues -- 0.83992 0.84308 0.84527 0.85565 0.86591 Alpha virt. eigenvalues -- 0.87078 0.87429 0.88066 0.88608 0.89094 Alpha virt. eigenvalues -- 0.89740 0.90387 0.90623 0.90833 0.91517 Alpha virt. eigenvalues -- 0.92012 0.92953 0.93176 0.93480 0.95167 Alpha virt. eigenvalues -- 0.95806 0.96060 0.96851 0.97158 0.98019 Alpha virt. eigenvalues -- 0.98366 0.99461 1.00036 1.00120 1.00801 Alpha virt. eigenvalues -- 1.01597 1.01907 1.02691 1.03006 1.03808 Alpha virt. eigenvalues -- 1.04259 1.05273 1.05823 1.05978 1.06244 Alpha virt. eigenvalues -- 1.06937 1.08004 1.09003 1.09368 1.09591 Alpha virt. eigenvalues -- 1.10003 1.11343 1.12162 1.12507 1.13003 Alpha virt. eigenvalues -- 1.13507 1.13903 1.14213 1.14853 1.15375 Alpha virt. eigenvalues -- 1.15678 1.16904 1.17924 1.18317 1.19372 Alpha virt. eigenvalues -- 1.20123 1.20704 1.21190 1.21965 1.22520 Alpha virt. eigenvalues -- 1.23373 1.25094 1.25644 1.26430 1.26846 Alpha virt. eigenvalues -- 1.27643 1.28482 1.29271 1.29651 1.31063 Alpha virt. eigenvalues -- 1.32158 1.32839 1.33219 1.34002 1.34606 Alpha virt. eigenvalues -- 1.35261 1.35958 1.37176 1.38353 1.38562 Alpha virt. eigenvalues -- 1.39127 1.40102 1.40741 1.41181 1.42239 Alpha virt. eigenvalues -- 1.42364 1.43864 1.44532 1.45686 1.45743 Alpha virt. eigenvalues -- 1.47037 1.47609 1.47745 1.48422 1.49407 Alpha virt. eigenvalues -- 1.50217 1.50422 1.51442 1.51797 1.52738 Alpha virt. eigenvalues -- 1.53684 1.53883 1.54911 1.55732 1.56385 Alpha virt. eigenvalues -- 1.56464 1.57690 1.58692 1.58942 1.59490 Alpha virt. eigenvalues -- 1.60140 1.60567 1.60762 1.61680 1.62908 Alpha virt. eigenvalues -- 1.63185 1.63917 1.64219 1.65055 1.65336 Alpha virt. eigenvalues -- 1.66051 1.66354 1.66633 1.67499 1.68824 Alpha virt. eigenvalues -- 1.69750 1.70228 1.70852 1.71078 1.72604 Alpha virt. eigenvalues -- 1.73634 1.74356 1.75348 1.75847 1.76263 Alpha virt. eigenvalues -- 1.77178 1.77325 1.78220 1.78918 1.80315 Alpha virt. eigenvalues -- 1.81085 1.81347 1.82579 1.82929 1.83853 Alpha virt. eigenvalues -- 1.85001 1.85623 1.86743 1.87633 1.87935 Alpha virt. eigenvalues -- 1.89030 1.90005 1.90476 1.91094 1.91919 Alpha virt. eigenvalues -- 1.92600 1.93923 1.95003 1.96037 1.97211 Alpha virt. eigenvalues -- 1.97297 1.97700 1.98764 1.99717 2.01301 Alpha virt. eigenvalues -- 2.02622 2.03146 2.03797 2.04287 2.06333 Alpha virt. eigenvalues -- 2.06901 2.06971 2.09082 2.09822 2.10108 Alpha virt. eigenvalues -- 2.10995 2.11526 2.12414 2.13094 2.13244 Alpha virt. eigenvalues -- 2.14028 2.15359 2.16186 2.17156 2.18183 Alpha virt. eigenvalues -- 2.18823 2.19361 2.19985 2.22352 2.22543 Alpha virt. eigenvalues -- 2.23353 2.25066 2.25190 2.27813 2.28367 Alpha virt. eigenvalues -- 2.29780 2.30085 2.31977 2.32619 2.33708 Alpha virt. eigenvalues -- 2.35324 2.36232 2.37521 2.37905 2.38145 Alpha virt. eigenvalues -- 2.39644 2.41709 2.42779 2.43488 2.44731 Alpha virt. eigenvalues -- 2.48577 2.49132 2.49939 2.51733 2.52454 Alpha virt. eigenvalues -- 2.53343 2.56121 2.58089 2.58356 2.60126 Alpha virt. eigenvalues -- 2.61764 2.62613 2.65145 2.67930 2.69900 Alpha virt. eigenvalues -- 2.70426 2.72766 2.73926 2.75030 2.78468 Alpha virt. eigenvalues -- 2.79320 2.81472 2.83276 2.84285 2.85668 Alpha virt. eigenvalues -- 2.89257 2.91161 2.95039 2.97301 2.98035 Alpha virt. eigenvalues -- 2.99768 3.00741 3.04978 3.05657 3.06572 Alpha virt. eigenvalues -- 3.08818 3.10727 3.13196 3.18768 3.19858 Alpha virt. eigenvalues -- 3.21429 3.23004 3.24991 3.26267 3.27387 Alpha virt. eigenvalues -- 3.29814 3.31123 3.31719 3.34351 3.35130 Alpha virt. eigenvalues -- 3.36361 3.38054 3.39465 3.41657 3.42344 Alpha virt. eigenvalues -- 3.43262 3.44394 3.45530 3.46596 3.47420 Alpha virt. eigenvalues -- 3.49695 3.49876 3.51817 3.52563 3.53422 Alpha virt. eigenvalues -- 3.53989 3.55388 3.56117 3.56972 3.58186 Alpha virt. eigenvalues -- 3.59409 3.60502 3.61290 3.62945 3.64406 Alpha virt. eigenvalues -- 3.64740 3.65792 3.67239 3.67725 3.68957 Alpha virt. eigenvalues -- 3.69581 3.70665 3.71350 3.72716 3.73320 Alpha virt. eigenvalues -- 3.74749 3.75232 3.77076 3.79057 3.80274 Alpha virt. eigenvalues -- 3.80445 3.81397 3.82015 3.84051 3.84846 Alpha virt. eigenvalues -- 3.85640 3.85937 3.86375 3.88836 3.90884 Alpha virt. eigenvalues -- 3.91762 3.93141 3.93980 3.94856 3.97382 Alpha virt. eigenvalues -- 3.98485 3.99628 3.99933 4.00667 4.02819 Alpha virt. eigenvalues -- 4.03284 4.04831 4.05719 4.06509 4.07317 Alpha virt. eigenvalues -- 4.09238 4.09988 4.11297 4.11638 4.12766 Alpha virt. eigenvalues -- 4.13630 4.15115 4.16483 4.17876 4.19083 Alpha virt. eigenvalues -- 4.20342 4.22571 4.24251 4.26498 4.26931 Alpha virt. eigenvalues -- 4.27816 4.28475 4.30971 4.32338 4.33309 Alpha virt. eigenvalues -- 4.35426 4.35921 4.37540 4.38313 4.42496 Alpha virt. eigenvalues -- 4.43165 4.44283 4.45511 4.45809 4.46517 Alpha virt. eigenvalues -- 4.47332 4.50428 4.51347 4.51357 4.54530 Alpha virt. eigenvalues -- 4.55613 4.56188 4.57172 4.58736 4.61438 Alpha virt. eigenvalues -- 4.61935 4.62402 4.63203 4.64103 4.65879 Alpha virt. eigenvalues -- 4.67528 4.67859 4.69696 4.70056 4.72166 Alpha virt. eigenvalues -- 4.73836 4.75044 4.77063 4.79221 4.79641 Alpha virt. eigenvalues -- 4.81482 4.83074 4.85612 4.86673 4.88429 Alpha virt. eigenvalues -- 4.89487 4.90623 4.90959 4.92777 4.94500 Alpha virt. eigenvalues -- 4.96522 4.97241 5.00972 5.01995 5.03378 Alpha virt. eigenvalues -- 5.05148 5.07075 5.07905 5.08915 5.10276 Alpha virt. eigenvalues -- 5.10963 5.12969 5.13485 5.15149 5.17342 Alpha virt. eigenvalues -- 5.17919 5.18731 5.19749 5.21708 5.24608 Alpha virt. eigenvalues -- 5.25509 5.26252 5.27082 5.28059 5.30560 Alpha virt. eigenvalues -- 5.31157 5.32138 5.34808 5.35672 5.37546 Alpha virt. eigenvalues -- 5.39543 5.40319 5.42229 5.45703 5.46898 Alpha virt. eigenvalues -- 5.47806 5.48969 5.52202 5.52583 5.55396 Alpha virt. eigenvalues -- 5.56663 5.59726 5.60044 5.63315 5.66328 Alpha virt. eigenvalues -- 5.67931 5.68977 5.71166 5.75087 5.78558 Alpha virt. eigenvalues -- 5.79568 5.83389 5.84179 5.88542 5.90509 Alpha virt. eigenvalues -- 5.92059 5.92874 5.96494 5.97590 5.99289 Alpha virt. eigenvalues -- 6.00112 6.01938 6.03200 6.06508 6.08221 Alpha virt. eigenvalues -- 6.13410 6.15003 6.17571 6.20345 6.21659 Alpha virt. eigenvalues -- 6.23211 6.34644 6.40435 6.43434 6.45530 Alpha virt. eigenvalues -- 6.49605 6.51044 6.55504 6.59050 6.60155 Alpha virt. eigenvalues -- 6.62090 6.64174 6.65779 6.66216 6.67636 Alpha virt. eigenvalues -- 6.70507 6.73437 6.74918 6.76893 6.77799 Alpha virt. eigenvalues -- 6.78315 6.87349 6.94437 6.96826 7.05463 Alpha virt. eigenvalues -- 7.09305 7.16842 7.17384 7.18385 7.24957 Alpha virt. eigenvalues -- 7.26720 7.27109 7.34932 7.38863 7.43719 Alpha virt. eigenvalues -- 7.55065 7.65527 7.76926 7.95354 7.96762 Alpha virt. eigenvalues -- 8.28324 8.32872 13.16081 14.63411 16.75531 Alpha virt. eigenvalues -- 17.37446 17.68517 17.78107 17.98135 18.41924 Alpha virt. eigenvalues -- 19.39087 Beta occ. eigenvalues -- -19.36054 -19.29969 -19.25484 -10.35236 -10.34823 Beta occ. eigenvalues -- -10.29490 -10.28788 -10.28218 -10.27999 -1.27553 Beta occ. eigenvalues -- -1.13355 -0.96108 -0.90757 -0.85252 -0.79998 Beta occ. eigenvalues -- -0.77969 -0.70891 -0.67181 -0.60389 -0.58706 Beta occ. eigenvalues -- -0.58434 -0.56843 -0.54519 -0.53205 -0.51862 Beta occ. eigenvalues -- -0.50541 -0.48697 -0.47295 -0.46334 -0.45081 Beta occ. eigenvalues -- -0.44168 -0.43000 -0.42400 -0.40311 -0.36482 Beta occ. eigenvalues -- -0.34397 Beta virt. eigenvalues -- -0.02709 0.02476 0.03243 0.03595 0.04187 Beta virt. eigenvalues -- 0.05164 0.05266 0.05671 0.05899 0.06350 Beta virt. eigenvalues -- 0.07508 0.07779 0.08336 0.08663 0.10044 Beta virt. eigenvalues -- 0.10757 0.11219 0.11522 0.11919 0.12314 Beta virt. eigenvalues -- 0.12614 0.12854 0.13165 0.13776 0.13965 Beta virt. eigenvalues -- 0.14270 0.14676 0.14836 0.15717 0.15824 Beta virt. eigenvalues -- 0.16459 0.17270 0.17825 0.18343 0.18518 Beta virt. eigenvalues -- 0.18922 0.20295 0.20466 0.20996 0.21353 Beta virt. eigenvalues -- 0.22069 0.22524 0.23046 0.23250 0.23544 Beta virt. eigenvalues -- 0.23911 0.24512 0.24828 0.25360 0.25394 Beta virt. eigenvalues -- 0.25738 0.26291 0.27030 0.27290 0.28371 Beta virt. eigenvalues -- 0.28678 0.29328 0.29578 0.30003 0.30565 Beta virt. eigenvalues -- 0.30819 0.31517 0.31747 0.32408 0.32590 Beta virt. eigenvalues -- 0.33787 0.34114 0.34672 0.34761 0.35047 Beta virt. eigenvalues -- 0.35864 0.36774 0.36919 0.36989 0.37684 Beta virt. eigenvalues -- 0.38021 0.38416 0.38711 0.39070 0.39416 Beta virt. eigenvalues -- 0.40025 0.40114 0.40678 0.41422 0.41503 Beta virt. eigenvalues -- 0.41704 0.42031 0.42478 0.43233 0.43595 Beta virt. eigenvalues -- 0.43848 0.44393 0.44545 0.45243 0.45585 Beta virt. eigenvalues -- 0.46173 0.46791 0.46972 0.47346 0.47866 Beta virt. eigenvalues -- 0.48657 0.48935 0.49456 0.49869 0.49946 Beta virt. eigenvalues -- 0.50929 0.51226 0.51906 0.52485 0.53274 Beta virt. eigenvalues -- 0.53641 0.53786 0.54144 0.55348 0.55579 Beta virt. eigenvalues -- 0.56571 0.56732 0.57091 0.58125 0.58587 Beta virt. eigenvalues -- 0.59247 0.59311 0.59818 0.60378 0.61253 Beta virt. eigenvalues -- 0.61640 0.62552 0.63012 0.63316 0.63884 Beta virt. eigenvalues -- 0.65039 0.65357 0.65798 0.65969 0.67919 Beta virt. eigenvalues -- 0.68209 0.68864 0.69743 0.70256 0.71124 Beta virt. eigenvalues -- 0.72178 0.72393 0.72815 0.73758 0.74005 Beta virt. eigenvalues -- 0.74863 0.75884 0.76238 0.76640 0.76967 Beta virt. eigenvalues -- 0.78068 0.78456 0.78879 0.79294 0.80080 Beta virt. eigenvalues -- 0.80752 0.81397 0.81739 0.81956 0.82943 Beta virt. eigenvalues -- 0.83682 0.84034 0.84381 0.84569 0.85600 Beta virt. eigenvalues -- 0.86629 0.87108 0.87478 0.88145 0.88674 Beta virt. eigenvalues -- 0.89207 0.89811 0.90499 0.90699 0.90957 Beta virt. eigenvalues -- 0.91616 0.92041 0.93012 0.93262 0.93554 Beta virt. eigenvalues -- 0.95198 0.95894 0.96138 0.96949 0.97230 Beta virt. eigenvalues -- 0.98055 0.98399 0.99531 1.00129 1.00213 Beta virt. eigenvalues -- 1.00865 1.01644 1.02007 1.02746 1.03071 Beta virt. eigenvalues -- 1.03857 1.04339 1.05372 1.05830 1.06056 Beta virt. eigenvalues -- 1.06324 1.06968 1.08029 1.09080 1.09408 Beta virt. eigenvalues -- 1.09655 1.10250 1.11447 1.12269 1.12540 Beta virt. eigenvalues -- 1.13022 1.13629 1.14095 1.14241 1.14978 Beta virt. eigenvalues -- 1.15462 1.15715 1.16925 1.17957 1.18336 Beta virt. eigenvalues -- 1.19397 1.20225 1.20749 1.21211 1.22036 Beta virt. eigenvalues -- 1.22553 1.23414 1.25259 1.25668 1.26475 Beta virt. eigenvalues -- 1.26865 1.27705 1.28574 1.29302 1.29791 Beta virt. eigenvalues -- 1.31097 1.32226 1.32883 1.33343 1.34124 Beta virt. eigenvalues -- 1.34722 1.35290 1.36060 1.37170 1.38364 Beta virt. eigenvalues -- 1.38609 1.39184 1.40254 1.40818 1.41341 Beta virt. eigenvalues -- 1.42253 1.42386 1.44210 1.44705 1.45702 Beta virt. eigenvalues -- 1.45790 1.47102 1.47646 1.47785 1.48474 Beta virt. eigenvalues -- 1.49479 1.50244 1.50519 1.51540 1.51846 Beta virt. eigenvalues -- 1.52753 1.53703 1.53920 1.54986 1.55769 Beta virt. eigenvalues -- 1.56410 1.56544 1.57727 1.58704 1.59014 Beta virt. eigenvalues -- 1.59518 1.60161 1.60623 1.60787 1.61724 Beta virt. eigenvalues -- 1.62970 1.63223 1.64046 1.64282 1.65094 Beta virt. eigenvalues -- 1.65434 1.66113 1.66421 1.66684 1.67518 Beta virt. eigenvalues -- 1.68862 1.69804 1.70312 1.70883 1.71140 Beta virt. eigenvalues -- 1.72640 1.73701 1.74395 1.75402 1.75877 Beta virt. eigenvalues -- 1.76311 1.77207 1.77382 1.78256 1.78956 Beta virt. eigenvalues -- 1.80357 1.81186 1.81432 1.82650 1.82998 Beta virt. eigenvalues -- 1.83903 1.85082 1.85725 1.86776 1.87697 Beta virt. eigenvalues -- 1.87962 1.89089 1.90049 1.90548 1.91235 Beta virt. eigenvalues -- 1.92017 1.92794 1.94001 1.95065 1.96226 Beta virt. eigenvalues -- 1.97259 1.97397 1.97897 1.99068 1.99805 Beta virt. eigenvalues -- 2.01396 2.02791 2.03549 2.03929 2.04533 Beta virt. eigenvalues -- 2.06520 2.06994 2.07230 2.09528 2.09966 Beta virt. eigenvalues -- 2.10296 2.11278 2.11840 2.12818 2.13383 Beta virt. eigenvalues -- 2.13901 2.14586 2.15700 2.16633 2.17460 Beta virt. eigenvalues -- 2.18270 2.19100 2.19751 2.20631 2.22590 Beta virt. eigenvalues -- 2.22709 2.23611 2.25311 2.25578 2.28286 Beta virt. eigenvalues -- 2.28888 2.29868 2.30195 2.32192 2.32810 Beta virt. eigenvalues -- 2.33865 2.35555 2.36518 2.37894 2.38186 Beta virt. eigenvalues -- 2.38376 2.39744 2.41882 2.42983 2.43618 Beta virt. eigenvalues -- 2.44882 2.48716 2.49261 2.50086 2.51923 Beta virt. eigenvalues -- 2.52653 2.53534 2.56414 2.58169 2.58573 Beta virt. eigenvalues -- 2.60257 2.61978 2.62734 2.65398 2.68144 Beta virt. eigenvalues -- 2.70148 2.70669 2.73190 2.74274 2.75153 Beta virt. eigenvalues -- 2.78557 2.79740 2.81799 2.83879 2.84519 Beta virt. eigenvalues -- 2.85792 2.89368 2.91286 2.95125 2.97380 Beta virt. eigenvalues -- 2.98347 3.00004 3.00872 3.05351 3.05785 Beta virt. eigenvalues -- 3.06651 3.08941 3.10918 3.13261 3.18970 Beta virt. eigenvalues -- 3.19990 3.22914 3.23260 3.25082 3.26502 Beta virt. eigenvalues -- 3.27601 3.30205 3.31202 3.31758 3.34380 Beta virt. eigenvalues -- 3.35251 3.36491 3.38164 3.39537 3.41719 Beta virt. eigenvalues -- 3.42413 3.43291 3.44544 3.45792 3.46693 Beta virt. eigenvalues -- 3.47488 3.49717 3.49923 3.51919 3.52655 Beta virt. eigenvalues -- 3.53467 3.54055 3.55435 3.56145 3.57004 Beta virt. eigenvalues -- 3.58242 3.59495 3.60556 3.61308 3.62964 Beta virt. eigenvalues -- 3.64511 3.64756 3.65797 3.67293 3.67752 Beta virt. eigenvalues -- 3.68980 3.69597 3.70703 3.71403 3.72747 Beta virt. eigenvalues -- 3.73342 3.74819 3.75361 3.77117 3.79135 Beta virt. eigenvalues -- 3.80298 3.80493 3.81419 3.82076 3.84091 Beta virt. eigenvalues -- 3.84889 3.85682 3.86016 3.86398 3.88887 Beta virt. eigenvalues -- 3.90906 3.91802 3.93193 3.94013 3.94884 Beta virt. eigenvalues -- 3.97412 3.98521 3.99662 4.00022 4.00739 Beta virt. eigenvalues -- 4.02944 4.03429 4.04924 4.05854 4.06584 Beta virt. eigenvalues -- 4.07363 4.09265 4.10119 4.11364 4.11686 Beta virt. eigenvalues -- 4.13004 4.13936 4.15311 4.16651 4.18026 Beta virt. eigenvalues -- 4.19202 4.20766 4.23134 4.24360 4.26609 Beta virt. eigenvalues -- 4.27096 4.27873 4.28759 4.31323 4.32456 Beta virt. eigenvalues -- 4.33806 4.35579 4.36242 4.37582 4.39141 Beta virt. eigenvalues -- 4.42823 4.43582 4.44419 4.45566 4.45915 Beta virt. eigenvalues -- 4.46632 4.47764 4.50747 4.51416 4.51854 Beta virt. eigenvalues -- 4.55167 4.55858 4.56668 4.57345 4.59068 Beta virt. eigenvalues -- 4.61457 4.62096 4.62572 4.63555 4.64153 Beta virt. eigenvalues -- 4.66037 4.67861 4.68174 4.69743 4.70264 Beta virt. eigenvalues -- 4.72273 4.73855 4.75076 4.77164 4.79292 Beta virt. eigenvalues -- 4.79734 4.81655 4.83158 4.85675 4.86682 Beta virt. eigenvalues -- 4.88485 4.89632 4.90758 4.91030 4.92837 Beta virt. eigenvalues -- 4.94604 4.96638 4.97369 5.01044 5.02061 Beta virt. eigenvalues -- 5.03454 5.05251 5.07125 5.07949 5.09006 Beta virt. eigenvalues -- 5.10320 5.11024 5.13016 5.13499 5.15165 Beta virt. eigenvalues -- 5.17356 5.17964 5.18794 5.19900 5.21730 Beta virt. eigenvalues -- 5.24685 5.25561 5.26304 5.27098 5.28147 Beta virt. eigenvalues -- 5.30595 5.31238 5.32175 5.34849 5.35702 Beta virt. eigenvalues -- 5.37616 5.39579 5.40355 5.42285 5.45721 Beta virt. eigenvalues -- 5.46949 5.47880 5.49003 5.52225 5.52616 Beta virt. eigenvalues -- 5.55411 5.56701 5.59743 5.60076 5.63332 Beta virt. eigenvalues -- 5.66352 5.67975 5.69063 5.72122 5.75234 Beta virt. eigenvalues -- 5.78787 5.79857 5.83487 5.84290 5.88641 Beta virt. eigenvalues -- 5.90572 5.92154 5.93295 5.97114 5.98120 Beta virt. eigenvalues -- 5.99593 6.00644 6.01994 6.04605 6.06635 Beta virt. eigenvalues -- 6.08255 6.13518 6.16235 6.21528 6.22652 Beta virt. eigenvalues -- 6.23919 6.24519 6.35650 6.42262 6.44500 Beta virt. eigenvalues -- 6.47204 6.49963 6.51976 6.55584 6.59415 Beta virt. eigenvalues -- 6.61491 6.62777 6.65037 6.66203 6.67226 Beta virt. eigenvalues -- 6.68963 6.70642 6.74788 6.77347 6.78242 Beta virt. eigenvalues -- 6.79677 6.82322 6.89081 6.98707 6.99802 Beta virt. eigenvalues -- 7.05540 7.09386 7.17843 7.19249 7.20903 Beta virt. eigenvalues -- 7.25954 7.27253 7.29555 7.36049 7.39142 Beta virt. eigenvalues -- 7.46839 7.55066 7.65535 7.77952 7.96553 Beta virt. eigenvalues -- 7.96780 8.29355 8.32878 13.19030 14.64847 Beta virt. eigenvalues -- 16.75542 17.37439 17.68521 17.78105 17.98134 Beta virt. eigenvalues -- 18.41916 19.39087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414428 0.488299 0.010935 -0.014329 -0.044186 -0.031522 2 C 0.488299 6.778531 0.425643 0.415466 -0.352208 0.010808 3 H 0.010935 0.425643 0.368790 0.000719 -0.008055 -0.030225 4 H -0.014329 0.415466 0.000719 0.382998 -0.038641 0.012880 5 C -0.044186 -0.352208 -0.008055 -0.038641 6.552637 -0.932147 6 C -0.031522 0.010808 -0.030225 0.012880 -0.932147 6.707919 7 H -0.009236 0.015088 -0.002515 -0.001730 -0.282652 0.456755 8 H -0.045876 -0.124454 -0.017327 -0.000696 -0.082940 0.390671 9 C 0.002006 -0.022392 0.006153 -0.000048 0.100575 -0.007594 10 H 0.004455 0.015390 0.001045 -0.000269 -0.084047 -0.056051 11 H 0.000427 -0.001958 0.000994 -0.000150 0.007824 -0.025084 12 C 0.000895 -0.022050 0.002788 -0.001160 -0.012710 -0.032623 13 H -0.000034 0.001369 0.000336 0.000044 -0.018759 -0.017038 14 H -0.000202 -0.000473 0.000104 -0.000012 0.017128 0.034380 15 C -0.009612 -0.054005 -0.016634 -0.022219 -0.203827 -0.042197 16 H -0.003447 -0.038479 -0.007575 0.000712 0.004803 0.018106 17 H -0.001023 -0.008531 0.000431 -0.003425 0.019265 -0.104529 18 H -0.000701 -0.013670 -0.001547 -0.007375 -0.124771 0.038190 19 O 0.016163 0.054596 0.000802 -0.005348 -0.711241 0.166116 20 H 0.007597 -0.017984 -0.003532 -0.001105 0.081005 -0.048266 21 O -0.000655 -0.003192 0.000146 -0.000020 0.002383 -0.018984 22 O 0.000293 0.000234 -0.000012 -0.000023 -0.004504 -0.003699 7 8 9 10 11 12 1 H -0.009236 -0.045876 0.002006 0.004455 0.000427 0.000895 2 C 0.015088 -0.124454 -0.022392 0.015390 -0.001958 -0.022050 3 H -0.002515 -0.017327 0.006153 0.001045 0.000994 0.002788 4 H -0.001730 -0.000696 -0.000048 -0.000269 -0.000150 -0.001160 5 C -0.282652 -0.082940 0.100575 -0.084047 0.007824 -0.012710 6 C 0.456755 0.390671 -0.007594 -0.056051 -0.025084 -0.032623 7 H 0.549232 0.062884 0.001050 -0.013689 -0.010435 -0.030681 8 H 0.062884 0.596697 -0.106406 -0.050226 -0.001417 -0.013560 9 C 0.001050 -0.106406 5.952109 0.405675 0.420749 -0.253996 10 H -0.013689 -0.050226 0.405675 0.683314 -0.017270 -0.062173 11 H -0.010435 -0.001417 0.420749 -0.017270 0.444038 -0.072338 12 C -0.030681 -0.013560 -0.253996 -0.062173 -0.072338 6.295536 13 H -0.043556 -0.009527 0.031673 0.065427 0.007318 0.313903 14 H 0.019637 0.007133 -0.109829 -0.102575 -0.018777 0.366157 15 C -0.020864 0.048301 -0.014689 -0.018966 0.003809 -0.015991 16 H -0.000921 0.007534 -0.008569 -0.001004 -0.000425 0.003602 17 H -0.014062 0.005502 0.017970 -0.018176 -0.006412 -0.007133 18 H 0.007089 0.001135 0.001138 0.002130 0.001482 0.000093 19 O 0.038596 0.000856 0.013271 -0.004184 0.006112 -0.001460 20 H -0.000863 -0.000905 0.005048 -0.003665 -0.001348 0.002462 21 O -0.025909 -0.038745 -0.015245 -0.013484 0.008706 0.057022 22 O 0.000406 0.006776 -0.017772 -0.004761 -0.002770 -0.116295 13 14 15 16 17 18 1 H -0.000034 -0.000202 -0.009612 -0.003447 -0.001023 -0.000701 2 C 0.001369 -0.000473 -0.054005 -0.038479 -0.008531 -0.013670 3 H 0.000336 0.000104 -0.016634 -0.007575 0.000431 -0.001547 4 H 0.000044 -0.000012 -0.022219 0.000712 -0.003425 -0.007375 5 C -0.018759 0.017128 -0.203827 0.004803 0.019265 -0.124771 6 C -0.017038 0.034380 -0.042197 0.018106 -0.104529 0.038190 7 H -0.043556 0.019637 -0.020864 -0.000921 -0.014062 0.007089 8 H -0.009527 0.007133 0.048301 0.007534 0.005502 0.001135 9 C 0.031673 -0.109829 -0.014689 -0.008569 0.017970 0.001138 10 H 0.065427 -0.102575 -0.018966 -0.001004 -0.018176 0.002130 11 H 0.007318 -0.018777 0.003809 -0.000425 -0.006412 0.001482 12 C 0.313903 0.366157 -0.015991 0.003602 -0.007133 0.000093 13 H 0.609868 -0.223329 -0.000949 -0.000097 -0.000519 -0.000093 14 H -0.223329 0.678964 -0.000066 0.000186 0.000133 -0.000055 15 C -0.000949 -0.000066 6.452310 0.372282 0.405106 0.457835 16 H -0.000097 0.000186 0.372282 0.373724 -0.024840 0.007383 17 H -0.000519 0.000133 0.405106 -0.024840 0.454805 -0.023301 18 H -0.000093 -0.000055 0.457835 0.007383 -0.023301 0.391823 19 O 0.000108 -0.000609 0.061804 -0.001405 0.026924 0.004074 20 H -0.000430 0.000595 0.006921 -0.000807 0.012010 -0.003805 21 O 0.010379 0.010160 0.000791 -0.000030 0.000452 0.000018 22 O 0.037351 0.039203 -0.000161 0.000071 0.000155 -0.000057 19 20 21 22 1 H 0.016163 0.007597 -0.000655 0.000293 2 C 0.054596 -0.017984 -0.003192 0.000234 3 H 0.000802 -0.003532 0.000146 -0.000012 4 H -0.005348 -0.001105 -0.000020 -0.000023 5 C -0.711241 0.081005 0.002383 -0.004504 6 C 0.166116 -0.048266 -0.018984 -0.003699 7 H 0.038596 -0.000863 -0.025909 0.000406 8 H 0.000856 -0.000905 -0.038745 0.006776 9 C 0.013271 0.005048 -0.015245 -0.017772 10 H -0.004184 -0.003665 -0.013484 -0.004761 11 H 0.006112 -0.001348 0.008706 -0.002770 12 C -0.001460 0.002462 0.057022 -0.116295 13 H 0.000108 -0.000430 0.010379 0.037351 14 H -0.000609 0.000595 0.010160 0.039203 15 C 0.061804 0.006921 0.000791 -0.000161 16 H -0.001405 -0.000807 -0.000030 0.000071 17 H 0.026924 0.012010 0.000452 0.000155 18 H 0.004074 -0.003805 0.000018 -0.000057 19 O 8.967293 0.159595 -0.000040 0.000446 20 H 0.159595 0.707453 -0.000089 0.000045 21 O -0.000040 -0.000089 8.438969 -0.295796 22 O 0.000446 0.000045 -0.295796 8.763330 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000012 0.000269 -0.000089 -0.000316 0.000123 -0.000498 2 C 0.000269 0.000077 -0.000694 0.000976 -0.000249 0.000833 3 H -0.000089 -0.000694 0.000916 -0.001756 0.003788 0.000358 4 H -0.000316 0.000976 -0.001756 0.003295 -0.003008 -0.000297 5 C 0.000123 -0.000249 0.003788 -0.003008 -0.000139 -0.008369 6 C -0.000498 0.000833 0.000358 -0.000297 -0.008369 0.016294 7 H 0.000424 -0.000913 0.000500 -0.000087 0.002223 -0.002384 8 H 0.000613 -0.000530 -0.000639 0.000417 -0.006204 -0.008273 9 C -0.000069 0.000984 -0.001807 0.001302 0.010315 -0.003515 10 H -0.000073 -0.000352 -0.000166 0.000090 -0.000535 0.011758 11 H 0.000105 -0.000415 -0.000244 0.000017 -0.002784 -0.002121 12 C 0.000061 0.000054 -0.000173 0.000091 0.001272 -0.009867 13 H -0.000033 -0.000275 0.000052 -0.000066 0.001462 0.002921 14 H 0.000051 0.000257 -0.000021 0.000039 -0.001402 -0.005251 15 C -0.000206 -0.000204 -0.000038 -0.000498 -0.000256 -0.000635 16 H -0.000090 -0.000180 -0.000039 -0.000144 0.001509 0.000569 17 H 0.000049 0.000347 0.000084 0.000051 -0.002646 -0.001758 18 H -0.000101 -0.000468 0.000213 -0.000504 0.001465 0.001260 19 O -0.000063 0.000287 -0.000517 0.000557 0.001802 0.000751 20 H 0.000047 -0.000091 0.000137 -0.000130 -0.000292 -0.000249 21 O -0.000243 0.000447 0.000118 -0.000003 0.002559 0.011109 22 O 0.000030 -0.000176 -0.000033 -0.000011 0.000218 -0.003263 7 8 9 10 11 12 1 H 0.000424 0.000613 -0.000069 -0.000073 0.000105 0.000061 2 C -0.000913 -0.000530 0.000984 -0.000352 -0.000415 0.000054 3 H 0.000500 -0.000639 -0.001807 -0.000166 -0.000244 -0.000173 4 H -0.000087 0.000417 0.001302 0.000090 0.000017 0.000091 5 C 0.002223 -0.006204 0.010315 -0.000535 -0.002784 0.001272 6 C -0.002384 -0.008273 -0.003515 0.011758 -0.002121 -0.009867 7 H -0.005520 -0.000934 0.003583 -0.000139 0.002870 0.000816 8 H -0.000934 0.019608 -0.006853 0.003304 0.004646 0.000086 9 C 0.003583 -0.006853 0.051493 -0.013904 -0.007748 -0.021324 10 H -0.000139 0.003304 -0.013904 0.002788 0.004211 -0.008731 11 H 0.002870 0.004646 -0.007748 0.004211 0.024691 -0.017853 12 C 0.000816 0.000086 -0.021324 -0.008731 -0.017853 0.011033 13 H 0.000369 0.002657 -0.001241 -0.000380 0.004807 -0.009312 14 H -0.001736 -0.002119 -0.012837 0.003011 -0.010484 0.034427 15 C 0.001115 0.000478 -0.000423 0.000316 0.000395 -0.001233 16 H 0.000515 0.000144 -0.001514 -0.000072 -0.000442 -0.000140 17 H 0.000079 -0.000324 0.003018 0.000336 -0.000208 0.000247 18 H -0.000037 0.000014 -0.001941 -0.000181 -0.000405 -0.000064 19 O 0.000159 0.001249 -0.001989 -0.000761 -0.000190 -0.000128 20 H -0.000105 -0.000307 0.000400 0.000071 0.000036 0.000097 21 O -0.001067 -0.009519 0.015491 -0.000857 0.000286 0.001381 22 O 0.001128 0.002586 -0.003039 -0.000217 -0.000448 -0.002648 13 14 15 16 17 18 1 H -0.000033 0.000051 -0.000206 -0.000090 0.000049 -0.000101 2 C -0.000275 0.000257 -0.000204 -0.000180 0.000347 -0.000468 3 H 0.000052 -0.000021 -0.000038 -0.000039 0.000084 0.000213 4 H -0.000066 0.000039 -0.000498 -0.000144 0.000051 -0.000504 5 C 0.001462 -0.001402 -0.000256 0.001509 -0.002646 0.001465 6 C 0.002921 -0.005251 -0.000635 0.000569 -0.001758 0.001260 7 H 0.000369 -0.001736 0.001115 0.000515 0.000079 -0.000037 8 H 0.002657 -0.002119 0.000478 0.000144 -0.000324 0.000014 9 C -0.001241 -0.012837 -0.000423 -0.001514 0.003018 -0.001941 10 H -0.000380 0.003011 0.000316 -0.000072 0.000336 -0.000181 11 H 0.004807 -0.010484 0.000395 -0.000442 -0.000208 -0.000405 12 C -0.009312 0.034427 -0.001233 -0.000140 0.000247 -0.000064 13 H 0.017840 -0.005102 0.000413 0.000079 0.000077 0.000063 14 H -0.005102 0.022685 -0.000351 -0.000083 -0.000074 -0.000035 15 C 0.000413 -0.000351 0.001456 -0.000251 -0.000152 0.000041 16 H 0.000079 -0.000083 -0.000251 -0.000403 0.000221 0.000452 17 H 0.000077 -0.000074 -0.000152 0.000221 0.000342 -0.000299 18 H 0.000063 -0.000035 0.000041 0.000452 -0.000299 0.000891 19 O -0.000227 0.000205 -0.000035 -0.000272 0.000632 -0.000516 20 H 0.000057 -0.000076 0.000019 0.000086 -0.000063 0.000198 21 O -0.010920 -0.020509 -0.000126 -0.000050 0.000088 0.000011 22 O 0.005211 0.010325 0.000075 0.000030 0.000001 0.000002 19 20 21 22 1 H -0.000063 0.000047 -0.000243 0.000030 2 C 0.000287 -0.000091 0.000447 -0.000176 3 H -0.000517 0.000137 0.000118 -0.000033 4 H 0.000557 -0.000130 -0.000003 -0.000011 5 C 0.001802 -0.000292 0.002559 0.000218 6 C 0.000751 -0.000249 0.011109 -0.003263 7 H 0.000159 -0.000105 -0.001067 0.001128 8 H 0.001249 -0.000307 -0.009519 0.002586 9 C -0.001989 0.000400 0.015491 -0.003039 10 H -0.000761 0.000071 -0.000857 -0.000217 11 H -0.000190 0.000036 0.000286 -0.000448 12 C -0.000128 0.000097 0.001381 -0.002648 13 H -0.000227 0.000057 -0.010920 0.005211 14 H 0.000205 -0.000076 -0.020509 0.010325 15 C -0.000035 0.000019 -0.000126 0.000075 16 H -0.000272 0.000086 -0.000050 0.000030 17 H 0.000632 -0.000063 0.000088 0.000001 18 H -0.000516 0.000198 0.000011 0.000002 19 O -0.000746 0.000115 -0.000270 0.000012 20 H 0.000115 -0.000017 0.000048 0.000008 21 O -0.000270 0.000048 0.457484 -0.157916 22 O 0.000012 0.000008 -0.157916 0.855387 Mulliken charges and spin densities: 1 2 1 H 0.215324 0.000000 2 C -1.546027 -0.000015 3 H 0.268539 -0.000050 4 H 0.283731 0.000015 5 C 2.115066 0.000852 6 C -0.485868 -0.000628 7 H 0.306374 0.000860 8 H 0.364590 0.000099 9 C -0.400876 0.008381 10 H 0.273103 -0.000485 11 H 0.256925 -0.001278 12 C -0.400288 -0.021906 13 H 0.236556 0.008452 14 H 0.282148 0.010919 15 C -1.388979 -0.000100 16 H 0.299194 -0.000076 17 H 0.269200 0.000050 18 H 0.262985 0.000058 19 O -0.792469 0.000055 20 H 0.100067 -0.000009 21 O -0.116837 0.287543 22 O -0.402459 0.707264 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.778433 -0.000050 5 C 2.115066 0.000852 6 C 0.185097 0.000331 9 C 0.129152 0.006619 12 C 0.118416 -0.002535 15 C -0.557600 -0.000069 19 O -0.692401 0.000045 21 O -0.116837 0.287543 22 O -0.402459 0.707264 APT charges: 1 1 H -0.002615 2 C -0.018741 3 H -0.002464 4 H -0.028537 5 C 0.519320 6 C 0.033504 7 H -0.025132 8 H -0.007276 9 C 0.037957 10 H 0.013868 11 H -0.016233 12 C 0.430874 13 H -0.021665 14 H -0.035806 15 C -0.027559 16 H -0.003227 17 H -0.003072 18 H -0.022700 19 O -0.629143 20 H 0.232548 21 O -0.325757 22 O -0.098144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052357 5 C 0.519320 6 C 0.001096 9 C 0.035593 12 C 0.373403 15 C -0.056559 19 O -0.396595 21 O -0.325757 22 O -0.098144 Electronic spatial extent (au): = 1803.5261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6467 Y= 2.0116 Z= -1.2638 Tot= 4.3523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5473 YY= -55.7422 ZZ= -56.0810 XY= 5.6528 XZ= -1.5863 YZ= 0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7571 YY= 2.0479 ZZ= 1.7092 XY= 5.6528 XZ= -1.5863 YZ= 0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.1711 YYY= -2.2932 ZZZ= 4.0866 XYY= 6.7994 XXY= 13.4919 XXZ= 12.8493 XZZ= 2.8123 YZZ= -0.2899 YYZ= 1.7998 XYZ= 1.8272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1861.8019 YYYY= -329.2426 ZZZZ= -202.7130 XXXY= 52.5597 XXXZ= -42.8499 YYYX= -3.0432 YYYZ= -1.0357 ZZZX= -16.9263 ZZZY= -2.9843 XXYY= -353.5818 XXZZ= -303.0759 YYZZ= -94.1788 XXYZ= 0.6836 YYXZ= -3.6227 ZZXY= -1.5414 N-N= 4.831883613286D+02 E-N=-2.046556044119D+03 KE= 4.593164752972D+02 Exact polarizability: 107.628 -2.625 84.917 -1.189 0.459 78.484 Approx polarizability: 99.848 -3.495 90.092 -2.798 -0.350 90.321 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00099 -0.00035 -0.00033 2 C(13) -0.00001 -0.01217 -0.00434 -0.00406 3 H(1) 0.00000 0.00218 0.00078 0.00073 4 H(1) 0.00000 -0.00815 -0.00291 -0.00272 5 C(13) 0.00000 -0.00492 -0.00175 -0.00164 6 C(13) -0.00006 -0.06808 -0.02429 -0.02271 7 H(1) 0.00004 0.16765 0.05982 0.05592 8 H(1) 0.00019 0.85784 0.30610 0.28615 9 C(13) -0.00091 -1.01786 -0.36320 -0.33952 10 H(1) -0.00012 -0.53532 -0.19102 -0.17856 11 H(1) -0.00040 -1.77902 -0.63480 -0.59342 12 C(13) -0.01082 -12.16726 -4.34158 -4.05856 13 H(1) 0.00454 20.30809 7.24643 6.77405 14 H(1) 0.00564 25.20629 8.99423 8.40791 15 C(13) 0.00003 0.03090 0.01103 0.01031 16 H(1) 0.00000 0.00021 0.00007 0.00007 17 H(1) 0.00000 -0.01666 -0.00594 -0.00556 18 H(1) 0.00001 0.02559 0.00913 0.00854 19 O(17) -0.00002 0.00925 0.00330 0.00309 20 H(1) 0.00000 -0.00646 -0.00230 -0.00215 21 O(17) 0.03940 -23.88112 -8.52138 -7.96589 22 O(17) 0.03969 -24.06063 -8.58543 -8.02576 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001410 -0.000590 -0.000821 2 Atom 0.001384 -0.000698 -0.000685 3 Atom 0.001094 -0.000623 -0.000471 4 Atom 0.000879 -0.000434 -0.000446 5 Atom 0.002377 -0.001204 -0.001173 6 Atom 0.005630 -0.002591 -0.003039 7 Atom 0.003357 -0.002403 -0.000954 8 Atom 0.008632 -0.003951 -0.004680 9 Atom 0.004351 -0.000607 -0.003744 10 Atom 0.004546 -0.001576 -0.002970 11 Atom 0.001758 0.000507 -0.002265 12 Atom 0.000851 0.008655 -0.009507 13 Atom -0.001598 0.000798 0.000800 14 Atom -0.006112 0.015575 -0.009462 15 Atom 0.001152 -0.000459 -0.000692 16 Atom 0.000928 -0.000426 -0.000503 17 Atom 0.000988 -0.000272 -0.000716 18 Atom 0.000778 -0.000348 -0.000429 19 Atom 0.001876 -0.001079 -0.000797 20 Atom 0.001121 -0.000637 -0.000483 21 Atom -0.528615 -0.105216 0.633831 22 Atom -0.941815 -0.218508 1.160323 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000739 0.000174 0.000066 2 Atom 0.000271 0.000256 0.000030 3 Atom 0.000200 0.000537 0.000067 4 Atom 0.000152 0.000067 0.000009 5 Atom -0.000362 -0.000012 0.000034 6 Atom -0.002065 0.001856 -0.001059 7 Atom -0.000844 0.002662 -0.000424 8 Atom 0.002570 0.001295 0.000334 9 Atom -0.006215 0.000173 0.000054 10 Atom -0.004804 -0.003384 0.002077 11 Atom -0.003524 0.000453 -0.000219 12 Atom -0.013098 0.002849 -0.008401 13 Atom -0.008513 0.007782 -0.011196 14 Atom -0.007313 -0.000582 -0.001349 15 Atom -0.000672 0.000134 -0.000062 16 Atom -0.000549 0.000407 -0.000153 17 Atom -0.000876 -0.000024 0.000016 18 Atom -0.000311 0.000022 -0.000007 19 Atom -0.000144 -0.000814 0.000086 20 Atom -0.000068 -0.000507 0.000025 21 Atom 0.448289 0.702227 0.987688 22 Atom 0.866241 1.246897 1.827299 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.450 -0.160 -0.150 0.1623 -0.6657 0.7283 1 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 -0.2771 0.6777 0.6812 Bcc 0.0017 0.890 0.317 0.297 0.9470 0.3123 0.0744 Baa -0.0007 -0.098 -0.035 -0.033 -0.1452 0.9751 0.1676 2 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 -0.0956 -0.1824 0.9786 Bcc 0.0014 0.195 0.069 0.065 0.9848 0.1261 0.1197 Baa -0.0006 -0.346 -0.123 -0.115 0.0277 0.9038 -0.4270 3 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.3133 0.4135 0.8549 Bcc 0.0013 0.685 0.244 0.229 0.9492 0.1101 0.2947 Baa -0.0005 -0.241 -0.086 -0.080 -0.0751 0.8725 -0.4829 4 H(1) Bbb -0.0004 -0.239 -0.085 -0.080 -0.0984 0.4754 0.8743 Bcc 0.0009 0.480 0.171 0.160 0.9923 0.1132 0.0501 Baa -0.0013 -0.168 -0.060 -0.056 0.0903 0.9199 -0.3816 5 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.0419 0.3793 0.9243 Bcc 0.0024 0.324 0.116 0.108 0.9950 -0.0995 -0.0042 Baa -0.0039 -0.523 -0.187 -0.175 -0.0237 0.6055 0.7955 6 C(13) Bbb -0.0027 -0.357 -0.127 -0.119 0.3165 0.7593 -0.5685 Bcc 0.0066 0.880 0.314 0.294 0.9483 -0.2383 0.2096 Baa -0.0025 -1.349 -0.481 -0.450 0.0902 0.9894 0.1142 7 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 -0.4376 -0.0636 0.8969 Bcc 0.0048 2.535 0.905 0.846 0.8947 -0.1309 0.4272 Baa -0.0048 -2.574 -0.919 -0.859 -0.0515 -0.2213 0.9738 8 H(1) Bbb -0.0044 -2.369 -0.845 -0.790 -0.2084 0.9560 0.2063 Bcc 0.0093 4.943 1.764 1.649 0.9767 0.1924 0.0953 Baa -0.0048 -0.649 -0.232 -0.217 0.5573 0.8203 -0.1286 9 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.0646 0.1115 0.9917 Bcc 0.0086 1.149 0.410 0.383 0.8278 -0.5609 0.0091 Baa -0.0045 -2.383 -0.850 -0.795 -0.0505 -0.6367 0.7694 10 H(1) Bbb -0.0041 -2.177 -0.777 -0.726 0.5605 0.6195 0.5495 Bcc 0.0085 4.560 1.627 1.521 0.8266 -0.4590 -0.3256 Baa -0.0025 -1.343 -0.479 -0.448 0.5847 0.6460 -0.4907 11 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 0.2691 0.4162 0.8685 Bcc 0.0047 2.532 0.904 0.845 0.7653 -0.6399 0.0695 Baa -0.0134 -1.800 -0.642 -0.600 0.2746 0.4802 0.8331 12 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 0.7850 0.3884 -0.4826 Bcc 0.0208 2.790 0.995 0.931 -0.5553 0.7865 -0.2703 Baa -0.0105 -5.595 -1.997 -1.866 0.1703 0.7558 0.6323 13 H(1) Bbb -0.0081 -4.317 -1.541 -1.440 0.8514 0.2101 -0.4806 Bcc 0.0186 9.913 3.537 3.306 -0.4961 0.6202 -0.6077 Baa -0.0100 -5.358 -1.912 -1.787 0.4578 0.1766 0.8714 14 H(1) Bbb -0.0078 -4.170 -1.488 -1.391 0.8402 0.2345 -0.4889 Bcc 0.0179 9.527 3.400 3.178 -0.2907 0.9559 -0.0410 Baa -0.0007 -0.096 -0.034 -0.032 0.1966 0.6862 0.7004 15 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.2863 -0.6430 0.7103 Bcc 0.0014 0.189 0.067 0.063 0.9377 -0.3402 0.0700 Baa -0.0006 -0.334 -0.119 -0.111 0.1762 0.8572 0.4839 16 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 -0.3658 -0.3993 0.8407 Bcc 0.0012 0.657 0.235 0.219 0.9139 -0.3251 0.2432 Baa -0.0007 -0.385 -0.138 -0.129 0.3988 0.7918 -0.4626 17 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 0.2214 0.4064 0.8864 Bcc 0.0014 0.767 0.274 0.256 0.8899 -0.4560 -0.0132 Baa -0.0004 -0.230 -0.082 -0.077 0.1118 0.4950 0.8617 18 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 0.2236 0.8324 -0.5071 Bcc 0.0009 0.458 0.163 0.153 0.9682 -0.2494 0.0176 Baa -0.0011 0.080 0.029 0.027 -0.0804 0.8883 -0.4523 19 O(17) Bbb -0.0010 0.073 0.026 0.024 0.2633 0.4565 0.8499 Bcc 0.0021 -0.153 -0.055 -0.051 0.9614 -0.0507 -0.2706 Baa -0.0006 -0.343 -0.122 -0.114 -0.0776 0.9163 -0.3929 20 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.2698 0.3987 0.8765 Bcc 0.0013 0.678 0.242 0.226 0.9598 -0.0380 -0.2781 Baa -0.8609 62.295 22.229 20.779 0.8610 0.1314 -0.4913 21 O(17) Bbb -0.7778 56.280 20.082 18.773 -0.3606 0.8389 -0.4076 Bcc 1.6387 -118.575 -42.311 -39.552 0.3586 0.5281 0.7697 Baa -1.5257 110.398 39.393 36.825 0.9311 -0.2612 -0.2545 22 O(17) Bbb -1.4819 107.230 38.262 35.768 0.0653 0.8060 -0.5883 Bcc 3.0076 -217.627 -77.655 -72.593 0.3588 0.5311 0.7676 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5983 0.0009 0.0011 0.0013 3.8935 4.7494 Low frequencies --- 38.0840 57.3140 87.2968 Diagonal vibrational polarizability: 12.0763033 49.3655378 30.8551373 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 -- 38.0385 57.3121 87.2942 Red. masses -- 4.1378 8.1661 3.4999 Frc consts -- 0.0035 0.0158 0.0157 IR Inten -- 1.1907 1.1197 0.9346 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.17 -0.26 0.04 0.02 0.16 -0.02 0.14 2 6 0.06 -0.05 0.02 -0.17 0.08 0.01 0.09 -0.07 0.08 3 1 0.18 -0.16 0.01 -0.16 0.08 0.01 0.07 -0.16 0.07 4 1 0.02 -0.01 -0.09 -0.18 0.18 0.00 0.09 -0.11 0.09 5 6 -0.01 0.01 0.00 -0.08 0.02 0.02 0.02 0.02 -0.02 6 6 0.03 -0.03 0.13 -0.07 -0.12 0.03 0.00 0.14 -0.12 7 1 0.13 -0.02 0.14 -0.05 -0.12 0.03 -0.06 0.33 -0.10 8 1 -0.01 -0.04 0.16 -0.15 -0.15 0.04 0.04 0.10 -0.31 9 6 0.01 -0.06 0.22 0.01 -0.18 0.04 0.00 0.04 0.05 10 1 0.04 -0.17 0.22 0.10 -0.26 0.05 -0.04 -0.10 0.04 11 1 -0.03 -0.04 0.33 -0.01 -0.16 0.15 0.04 0.09 0.16 12 6 0.00 0.05 0.16 -0.03 -0.13 -0.09 0.01 0.03 0.09 13 1 -0.04 0.23 0.14 -0.12 -0.01 -0.11 0.07 0.27 0.08 14 1 -0.01 0.00 0.28 -0.01 -0.15 -0.06 0.06 -0.11 0.32 15 6 0.02 -0.03 -0.19 0.04 0.07 0.00 -0.12 -0.05 -0.03 16 1 0.11 -0.13 -0.20 0.10 0.07 0.00 -0.30 -0.15 -0.05 17 1 -0.03 0.02 -0.23 0.09 0.04 0.02 -0.08 0.03 -0.18 18 1 -0.01 0.00 -0.27 0.03 0.15 -0.04 -0.07 -0.09 0.15 19 8 -0.15 0.13 0.01 -0.11 0.02 0.02 0.13 0.08 -0.02 20 1 -0.18 0.12 -0.08 -0.12 0.11 0.00 0.15 -0.07 0.03 21 8 0.05 -0.04 -0.07 0.06 -0.17 -0.26 -0.13 -0.16 -0.16 22 8 0.01 0.01 -0.24 0.32 0.34 0.22 -0.01 -0.01 0.11 4 5 6 A A A Frequencies -- 134.9267 183.6006 243.4272 Red. masses -- 3.1524 2.6449 1.0676 Frc consts -- 0.0338 0.0525 0.0373 IR Inten -- 3.4466 2.5926 1.4158 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.01 -0.10 -0.18 -0.02 0.00 0.26 0.01 -0.33 2 6 0.10 0.00 -0.05 -0.14 0.02 0.07 0.01 -0.01 0.02 3 1 0.14 0.07 -0.05 -0.30 0.03 0.07 -0.37 0.21 0.04 4 1 0.09 -0.06 -0.08 -0.08 0.11 0.23 0.13 -0.26 0.36 5 6 0.05 -0.02 0.05 0.04 -0.04 -0.03 0.00 0.01 0.00 6 6 0.07 -0.04 0.16 0.02 -0.12 -0.07 -0.01 0.02 -0.01 7 1 0.14 -0.29 0.14 0.04 -0.18 -0.07 -0.01 0.06 -0.01 8 1 0.09 0.04 0.41 0.02 -0.10 0.00 0.00 0.01 -0.05 9 6 0.01 0.14 -0.06 -0.08 -0.05 -0.05 0.00 -0.01 0.03 10 1 0.00 0.37 -0.05 -0.22 0.01 -0.06 0.04 -0.08 0.03 11 1 -0.02 0.06 -0.29 -0.10 -0.09 -0.15 -0.01 0.01 0.11 12 6 0.00 0.06 -0.04 -0.02 0.09 0.15 -0.01 -0.02 -0.02 13 1 0.00 0.16 -0.05 0.17 0.30 0.16 -0.05 -0.06 -0.02 14 1 0.08 -0.04 0.05 -0.12 0.05 0.41 0.01 -0.01 -0.07 15 6 0.10 0.00 0.02 0.15 0.02 -0.04 -0.01 0.00 -0.03 16 1 0.32 0.09 0.04 0.27 0.06 -0.02 0.31 0.16 0.01 17 1 -0.01 -0.04 0.18 0.15 -0.03 0.04 -0.22 -0.05 0.24 18 1 0.04 -0.03 -0.20 0.12 0.08 -0.14 -0.10 -0.12 -0.36 19 8 -0.08 -0.05 0.05 0.12 -0.01 -0.03 0.01 0.03 0.00 20 1 -0.11 0.06 -0.02 0.15 0.13 0.05 0.01 -0.07 0.00 21 8 -0.16 -0.06 -0.17 -0.05 0.00 0.00 0.00 0.00 0.00 22 8 -0.07 -0.01 0.07 -0.05 0.05 -0.03 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 254.1237 265.8778 283.2296 Red. masses -- 1.5468 1.1840 1.2520 Frc consts -- 0.0589 0.0493 0.0592 IR Inten -- 23.4893 70.1256 1.6312 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.01 0.27 0.00 0.01 -0.02 -0.11 -0.01 0.31 2 6 0.02 0.00 0.02 -0.02 0.01 0.02 0.01 -0.03 0.03 3 1 0.25 -0.17 0.01 -0.08 0.03 0.03 0.27 -0.23 0.01 4 1 -0.06 0.17 -0.20 -0.01 0.00 0.06 -0.07 0.11 -0.21 5 6 0.03 0.00 0.00 -0.02 0.01 0.01 -0.03 0.01 0.00 6 6 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.03 0.02 -0.05 7 1 0.00 0.13 -0.01 0.00 -0.07 0.00 -0.08 0.05 -0.05 8 1 0.02 -0.02 -0.12 -0.01 0.01 0.07 -0.02 0.02 -0.09 9 6 -0.01 -0.04 0.08 0.00 0.03 -0.06 -0.01 0.01 -0.06 10 1 0.10 -0.21 0.08 -0.06 0.15 -0.06 -0.08 0.07 -0.06 11 1 -0.08 -0.01 0.26 0.04 0.01 -0.18 0.03 0.01 -0.12 12 6 -0.07 0.00 -0.08 0.04 0.01 0.04 0.03 -0.01 0.04 13 1 -0.19 -0.10 -0.09 0.11 0.06 0.05 0.11 0.04 0.04 14 1 -0.02 0.02 -0.21 0.01 -0.01 0.12 0.00 -0.02 0.12 15 6 0.10 0.03 -0.03 -0.02 0.01 -0.01 -0.04 0.01 0.04 16 1 0.27 0.08 -0.01 -0.05 -0.02 -0.02 0.33 0.27 0.10 17 1 0.05 -0.02 0.09 0.00 0.01 -0.04 -0.28 -0.08 0.40 18 1 0.06 0.05 -0.18 -0.01 0.02 0.04 -0.14 -0.14 -0.34 19 8 0.05 0.01 0.00 -0.04 0.03 0.01 -0.02 0.01 0.00 20 1 0.04 -0.55 -0.05 -0.07 -0.92 -0.12 -0.02 0.12 0.01 21 8 -0.06 0.04 -0.01 0.03 -0.02 0.00 0.04 -0.03 0.01 22 8 -0.06 0.01 0.03 0.03 0.00 -0.01 0.04 0.00 -0.02 10 11 12 A A A Frequencies -- 336.5966 356.5791 369.4894 Red. masses -- 3.7198 2.2632 2.9781 Frc consts -- 0.2483 0.1695 0.2395 IR Inten -- 7.7447 2.6082 2.1974 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.05 0.14 0.25 -0.01 0.09 -0.23 -0.01 0.09 2 6 -0.17 0.00 0.09 0.06 -0.10 0.08 -0.10 0.05 0.04 3 1 -0.28 -0.09 0.09 -0.08 -0.18 0.08 -0.11 0.00 0.04 4 1 -0.14 0.20 0.20 0.11 -0.26 0.23 -0.10 0.21 0.06 5 6 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 6 6 0.03 0.06 -0.02 -0.04 0.08 -0.09 0.00 0.14 0.06 7 1 -0.04 0.18 -0.01 -0.18 0.25 -0.08 0.02 0.18 0.06 8 1 0.08 0.04 -0.16 0.04 0.06 -0.30 0.08 0.17 0.03 9 6 0.11 0.03 0.03 -0.02 0.03 -0.04 0.00 0.17 0.05 10 1 0.25 -0.17 0.04 -0.07 0.02 -0.04 -0.06 0.34 0.05 11 1 0.01 0.07 0.27 0.07 0.05 -0.04 0.15 0.17 -0.13 12 6 0.14 0.19 -0.07 -0.01 -0.03 0.01 -0.03 -0.11 0.03 13 1 0.16 0.29 -0.07 0.01 -0.04 0.02 -0.17 -0.27 0.02 14 1 0.10 0.17 0.05 -0.01 -0.03 0.02 0.12 -0.14 -0.17 15 6 -0.01 -0.06 -0.06 0.17 0.08 0.02 0.01 -0.04 -0.14 16 1 0.07 -0.11 -0.07 0.08 0.03 0.01 0.18 -0.22 -0.17 17 1 -0.06 -0.02 -0.07 0.42 -0.01 -0.07 -0.05 0.05 -0.23 18 1 -0.04 -0.05 -0.15 0.20 0.34 0.17 -0.03 0.00 -0.31 19 8 -0.11 -0.13 0.00 -0.15 -0.06 0.00 0.07 -0.16 0.00 20 1 -0.13 0.07 -0.05 -0.19 0.08 -0.10 0.10 0.03 0.09 21 8 0.03 0.12 -0.10 0.00 -0.02 0.02 0.01 -0.10 0.05 22 8 0.04 -0.16 0.09 0.00 0.03 -0.02 0.01 0.08 -0.06 13 14 15 A A A Frequencies -- 427.3721 476.5475 509.5237 Red. masses -- 2.2279 2.9046 3.6622 Frc consts -- 0.2398 0.3886 0.5602 IR Inten -- 0.5949 9.5060 7.8708 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 -0.27 0.34 0.18 0.19 0.04 0.16 0.19 2 6 0.04 0.08 -0.08 0.11 0.03 0.06 0.09 0.16 0.12 3 1 0.21 0.37 -0.06 0.16 -0.10 0.05 -0.03 0.05 0.12 4 1 -0.01 0.03 -0.25 0.11 -0.20 0.02 0.13 0.27 0.25 5 6 0.00 -0.03 0.15 -0.08 0.13 0.03 0.14 0.09 0.01 6 6 -0.07 0.01 -0.07 -0.10 -0.03 0.04 0.12 -0.06 -0.07 7 1 -0.32 0.22 -0.06 -0.04 -0.22 0.03 0.05 -0.05 -0.07 8 1 0.02 -0.03 -0.34 -0.25 -0.04 0.24 0.04 -0.10 -0.10 9 6 -0.02 -0.05 -0.07 -0.05 -0.08 -0.02 0.12 -0.11 -0.07 10 1 -0.04 -0.07 -0.07 -0.03 -0.09 -0.02 0.15 -0.23 -0.07 11 1 -0.02 -0.03 -0.04 -0.08 -0.07 0.01 0.02 -0.11 0.05 12 6 0.01 0.01 0.01 -0.02 0.04 0.00 0.07 -0.05 0.00 13 1 0.11 0.08 0.02 0.05 0.13 0.00 0.19 -0.08 0.01 14 1 -0.07 0.02 0.12 -0.12 0.07 0.10 0.06 -0.08 0.06 15 6 0.04 -0.08 -0.07 -0.07 0.17 -0.10 -0.08 -0.01 -0.02 16 1 0.17 -0.32 -0.11 0.04 -0.04 -0.14 -0.16 -0.06 -0.03 17 1 -0.01 0.04 -0.21 -0.07 0.26 -0.25 -0.33 0.16 -0.06 18 1 0.01 -0.01 -0.20 -0.10 0.27 -0.21 -0.08 -0.32 -0.02 19 8 -0.01 0.01 0.17 0.08 -0.18 -0.01 -0.11 -0.10 -0.01 20 1 -0.02 0.00 0.15 0.14 -0.03 0.16 -0.19 0.03 -0.22 21 8 0.00 0.01 0.00 0.03 0.03 -0.03 -0.10 -0.02 0.06 22 8 0.00 -0.01 0.00 0.03 -0.06 0.02 -0.12 0.13 -0.04 16 17 18 A A A Frequencies -- 586.8633 748.1772 791.0670 Red. masses -- 3.0632 1.4570 2.9670 Frc consts -- 0.6216 0.4805 1.0939 IR Inten -- 8.6930 0.7650 5.4296 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.10 -0.10 0.00 0.04 0.03 -0.09 -0.14 -0.10 2 6 -0.08 -0.13 -0.08 0.02 0.04 0.02 -0.06 -0.10 -0.05 3 1 0.01 -0.08 -0.07 0.02 0.04 0.02 -0.04 -0.07 -0.05 4 1 -0.11 -0.25 -0.17 0.03 0.08 0.03 -0.08 -0.11 -0.09 5 6 -0.13 -0.02 0.02 0.00 0.00 -0.01 0.05 -0.01 0.00 6 6 -0.05 0.02 0.05 -0.06 0.07 -0.02 0.18 -0.04 -0.14 7 1 -0.04 -0.09 0.04 0.02 -0.39 -0.04 0.25 -0.29 -0.16 8 1 -0.12 0.01 0.13 -0.04 0.20 0.42 0.31 0.08 0.13 9 6 0.19 -0.03 -0.04 -0.05 0.05 -0.07 -0.05 0.09 -0.02 10 1 0.39 -0.17 -0.03 0.12 -0.44 -0.07 -0.10 -0.33 -0.04 11 1 0.19 0.04 0.19 -0.04 0.22 0.46 -0.16 0.15 0.31 12 6 0.18 -0.02 -0.02 -0.02 0.01 -0.03 -0.04 0.05 0.00 13 1 0.39 0.00 0.00 0.18 0.05 -0.01 -0.13 -0.10 0.00 14 1 0.17 -0.08 0.13 -0.08 -0.03 0.13 0.11 -0.01 -0.13 15 6 -0.02 0.06 -0.02 0.05 -0.09 0.02 -0.07 0.17 -0.04 16 1 0.11 0.04 -0.01 0.07 -0.10 0.02 -0.12 0.16 -0.05 17 1 0.14 -0.04 -0.01 0.08 -0.11 0.02 -0.14 0.24 -0.08 18 1 -0.04 0.29 -0.08 0.05 -0.05 0.02 -0.07 0.12 -0.03 19 8 0.06 0.02 0.03 -0.01 0.01 -0.03 -0.02 -0.02 0.19 20 1 0.13 -0.04 0.21 -0.01 0.00 -0.04 -0.07 0.00 0.04 21 8 -0.09 -0.01 0.05 0.02 -0.04 0.03 0.01 -0.06 0.03 22 8 -0.11 0.12 -0.03 0.02 0.00 -0.01 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 879.4635 906.9421 935.4998 Red. masses -- 1.7255 2.7489 1.5011 Frc consts -- 0.7863 1.3322 0.7740 IR Inten -- 1.9399 6.9801 0.6412 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.13 -0.03 0.12 0.07 -0.04 -0.20 -0.21 -0.21 2 6 0.00 -0.06 -0.04 0.01 0.05 0.07 0.08 0.01 0.10 3 1 -0.15 -0.11 -0.04 0.21 0.22 0.08 0.15 0.45 0.13 4 1 0.03 0.13 0.08 -0.04 -0.13 -0.11 0.02 0.26 -0.05 5 6 0.08 -0.01 0.00 -0.05 -0.05 0.06 -0.02 -0.10 -0.01 6 6 0.01 0.04 0.14 -0.02 -0.16 0.03 0.02 0.01 0.00 7 1 -0.13 0.31 0.15 -0.24 0.18 0.05 0.05 -0.01 0.00 8 1 0.13 0.01 -0.17 0.10 -0.20 -0.32 0.08 0.04 0.02 9 6 -0.03 -0.02 -0.06 -0.05 0.11 0.01 0.00 -0.01 0.00 10 1 0.31 0.01 -0.03 0.17 0.00 0.03 0.01 -0.01 0.00 11 1 -0.14 -0.03 0.04 -0.47 0.02 0.17 0.09 0.02 0.00 12 6 -0.09 -0.01 -0.09 0.06 0.18 -0.07 -0.01 -0.04 0.00 13 1 0.37 0.21 -0.05 0.08 -0.12 -0.04 0.03 0.04 0.00 14 1 -0.36 -0.02 0.36 0.35 0.02 -0.19 -0.08 -0.01 0.06 15 6 0.00 0.07 -0.03 -0.01 0.02 0.00 -0.09 0.02 -0.08 16 1 -0.15 0.15 -0.02 -0.03 0.02 0.00 -0.07 0.41 -0.01 17 1 -0.14 0.13 0.00 -0.01 0.01 0.00 0.25 -0.31 0.15 18 1 0.03 -0.13 0.06 0.00 0.04 0.02 -0.05 0.34 0.08 19 8 0.01 0.00 0.00 0.00 0.01 -0.11 0.00 -0.01 -0.01 20 1 -0.01 0.01 -0.05 0.06 0.00 0.03 0.01 0.02 0.02 21 8 0.02 -0.04 0.04 0.01 -0.15 0.08 0.00 0.02 -0.01 22 8 0.01 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 965.1640 978.2772 1012.5840 Red. masses -- 1.8780 2.0069 1.4879 Frc consts -- 1.0307 1.1316 0.8988 IR Inten -- 9.1184 14.6443 3.7871 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.06 -0.07 -0.28 -0.33 -0.24 -0.25 -0.17 0.01 2 6 -0.06 0.00 0.06 0.02 -0.11 0.02 0.07 -0.03 -0.05 3 1 0.23 0.18 0.07 0.01 0.20 0.04 -0.27 -0.13 -0.06 4 1 -0.15 -0.31 -0.21 -0.02 0.14 -0.07 0.15 0.38 0.22 5 6 -0.06 0.00 0.09 0.10 -0.02 0.13 0.01 0.01 0.01 6 6 0.15 0.02 -0.02 -0.07 0.00 0.02 0.01 0.03 -0.01 7 1 0.29 0.07 -0.02 -0.33 -0.16 0.01 0.06 -0.01 -0.01 8 1 0.23 0.06 -0.01 0.01 0.05 0.08 -0.17 -0.03 0.03 9 6 0.02 -0.02 -0.02 -0.01 0.01 -0.02 0.02 -0.05 -0.01 10 1 0.10 0.02 -0.01 -0.17 -0.15 -0.03 -0.02 0.04 -0.01 11 1 0.07 -0.01 -0.04 0.08 0.07 0.09 -0.08 -0.12 -0.11 12 6 -0.09 -0.04 -0.03 0.05 -0.04 0.07 -0.02 0.10 -0.01 13 1 0.06 0.14 -0.02 -0.13 -0.12 0.05 -0.11 -0.02 -0.01 14 1 -0.27 -0.01 0.20 0.14 -0.01 -0.13 0.03 0.10 -0.10 15 6 -0.03 0.00 0.09 0.01 0.10 0.04 -0.07 -0.01 0.07 16 1 0.25 -0.38 0.03 -0.01 -0.16 -0.01 0.30 -0.27 0.04 17 1 0.02 0.12 -0.15 -0.24 0.36 -0.15 0.18 -0.04 -0.12 18 1 -0.11 0.22 -0.19 -0.02 -0.11 -0.08 -0.15 0.44 -0.17 19 8 -0.01 0.02 -0.10 0.00 0.01 -0.12 0.00 0.01 0.00 20 1 0.01 0.00 -0.04 -0.04 0.03 -0.24 -0.02 0.01 -0.05 21 8 0.01 0.01 0.00 -0.01 0.05 -0.04 0.00 -0.06 0.03 22 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.1592 1085.2856 1104.7257 Red. masses -- 2.1711 1.7677 2.2972 Frc consts -- 1.4323 1.2267 1.6518 IR Inten -- 16.5084 26.6833 4.0064 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 -0.21 -0.08 -0.14 -0.16 0.02 0.00 -0.04 2 6 -0.04 -0.06 0.06 0.00 -0.04 0.05 -0.04 -0.02 0.01 3 1 0.19 0.26 0.08 0.10 0.21 0.06 0.06 0.05 0.02 4 1 -0.14 -0.16 -0.23 -0.06 0.00 -0.12 -0.07 -0.10 -0.08 5 6 0.03 0.06 0.00 0.03 0.02 -0.06 -0.02 0.04 0.02 6 6 -0.05 0.08 -0.04 -0.05 0.02 -0.06 0.10 0.17 0.11 7 1 0.09 -0.13 -0.05 0.39 0.03 -0.05 0.17 0.22 0.11 8 1 -0.30 0.03 0.17 -0.30 -0.03 0.11 0.11 0.17 0.09 9 6 0.14 -0.08 -0.01 -0.10 0.00 0.12 -0.12 -0.15 -0.09 10 1 0.09 0.15 -0.01 -0.06 0.23 0.12 -0.38 -0.26 -0.11 11 1 0.21 -0.10 -0.19 -0.26 -0.13 -0.13 -0.40 -0.24 -0.08 12 6 -0.10 0.16 -0.01 0.10 -0.03 -0.11 0.11 0.04 0.03 13 1 -0.30 0.07 -0.02 0.39 0.11 -0.09 0.05 -0.30 0.04 14 1 -0.12 0.21 -0.10 0.11 -0.16 0.15 0.14 0.14 -0.26 15 6 0.06 -0.01 -0.04 0.02 0.01 0.03 0.02 -0.03 -0.03 16 1 -0.16 0.14 -0.02 0.05 -0.13 0.01 -0.04 0.10 -0.01 17 1 -0.10 0.01 0.08 -0.04 0.10 -0.07 0.04 -0.11 0.08 18 1 0.11 -0.31 0.11 -0.01 -0.02 -0.05 0.05 -0.03 0.09 19 8 0.00 -0.02 0.01 0.01 -0.01 0.04 -0.01 -0.01 -0.02 20 1 -0.05 0.02 -0.13 -0.12 0.04 -0.29 0.05 -0.02 0.13 21 8 0.01 -0.09 0.05 0.00 0.00 0.02 -0.01 -0.01 -0.02 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1165.2183 1195.1705 1213.3231 Red. masses -- 1.4302 1.6287 2.3034 Frc consts -- 1.1441 1.3707 1.9979 IR Inten -- 46.3369 2.5464 13.1984 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.13 0.01 -0.09 -0.14 -0.12 -0.18 -0.20 -0.14 2 6 -0.07 0.02 0.00 0.03 -0.04 0.04 -0.01 -0.08 -0.01 3 1 0.10 -0.07 -0.01 0.03 0.19 0.05 -0.10 -0.01 -0.01 4 1 -0.10 -0.27 -0.11 0.00 0.13 -0.05 -0.06 -0.04 -0.12 5 6 0.12 0.01 -0.02 -0.05 0.05 -0.11 0.02 0.26 0.09 6 6 -0.03 -0.01 0.05 -0.01 -0.04 0.02 0.08 -0.05 -0.01 7 1 -0.14 0.05 0.05 0.30 0.23 0.04 -0.17 0.02 -0.01 8 1 -0.06 -0.05 -0.04 -0.21 -0.16 -0.12 -0.35 -0.23 -0.09 9 6 0.00 0.01 -0.03 0.00 0.05 -0.08 0.01 0.07 -0.01 10 1 0.10 -0.04 -0.03 0.44 0.00 -0.05 -0.02 -0.11 -0.02 11 1 -0.03 0.03 0.07 -0.16 0.06 0.15 -0.26 0.00 0.06 12 6 0.00 0.00 0.04 -0.03 -0.02 0.11 -0.04 -0.06 0.00 13 1 -0.01 -0.13 0.05 0.11 -0.41 0.16 -0.12 0.21 -0.03 14 1 -0.03 0.08 -0.07 -0.18 0.22 -0.16 0.19 -0.31 0.16 15 6 -0.07 -0.03 -0.01 0.03 0.00 0.04 -0.01 -0.09 -0.05 16 1 0.11 0.07 0.02 0.03 -0.18 0.01 0.07 0.13 0.01 17 1 0.18 -0.17 0.00 -0.04 0.09 -0.05 0.17 -0.31 0.15 18 1 -0.08 0.31 -0.03 0.01 -0.10 -0.05 0.06 0.06 0.18 19 8 0.05 -0.01 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.03 20 1 -0.23 0.09 -0.70 0.01 0.00 0.08 0.06 -0.02 0.16 21 8 -0.01 0.01 -0.01 -0.03 0.03 -0.04 0.00 0.04 0.01 22 8 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1254.5173 1277.8014 1292.0653 Red. masses -- 1.6493 10.1131 1.4175 Frc consts -- 1.5294 9.7288 1.3943 IR Inten -- 33.6851 20.3066 14.5148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.09 -0.05 -0.07 -0.06 -0.03 -0.08 -0.11 2 6 0.00 0.01 -0.05 0.00 -0.02 0.01 0.00 -0.03 0.03 3 1 -0.10 -0.17 -0.06 -0.03 0.02 0.01 0.00 0.06 0.03 4 1 0.03 -0.06 0.07 -0.02 0.01 -0.06 -0.05 0.02 -0.11 5 6 0.03 0.01 0.18 0.00 0.09 -0.01 0.01 0.10 -0.08 6 6 0.00 0.00 -0.10 0.00 -0.05 0.00 0.02 -0.05 0.03 7 1 0.11 -0.14 -0.10 -0.03 0.05 0.01 -0.30 -0.03 0.02 8 1 -0.03 0.04 0.11 0.11 -0.02 -0.05 0.22 0.01 -0.07 9 6 -0.03 0.00 0.07 -0.03 0.02 0.00 -0.03 0.00 0.06 10 1 0.25 0.26 0.10 0.02 0.06 0.01 -0.41 -0.05 0.03 11 1 -0.04 -0.04 -0.04 0.19 0.13 0.10 0.47 0.17 0.04 12 6 0.01 0.01 0.01 -0.06 0.04 0.02 0.04 0.02 -0.06 13 1 0.43 -0.41 0.10 0.33 -0.37 0.10 0.26 -0.11 -0.02 14 1 -0.33 0.33 -0.11 -0.05 0.07 -0.07 -0.33 0.32 -0.07 15 6 -0.01 -0.01 -0.06 -0.01 -0.02 0.00 -0.02 -0.01 0.02 16 1 -0.05 0.19 -0.01 0.06 -0.03 0.00 0.11 -0.09 0.01 17 1 0.00 -0.10 0.10 0.06 -0.07 0.02 0.12 -0.06 -0.03 18 1 0.04 0.05 0.12 0.00 -0.01 0.02 -0.02 -0.05 -0.02 19 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 -0.01 -0.01 0.01 20 1 0.03 0.00 0.04 0.00 0.00 0.01 0.03 -0.02 0.11 21 8 -0.03 -0.01 -0.03 0.52 -0.11 -0.19 -0.04 -0.03 0.01 22 8 0.02 0.00 -0.01 -0.49 0.09 0.17 0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1334.3952 1361.0899 1383.3243 Red. masses -- 1.3759 1.1906 1.6163 Frc consts -- 1.4434 1.2995 1.8223 IR Inten -- 2.3957 2.7610 28.2351 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.05 0.05 0.02 -0.03 -0.07 0.07 0.02 -0.14 2 6 0.03 -0.01 -0.02 0.00 -0.02 0.02 -0.05 0.02 0.01 3 1 -0.12 -0.02 -0.02 -0.04 0.03 0.02 0.20 -0.12 0.00 4 1 0.03 0.04 0.03 -0.04 0.05 -0.10 -0.03 -0.13 0.03 5 6 -0.06 0.06 0.08 0.00 0.06 -0.05 0.18 -0.03 -0.02 6 6 -0.06 -0.06 0.01 -0.02 0.01 -0.03 -0.04 0.00 0.00 7 1 0.54 0.28 0.05 -0.30 -0.19 -0.05 0.19 0.13 0.02 8 1 0.29 0.07 -0.03 0.54 0.27 0.08 -0.23 -0.07 0.04 9 6 -0.07 -0.03 -0.04 -0.04 -0.06 0.02 -0.08 -0.03 -0.03 10 1 0.07 -0.01 -0.03 0.49 0.24 0.06 0.20 0.08 -0.01 11 1 0.46 0.19 0.08 -0.09 -0.12 -0.10 0.37 0.15 0.07 12 6 0.02 0.03 0.00 -0.01 0.02 0.03 0.00 0.03 0.01 13 1 -0.12 0.12 -0.03 -0.02 -0.06 0.03 0.00 0.01 0.00 14 1 0.18 -0.07 -0.04 0.24 -0.17 0.03 0.23 -0.12 -0.04 15 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 0.00 0.02 16 1 -0.01 -0.02 -0.02 0.08 -0.09 0.00 0.15 0.12 0.04 17 1 0.03 -0.10 0.10 0.09 -0.06 0.00 0.09 0.04 -0.16 18 1 0.03 -0.12 0.08 -0.01 -0.05 0.01 -0.05 0.09 -0.01 19 8 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.06 0.01 -0.02 20 1 -0.09 0.04 -0.29 0.01 0.00 0.05 0.18 -0.07 0.58 21 8 -0.01 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1402.6999 1409.1658 1423.8563 Red. masses -- 1.3549 1.3125 1.3420 Frc consts -- 1.5707 1.5356 1.6030 IR Inten -- 29.7554 20.7875 19.0923 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.06 -0.29 -0.17 -0.26 0.24 0.15 0.18 2 6 0.00 -0.01 -0.01 0.05 0.10 0.04 -0.06 -0.07 -0.04 3 1 0.00 0.07 0.00 -0.15 -0.41 0.00 0.24 0.28 -0.01 4 1 0.01 0.04 0.03 -0.03 -0.34 -0.19 0.04 0.24 0.24 5 6 -0.03 -0.01 0.00 0.00 -0.05 -0.01 0.06 0.00 0.01 6 6 0.03 0.01 0.01 0.01 0.02 0.01 -0.06 -0.01 0.00 7 1 -0.06 0.01 0.02 -0.01 -0.03 0.00 0.17 -0.02 0.00 8 1 -0.10 -0.05 -0.01 -0.11 -0.04 -0.02 0.09 0.04 -0.05 9 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.05 0.02 0.00 10 1 -0.22 -0.07 -0.01 -0.02 -0.04 0.00 -0.15 -0.06 -0.01 11 1 0.21 0.02 -0.03 -0.03 -0.02 -0.02 -0.18 -0.07 -0.01 12 6 -0.14 0.07 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 13 1 0.55 -0.40 0.10 0.04 -0.04 0.01 0.05 -0.02 0.01 14 1 0.45 -0.39 0.05 0.03 -0.03 0.01 -0.03 0.00 0.01 15 6 0.01 0.00 0.00 -0.03 0.10 -0.02 -0.06 0.08 -0.03 16 1 -0.06 0.02 0.00 0.12 -0.38 -0.09 0.29 -0.34 -0.08 17 1 -0.03 0.02 0.00 0.21 -0.21 0.22 0.22 -0.23 0.19 18 1 0.00 -0.01 -0.04 0.02 -0.32 0.11 0.04 -0.29 0.25 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 -0.03 0.01 -0.11 0.00 0.01 0.00 0.02 -0.01 0.08 21 8 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1435.6986 1478.8625 1489.4699 Red. masses -- 1.5484 1.0753 1.0577 Frc consts -- 1.8804 1.3856 1.3825 IR Inten -- 0.1987 0.1477 1.7776 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.09 0.22 0.06 -0.02 -0.19 -0.24 -0.02 0.36 2 6 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.03 0.00 -0.02 3 1 0.06 0.25 0.00 0.23 -0.14 -0.01 -0.17 0.28 0.01 4 1 0.04 0.09 0.13 0.04 0.11 0.17 0.01 -0.29 -0.03 5 6 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 6 6 0.14 0.04 0.00 0.00 -0.05 -0.04 -0.01 -0.01 -0.01 7 1 -0.36 -0.11 -0.02 -0.14 0.44 0.01 -0.02 0.10 0.00 8 1 -0.44 -0.20 -0.01 0.00 0.10 0.46 0.00 0.03 0.11 9 6 -0.13 -0.03 0.00 0.00 0.03 0.02 -0.01 0.03 0.02 10 1 0.34 0.10 0.03 0.09 -0.31 0.01 0.13 -0.37 0.02 11 1 0.34 0.14 0.01 0.02 -0.07 -0.31 0.03 -0.09 -0.37 12 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.11 0.05 -0.02 0.02 0.02 0.00 0.02 0.02 0.01 14 1 0.03 0.03 -0.01 -0.02 0.03 -0.02 0.00 0.02 -0.03 15 6 0.00 0.05 -0.01 0.02 0.01 0.01 -0.03 0.00 0.02 16 1 -0.06 -0.20 -0.06 -0.29 -0.14 -0.04 0.20 0.23 0.06 17 1 0.08 -0.11 0.15 0.04 -0.11 0.17 0.21 0.07 -0.31 18 1 0.00 -0.17 -0.02 -0.05 0.06 -0.23 -0.01 -0.24 0.02 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.01 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1494.5987 1496.9578 1502.5069 Red. masses -- 1.0607 1.0836 1.0931 Frc consts -- 1.3960 1.4307 1.4540 IR Inten -- 2.9198 9.5980 4.0841 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.12 0.12 0.14 0.08 0.07 0.03 0.00 -0.06 2 6 -0.01 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 3 1 0.30 0.11 -0.02 -0.26 0.04 0.01 0.03 -0.05 0.00 4 1 0.13 -0.31 0.37 -0.07 0.10 -0.24 0.00 0.04 0.01 5 6 0.00 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.02 -0.04 -0.04 -0.01 0.00 0.01 7 1 -0.05 0.07 0.00 -0.17 0.45 0.00 0.08 -0.09 0.00 8 1 0.05 0.04 0.09 -0.09 0.06 0.47 0.00 -0.03 -0.12 9 6 0.02 -0.03 -0.02 0.02 -0.02 -0.02 -0.02 0.02 0.01 10 1 -0.14 0.33 -0.01 -0.12 0.26 -0.02 0.05 -0.18 0.01 11 1 -0.12 0.04 0.32 -0.06 0.05 0.27 0.07 -0.01 -0.17 12 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.05 -0.04 13 1 -0.09 -0.12 -0.01 -0.11 -0.13 -0.01 -0.37 -0.56 -0.03 14 1 -0.04 -0.04 0.15 -0.04 -0.04 0.17 -0.15 -0.13 0.63 15 6 0.00 0.00 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 16 1 -0.16 0.05 0.02 0.25 0.05 0.01 0.01 0.00 0.00 17 1 0.22 -0.06 -0.08 -0.02 0.06 -0.09 -0.04 0.01 0.01 18 1 -0.07 -0.13 -0.26 0.05 -0.08 0.21 0.01 0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1509.4001 1520.8771 3040.4670 Red. masses -- 1.0887 1.0715 1.0368 Frc consts -- 1.4614 1.4603 5.6471 IR Inten -- 1.9933 12.3130 14.7112 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.11 -0.24 0.26 0.04 -0.29 -0.20 0.38 -0.11 2 6 -0.02 0.02 0.00 -0.02 -0.01 0.02 -0.03 -0.03 -0.01 3 1 0.40 -0.18 -0.02 0.06 -0.25 -0.01 0.00 -0.04 0.49 4 1 0.12 -0.01 0.36 -0.02 0.32 -0.02 0.59 0.00 -0.21 5 6 -0.06 0.00 -0.01 -0.04 0.00 0.04 0.00 0.00 0.00 6 6 0.03 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.01 7 1 -0.11 0.02 -0.01 0.03 -0.07 -0.01 0.00 0.01 -0.09 8 1 0.00 0.00 0.05 -0.04 -0.04 -0.07 0.02 -0.04 0.01 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 11 1 0.04 0.00 -0.06 -0.04 0.00 0.02 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.04 0.00 0.01 0.02 0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.02 -0.02 0.01 0.03 0.01 -0.01 0.01 16 1 0.43 0.11 0.03 0.02 0.30 0.07 0.01 0.04 -0.23 17 1 -0.23 0.19 -0.13 0.42 0.00 -0.37 0.08 0.13 0.09 18 1 0.12 0.01 0.45 -0.07 -0.42 -0.22 -0.27 -0.01 0.08 19 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.02 -0.13 -0.03 0.01 -0.10 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3044.1251 3049.8171 3064.3623 Red. masses -- 1.0439 1.0555 1.0604 Frc consts -- 5.6996 5.7844 5.8670 IR Inten -- 20.4714 19.6638 8.6619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.13 -0.04 -0.07 0.13 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.16 0.00 -0.01 0.14 0.00 0.00 -0.01 4 1 0.18 0.00 -0.06 0.21 0.00 -0.07 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.03 0.01 -0.03 -0.05 0.00 0.00 -0.01 7 1 0.01 0.04 -0.44 -0.01 -0.06 0.71 0.00 -0.01 0.14 8 1 0.10 -0.24 0.07 -0.15 0.37 -0.11 0.01 -0.03 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.05 -0.01 10 1 0.00 0.00 0.07 0.01 0.00 -0.08 -0.02 -0.02 0.30 11 1 -0.03 0.08 -0.03 0.01 -0.02 0.01 -0.20 0.58 -0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 13 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.05 0.04 0.48 14 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.27 -0.37 -0.18 15 6 -0.03 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 16 1 -0.03 -0.07 0.45 -0.01 -0.04 0.25 0.00 0.01 -0.05 17 1 -0.16 -0.26 -0.17 -0.10 -0.16 -0.10 -0.01 -0.01 -0.01 18 1 0.52 0.02 -0.15 0.31 0.01 -0.09 -0.05 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3070.7582 3096.7743 3110.1237 Red. masses -- 1.0608 1.0977 1.1011 Frc consts -- 5.8934 6.2023 6.2750 IR Inten -- 22.3022 4.4370 2.1506 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.03 -0.05 0.01 -0.08 0.17 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.04 3 1 0.00 0.00 0.01 0.00 0.00 0.04 0.01 -0.04 0.45 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.45 0.00 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.02 -0.06 0.05 0.00 0.00 0.00 7 1 0.00 0.01 -0.08 0.01 0.02 -0.41 0.00 0.00 0.01 8 1 -0.01 0.02 -0.01 -0.29 0.72 -0.19 0.00 0.01 0.00 9 6 -0.02 0.04 0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 10 1 0.02 0.02 -0.42 -0.03 -0.01 0.39 -0.01 0.00 0.08 11 1 0.17 -0.48 0.16 0.04 -0.11 0.03 0.01 -0.03 0.01 12 6 0.03 0.02 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.06 0.05 0.59 0.00 0.00 -0.01 0.00 0.00 -0.02 14 1 -0.23 -0.31 -0.16 -0.06 -0.09 -0.04 -0.02 -0.03 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.04 16 1 0.00 -0.01 0.04 0.00 -0.01 0.06 0.01 0.08 -0.48 17 1 0.01 0.01 0.01 0.00 0.00 0.00 0.06 0.12 0.09 18 1 0.04 0.00 -0.01 -0.03 0.00 0.01 0.49 0.02 -0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3116.1369 3119.2054 3129.2940 Red. masses -- 1.1007 1.1040 1.1069 Frc consts -- 6.2971 6.3286 6.3861 IR Inten -- 44.1985 22.8246 25.0158 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.18 0.06 -0.07 0.14 -0.04 -0.06 0.12 -0.03 2 6 -0.04 0.01 0.04 0.02 -0.01 -0.01 0.01 -0.01 0.01 3 1 -0.01 0.04 -0.44 0.00 -0.01 0.09 0.00 0.00 -0.06 4 1 0.46 0.01 -0.15 -0.16 0.00 0.06 -0.04 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 7 1 0.00 0.00 0.06 -0.01 -0.01 0.21 0.00 0.00 0.10 8 1 0.04 -0.10 0.03 0.10 -0.26 0.07 0.04 -0.09 0.02 9 6 0.00 0.02 -0.03 -0.01 0.03 -0.05 0.00 0.02 -0.04 10 1 -0.02 -0.01 0.26 -0.03 -0.01 0.51 -0.03 -0.01 0.46 11 1 0.06 -0.18 0.05 0.13 -0.37 0.11 0.06 -0.18 0.05 12 6 0.01 0.01 0.01 0.02 0.03 0.04 -0.02 -0.04 -0.06 13 1 0.01 0.00 -0.07 0.03 -0.02 -0.28 -0.07 0.04 0.56 14 1 -0.08 -0.11 -0.05 -0.25 -0.33 -0.15 0.34 0.44 0.20 15 6 -0.04 -0.02 0.03 0.02 0.00 -0.02 0.00 0.00 -0.01 16 1 0.01 0.06 -0.37 -0.01 -0.04 0.25 0.00 -0.01 0.08 17 1 0.08 0.14 0.10 0.00 0.00 -0.01 0.03 0.05 0.03 18 1 0.43 0.01 -0.11 -0.19 -0.01 0.05 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.0777 3139.0840 3890.3201 Red. masses -- 1.1027 1.1013 1.0663 Frc consts -- 6.3816 6.3940 9.5080 IR Inten -- 26.6397 21.5248 21.0758 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.68 -0.19 0.05 -0.10 0.03 0.00 0.00 0.00 2 6 0.04 -0.06 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.04 -0.53 0.00 -0.01 0.10 0.00 0.00 0.00 4 1 -0.12 -0.01 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.04 0.09 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.01 0.00 -0.12 0.01 0.00 -0.07 0.00 0.00 0.00 11 1 -0.03 0.08 -0.02 -0.04 0.10 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 -0.03 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.07 0.00 0.00 0.00 16 1 0.00 -0.01 0.03 -0.03 -0.09 0.45 0.00 0.00 0.00 17 1 0.06 0.10 0.06 0.37 0.64 0.40 0.00 0.00 0.00 18 1 0.05 0.00 -0.01 0.14 0.00 -0.06 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.02 -0.36 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 531.316682658.352492777.32101 X 0.99989 0.01338 0.00597 Y -0.01361 0.99907 0.04082 Z -0.00542 -0.04090 0.99915 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16302 0.03258 0.03119 Rotational constants (GHZ): 3.39673 0.67889 0.64981 Zero-point vibrational energy 500766.9 (Joules/Mol) 119.68617 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.73 82.46 125.60 194.13 264.16 (Kelvin) 350.24 365.63 382.54 407.50 484.29 513.04 531.61 614.89 685.64 733.09 844.36 1076.46 1138.17 1265.35 1304.89 1345.97 1388.65 1407.52 1456.88 1522.45 1561.48 1589.45 1676.49 1719.58 1745.70 1804.97 1838.47 1858.99 1919.89 1958.30 1990.29 2018.17 2027.47 2048.61 2065.65 2127.75 2143.01 2150.39 2153.79 2161.77 2171.69 2188.20 4374.55 4379.81 4388.00 4408.93 4418.13 4455.56 4474.77 4483.42 4487.84 4502.35 4509.23 4516.44 5597.30 Zero-point correction= 0.190732 (Hartree/Particle) Thermal correction to Energy= 0.201834 Thermal correction to Enthalpy= 0.202778 Thermal correction to Gibbs Free Energy= 0.152860 Sum of electronic and zero-point Energies= -461.854692 Sum of electronic and thermal Energies= -461.843591 Sum of electronic and thermal Enthalpies= -461.842647 Sum of electronic and thermal Free Energies= -461.892564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.653 39.682 105.060 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.752 Vibrational 124.875 33.720 33.361 Vibration 1 0.594 1.982 5.359 Vibration 2 0.596 1.975 4.548 Vibration 3 0.601 1.958 3.720 Vibration 4 0.613 1.918 2.875 Vibration 5 0.631 1.862 2.291 Vibration 6 0.659 1.774 1.778 Vibration 7 0.665 1.756 1.702 Vibration 8 0.672 1.736 1.623 Vibration 9 0.682 1.705 1.514 Vibration 10 0.717 1.602 1.228 Vibration 11 0.732 1.562 1.137 Vibration 12 0.742 1.535 1.082 Vibration 13 0.789 1.411 0.867 Vibration 14 0.833 1.302 0.719 Vibration 15 0.865 1.229 0.635 Vibration 16 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.489004D-70 -70.310688 -161.896341 Total V=0 0.262892D+18 17.419777 40.110519 Vib (Bot) 0.571457D-84 -84.243016 -193.976713 Vib (Bot) 1 0.544013D+01 0.735609 1.693803 Vib (Bot) 2 0.360423D+01 0.556813 1.282109 Vib (Bot) 3 0.235641D+01 0.372250 0.857137 Vib (Bot) 4 0.150904D+01 0.178699 0.411471 Vib (Bot) 5 0.109258D+01 0.038455 0.088545 Vib (Bot) 6 0.804236D+00 -0.094617 -0.217863 Vib (Bot) 7 0.766508D+00 -0.115483 -0.265910 Vib (Bot) 8 0.728399D+00 -0.137631 -0.316906 Vib (Bot) 9 0.677658D+00 -0.168990 -0.389113 Vib (Bot) 10 0.552837D+00 -0.257403 -0.592692 Vib (Bot) 11 0.515192D+00 -0.288031 -0.663215 Vib (Bot) 12 0.492903D+00 -0.307238 -0.707443 Vib (Bot) 13 0.408533D+00 -0.388773 -0.895184 Vib (Bot) 14 0.351992D+00 -0.453467 -1.044146 Vib (Bot) 15 0.319826D+00 -0.495086 -1.139979 Vib (Bot) 16 0.257868D+00 -0.588602 -1.355306 Vib (V=0) 0.307219D+04 3.487449 8.030147 Vib (V=0) 1 0.596306D+01 0.775469 1.785583 Vib (V=0) 2 0.413875D+01 0.616869 1.420393 Vib (V=0) 3 0.290887D+01 0.463724 1.067764 Vib (V=0) 4 0.208971D+01 0.320087 0.737027 Vib (V=0) 5 0.170156D+01 0.230846 0.531544 Vib (V=0) 6 0.144699D+01 0.160466 0.369487 Vib (V=0) 7 0.141517D+01 0.150808 0.347249 Vib (V=0) 8 0.138350D+01 0.140978 0.324614 Vib (V=0) 9 0.134215D+01 0.127802 0.294274 Vib (V=0) 10 0.124541D+01 0.095311 0.219461 Vib (V=0) 11 0.121793D+01 0.085622 0.197152 Vib (V=0) 12 0.120211D+01 0.079943 0.184075 Vib (V=0) 13 0.114568D+01 0.059062 0.135996 Vib (V=0) 14 0.111147D+01 0.045899 0.105686 Vib (V=0) 15 0.109354D+01 0.038834 0.089419 Vib (V=0) 16 0.106258D+01 0.026362 0.060700 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.708994D+06 5.850642 13.471602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001599 -0.000002549 0.000001428 2 6 -0.000005251 -0.000005233 -0.000002271 3 1 -0.000000399 -0.000001427 -0.000002602 4 1 -0.000001848 0.000000149 0.000000971 5 6 0.000006678 0.000008141 -0.000002248 6 6 -0.000005589 0.000002633 0.000007255 7 1 0.000002668 -0.000002899 -0.000005169 8 1 0.000002088 -0.000003267 -0.000000328 9 6 0.000009917 -0.000015434 -0.000001733 10 1 -0.000001824 0.000004899 0.000003259 11 1 0.000002984 0.000004985 -0.000001863 12 6 -0.000009533 0.000014809 -0.000003978 13 1 0.000000840 0.000000699 -0.000006582 14 1 0.000004826 0.000001502 0.000001210 15 6 0.000002950 -0.000006988 -0.000000022 16 1 -0.000001649 0.000002417 -0.000003382 17 1 -0.000000449 0.000005528 0.000000286 18 1 -0.000004346 0.000002512 0.000000529 19 8 0.000004335 -0.000002411 0.000004253 20 1 -0.000006221 0.000002018 0.000005507 21 8 0.000040920 -0.000022635 -0.000006297 22 8 -0.000042697 0.000012551 0.000011776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042697 RMS 0.000009339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045855 RMS 0.000005362 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 --- 0.00163 0.00189 0.00215 0.00247 0.00301 Eigenvalues --- 0.00352 0.00436 0.03355 0.03745 0.03799 Eigenvalues --- 0.03914 0.04337 0.04440 0.04491 0.04579 Eigenvalues --- 0.04596 0.04617 0.05953 0.06616 0.06971 Eigenvalues --- 0.07455 0.07714 0.09254 0.10195 0.12107 Eigenvalues --- 0.12343 0.12469 0.12777 0.12801 0.13885 Eigenvalues --- 0.14367 0.14473 0.16419 0.18111 0.19010 Eigenvalues --- 0.19992 0.21034 0.23317 0.26875 0.27676 Eigenvalues --- 0.28096 0.28869 0.29931 0.32757 0.33212 Eigenvalues --- 0.33564 0.33617 0.33713 0.33805 0.33991 Eigenvalues --- 0.34094 0.34158 0.34237 0.34559 0.34641 Eigenvalues --- 0.34901 0.35084 0.37294 0.54004 0.54471 Angle between quadratic step and forces= 81.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038286 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 R2 2.06108 0.00000 0.00000 0.00001 0.00001 2.06109 R3 2.06398 0.00000 0.00000 0.00000 0.00000 2.06399 R4 2.88508 0.00001 0.00000 0.00005 0.00005 2.88513 R5 2.89193 0.00000 0.00000 0.00000 0.00000 2.89194 R6 2.88718 0.00000 0.00000 0.00000 0.00000 2.88718 R7 2.69847 0.00001 0.00000 0.00002 0.00002 2.69850 R8 2.06626 0.00001 0.00000 0.00002 0.00002 2.06627 R9 2.06223 0.00000 0.00000 0.00001 0.00001 2.06224 R10 2.88118 0.00000 0.00000 0.00000 0.00000 2.88118 R11 2.06022 0.00000 0.00000 0.00001 0.00001 2.06023 R12 2.06298 0.00000 0.00000 0.00002 0.00002 2.06300 R13 2.85579 -0.00001 0.00000 -0.00003 -0.00003 2.85576 R14 2.06104 0.00001 0.00000 0.00002 0.00002 2.06106 R15 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R16 2.73735 0.00001 0.00000 0.00006 0.00006 2.73741 R17 2.06142 0.00000 0.00000 0.00001 0.00001 2.06143 R18 2.05744 0.00000 0.00000 0.00001 0.00001 2.05746 R19 2.06347 0.00000 0.00000 0.00002 0.00002 2.06348 R20 1.81027 0.00001 0.00000 0.00001 0.00001 1.81028 R21 2.45684 -0.00005 0.00000 -0.00009 -0.00009 2.45675 A1 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A2 1.89204 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.92442 0.00000 0.00000 -0.00001 -0.00001 1.92440 A4 1.88133 0.00000 0.00000 0.00001 0.00001 1.88134 A5 1.93845 0.00000 0.00000 0.00001 0.00001 1.93846 A6 1.92910 0.00000 0.00000 0.00000 0.00000 1.92910 A7 1.91001 0.00000 0.00000 -0.00001 -0.00001 1.90999 A8 1.92311 0.00000 0.00000 -0.00001 -0.00001 1.92310 A9 1.91388 0.00000 0.00000 -0.00001 -0.00001 1.91387 A10 1.95724 0.00000 0.00000 0.00003 0.00003 1.95727 A11 1.84221 0.00000 0.00000 0.00000 0.00000 1.84221 A12 1.91561 0.00000 0.00000 0.00001 0.00001 1.91562 A13 1.89061 0.00000 0.00000 0.00001 0.00001 1.89062 A14 1.87746 0.00000 0.00000 0.00001 0.00001 1.87748 A15 2.00604 0.00000 0.00000 0.00002 0.00002 2.00606 A16 1.86710 0.00000 0.00000 -0.00004 -0.00004 1.86705 A17 1.91299 0.00000 0.00000 0.00000 0.00000 1.91299 A18 1.90453 0.00000 0.00000 -0.00001 -0.00001 1.90453 A19 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A20 1.93086 0.00000 0.00000 0.00001 0.00001 1.93087 A21 1.97122 0.00000 0.00000 0.00004 0.00004 1.97126 A22 1.86604 0.00000 0.00000 -0.00004 -0.00004 1.86600 A23 1.91198 0.00000 0.00000 0.00006 0.00006 1.91204 A24 1.86203 -0.00001 0.00000 -0.00009 -0.00009 1.86193 A25 1.96501 0.00000 0.00000 -0.00001 -0.00001 1.96500 A26 1.95745 0.00000 0.00000 0.00003 0.00003 1.95749 A27 1.89120 0.00000 0.00000 0.00002 0.00002 1.89122 A28 1.90770 0.00000 0.00000 0.00000 0.00000 1.90770 A29 1.86944 0.00000 0.00000 -0.00001 -0.00001 1.86943 A30 1.86832 0.00000 0.00000 -0.00003 -0.00003 1.86829 A31 1.93801 0.00000 0.00000 0.00002 0.00002 1.93803 A32 1.93717 0.00000 0.00000 0.00004 0.00004 1.93721 A33 1.92404 0.00000 0.00000 0.00001 0.00001 1.92405 A34 1.89892 0.00000 0.00000 -0.00002 -0.00002 1.89890 A35 1.88080 0.00000 0.00000 -0.00002 -0.00002 1.88077 A36 1.88311 0.00000 0.00000 -0.00003 -0.00003 1.88309 A37 1.89746 0.00000 0.00000 0.00002 0.00002 1.89748 A38 1.94986 -0.00001 0.00000 -0.00003 -0.00003 1.94983 D1 1.00737 0.00000 0.00000 0.00002 0.00002 1.00739 D2 -3.11599 0.00000 0.00000 0.00004 0.00004 -3.11595 D3 -1.00563 0.00000 0.00000 0.00003 0.00003 -1.00560 D4 -1.09681 0.00000 0.00000 0.00003 0.00003 -1.09678 D5 1.06302 0.00000 0.00000 0.00005 0.00005 1.06307 D6 -3.10981 0.00000 0.00000 0.00004 0.00004 -3.10976 D7 3.09902 0.00000 0.00000 0.00001 0.00001 3.09904 D8 -1.02433 0.00000 0.00000 0.00003 0.00003 -1.02430 D9 1.08603 0.00000 0.00000 0.00003 0.00003 1.08606 D10 1.03838 0.00000 0.00000 0.00006 0.00006 1.03844 D11 -0.97415 0.00000 0.00000 0.00010 0.00010 -0.97405 D12 -3.09904 0.00000 0.00000 0.00008 0.00008 -3.09895 D13 -1.10123 0.00000 0.00000 0.00007 0.00007 -1.10117 D14 -3.11376 0.00000 0.00000 0.00011 0.00011 -3.11365 D15 1.04453 0.00000 0.00000 0.00009 0.00009 1.04463 D16 3.09673 0.00000 0.00000 0.00004 0.00004 3.09677 D17 1.08420 0.00000 0.00000 0.00008 0.00008 1.08428 D18 -1.04069 0.00000 0.00000 0.00007 0.00007 -1.04063 D19 -1.12384 0.00000 0.00000 0.00006 0.00006 -1.12378 D20 3.04471 0.00000 0.00000 0.00004 0.00004 3.04475 D21 0.95925 0.00000 0.00000 0.00005 0.00005 0.95930 D22 1.00833 0.00000 0.00000 0.00005 0.00005 1.00838 D23 -1.10631 0.00000 0.00000 0.00004 0.00004 -1.10627 D24 3.09142 0.00000 0.00000 0.00004 0.00004 3.09146 D25 3.05002 0.00000 0.00000 0.00008 0.00008 3.05010 D26 0.93539 0.00000 0.00000 0.00006 0.00006 0.93545 D27 -1.15007 0.00000 0.00000 0.00006 0.00006 -1.15000 D28 -1.05215 0.00000 0.00000 -0.00034 -0.00034 -1.05249 D29 -3.10790 0.00000 0.00000 -0.00032 -0.00032 -3.10821 D30 1.06274 0.00000 0.00000 -0.00036 -0.00036 1.06238 D31 0.94547 0.00000 0.00000 0.00034 0.00034 0.94582 D32 -1.11114 0.00000 0.00000 0.00038 0.00038 -1.11076 D33 3.08628 0.00000 0.00000 0.00046 0.00046 3.08674 D34 3.07921 0.00000 0.00000 0.00037 0.00037 3.07959 D35 1.02260 0.00000 0.00000 0.00041 0.00041 1.02301 D36 -1.06317 0.00000 0.00000 0.00049 0.00049 -1.06268 D37 -1.16467 0.00000 0.00000 0.00032 0.00032 -1.16435 D38 3.06191 0.00000 0.00000 0.00035 0.00035 3.06226 D39 0.97613 0.00000 0.00000 0.00044 0.00044 0.97657 D40 0.90038 0.00000 0.00000 0.00047 0.00047 0.90085 D41 3.06066 0.00000 0.00000 0.00048 0.00048 3.06115 D42 -1.16402 0.00000 0.00000 0.00048 0.00048 -1.16354 D43 3.04459 0.00000 0.00000 0.00056 0.00056 3.04516 D44 -1.07831 0.00000 0.00000 0.00058 0.00058 -1.07773 D45 0.98020 0.00000 0.00000 0.00058 0.00058 0.98077 D46 -1.22466 0.00000 0.00000 0.00050 0.00050 -1.22416 D47 0.93563 0.00000 0.00000 0.00051 0.00051 0.93614 D48 2.99413 0.00000 0.00000 0.00051 0.00051 2.99464 D49 3.05151 0.00000 0.00000 0.00058 0.00058 3.05209 D50 0.92731 0.00000 0.00000 0.00059 0.00059 0.92790 D51 -1.11716 0.00000 0.00000 0.00061 0.00061 -1.11655 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.010164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5303 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,19) 1.428 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5112 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4485 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0919 -DE/DX = 0.0 ! ! R20 R(19,20) 0.958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7017 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4059 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2609 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7922 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0653 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5293 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4354 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1862 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6571 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1418 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.551 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7565 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3238 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5708 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9768 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1217 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8991 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.63 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9424 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9162 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5484 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.6862 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.5868 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1539 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.3579 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.303 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1113 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.0468 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0396 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9916 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2392 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8004 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7617 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8945 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7162 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7185 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.7179 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.533 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.6183 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8425 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9066 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.1787 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.561 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6899 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.2247 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.4947 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.8144 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.5619 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.096 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.4051 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.8474 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.4294 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.1202 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.6272 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.3913 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.4489 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.9613 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.7729 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.387 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.1254 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.7536 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.5937 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.8939 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.2835 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.0693 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.8905 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.1716 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -63.6634 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 176.8306 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 176.4259 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.5909 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.9151 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.7307 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.4343 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 55.9282 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.588 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.3631 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -66.6933 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.4423 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.7825 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.161 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.1677 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.6075 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.551 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 174.8385 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 53.1312 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -64.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE355\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\06-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M009\\0,2\H,-2.0146263557,-2.2612661365,-0.2804117954\C,-2.4816 417418,-1.3277534124,-0.5926500846\H,-2.4837651285,-1.2851848129,-1.68 24948136\H,-3.520932299,-1.3328675817,-0.2568264601\C,-1.73283164,-0.1 373441861,0.0015574642\C,-0.2670404476,-0.1882545297,-0.4352748366\H,- 0.2325456362,-0.1552286518,-1.527646608\H,0.1333358412,-1.1573923357,- 0.1329893553\C,0.6133393968,0.9166601297,0.1380199657\H,0.5330162551,0 .9285976531,1.2252126825\H,0.282104629,1.8948801903,-0.2157279683\C,2. 0646767243,0.7798027129,-0.2603178796\H,2.1945192758,0.6653447523,-1.3 371509903\H,2.6672120068,1.6182311266,0.0880443415\C,-2.4105802665,1.1 693745014,-0.4075965149\H,-2.3561600358,1.317529563,-1.4869738705\H,-1 .9466442696,2.0209795366,0.0872909629\H,-3.4655863022,1.1518472791,-0. 126545815\O,-1.7119643316,-0.2450874917,1.4253051035\H,-2.6144273026,- 0.2483619798,1.746584826\O,2.5980913857,-0.4142377626,0.3625896142\O,3 .8161242422,-0.6549405642,-0.0230709684\\Version=EM64L-G09RevD.01\Stat e=2-A\HF=-462.0454245\S2=0.754564\S2-1=0.\S2A=0.750014\RMSD=3.363e-09\ RMSF=9.339e-06\ZeroPoint=0.190732\Thermal=0.2018336\Dipole=-1.4325599, 0.7665855,-0.5405024\DipoleDeriv=0.0269392,0.0907962,-0.0301132,0.0420 057,-0.0870959,0.0194831,-0.0296745,0.0546707,0.0523117,-0.000181,-0.0 723073,-0.0783675,-0.060472,-0.071955,-0.0863616,0.0016775,-0.0253442, 0.0159132,0.0715699,-0.0079873,0.0211131,-0.0064746,0.0567867,0.033465 7,-0.0144373,-0.013469,-0.135749,-0.1648094,-0.0308917,0.0518154,0.011 4106,0.0471599,-0.0282429,0.0863294,-0.0062239,0.0320384,0.3958523,0.0 251687,0.0030141,-0.0088447,0.4329808,-0.0378417,-0.0215904,-0.0467179 ,0.7291276,-0.031105,-0.00808,0.048034,0.0190927,0.0268672,-0.0102369, 0.000427,-0.0214819,0.104749,0.0285068,-0.0184526,-0.0040753,-0.026920 9,0.0459198,0.0159402,0.0005766,-0.0173078,-0.1498224,0.0191523,0.0420 231,-0.0091559,0.0491663,-0.0925045,0.0139127,-0.0274395,0.0405339,0.0 515243,-0.0172726,-0.0005168,0.0019384,0.0390034,0.0663746,-0.0205541, 0.0629177,-0.0058256,0.0647702,0.0506306,-0.0031748,0.0005493,-0.02735 48,0.0594001,-0.0036052,-0.0154469,-0.034799,-0.0684271,0.0107467,0.05 86078,-0.0206143,0.023237,-0.1014504,0.0346366,-0.0270516,0.0565357,0. 0420061,0.5459594,-0.1103115,0.0371778,-0.2127327,0.4138502,-0.0162389 ,0.0543569,-0.0480724,0.3328134,0.0106911,0.0240881,0.011712,0.0837821 ,0.0186166,-0.0593028,-0.0074045,0.0245602,-0.0943038,-0.0938266,-0.07 64372,-0.0285859,0.0152607,-0.0574138,-0.0113513,-0.0800651,-0.045073, 0.0438227,0.0055225,0.0571217,-0.0548747,0.0671096,-0.112937,0.0729895 ,0.0158469,0.0100435,0.0247369,0.0736798,0.001607,0.032797,0.0081645,0 .0485873,0.0051559,-0.0010419,0.0495633,-0.1319488,0.0438985,-0.081593 1,-0.0458967,-0.0605841,-0.0782698,-0.0420934,-0.0479787,-0.0707262,0. 0251542,-0.1695202,0.0224444,0.0476834,-0.0315799,0.0563933,0.0216263, 0.0706085,0.0053192,0.0450268,-0.3736136,-0.0198572,0.0347086,-0.03147 03,-0.5578756,0.0405627,0.023332,0.0377415,-0.9559394,0.0810427,0.0017 768,0.021792,0.0085009,0.3139173,0.0006025,-0.0231017,-0.0001893,0.302 6839,-0.572249,0.0902065,0.0972316,0.1083641,-0.2171299,0.0140139,0.08 57811,0.0422175,-0.1878927,0.0583856,0.0157692,-0.1378831,-0.0086635,- 0.2102218,0.0434396,-0.1066213,0.0140447,-0.1425953\Polar=107.6633399, -2.5912218,84.9243969,-0.8222369,0.1815998,78.4408866\PG=C01 [X(C6H13O 3)]\NImag=0\\0.10546232,-0.10759274,0.26383000,0.03831644,-0.07239360, 0.07158502,-0.09945813,0.09934398,-0.03428090,0.55543301,0.10135172,-0 .24150289,0.06847422,-0.04548720,0.51971301,-0.03458321,0.06617595,-0. 07045070,-0.01857233,-0.03711823,0.56794243,-0.00037296,-0.00070238,-0 .01437569,-0.04691567,-0.00089100,0.00145203,0.04733184,-0.00164941,0. 00032246,0.02755494,-0.00072928,-0.04944935,0.01334455,0.00202351,0.04 947655,0.00059932,-0.00046538,-0.00735438,-0.00003810,0.01105672,-0.31 276418,-0.00029570,-0.01263818,0.34009083,-0.01199286,-0.00097719,0.00 451420,-0.28288653,0.00140951,0.07819759,0.00113614,0.00009265,-0.0006 4662,0.30841274,0.02569293,0.00101658,-0.01012331,0.00264447,-0.047664 25,-0.00144553,-0.00127422,-0.00107882,0.00050246,0.00062430,0.0502380 4,-0.00972036,-0.00069502,0.00260917,0.07848628,-0.00025919,-0.0729330 6,0.03132103,-0.00046759,-0.00862041,-0.08521838,0.00249897,0.07554384 ,0.00610173,0.01250960,0.00563651,-0.10670975,-0.04144944,-0.01166797, -0.00004514,0.00344936,0.00236703,-0.01741697,-0.02582119,-0.01308440, 0.53570482,-0.01463616,-0.02380342,-0.01169270,-0.04273593,-0.14899797 ,-0.02317312,0.00405446,0.00398519,0.00458067,0.00158643,-0.00093043,- 0.00040160,-0.00328973,0.50840487,0.00524153,0.00978016,0.00220393,-0. 01978938,-0.03071963,-0.08288218,-0.01404586,-0.02289860,-0.01197561,0 .00737837,0.00937575,0.00172520,-0.00917683,0.00557727,0.47656639,0.00 109027,0.00173853,0.00053387,-0.02524815,-0.00560177,0.00210019,0.0001 8487,0.00059110,0.00073480,-0.00069716,-0.00142350,-0.00099618,-0.1734 0180,0.00336567,0.02752483,0.48307834,-0.00117393,0.00051525,0.0002020 1,-0.02875705,-0.00177215,0.00676009,0.00032909,0.00053973,0.00055977, -0.00369828,-0.00411985,-0.00156016,0.00812417,-0.08164941,-0.00377658 ,-0.02982985,0.55535441,0.00036631,0.00033449,-0.00005554,-0.01173144, 0.00083420,0.00652153,-0.00041571,-0.00004098,-0.00022048,-0.00250491, -0.00247564,-0.00112793,0.01727104,-0.00274456,-0.07830900,0.01007863, -0.03166481,0.58565009,-0.00005082,-0.00003014,-0.00008394,0.00067600, 0.00001207,0.00047310,-0.00071776,-0.00045571,-0.00032632,0.00029145,0 .00022758,-0.00021197,0.00220939,-0.00207987,0.02955695,-0.04990874,0. 00086339,0.00638634,0.05575464,0.00003206,-0.00000398,0.00017804,-0.00 041273,-0.00014873,0.00037344,-0.00058450,0.00009168,-0.00004918,0.000 12384,-0.00016168,-0.00010947,0.00111812,-0.00172109,-0.00241257,-0.00 003791,-0.04848681,0.01220050,0.00366617,0.05148670,0.00007818,-0.0000 9892,-0.00002077,-0.00080659,-0.00009623,-0.00004645,0.00012002,0.0001 7318,0.00073012,0.00004519,-0.00004130,0.00042487,-0.00314533,0.001186 04,-0.01110911,0.00976687,0.01149730,-0.30294343,-0.00821014,-0.010114 40,0.33187132,-0.00058128,-0.00116817,0.00006331,0.00079832,0.00169672 ,-0.00037169,-0.00003725,-0.00007294,0.00004570,0.00051158,-0.00024628 ,0.00015677,-0.01571557,0.02989716,-0.01051031,-0.08224562,0.08457546, -0.02662493,0.00016865,-0.00234932,0.00064277,0.09670330,-0.00019896,0 .00047357,0.00020400,-0.00131615,0.00088929,-0.00016029,0.00001052,-0. 00000347,-0.00011715,-0.00009311,0.00018577,-0.00018594,0.00166617,-0. 00376988,0.00142003,0.08521616,-0.25393559,0.06619653,-0.00025873,0.00 001910,0.00003221,-0.08941852,0.27838249,-0.00028699,-0.00004415,0.000 30172,-0.00059842,-0.00013105,-0.00015147,-0.00007236,0.00015707,-0.00 003077,0.00003321,-0.00020548,-0.00011755,0.00525385,-0.00915152,0.001 70547,-0.02841007,0.06765682,-0.07143425,-0.01234550,0.02853048,-0.008 50606,0.03123182,-0.07142243,0.07239198,0.00007638,-0.00025635,0.00016 741,-0.00467021,0.00132018,0.00255853,0.00010519,0.00021293,-0.0001889 2,-0.00059431,-0.00151105,-0.00064520,-0.02101649,-0.02393669,-0.01171 195,-0.11117564,-0.04261277,-0.02373679,-0.00094356,-0.00040871,0.0002 0326,0.00632125,0.00687680,0.00496518,0.48821760,0.00015864,0.00034771 ,-0.00007088,0.00179370,0.00014645,-0.00051252,0.00003177,-0.00009243, -0.00017245,0.00054953,0.00085485,-0.00011584,-0.00449909,0.00307508,0 .00494948,-0.04005358,-0.14467544,-0.03479482,0.00020231,-0.00055268,- 0.00002871,-0.01913466,-0.02299159,-0.01311281,-0.02917238,0.55140199, -0.00004237,-0.00023548,-0.00005526,0.00250669,-0.00014229,-0.00102837 ,0.00025006,0.00008225,0.00033430,0.00078676,0.00048297,0.00073257,0.0 0207675,0.00922474,0.00615513,-0.02107475,-0.03329534,-0.10082378,-0.0 1996514,-0.02711669,-0.01300434,0.00578802,0.00696636,0.00406695,-0.00 355888,-0.03048292,0.58833843,0.00002254,0.00000610,-0.00003079,0.0000 8322,0.00001016,0.00030483,0.00013388,0.00011853,0.00017840,-0.0000890 2,-0.00001318,0.00008415,0.00058662,0.00017777,-0.00204211,0.00064922, 0.00013245,-0.02011389,-0.00216996,-0.00335186,-0.00140506,0.00056417, 0.00031434,0.00068494,-0.04979379,0.00086653,0.01761081,0.05702590,0.0 0001212,-0.00004450,-0.00003698,0.00013037,0.00000202,0.00008732,0.000 09865,0.00006916,0.00014501,-0.00005076,0.00000100,0.00010936,0.000499 19,0.00087073,-0.00072002,0.00117643,0.00013805,-0.02577695,-0.0031556 6,-0.00318024,-0.00210566,0.00082934,0.00056524,0.00012983,-0.00027969 ,-0.04946702,0.00039383,0.00237518,0.05129897,0.00002026,0.00002512,-0 .00001174,-0.00015909,0.00006626,-0.00005017,0.00000150,0.00000052,0.0 0012305,-0.00008788,-0.00004186,0.00005495,0.00075722,-0.00034863,-0.0 0137481,-0.00108900,-0.00079720,-0.01231149,-0.00099013,-0.00195272,0. 00048129,0.00007514,-0.00014824,0.00046473,0.01812818,-0.00133321,-0.3 1280962,-0.02128182,0.00263440,0.33980958,0.00008005,0.00018689,0.0000 0811,0.00000342,0.00018609,-0.00015754,0.00001479,-0.00002530,-0.00001 733,-0.00007889,0.00008735,-0.00000275,0.00096371,-0.00042385,0.000699 79,0.00698887,-0.01851635,0.00699733,0.00069328,0.00086896,0.00014546, -0.00231727,-0.00308445,-0.00163217,-0.07287841,0.07194992,-0.02581206 ,0.00052434,-0.00333855,0.00077346,0.08601524,0.00002095,0.00024693,-0 .00002917,-0.00013398,0.00007133,0.00004223,0.00002677,-0.00002532,-0. 00002260,-0.00017637,0.00004125,-0.00002158,0.00145467,-0.00050693,0.0 0014639,0.00690829,-0.02268567,0.00758904,0.00026277,0.00087421,-0.000 39813,-0.00328669,-0.00234147,-0.00256780,0.07246558,-0.25338646,0.077 82482,-0.00042782,0.00042398,-0.00004312,-0.07859225,0.27837336,0.0000 1105,0.00002573,-0.00002017,0.00022766,-0.00007804,-0.00002870,-0.0000 1307,-0.00001032,-0.00002264,0.00000727,0.00009101,-0.00000831,-0.0000 5935,0.00085904,0.00031447,0.00492107,-0.01341958,0.00409779,0.0007351 9,0.00009904,0.00063929,-0.00186157,-0.00229866,-0.00019176,-0.0270907 7,0.07813275,-0.07692798,-0.01161806,0.02894294,-0.00919303,0.03016064 ,-0.08343212,0.07897285,-0.00004424,0.00000919,-0.00000567,-0.00040669 ,0.00008574,0.00013928,-0.00003543,-0.00002836,0.00000178,0.00002128,- 0.00013319,-0.00008284,-0.00040319,-0.00243571,-0.00133763,-0.02685813 ,-0.00304138,0.00368473,0.00146367,0.00121866,0.00072817,0.00113634,0. 00116837,0.00034226,-0.19429842,-0.00441920,0.03995658,-0.00435548,0.0 0177865,0.00163068,-0.00828881,0.00092371,0.00331608,0.52484442,0.0000 2157,-0.00004591,0.00006412,-0.00175383,0.00045167,0.00079543,0.000045 30,0.00005964,-0.00003819,-0.00046621,-0.00053722,-0.00019771,-0.00106 344,-0.00565595,-0.00311209,-0.02767503,0.00539954,0.00919697,0.000372 63,0.00075943,0.00030579,-0.00042737,-0.00090647,0.00090280,0.00441756 ,-0.07922919,-0.00483083,-0.00019505,-0.00151418,-0.00003130,0.0295173 6,-0.00519815,-0.00864228,0.07943267,0.48304279,0.00003299,-0.00002755 ,0.00001958,-0.00085829,0.00010976,0.00059296,-0.00001315,0.00006058,- 0.00001188,-0.00023349,-0.00029054,-0.00010857,-0.00138647,-0.00261420 ,-0.00271273,-0.01293437,0.00323366,0.00355023,-0.00186814,-0.00021915 ,0.00037709,0.00061824,0.00009004,0.00054032,0.03583323,-0.00022126,-0 .09865840,0.03681780,-0.00402537,-0.00822544,-0.01397224,0.00194905,0. 00191129,-0.02627305,0.06278704,0.58207168,-0.00000800,-0.00000217,0.0 0000853,0.00003057,-0.00003701,-0.00005546,-0.00002316,-0.00001525,-0. 00004033,0.00003853,0.00002072,-0.00000638,-0.00010899,0.00029795,0.00 038175,0.00236955,0.00066638,0.00137107,-0.00038832,-0.00023744,-0.000 94269,-0.00004741,-0.00018806,-0.00004808,-0.00312972,0.00266400,0.032 65007,-0.00594258,0.00070309,0.00097106,0.00091582,0.00014626,-0.00069 789,-0.05345071,0.00111646,0.03318161,0.05723903,-0.00000926,-0.000005 59,0.00000343,0.00002704,-0.00001793,-0.00001044,-0.00001504,0.0000007 4,0.00000255,0.00002759,0.00000950,-0.00001134,-0.00011265,-0.00007140 ,-0.00009799,-0.00044109,-0.00007283,0.00110043,0.00005026,0.00030216, 0.00007228,0.00012773,0.00004827,0.00008053,-0.00023840,0.00076817,-0. 00453619,0.00108932,0.00065539,0.00053272,-0.00018448,0.00001383,0.000 11524,0.00271391,-0.05300544,-0.04266458,-0.00726584,0.06082785,-0.000 00182,-0.00000146,-0.00000792,0.00002527,0.00000441,-0.00002468,0.0000 0538,-0.00000169,0.00001525,-0.00000220,0.00000979,0.00000548,0.000194 06,-0.00003258,0.00003817,-0.00099178,0.00000402,0.00099133,0.00072514 ,0.00054833,0.00025020,0.00006337,0.00004178,-0.00006962,0.00132217,-0 .00170585,-0.00554499,0.00073712,-0.00053657,0.00098977,0.00067116,-0. 00027675,-0.00005738,0.02807232,-0.03508280,-0.30497640,-0.03254447,0. 03086563,0.33121812,0.00003634,0.00001146,0.00001009,-0.00064698,0.000 19315,0.00035350,0.00002859,0.00002561,-0.00001061,-0.00020299,-0.0001 9512,-0.00006805,0.00006513,-0.00172624,-0.00142628,-0.00537338,0.0026 8842,0.00343352,0.00018558,0.00028981,-0.00004358,0.00023400,0.0000693 9,0.00013226,-0.01595347,-0.02378939,-0.01217734,0.00116835,-0.0000791 3,0.00055737,0.00062349,0.00032102,-0.00047558,-0.13325083,-0.11727171 ,-0.05022304,0.00326304,0.00315469,0.00219301,0.14275188,-0.00000296,0 .00000027,-0.00000607,0.00013726,-0.00002760,-0.00005432,-0.00000537,- 0.00000739,-0.00000022,0.00004892,0.00003539,0.00001167,0.00017883,0.0 0033728,0.00020167,0.00136883,0.00049999,-0.00070182,-0.00000186,-0.00 007388,0.00001130,0.00017473,0.00012218,0.00001252,0.00318261,0.005829 29,0.00190718,-0.00035925,-0.00002410,0.00010350,-0.00053785,0.0006850 0,0.00010481,-0.11157038,-0.19704992,-0.07114315,-0.00279182,-0.000437 43,-0.00181496,0.11890048,0.22439939,0.00000108,0.00000361,-0.00000435 ,0.00010908,0.00000135,-0.00007128,0.00000524,-0.00001054,0.00000029,0 .00001193,0.00003495,0.00001452,0.00040088,0.00022531,0.00037859,0.000 95087,-0.00058837,-0.00006161,0.00030902,0.00018096,0.00038418,-0.0000 4011,-0.00002706,-0.00010430,0.00640691,0.00784476,0.00333536,-0.00045 622,0.00051558,0.00043967,-0.00086306,-0.00011042,0.00034648,-0.051643 20,-0.07400401,-0.08368880,-0.01771065,-0.02404635,-0.00846175,0.05497 930,0.07014277,0.08355373,-0.00136953,-0.00391398,-0.00104963,0.007024 39,-0.01374911,0.00393426,0.00016111,0.00034640,0.00027601,0.00048581, -0.00125534,0.00001740,-0.10301045,0.04158389,-0.01144405,-0.01957532, 0.03064291,-0.00742028,0.00091239,-0.00005505,-0.00054484,-0.00575449, 0.00003774,0.00143402,-0.00000055,0.00051915,0.00012623,-0.00016952,-0 .00000442,-0.00018501,-0.00160924,0.00025448,-0.00011297,0.00056776,0. 00059622,-0.00002648,0.00006623,0.00001118,-0.00001474,-0.00000098,-0. 00001845,-0.00004964,0.55590843,-0.00199398,-0.00337926,-0.00180811,0. 01145705,-0.03372991,0.00401324,0.00048240,0.00036845,0.00057193,0.001 15923,0.00141434,0.00072581,0.03685796,-0.15913054,0.01959506,0.006563 08,-0.00180924,-0.00132335,-0.00005098,-0.00010471,0.00016464,-0.00144 085,0.00113795,0.00020966,-0.00001356,0.00125326,-0.00009405,-0.000124 03,0.00014784,-0.00012414,-0.00014742,-0.00020106,0.00051105,-0.000414 98,-0.00047324,-0.00019670,0.00010713,-0.00000336,-0.00004095,-0.00016 081,0.00000389,0.00004206,0.04574346,0.50629829,-0.00118409,-0.0033130 7,-0.00093013,0.00571238,-0.01059213,0.00748593,0.00019740,0.00024526, 0.00013549,-0.00010322,0.00051676,-0.00010379,-0.00522026,0.01244258,- 0.07657199,0.00223119,-0.00753791,0.00466018,0.00018969,-0.00045718,-0 .00004788,0.00263124,-0.00048902,-0.00054389,0.00032545,0.00051662,-0. 00062373,0.00013732,0.00017359,0.00004111,-0.00004786,-0.00036348,0.00 059741,-0.00025065,-0.00028827,0.00036904,0.00000068,-0.00003592,-0.00 003083,0.00005430,-0.00000072,0.00001222,-0.01170526,0.03031133,0.5783 1608,-0.00014972,-0.00008122,-0.00003425,-0.00001448,-0.00044428,0.000 20224,0.00033522,-0.00007439,0.00004604,0.00005430,-0.00000350,0.00013 952,0.00023686,-0.00117829,-0.01339359,0.00022547,-0.00026327,-0.00056 442,-0.00043278,0.00041702,0.00019398,0.00019606,-0.00012080,0.0001536 6,-0.00004884,0.00007118,0.00001628,0.00018258,-0.00001193,0.00011313, 0.00001251,-0.00017557,-0.00009988,-0.00010887,-0.00001030,0.00004192, -0.00004291,0.00000464,0.00002100,0.00001184,-0.00000216,0.00001035,-0 .04752810,-0.00153536,0.01504075,0.04772736,0.00008898,0.00032528,-0.0 0026126,-0.00039188,0.00045502,-0.00019022,-0.00005875,-0.00094346,-0. 00036653,0.00010109,-0.00006922,-0.00002035,-0.00501967,0.00069838,0.0 2528945,-0.00054491,0.00111687,0.00014962,0.00048044,-0.00009248,-0.00 037968,-0.00032482,0.00003658,-0.00017802,0.00011790,0.00012990,-0.000 07568,-0.00006109,-0.00015976,0.00001418,0.00007613,-0.00010877,-0.000 03212,0.00001013,0.00004292,0.00004882,0.00000810,0.00001396,0.0000023 0,-0.00000055,-0.00000364,-0.00001151,-0.00135168,-0.05351937,0.032636 09,0.00019710,0.05389062,-0.00006712,0.00009285,0.00028396,0.00011156, -0.00041743,-0.00010572,0.00009248,0.00007172,0.00066768,-0.00016287,- 0.00001726,0.00001999,0.00184784,-0.00244008,-0.00880111,0.00061603,-0 .00036443,-0.00010084,-0.00032920,0.00006883,0.00058098,0.00001029,0.0 0000929,0.00029757,-0.00025353,0.00001247,-0.00000056,0.00019444,-0.00 002454,0.00013039,-0.00009652,-0.00005827,-0.00025910,-0.00002290,0.00 000682,-0.00001281,-0.00005402,0.00002170,0.00003273,-0.00001213,-0.00 000340,-0.00000119,0.01396183,0.03471705,-0.30760764,-0.01540974,-0.03 798134,0.33423311,0.00068239,0.00074241,0.00003060,-0.00106147,0.00188 872,-0.00083024,-0.00019112,-0.00005184,-0.00007061,0.00035584,0.00033 233,-0.00016156,0.00707852,0.01195254,0.00771438,0.00051087,-0.0002368 2,0.00057935,-0.00011546,0.00002373,-0.00001737,0.00011354,-0.00015306 ,-0.00013896,-0.00150811,0.00040445,0.00011006,0.00005816,-0.00006400, -0.00011810,-0.00296651,0.00038948,0.00014992,-0.00018691,0.00004396,0 .00002854,0.00003794,-0.00002455,-0.00001199,0.00002389,-0.00000092,-0 .00000391,-0.09854072,-0.09157477,-0.05438553,0.00036585,0.00300340,0. 00157919,0.10764425,-0.00085974,-0.00162351,-0.00071158,0.00404982,-0. 00439889,0.00281818,0.00011054,0.00035456,-0.00005145,0.00007024,0.000 29958,0.00013306,-0.01417820,-0.02237198,-0.01502159,-0.00099959,0.000 18806,-0.00003114,-0.00000056,0.00000877,0.00010430,0.00002012,0.00008 908,0.00008389,-0.00029150,-0.00024039,0.00022212,0.00018893,-0.000099 09,0.00011765,0.00025348,0.00093427,-0.00027173,0.00037517,0.00036846, -0.00009916,-0.00009121,0.00002162,0.00003776,0.00004628,-0.00000568,- 0.00001991,-0.08994952,-0.20928006,-0.09509638,0.00324170,0.00466849,0 .00270549,0.09847851,0.22802460,-0.00001588,0.00041662,0.00060195,-0.0 0052540,0.00149841,-0.00037885,0.00001568,0.00021542,0.00031962,-0.000 19001,-0.00008220,-0.00006176,0.00446205,0.00774573,0.00222730,0.00001 909,-0.00073388,-0.00014640,-0.00003093,-0.00006529,0.00007289,0.00012 168,0.00007407,0.00002473,-0.00048194,-0.00064613,0.00059958,-0.000093 36,0.00006663,-0.00013802,0.00020554,0.00048895,0.00003646,0.00020590, 0.00020640,-0.00023290,0.00001085,-0.00001674,-0.00000450,0.00001799,0 .00000334,-0.00000036,-0.05359303,-0.09744963,-0.10455974,-0.01416083, -0.02491483,-0.01236023,0.05941535,0.10501358,0.10859305,0.00034445,-0 .00009003,-0.00023286,0.00064842,-0.00132795,-0.00015871,-0.00000434,0 .00000888,-0.00014440,0.00085733,0.00052519,0.00009963,-0.01627074,-0. 00154273,0.00603433,0.00038018,0.00291403,-0.00175288,0.00022107,-0.00 013181,0.00003892,-0.00099750,0.00019939,0.00022978,0.00032287,0.00019 186,0.00037044,-0.00005757,-0.00003475,-0.00005038,0.00016433,0.000184 69,-0.00005741,0.00025857,-0.00000925,-0.00010901,0.00001083,0.0000243 1,-0.00000419,-0.00007666,0.00001422,-0.00001890,-0.29131610,-0.007186 32,0.06645990,-0.00043825,-0.00009530,-0.00026885,-0.01254259,0.000253 16,0.00397189,0.31709001,-0.00026560,0.00034821,0.00011877,0.00132077, 0.00152221,-0.00028840,-0.00004672,-0.00006156,-0.00003956,-0.00052848 ,-0.00067727,0.00022013,0.02932983,-0.00035119,-0.00859787,0.00153233, -0.00544128,0.00225747,-0.00022705,0.00002780,-0.00000120,0.00183966,0 .00001182,-0.00038681,-0.00059723,-0.00070689,0.00009441,0.00005816,0. 00003162,0.00004002,0.00005560,0.00054390,-0.00015493,0.00019193,0.000 19420,-0.00009380,-0.00004226,-0.00001051,0.00001370,0.00006813,-0.000 00092,0.00000027,-0.00848009,-0.04695454,0.00280627,-0.00425915,-0.001 17153,0.00058891,-0.02394863,-0.00028434,0.00809534,0.00584982,0.05150 097,-0.00019124,-0.00007543,-0.00009447,0.00013124,-0.00049924,-0.0001 3248,0.00017705,0.00000753,-0.00004367,0.00005744,-0.00027418,0.000202 79,-0.00900158,0.00019673,0.00026938,-0.00061504,0.00098799,-0.0002712 3,-0.00023525,0.00013490,0.00034937,-0.00023731,0.00003891,0.00050005, -0.00009471,0.00000452,0.00017656,0.00005888,-0.00004387,0.00003331,-0 .00001735,0.00008265,-0.00019375,0.00004038,0.00009443,-0.00006478,-0. 00002444,0.00000909,0.00001614,0.00000551,-0.00000295,-0.00000109,0.06 625542,0.00181768,-0.06514145,0.03158039,0.00082698,-0.00696456,-0.015 13198,0.00037476,0.00391930,-0.07252019,-0.00340724,0.06623492,0.00025 841,0.00023229,0.00059813,0.00081690,0.00010586,-0.02145137,-0.0006837 4,-0.00332641,-0.00202123,0.00242694,0.00134921,-0.00046308,-0.0973805 2,-0.00010801,0.01509327,-0.00366154,-0.00301374,0.04414239,-0.0076695 5,-0.00019734,0.00326153,0.00223208,-0.00058144,-0.00025982,0.00006039 ,-0.00025663,-0.00019779,-0.00103864,-0.00032495,0.00144837,-0.0002204 2,-0.00034992,0.00028214,0.00069371,0.00004787,0.00093298,-0.00017097, 0.00013068,-0.00009944,-0.00002556,-0.00003005,-0.00016575,0.00185862, 0.00258828,-0.01855999,-0.00026469,0.00324125,-0.00136729,0.00028336,- 0.00022083,0.00067250,0.00214011,-0.00131404,-0.00041358,0.58610244,0. 00067463,0.00333878,0.00065319,-0.00103775,0.00424904,-0.03147015,-0.0 0329720,-0.00356331,-0.00398965,0.00102853,0.00084268,0.00075165,0.003 51136,-0.06741476,0.00981462,-0.00040455,0.00198843,0.00023120,0.00008 416,0.00050380,-0.00011420,-0.00106500,0.00057863,-0.00030207,-0.00085 937,-0.00023133,-0.00032780,-0.00030443,-0.00036082,0.00097937,0.00028 973,0.00033782,-0.00022321,0.00058261,0.00004585,0.00050609,-0.0002257 7,0.00004964,0.00002016,0.00010415,0.00001331,-0.00003645,0.00082844,- 0.00217327,0.03866082,0.00386615,-0.00537342,0.00360007,-0.00084770,0. 00366940,-0.00028714,-0.00072889,0.00125296,-0.00078414,-0.00025128,0. 06390496,0.00165621,0.00044676,0.00144679,-0.00116489,-0.00158489,-0.0 4276808,-0.00407295,-0.00634399,-0.00204073,-0.00049942,0.00230330,0.0 0222034,-0.03207294,0.01032110,-0.19963738,0.00868716,0.00257313,-0.03 008158,0.00393495,0.00014271,0.00005240,-0.00108181,-0.00037261,0.0008 8233,-0.00130890,-0.00076084,-0.00072275,0.00099484,0.00051455,0.00052 533,-0.00000670,-0.00000257,-0.00012797,-0.00031195,0.00010458,0.00023 420,-0.00028027,-0.00000222,0.00022507,0.00026298,-0.00000980,0.000094 67,-0.00062569,0.00809462,-0.03662196,-0.00359500,0.00600728,-0.000512 55,0.00151647,-0.00028815,0.00147971,-0.00079096,-0.00221837,0.0015076 1,-0.14096321,-0.02188607,0.39438895,-0.00016691,0.00005585,0.00020286 ,0.00257045,0.00074457,-0.00197869,-0.00042659,-0.00046902,-0.00043949 ,-0.00054109,0.00039876,0.00035348,-0.00201650,0.00056254,-0.00442150, 0.00140558,-0.00042148,0.00064411,0.00000593,-0.00011307,0.00010817,0. 00025833,-0.00012419,-0.00018705,0.00030846,0.00019422,-0.00000346,0.0 0021210,0.00026287,0.00010482,-0.00004585,-0.00006608,0.00011660,0.000 05314,-0.00001243,0.00009723,-0.00005233,0.00000353,-0.00002521,-0.000 00523,0.00000499,-0.00000133,0.00223686,-0.00047788,-0.00188739,-0.000 40850,0.00053292,-0.00037905,-0.00015461,-0.00013864,0.00019104,-0.000 50656,-0.00039807,0.00023003,-0.48552745,-0.00168444,0.16937258,0.4828 1353,0.00031427,-0.00041604,-0.00029556,0.00169846,0.00022593,0.000056 57,-0.00033814,-0.00002335,0.00053303,-0.00084956,0.00025876,-0.000423 31,-0.00316936,-0.00139453,0.00135039,-0.00005178,-0.00026400,-0.00004 900,-0.00002137,0.00053393,-0.00014652,-0.00013396,0.00012734,0.000041 04,-0.00017509,0.00014082,0.00007589,0.00010155,0.00007123,0.00019186, -0.00006195,-0.00012486,0.00008123,-0.00004303,-0.00004398,0.00014334, -0.00005791,-0.00000049,-0.00001494,-0.00001941,-0.00000796,0.00000408 ,-0.00163828,0.00029613,-0.00010100,0.00040258,0.00008663,-0.00055825, -0.00032531,-0.00049380,0.00024498,0.00094440,0.00007861,0.00050758,0. 00221607,-0.00190833,0.00304229,0.00114004,0.00291056,-0.00023836,0.00 004360,-0.00003097,0.00118600,-0.00042684,0.00127857,-0.00035250,0.000 50016,0.00064035,-0.00137108,-0.00083066,-0.00048025,0.04435705,0.0000 6948,-0.01805406,-0.00148905,0.00065444,-0.00785290,0.00202430,-0.0000 6971,-0.00057421,-0.00028928,-0.00008913,0.00014895,-0.00075618,-0.000 33546,0.00001338,0.00024292,0.00027282,0.00026000,0.00005363,0.0000324 3,0.00005172,0.00021474,-0.00003170,0.00011150,-0.00011435,0.00002059, 0.00004774,-0.00001077,0.00000079,0.00002523,0.00080834,0.00032991,0.0 0118987,-0.00032447,-0.00055387,0.00044019,-0.00025063,-0.00008066,-0. 00001365,-0.00109670,0.00090631,-0.00032028,0.11958958,0.00422695,-0.0 9077736,-0.16208293,-0.00467329,0.11390854,0.00004782,0.00001163,-0.00 000058,-0.00000823,-0.00002844,0.00007798,0.00002249,0.00002312,-0.000 01363,-0.00008832,-0.00000100,0.00001213,0.00061359,0.00072032,-0.0002 6456,0.00057887,-0.00018442,-0.00003667,-0.00010172,0.00014650,-0.0001 5021,-0.00142823,0.00034272,-0.00057342,-0.01994465,0.03396015,-0.0154 9000,0.00218171,-0.00043731,-0.00064759,-0.00618030,0.00004849,0.00122 185,-0.05932382,0.01165033,-0.00257832,-0.00421210,0.00570896,-0.00175 019,0.00344239,-0.00560970,0.00589165,-0.00037104,0.00009418,0.0003056 7,0.00007968,-0.00001120,0.00000556,0.00008279,-0.00024751,-0.00015149 ,-0.00020155,-0.00006549,-0.00003499,-0.00023310,-0.00015118,0.0002744 9,-0.00000806,0.00004738,-0.00007439,0.48826384,0.00001243,0.00001910, -0.00001716,0.00002579,0.00001352,0.00002733,0.00000417,-0.00000787,-0 .00000047,-0.00000808,-0.00000631,0.00000438,-0.00013699,0.00020693,-0 .00035006,-0.00139315,-0.00003312,-0.00022881,0.00007892,-0.00016249,- 0.00000953,-0.00038971,0.00077936,-0.00039283,0.00994549,-0.00546421,- 0.00016218,-0.00052475,0.00072191,0.00014535,-0.00074922,0.00200645,0. 00010646,-0.01454612,-0.13956327,0.07072482,0.00547913,-0.01185266,0.0 1034670,0.01737796,-0.03757835,0.02083321,-0.00009555,-0.00010692,0.00 003655,-0.00002451,-0.00001920,-0.00002478,0.00000142,0.00005941,0.000 05494,-0.00000004,0.00007664,-0.00000761,0.00003754,0.00008751,0.00003 377,0.00000623,-0.00002528,0.00001623,-0.10294150,0.24456727,0.0000037 3,0.00001265,-0.00000634,0.00006777,0.00000760,-0.00002820,0.00000578, -0.00000215,0.00001687,0.00001091,0.00002111,0.00000576,0.00008322,0.0 0019419,-0.00006285,-0.00072366,-0.00072752,0.00021095,0.00020476,0.00 018488,-0.00002543,-0.00037517,0.00039060,-0.00004325,0.00135443,-0.00 972513,0.00626472,-0.00048829,-0.00099671,0.00060522,0.00336709,-0.001 04271,-0.00023838,0.01672108,0.05862970,-0.09981823,-0.01481620,0.0387 1153,-0.01710905,0.00381510,0.00123000,0.00344310,-0.00002431,-0.00008 184,-0.00005359,0.00001148,-0.00000512,0.00003133,-0.00001771,0.000097 10,0.00004077,0.00003147,0.00006391,0.00002268,-0.00001169,0.00003129, 0.00011779,-0.00001640,-0.00001328,-0.00000283,-0.13038040,-0.09969960 ,0.17390059,-0.00000825,-0.00003354,0.00000425,-0.00005840,0.00001170, 0.00003367,-0.00000097,0.00000582,0.00000422,-0.00000382,-0.00002528,- 0.00000925,-0.00006427,-0.00010550,-0.00006114,0.00068340,0.00081304,- 0.00005290,-0.00008338,-0.00002511,-0.00006670,-0.00011301,-0.00036412 ,0.00009186,0.00054400,0.00776751,-0.00392696,0.00022378,-0.00008473,0 .00002783,-0.00241411,-0.00019847,0.00093707,-0.04802735,0.02162267,0. 00289152,0.00360568,-0.00478253,0.00141603,0.00370156,-0.00308010,0.00 187645,0.00002445,0.00006817,0.00005828,0.00000941,0.00000242,0.000003 99,0.00003010,-0.00011066,-0.00006669,-0.00002632,-0.00007345,-0.00001 868,0.00000322,-0.00011219,0.00007500,-0.00000472,0.00002040,-0.000025 89,-0.40321207,0.08784054,0.12117701,0.44519105,0.00000245,0.00004095, -0.00000634,0.00012708,-0.00002981,-0.00007112,-0.00000386,-0.00001182 ,-0.00000113,0.00002618,0.00004731,0.00001407,0.00004050,0.00019101,0. 00020672,-0.00000370,-0.00079496,-0.00025855,-0.00001877,0.00008119,-0 .00001257,0.00029736,0.00050178,0.00009034,0.00181376,-0.00690990,0.00 402485,-0.00007758,-0.00014744,-0.00003052,0.00219015,0.00002637,-0.00 050633,0.04814161,-0.00714158,-0.01805774,-0.00025450,0.00276654,-0.00 238602,-0.00000817,0.00329088,-0.00097428,-0.00005241,-0.00005465,-0.0 0007079,-0.00001563,-0.00000381,-0.00000542,-0.00003332,0.00011141,0.0 0007142,0.00003710,0.00007112,0.00001089,0.00002560,0.00016243,-0.0001 1458,-0.00000121,-0.00002733,0.00001761,0.05692396,-0.05371839,0.01271 949,-0.10915660,0.06154869,0.00000432,-0.00000749,-0.00000938,-0.00003 909,0.00001225,0.00002314,0.00001334,0.00000085,0.00001089,-0.00002280 ,-0.00000911,0.00000213,0.00010766,-0.00002390,-0.00009319,0.00015930, 0.00033656,0.00005835,0.00005723,-0.00007576,0.00006371,-0.00005619,-0 .00015330,-0.00013192,-0.00143699,0.00255822,0.00018280,-0.00051685,0. 00028083,0.00015592,-0.00045665,0.00021315,0.00030139,-0.01512608,-0.0 0683490,0.00873304,-0.00124038,-0.00011396,0.00245712,-0.00136755,0.00 000784,0.00036668,-0.00001757,0.00001474,0.00002928,0.00001147,-0.0000 0420,0.00000839,0.00001472,-0.00003615,-0.00001894,-0.00003094,-0.0000 1733,-0.00000435,-0.00004665,-0.00005452,0.00011515,0.00000156,0.00000 287,-0.00000951,0.14435713,-0.00143672,-0.06727161,-0.12436899,0.00533 999,0.05503092\\-0.00000160,0.00000255,-0.00000143,0.00000525,0.000005 23,0.00000227,0.00000040,0.00000143,0.00000260,0.00000185,-0.00000015, -0.00000097,-0.00000668,-0.00000814,0.00000225,0.00000559,-0.00000263, -0.00000725,-0.00000267,0.00000290,0.00000517,-0.00000209,0.00000327,0 .00000033,-0.00000992,0.00001543,0.00000173,0.00000182,-0.00000490,-0. 00000326,-0.00000298,-0.00000499,0.00000186,0.00000953,-0.00001481,0.0 0000398,-0.00000084,-0.00000070,0.00000658,-0.00000483,-0.00000150,-0. 00000121,-0.00000295,0.00000699,0.00000002,0.00000165,-0.00000242,0.00 000338,0.00000045,-0.00000553,-0.00000029,0.00000435,-0.00000251,-0.00 000053,-0.00000434,0.00000241,-0.00000425,0.00000622,-0.00000202,-0.00 000551,-0.00004092,0.00002263,0.00000630,0.00004270,-0.00001255,-0.000 01178\\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 6 days 15 hours 21 minutes 48.5 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 18:16:24 2018.