Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9427557/Gau-19954.inp" -scrdir="/scratch/9427557/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19968. 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 28-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=42-mha-14-ts18-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M018 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.77112 0.715 -0.01025 1 -3.20742 0.67354 -1.01663 1 -2.60583 1.76378 0.25887 1 -3.49648 0.29075 0.69296 6 -1.45318 -0.06679 0.04029 6 -0.36724 0.54899 -0.8897 1 -0.30028 0.05325 -1.86521 1 -0.56785 1.61146 -1.06799 6 0.94209 0.43142 -0.09116 1 0.35799 0.215 1.01474 6 1.83317 1.64771 0.03152 1 1.26257 2.47915 0.45634 1 2.19685 1.94489 -0.96326 1 2.69641 1.44804 0.67054 6 -1.68564 -1.55538 -0.26159 1 -0.74129 -2.10895 -0.23436 1 -2.13713 -1.69511 -1.25251 1 -2.35744 -1.98672 0.48905 8 -0.90619 0.08251 1.36119 8 1.57623 -0.74099 -0.51614 8 2.7589 -0.99181 0.29936 1 2.47993 -1.81241 0.74752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5332 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5567 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5366 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4374 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5381 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2693 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5128 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.399 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0924 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.095 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0958 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7486 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0981 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6488 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2367 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5137 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5157 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2255 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9444 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 107.724 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8004 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.0301 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7991 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.286 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 110.6717 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.681 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.7477 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 112.0496 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.3254 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 94.2229 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.8204 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 106.9896 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.725 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 109.2911 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 115.5582 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.5877 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.7919 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.4658 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5543 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8951 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4876 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.7575 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.2749 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8464 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2266 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2215 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4242 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 109.9901 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 99.7655 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 63.3239 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -62.547 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 177.2485 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.1893 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 176.9398 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 56.7353 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -176.9755 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 57.1536 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -63.051 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -97.0397 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 24.0968 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 140.5995 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 28.3639 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 149.5004 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -93.9969 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 146.7872 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -92.0764 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 24.4264 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 179.4451 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 59.0121 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -61.0622 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 53.3376 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -67.0954 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 172.8303 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -61.5921 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.9749 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 57.9007 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -15.9357 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -131.2065 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 95.7148 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -139.099 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 105.6303 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -27.4484 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 102.1763 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) -13.0944 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -146.1731 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 55.962 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -63.1821 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 176.5775 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -50.6903 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -169.8344 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 69.9252 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -174.7802 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 66.0757 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -54.1648 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -174.0717 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) -73.2053 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 51.1108 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 114.0671 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771118 0.714997 -0.010251 2 1 0 -3.207417 0.673539 -1.016628 3 1 0 -2.605832 1.763781 0.258870 4 1 0 -3.496483 0.290754 0.692958 5 6 0 -1.453179 -0.066791 0.040293 6 6 0 -0.367238 0.548987 -0.889695 7 1 0 -0.300283 0.053247 -1.865208 8 1 0 -0.567850 1.611464 -1.067993 9 6 0 0.942091 0.431416 -0.091162 10 1 0 0.357987 0.214995 1.014738 11 6 0 1.833167 1.647710 0.031517 12 1 0 1.262566 2.479151 0.456340 13 1 0 2.196848 1.944888 -0.963256 14 1 0 2.696409 1.448043 0.670538 15 6 0 -1.685635 -1.555378 -0.261589 16 1 0 -0.741287 -2.108954 -0.234362 17 1 0 -2.137133 -1.695109 -1.252512 18 1 0 -2.357442 -1.986722 0.489046 19 8 0 -0.906193 0.082510 1.361185 20 8 0 1.576225 -0.740993 -0.516137 21 8 0 2.758900 -0.991806 0.299362 22 1 0 2.479925 -1.812408 0.747516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097666 0.000000 3 H 1.095305 1.782534 0.000000 4 H 1.095737 1.775604 1.775247 0.000000 5 C 1.533203 2.177733 2.174254 2.174604 0.000000 6 C 2.565077 2.845741 2.793963 3.516198 1.556704 7 H 3.159716 3.091323 3.571161 4.100770 2.230361 8 H 2.603240 2.801724 2.436624 3.663620 2.197418 9 C 3.724901 4.258348 3.805979 4.509498 2.450063 10 H 3.330451 4.129021 3.428454 3.868620 2.075878 11 C 4.697993 5.239762 4.446333 5.539314 3.706705 12 H 4.427251 5.040895 3.938940 5.243436 3.745689 13 H 5.205914 5.552050 4.959045 6.155747 4.286801 14 H 5.558298 6.188824 5.327562 6.300137 4.462176 15 C 2.529041 2.802494 3.483455 2.756544 1.536574 16 H 3.484988 3.799474 4.326417 3.769566 2.180059 17 H 2.784557 2.609912 3.803666 3.094566 2.188734 18 H 2.778437 3.172775 3.765760 2.554582 2.169149 19 O 2.399755 3.361390 2.632592 2.683188 1.437442 20 O 4.612507 5.013444 4.936003 5.315899 3.153007 21 O 5.795700 6.332625 6.031190 6.397632 4.320229 22 H 5.876686 6.452751 6.236411 6.335907 4.360808 6 7 8 9 10 6 C 0.000000 7 H 1.096297 0.000000 8 H 1.095853 1.770645 0.000000 9 C 1.538122 2.198578 2.150961 0.000000 10 H 2.065034 2.958643 2.673026 1.269264 0.000000 11 C 2.626329 3.269784 2.641045 1.512758 2.279375 12 H 2.862447 3.703659 2.535132 2.143754 2.501294 13 H 2.920357 3.259983 2.786700 2.150712 3.207242 14 H 3.553669 4.166008 3.701970 2.165952 2.665914 15 C 2.561453 2.660539 3.453783 3.298688 2.989920 16 H 2.762974 2.743949 3.816613 3.050860 2.858215 17 H 2.880995 2.608862 3.664713 3.918222 3.874860 18 H 3.505946 3.733080 4.309751 4.131701 3.535175 19 O 2.361045 3.282925 2.890170 2.376384 1.317471 20 O 2.362338 2.443786 3.230427 1.399026 2.177520 21 O 3.682477 3.890514 4.440038 2.340698 2.780740 22 H 4.045118 4.246946 4.930305 2.846587 2.946929 11 12 13 14 15 11 C 0.000000 12 H 1.094237 0.000000 13 H 1.100069 1.781452 0.000000 14 H 1.092429 1.779036 1.779241 0.000000 15 C 4.767353 5.048241 5.274265 5.393673 0.000000 16 H 4.561911 5.054028 5.059403 5.028800 1.094980 17 H 5.346630 5.648236 5.667154 6.077882 1.097863 18 H 5.565935 5.748874 6.189370 6.113261 1.095826 19 O 3.423735 3.356508 4.301202 3.914130 2.433845 20 O 2.464112 3.378375 2.792677 2.730364 3.371609 21 O 2.809941 3.783015 3.245655 2.468712 4.515105 22 H 3.592126 4.470372 4.138133 3.268537 4.293745 16 17 18 19 20 16 H 0.000000 17 H 1.776593 0.000000 18 H 1.774885 1.779494 0.000000 19 O 2.715783 3.392131 2.673663 0.000000 20 O 2.705841 3.904051 4.246878 3.219456 0.000000 21 O 3.712707 5.184022 5.215630 3.964156 1.458309 22 H 3.380567 5.033001 4.847403 3.928498 1.887173 21 22 21 O 0.000000 22 H 0.975734 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 6 0 -2.771118 0.714997 -0.010251 2 1 0 -3.207417 0.673539 -1.016628 3 1 0 -2.605832 1.763781 0.258870 4 1 0 -3.496483 0.290754 0.692958 5 6 0 -1.453179 -0.066791 0.040293 6 6 0 -0.367238 0.548987 -0.889695 7 1 0 -0.300283 0.053247 -1.865208 8 1 0 -0.567850 1.611464 -1.067993 9 6 0 0.942091 0.431416 -0.091162 10 1 0 0.357987 0.214995 1.014738 11 6 0 1.833167 1.647710 0.031517 12 1 0 1.262566 2.479151 0.456340 13 1 0 2.196848 1.944888 -0.963256 14 1 0 2.696409 1.448043 0.670538 15 6 0 -1.685635 -1.555378 -0.261589 16 1 0 -0.741287 -2.108954 -0.234362 17 1 0 -2.137133 -1.695109 -1.252512 18 1 0 -2.357442 -1.986722 0.489046 19 8 0 -0.906193 0.082510 1.361185 20 8 0 1.576225 -0.740993 -0.516137 21 8 0 2.758900 -0.991806 0.299362 22 1 0 2.479925 -1.812408 0.747516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6862074 1.0176963 0.8854377 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 504.0508595789 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 = 504.0370229626 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.20D-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) = -461.988385567 A.U. after 20 cycles NFock= 20 Conv=0.45D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.11581986D+03 **** Warning!!: The largest beta MO coefficient is 0.11763728D+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 nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.77D-01 1.67D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.21D-02 2.74D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.39D-04 3.92D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-05 3.44D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-07 4.54D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.83D-09 3.47D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.70D-11 2.63D-07. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-13 2.67D-08. 19 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.05D-14 6.67D-09. 18 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.12D-14 9.26D-09. 10 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 8.34D-15 4.45D-09. 10 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.35D-14 6.27D-09. 9 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 4.69D-09. 9 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.09D-14 5.31D-09. 9 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-14 7.84D-09. 4 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 5.56D-15 3.80D-09. 4 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 2.39D-14 7.88D-09. 4 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 8.28D-15 4.60D-09. 4 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-14 5.85D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 6.51D-15 5.14D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 2.89D-15 3.24D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 5.17D-15 4.62D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 2.11D-15 3.28D-09. 3 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-14 7.56D-09. 3 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 2.42D-15 4.22D-09. 3 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 9.62D-15 5.10D-09. 3 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 2.93D-15 3.03D-09. 3 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-14 6.04D-09. 3 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 5.05D-15 3.48D-09. 3 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 7.98D-15 6.03D-09. 3 vectors produced by pass 30 Test12= 7.16D-14 1.45D-09 XBig12= 3.77D-15 3.19D-09. 3 vectors produced by pass 31 Test12= 7.16D-14 1.45D-09 XBig12= 6.78D-15 4.59D-09. 3 vectors produced by pass 32 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-14 6.95D-09. 3 vectors produced by pass 33 Test12= 7.16D-14 1.45D-09 XBig12= 5.86D-15 3.96D-09. 3 vectors produced by pass 34 Test12= 7.16D-14 1.45D-09 XBig12= 5.67D-15 3.32D-09. 3 vectors produced by pass 35 Test12= 7.16D-14 1.45D-09 XBig12= 7.26D-15 3.98D-09. 2 vectors produced by pass 36 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 644 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.34568 -19.32883 -19.25417 -10.37350 -10.34484 Alpha occ. eigenvalues -- -10.30014 -10.29303 -10.27564 -10.27031 -1.24724 Alpha occ. eigenvalues -- -1.10224 -1.04633 -0.88804 -0.86522 -0.80389 Alpha occ. eigenvalues -- -0.78543 -0.70221 -0.63697 -0.63497 -0.61663 Alpha occ. eigenvalues -- -0.57608 -0.55159 -0.53491 -0.52764 -0.51039 Alpha occ. eigenvalues -- -0.49893 -0.48647 -0.48359 -0.45789 -0.45244 Alpha occ. eigenvalues -- -0.44385 -0.43164 -0.42364 -0.40914 -0.39151 Alpha occ. eigenvalues -- -0.35019 -0.31914 Alpha virt. eigenvalues -- 0.02978 0.03330 0.03615 0.04184 0.04906 Alpha virt. eigenvalues -- 0.05357 0.05620 0.06115 0.06482 0.07240 Alpha virt. eigenvalues -- 0.07615 0.07991 0.08068 0.08585 0.10126 Alpha virt. eigenvalues -- 0.10988 0.11393 0.11636 0.11975 0.12010 Alpha virt. eigenvalues -- 0.13222 0.13608 0.13970 0.14090 0.14322 Alpha virt. eigenvalues -- 0.14663 0.15161 0.15225 0.16058 0.16377 Alpha virt. eigenvalues -- 0.16664 0.17443 0.17702 0.17960 0.18621 Alpha virt. eigenvalues -- 0.18773 0.19825 0.20617 0.20795 0.20988 Alpha virt. eigenvalues -- 0.21706 0.22561 0.22956 0.23768 0.24031 Alpha virt. eigenvalues -- 0.24385 0.24772 0.25064 0.25536 0.25817 Alpha virt. eigenvalues -- 0.26174 0.27340 0.27923 0.28682 0.28932 Alpha virt. eigenvalues -- 0.29328 0.29906 0.30194 0.30761 0.31267 Alpha virt. eigenvalues -- 0.31407 0.32480 0.33075 0.33381 0.33707 Alpha virt. eigenvalues -- 0.34341 0.34862 0.35173 0.35784 0.36157 Alpha virt. eigenvalues -- 0.36460 0.36946 0.37025 0.37596 0.37986 Alpha virt. eigenvalues -- 0.38529 0.39117 0.39392 0.39613 0.40169 Alpha virt. eigenvalues -- 0.40708 0.40844 0.41258 0.41651 0.41831 Alpha virt. eigenvalues -- 0.42146 0.42732 0.43147 0.43440 0.43870 Alpha virt. eigenvalues -- 0.43995 0.44173 0.44744 0.45361 0.45489 Alpha virt. eigenvalues -- 0.46239 0.46883 0.47691 0.47905 0.48328 Alpha virt. eigenvalues -- 0.48414 0.49123 0.49635 0.50670 0.51189 Alpha virt. eigenvalues -- 0.51669 0.51814 0.52376 0.52629 0.52778 Alpha virt. eigenvalues -- 0.53659 0.54226 0.54862 0.55077 0.56247 Alpha virt. eigenvalues -- 0.56740 0.56877 0.57463 0.58113 0.58637 Alpha virt. eigenvalues -- 0.59319 0.60023 0.60140 0.60690 0.60871 Alpha virt. eigenvalues -- 0.61148 0.62097 0.62559 0.63524 0.63813 Alpha virt. eigenvalues -- 0.65554 0.65745 0.66858 0.67057 0.67588 Alpha virt. eigenvalues -- 0.68311 0.69105 0.69459 0.70897 0.71519 Alpha virt. eigenvalues -- 0.72290 0.72702 0.73287 0.74109 0.74271 Alpha virt. eigenvalues -- 0.75299 0.75962 0.76484 0.77206 0.77632 Alpha virt. eigenvalues -- 0.78586 0.78743 0.79209 0.79745 0.80767 Alpha virt. eigenvalues -- 0.81815 0.82344 0.82769 0.83361 0.84251 Alpha virt. eigenvalues -- 0.84621 0.84963 0.85504 0.85966 0.86726 Alpha virt. eigenvalues -- 0.87467 0.88259 0.88692 0.89094 0.89155 Alpha virt. eigenvalues -- 0.90137 0.90407 0.90642 0.91106 0.92167 Alpha virt. eigenvalues -- 0.92767 0.93018 0.93490 0.94024 0.94896 Alpha virt. eigenvalues -- 0.95025 0.95902 0.96702 0.97182 0.97800 Alpha virt. eigenvalues -- 0.98275 0.98888 0.99206 0.99416 1.00372 Alpha virt. eigenvalues -- 1.00713 1.01060 1.01418 1.02396 1.02805 Alpha virt. eigenvalues -- 1.04351 1.04514 1.05564 1.06232 1.06336 Alpha virt. eigenvalues -- 1.06749 1.07807 1.08800 1.09113 1.09767 Alpha virt. eigenvalues -- 1.11269 1.11570 1.12001 1.12944 1.13158 Alpha virt. eigenvalues -- 1.13692 1.14719 1.15360 1.16207 1.16592 Alpha virt. eigenvalues -- 1.17367 1.18255 1.18550 1.19141 1.19506 Alpha virt. eigenvalues -- 1.20697 1.20920 1.21576 1.22168 1.23460 Alpha virt. eigenvalues -- 1.23536 1.24565 1.25359 1.26642 1.27435 Alpha virt. eigenvalues -- 1.27793 1.28856 1.29227 1.29793 1.31074 Alpha virt. eigenvalues -- 1.31655 1.32148 1.32728 1.33913 1.34234 Alpha virt. eigenvalues -- 1.35887 1.36833 1.37454 1.38723 1.38822 Alpha virt. eigenvalues -- 1.39693 1.40656 1.40916 1.41125 1.42596 Alpha virt. eigenvalues -- 1.42793 1.43181 1.44017 1.44542 1.45612 Alpha virt. eigenvalues -- 1.46799 1.47035 1.47982 1.48776 1.49465 Alpha virt. eigenvalues -- 1.50090 1.50113 1.51353 1.52406 1.52805 Alpha virt. eigenvalues -- 1.53006 1.53309 1.54474 1.54737 1.55388 Alpha virt. eigenvalues -- 1.56557 1.57262 1.57856 1.58254 1.59375 Alpha virt. eigenvalues -- 1.59567 1.59894 1.61484 1.62060 1.62278 Alpha virt. eigenvalues -- 1.62811 1.63944 1.64656 1.64930 1.65245 Alpha virt. eigenvalues -- 1.65678 1.66448 1.67090 1.67495 1.68310 Alpha virt. eigenvalues -- 1.68857 1.69487 1.69718 1.70017 1.71929 Alpha virt. eigenvalues -- 1.71967 1.73416 1.74511 1.75061 1.75929 Alpha virt. eigenvalues -- 1.76313 1.76938 1.77446 1.77787 1.78439 Alpha virt. eigenvalues -- 1.79608 1.80365 1.81738 1.81975 1.83842 Alpha virt. eigenvalues -- 1.84614 1.84701 1.85878 1.86466 1.87894 Alpha virt. eigenvalues -- 1.88054 1.88816 1.89258 1.91371 1.92616 Alpha virt. eigenvalues -- 1.92903 1.94634 1.95055 1.95966 1.96759 Alpha virt. eigenvalues -- 1.97575 1.98349 1.99217 2.00068 2.00979 Alpha virt. eigenvalues -- 2.01788 2.03379 2.03530 2.04207 2.04750 Alpha virt. eigenvalues -- 2.05302 2.06800 2.07442 2.08456 2.09626 Alpha virt. eigenvalues -- 2.10743 2.11848 2.12977 2.14144 2.14418 Alpha virt. eigenvalues -- 2.15277 2.15678 2.16314 2.17323 2.18892 Alpha virt. eigenvalues -- 2.19967 2.20619 2.21386 2.23271 2.24093 Alpha virt. eigenvalues -- 2.24661 2.25534 2.26769 2.27791 2.28566 Alpha virt. eigenvalues -- 2.30674 2.31709 2.32279 2.33280 2.35967 Alpha virt. eigenvalues -- 2.36396 2.38208 2.39325 2.39799 2.41483 Alpha virt. eigenvalues -- 2.42974 2.44160 2.46390 2.49444 2.50217 Alpha virt. eigenvalues -- 2.51985 2.53211 2.55206 2.55749 2.56059 Alpha virt. eigenvalues -- 2.57755 2.60492 2.60997 2.62416 2.64718 Alpha virt. eigenvalues -- 2.66849 2.67644 2.70157 2.71616 2.73245 Alpha virt. eigenvalues -- 2.74709 2.77797 2.78982 2.80801 2.82803 Alpha virt. eigenvalues -- 2.85966 2.86991 2.88559 2.91290 2.92992 Alpha virt. eigenvalues -- 2.93500 2.96259 2.96699 2.99184 3.00588 Alpha virt. eigenvalues -- 3.02222 3.04737 3.06215 3.09735 3.10470 Alpha virt. eigenvalues -- 3.11955 3.13920 3.14681 3.15759 3.20119 Alpha virt. eigenvalues -- 3.21311 3.22931 3.24322 3.28234 3.28627 Alpha virt. eigenvalues -- 3.29441 3.32457 3.34704 3.35145 3.35729 Alpha virt. eigenvalues -- 3.36433 3.37241 3.40031 3.41027 3.42051 Alpha virt. eigenvalues -- 3.42872 3.43544 3.45669 3.47418 3.49016 Alpha virt. eigenvalues -- 3.49542 3.50474 3.51018 3.52467 3.53377 Alpha virt. eigenvalues -- 3.54192 3.54762 3.55530 3.57074 3.57677 Alpha virt. eigenvalues -- 3.58058 3.59758 3.60260 3.61967 3.63022 Alpha virt. eigenvalues -- 3.64238 3.65738 3.66536 3.67126 3.68912 Alpha virt. eigenvalues -- 3.69558 3.70290 3.71809 3.72284 3.75168 Alpha virt. eigenvalues -- 3.75529 3.76558 3.77668 3.78592 3.79134 Alpha virt. eigenvalues -- 3.80494 3.80950 3.82316 3.82875 3.83617 Alpha virt. eigenvalues -- 3.85139 3.86693 3.88510 3.89356 3.89480 Alpha virt. eigenvalues -- 3.90980 3.92681 3.94387 3.94981 3.95856 Alpha virt. eigenvalues -- 3.96736 3.98205 3.99647 4.00238 4.00836 Alpha virt. eigenvalues -- 4.03237 4.03734 4.04494 4.05348 4.06215 Alpha virt. eigenvalues -- 4.07418 4.08459 4.09065 4.10502 4.11940 Alpha virt. eigenvalues -- 4.13506 4.14700 4.15883 4.16909 4.18239 Alpha virt. eigenvalues -- 4.19605 4.22279 4.23017 4.23814 4.25019 Alpha virt. eigenvalues -- 4.25655 4.26963 4.28355 4.30760 4.31117 Alpha virt. eigenvalues -- 4.32363 4.33339 4.34840 4.35972 4.38072 Alpha virt. eigenvalues -- 4.38975 4.40775 4.41545 4.42571 4.44299 Alpha virt. eigenvalues -- 4.45693 4.47143 4.49245 4.50492 4.52842 Alpha virt. eigenvalues -- 4.53709 4.54573 4.54794 4.56628 4.58234 Alpha virt. eigenvalues -- 4.59951 4.60800 4.61762 4.62677 4.63467 Alpha virt. eigenvalues -- 4.64451 4.64941 4.66513 4.66858 4.68387 Alpha virt. eigenvalues -- 4.70087 4.72574 4.73095 4.73989 4.76865 Alpha virt. eigenvalues -- 4.77481 4.78222 4.80955 4.83551 4.84396 Alpha virt. eigenvalues -- 4.85608 4.89511 4.90221 4.92144 4.93390 Alpha virt. eigenvalues -- 4.94094 4.94786 4.97485 4.98672 5.00226 Alpha virt. eigenvalues -- 5.00975 5.02898 5.03082 5.04724 5.05189 Alpha virt. eigenvalues -- 5.06556 5.09026 5.09673 5.10019 5.12194 Alpha virt. eigenvalues -- 5.13008 5.14670 5.16190 5.17593 5.19279 Alpha virt. eigenvalues -- 5.20267 5.21676 5.22604 5.24640 5.25532 Alpha virt. eigenvalues -- 5.27499 5.28686 5.30111 5.32148 5.34178 Alpha virt. eigenvalues -- 5.36876 5.37955 5.40896 5.41303 5.42434 Alpha virt. eigenvalues -- 5.44840 5.47132 5.47969 5.49121 5.53177 Alpha virt. eigenvalues -- 5.53422 5.55689 5.56042 5.57112 5.59566 Alpha virt. eigenvalues -- 5.61995 5.64173 5.69709 5.74086 5.79604 Alpha virt. eigenvalues -- 5.80644 5.82407 5.82576 5.86936 5.90074 Alpha virt. eigenvalues -- 5.92094 5.94539 5.94829 5.95067 5.98344 Alpha virt. eigenvalues -- 6.01812 6.04826 6.07139 6.09501 6.11906 Alpha virt. eigenvalues -- 6.14084 6.18773 6.29006 6.30606 6.38110 Alpha virt. eigenvalues -- 6.40777 6.43969 6.48845 6.54999 6.56485 Alpha virt. eigenvalues -- 6.57005 6.59619 6.61696 6.64983 6.67317 Alpha virt. eigenvalues -- 6.68179 6.71789 6.73618 6.77101 6.78300 Alpha virt. eigenvalues -- 6.79406 6.83507 6.84062 6.87394 6.89214 Alpha virt. eigenvalues -- 6.91297 6.93605 6.98888 6.99822 7.08633 Alpha virt. eigenvalues -- 7.10300 7.13704 7.17167 7.20083 7.22475 Alpha virt. eigenvalues -- 7.26435 7.33586 7.46600 7.52257 7.54916 Alpha virt. eigenvalues -- 7.56903 7.67664 7.72170 7.80329 8.01629 Alpha virt. eigenvalues -- 8.15765 8.32435 14.81200 15.49312 15.79787 Alpha virt. eigenvalues -- 16.92944 17.56848 17.66879 18.73282 19.04911 Alpha virt. eigenvalues -- 19.44322 Beta occ. eigenvalues -- -19.34317 -19.32874 -19.24093 -10.36727 -10.34511 Beta occ. eigenvalues -- -10.30018 -10.29280 -10.27538 -10.27033 -1.24319 Beta occ. eigenvalues -- -1.07312 -1.03968 -0.87859 -0.85870 -0.80140 Beta occ. eigenvalues -- -0.78506 -0.69134 -0.63045 -0.62390 -0.60193 Beta occ. eigenvalues -- -0.56722 -0.54543 -0.53267 -0.52194 -0.50658 Beta occ. eigenvalues -- -0.49239 -0.48236 -0.48111 -0.45278 -0.44801 Beta occ. eigenvalues -- -0.43050 -0.42595 -0.41187 -0.40340 -0.36671 Beta occ. eigenvalues -- -0.33697 Beta virt. eigenvalues -- -0.05004 0.03094 0.03394 0.03701 0.04251 Beta virt. eigenvalues -- 0.04961 0.05399 0.05728 0.06196 0.06530 Beta virt. eigenvalues -- 0.07354 0.07650 0.08098 0.08166 0.08633 Beta virt. eigenvalues -- 0.10298 0.11061 0.11474 0.11730 0.12044 Beta virt. eigenvalues -- 0.12066 0.13278 0.13656 0.14019 0.14156 Beta virt. eigenvalues -- 0.14384 0.14769 0.15249 0.15277 0.16159 Beta virt. eigenvalues -- 0.16487 0.16750 0.17487 0.17771 0.18049 Beta virt. eigenvalues -- 0.18736 0.18832 0.19912 0.20776 0.20940 Beta virt. eigenvalues -- 0.21094 0.21861 0.22732 0.23127 0.24029 Beta virt. eigenvalues -- 0.24197 0.24537 0.24876 0.25259 0.25646 Beta virt. eigenvalues -- 0.25976 0.26248 0.27397 0.28077 0.28857 Beta virt. eigenvalues -- 0.28995 0.29685 0.30035 0.30601 0.30871 Beta virt. eigenvalues -- 0.31366 0.31538 0.32664 0.33193 0.33440 Beta virt. eigenvalues -- 0.33869 0.34564 0.35046 0.35233 0.35940 Beta virt. eigenvalues -- 0.36224 0.36543 0.37024 0.37124 0.37680 Beta virt. eigenvalues -- 0.38298 0.38757 0.39224 0.39558 0.39732 Beta virt. eigenvalues -- 0.40284 0.40768 0.40966 0.41343 0.41807 Beta virt. eigenvalues -- 0.41954 0.42274 0.42891 0.43192 0.43578 Beta virt. eigenvalues -- 0.44052 0.44156 0.44246 0.44914 0.45415 Beta virt. eigenvalues -- 0.45597 0.46372 0.46990 0.47924 0.47993 Beta virt. eigenvalues -- 0.48429 0.48576 0.49287 0.49694 0.50755 Beta virt. eigenvalues -- 0.51230 0.51720 0.51885 0.52544 0.52753 Beta virt. eigenvalues -- 0.52828 0.53774 0.54307 0.54939 0.55157 Beta virt. eigenvalues -- 0.56503 0.56860 0.56968 0.57661 0.58179 Beta virt. eigenvalues -- 0.58762 0.59438 0.60127 0.60267 0.60827 Beta virt. eigenvalues -- 0.60984 0.61263 0.62271 0.62627 0.63592 Beta virt. eigenvalues -- 0.63897 0.65640 0.65952 0.66932 0.67256 Beta virt. eigenvalues -- 0.67704 0.68409 0.69219 0.69582 0.71020 Beta virt. eigenvalues -- 0.71565 0.72460 0.72878 0.73399 0.74167 Beta virt. eigenvalues -- 0.74317 0.75330 0.76016 0.76550 0.77261 Beta virt. eigenvalues -- 0.77768 0.78744 0.78821 0.79284 0.79788 Beta virt. eigenvalues -- 0.80834 0.81885 0.82393 0.82825 0.83450 Beta virt. eigenvalues -- 0.84313 0.84686 0.85082 0.85604 0.86057 Beta virt. eigenvalues -- 0.86769 0.87532 0.88307 0.88762 0.89127 Beta virt. eigenvalues -- 0.89217 0.90325 0.90487 0.90729 0.91151 Beta virt. eigenvalues -- 0.92212 0.92892 0.93087 0.93566 0.94128 Beta virt. eigenvalues -- 0.94971 0.95069 0.95977 0.96829 0.97286 Beta virt. eigenvalues -- 0.97887 0.98354 0.99025 0.99249 0.99521 Beta virt. eigenvalues -- 1.00459 1.00776 1.01110 1.01524 1.02515 Beta virt. eigenvalues -- 1.02871 1.04419 1.04559 1.05657 1.06286 Beta virt. eigenvalues -- 1.06407 1.06846 1.07879 1.08912 1.09212 Beta virt. eigenvalues -- 1.09884 1.11375 1.11642 1.12077 1.13044 Beta virt. eigenvalues -- 1.13208 1.13856 1.14775 1.15425 1.16304 Beta virt. eigenvalues -- 1.16656 1.17451 1.18308 1.18615 1.19198 Beta virt. eigenvalues -- 1.19629 1.20722 1.21150 1.21658 1.22229 Beta virt. eigenvalues -- 1.23527 1.23587 1.24647 1.25410 1.26767 Beta virt. eigenvalues -- 1.27483 1.27834 1.28901 1.29367 1.29850 Beta virt. eigenvalues -- 1.31217 1.31726 1.32209 1.32810 1.34032 Beta virt. eigenvalues -- 1.34288 1.35962 1.36917 1.37560 1.38752 Beta virt. eigenvalues -- 1.38883 1.39785 1.40797 1.41017 1.41251 Beta virt. eigenvalues -- 1.42666 1.42828 1.43316 1.44104 1.44625 Beta virt. eigenvalues -- 1.45710 1.46872 1.47115 1.48137 1.48882 Beta virt. eigenvalues -- 1.49583 1.50173 1.50315 1.51514 1.52492 Beta virt. eigenvalues -- 1.52875 1.53094 1.53432 1.54552 1.54791 Beta virt. eigenvalues -- 1.55469 1.56708 1.57323 1.57936 1.58312 Beta virt. eigenvalues -- 1.59513 1.59621 1.59995 1.61583 1.62168 Beta virt. eigenvalues -- 1.62389 1.62951 1.64101 1.64738 1.65054 Beta virt. eigenvalues -- 1.65362 1.65747 1.66560 1.67209 1.67562 Beta virt. eigenvalues -- 1.68438 1.68908 1.69586 1.69787 1.70173 Beta virt. eigenvalues -- 1.72012 1.72056 1.73591 1.74662 1.75216 Beta virt. eigenvalues -- 1.76170 1.76450 1.77029 1.77547 1.77887 Beta virt. eigenvalues -- 1.78548 1.79662 1.80525 1.81820 1.82068 Beta virt. eigenvalues -- 1.84076 1.84747 1.84840 1.86103 1.86632 Beta virt. eigenvalues -- 1.88034 1.88258 1.88928 1.89456 1.91559 Beta virt. eigenvalues -- 1.92861 1.93024 1.94743 1.95147 1.96137 Beta virt. eigenvalues -- 1.96992 1.97695 1.98529 1.99351 2.00292 Beta virt. eigenvalues -- 2.01068 2.01939 2.03482 2.03655 2.04314 Beta virt. eigenvalues -- 2.04944 2.05557 2.06953 2.07765 2.08539 Beta virt. eigenvalues -- 2.09754 2.11130 2.11892 2.13125 2.14301 Beta virt. eigenvalues -- 2.14672 2.15354 2.15814 2.16524 2.17474 Beta virt. eigenvalues -- 2.19088 2.20037 2.20721 2.21574 2.23499 Beta virt. eigenvalues -- 2.24298 2.24898 2.25650 2.26890 2.27877 Beta virt. eigenvalues -- 2.28709 2.30895 2.31839 2.32471 2.33389 Beta virt. eigenvalues -- 2.36110 2.36564 2.38672 2.39504 2.40042 Beta virt. eigenvalues -- 2.41661 2.43176 2.44385 2.46570 2.49633 Beta virt. eigenvalues -- 2.50441 2.52148 2.53546 2.55454 2.56057 Beta virt. eigenvalues -- 2.56331 2.57997 2.60834 2.61199 2.62797 Beta virt. eigenvalues -- 2.64990 2.67089 2.68309 2.70367 2.71910 Beta virt. eigenvalues -- 2.73786 2.75006 2.78164 2.79618 2.81151 Beta virt. eigenvalues -- 2.83263 2.86381 2.87435 2.89191 2.91710 Beta virt. eigenvalues -- 2.93402 2.93734 2.96733 2.97134 2.99446 Beta virt. eigenvalues -- 3.00871 3.02580 3.05098 3.06395 3.10108 Beta virt. eigenvalues -- 3.10854 3.12476 3.14138 3.14896 3.16087 Beta virt. eigenvalues -- 3.20531 3.21501 3.23155 3.24567 3.28512 Beta virt. eigenvalues -- 3.28868 3.29627 3.32740 3.34898 3.35369 Beta virt. eigenvalues -- 3.35928 3.36810 3.37380 3.40156 3.41207 Beta virt. eigenvalues -- 3.42263 3.43146 3.43781 3.45881 3.47618 Beta virt. eigenvalues -- 3.49330 3.49707 3.50624 3.51275 3.52592 Beta virt. eigenvalues -- 3.53531 3.54501 3.54971 3.55629 3.57219 Beta virt. eigenvalues -- 3.57865 3.58194 3.59935 3.60621 3.62115 Beta virt. eigenvalues -- 3.63147 3.64469 3.66098 3.66736 3.67494 Beta virt. eigenvalues -- 3.69028 3.69696 3.70444 3.72011 3.72444 Beta virt. eigenvalues -- 3.75392 3.75712 3.76721 3.77881 3.78816 Beta virt. eigenvalues -- 3.79420 3.80751 3.81106 3.82604 3.83142 Beta virt. eigenvalues -- 3.83819 3.85300 3.86873 3.88723 3.89477 Beta virt. eigenvalues -- 3.89796 3.91231 3.93322 3.94497 3.95458 Beta virt. eigenvalues -- 3.96354 3.96876 3.98570 3.99845 4.00359 Beta virt. eigenvalues -- 4.01026 4.03375 4.03921 4.04636 4.05546 Beta virt. eigenvalues -- 4.06548 4.07687 4.08649 4.09255 4.10653 Beta virt. eigenvalues -- 4.12216 4.13753 4.14877 4.16158 4.17255 Beta virt. eigenvalues -- 4.18549 4.19753 4.22540 4.23310 4.24120 Beta virt. eigenvalues -- 4.25347 4.25818 4.27160 4.28777 4.30978 Beta virt. eigenvalues -- 4.31368 4.32891 4.33646 4.35042 4.36079 Beta virt. eigenvalues -- 4.38259 4.39343 4.41009 4.41731 4.42817 Beta virt. eigenvalues -- 4.44642 4.46024 4.47301 4.49404 4.50687 Beta virt. eigenvalues -- 4.52966 4.53963 4.54846 4.54879 4.56802 Beta virt. eigenvalues -- 4.58355 4.60119 4.61032 4.62012 4.62798 Beta virt. eigenvalues -- 4.63640 4.64589 4.65192 4.66823 4.66958 Beta virt. eigenvalues -- 4.68583 4.70234 4.72747 4.73335 4.74211 Beta virt. eigenvalues -- 4.76846 4.77583 4.78737 4.81119 4.83676 Beta virt. eigenvalues -- 4.84632 4.85868 4.89660 4.90376 4.92361 Beta virt. eigenvalues -- 4.93524 4.94303 4.94987 4.97738 4.98861 Beta virt. eigenvalues -- 5.00377 5.01215 5.03016 5.03421 5.04887 Beta virt. eigenvalues -- 5.05425 5.06704 5.09137 5.09826 5.10161 Beta virt. eigenvalues -- 5.12434 5.13248 5.14806 5.16348 5.17738 Beta virt. eigenvalues -- 5.19394 5.20387 5.21820 5.22740 5.24905 Beta virt. eigenvalues -- 5.25662 5.27718 5.28794 5.30259 5.32343 Beta virt. eigenvalues -- 5.34360 5.36997 5.38070 5.40961 5.41425 Beta virt. eigenvalues -- 5.42567 5.44983 5.47285 5.48106 5.49316 Beta virt. eigenvalues -- 5.53340 5.53608 5.55761 5.56190 5.57195 Beta virt. eigenvalues -- 5.59696 5.62197 5.64347 5.70124 5.74326 Beta virt. eigenvalues -- 5.79759 5.80921 5.82516 5.82679 5.87182 Beta virt. eigenvalues -- 5.90196 5.92149 5.94590 5.94929 5.95263 Beta virt. eigenvalues -- 5.99267 6.01975 6.05720 6.07372 6.09838 Beta virt. eigenvalues -- 6.12161 6.14427 6.19294 6.29334 6.30966 Beta virt. eigenvalues -- 6.39219 6.40967 6.44132 6.49044 6.55189 Beta virt. eigenvalues -- 6.56609 6.57038 6.59814 6.61954 6.65278 Beta virt. eigenvalues -- 6.67623 6.68471 6.72193 6.75051 6.78392 Beta virt. eigenvalues -- 6.79742 6.80207 6.84647 6.85560 6.88476 Beta virt. eigenvalues -- 6.89853 6.92357 6.93800 6.99109 7.00365 Beta virt. eigenvalues -- 7.09369 7.10942 7.15858 7.17742 7.22984 Beta virt. eigenvalues -- 7.23722 7.29890 7.34145 7.47057 7.53987 Beta virt. eigenvalues -- 7.56492 7.58340 7.68139 7.75576 7.80733 Beta virt. eigenvalues -- 8.06204 8.15934 8.32609 14.81414 15.50739 Beta virt. eigenvalues -- 15.80077 16.93448 17.56924 17.66917 18.73463 Beta virt. eigenvalues -- 19.04983 19.44591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.092145 0.392544 0.429091 0.485382 -0.654546 0.029103 2 H 0.392544 0.355037 -0.004025 0.001927 -0.036694 -0.004910 3 H 0.429091 -0.004025 0.346727 0.014215 -0.038560 -0.048306 4 H 0.485382 0.001927 0.014215 0.359851 -0.064747 0.003972 5 C -0.654546 -0.036694 -0.038560 -0.064747 5.683525 -0.136285 6 C 0.029103 -0.004910 -0.048306 0.003972 -0.136285 6.603612 7 H 0.019336 -0.000189 0.001553 0.002657 0.039382 0.232485 8 H -0.040432 0.000182 -0.011307 -0.002120 -0.019077 0.486186 9 C -0.049634 0.000332 0.006921 0.000560 0.131041 -0.451649 10 H -0.037045 -0.000090 -0.003128 -0.006349 -0.025839 -0.013037 11 C -0.003373 0.000257 -0.002080 0.001455 -0.052877 -0.052899 12 H 0.004967 0.000014 0.000669 0.000381 0.000725 -0.041230 13 H 0.001784 -0.000186 -0.000137 0.000256 -0.011150 -0.010741 14 H 0.000366 0.000155 -0.000081 -0.000097 0.002214 -0.000055 15 C -0.123227 -0.004472 -0.000199 -0.049381 -0.258065 -0.025897 16 H 0.014734 -0.000104 0.001252 0.001477 -0.087823 -0.036975 17 H -0.033429 -0.002294 0.000695 -0.007455 0.028758 -0.012137 18 H -0.036844 0.000019 -0.003223 -0.010861 -0.044412 0.011095 19 O 0.017853 0.000650 0.016353 0.006418 -0.467258 0.090173 20 O 0.005163 0.000641 0.000863 -0.000027 0.062503 0.093968 21 O -0.002310 0.000032 -0.000336 -0.000147 -0.003566 0.009052 22 H -0.000240 -0.000041 0.000045 -0.000063 -0.002000 -0.000103 7 8 9 10 11 12 1 C 0.019336 -0.040432 -0.049634 -0.037045 -0.003373 0.004967 2 H -0.000189 0.000182 0.000332 -0.000090 0.000257 0.000014 3 H 0.001553 -0.011307 0.006921 -0.003128 -0.002080 0.000669 4 H 0.002657 -0.002120 0.000560 -0.006349 0.001455 0.000381 5 C 0.039382 -0.019077 0.131041 -0.025839 -0.052877 0.000725 6 C 0.232485 0.486186 -0.451649 -0.013037 -0.052899 -0.041230 7 H 0.423697 -0.023947 0.052963 0.008020 -0.022638 0.001382 8 H -0.023947 0.420130 -0.064206 -0.001506 -0.009561 -0.013486 9 C 0.052963 -0.064206 6.260841 0.277062 -0.456664 0.033102 10 H 0.008020 -0.001506 0.277062 0.573112 -0.074924 -0.015841 11 C -0.022638 -0.009561 -0.456664 -0.074924 6.518209 0.409880 12 H 0.001382 -0.013486 0.033102 -0.015841 0.409880 0.350694 13 H 0.000962 -0.005224 -0.026555 0.008621 0.408159 0.004236 14 H -0.004444 0.004996 -0.095030 -0.017390 0.460373 0.009857 15 C -0.035913 0.036149 -0.070497 -0.029765 -0.010147 -0.002655 16 H -0.006821 0.001418 0.007096 -0.014516 -0.001612 -0.000335 17 H -0.009885 0.001888 0.005692 0.005393 0.000692 -0.000051 18 H 0.001236 0.001596 -0.001482 0.010425 -0.000642 0.000003 19 O -0.001567 -0.005017 -0.160314 0.048483 -0.004002 -0.010917 20 O -0.003602 -0.001414 -0.202486 -0.059056 0.001712 -0.003941 21 O -0.005087 0.001028 -0.184267 0.040216 0.009009 -0.000243 22 H 0.000164 0.000448 -0.003596 0.024169 -0.012074 -0.001186 13 14 15 16 17 18 1 C 0.001784 0.000366 -0.123227 0.014734 -0.033429 -0.036844 2 H -0.000186 0.000155 -0.004472 -0.000104 -0.002294 0.000019 3 H -0.000137 -0.000081 -0.000199 0.001252 0.000695 -0.003223 4 H 0.000256 -0.000097 -0.049381 0.001477 -0.007455 -0.010861 5 C -0.011150 0.002214 -0.258065 -0.087823 0.028758 -0.044412 6 C -0.010741 -0.000055 -0.025897 -0.036975 -0.012137 0.011095 7 H 0.000962 -0.004444 -0.035913 -0.006821 -0.009885 0.001236 8 H -0.005224 0.004996 0.036149 0.001418 0.001888 0.001596 9 C -0.026555 -0.095030 -0.070497 0.007096 0.005692 -0.001482 10 H 0.008621 -0.017390 -0.029765 -0.014516 0.005393 0.010425 11 C 0.408159 0.460373 -0.010147 -0.001612 0.000692 -0.000642 12 H 0.004236 0.009857 -0.002655 -0.000335 -0.000051 0.000003 13 H 0.366906 -0.008004 -0.002342 0.000008 -0.000168 -0.000136 14 H -0.008004 0.376934 0.002487 0.000592 0.000127 0.000030 15 C -0.002342 0.002487 6.620974 0.416385 0.387188 0.447988 16 H 0.000008 0.000592 0.416385 0.400625 -0.024747 -0.014096 17 H -0.000168 0.000127 0.387188 -0.024747 0.382094 0.012831 18 H -0.000136 0.000030 0.447988 -0.014096 0.012831 0.352580 19 O 0.002247 -0.001376 0.128892 0.029105 -0.005694 -0.004414 20 O -0.017718 0.010187 -0.017205 -0.018314 -0.000899 0.000793 21 O -0.002398 -0.018593 0.005182 -0.001993 0.000073 0.000292 22 H 0.000697 -0.000960 0.001021 -0.000303 0.000097 0.000313 19 20 21 22 1 C 0.017853 0.005163 -0.002310 -0.000240 2 H 0.000650 0.000641 0.000032 -0.000041 3 H 0.016353 0.000863 -0.000336 0.000045 4 H 0.006418 -0.000027 -0.000147 -0.000063 5 C -0.467258 0.062503 -0.003566 -0.002000 6 C 0.090173 0.093968 0.009052 -0.000103 7 H -0.001567 -0.003602 -0.005087 0.000164 8 H -0.005017 -0.001414 0.001028 0.000448 9 C -0.160314 -0.202486 -0.184267 -0.003596 10 H 0.048483 -0.059056 0.040216 0.024169 11 C -0.004002 0.001712 0.009009 -0.012074 12 H -0.010917 -0.003941 -0.000243 -0.001186 13 H 0.002247 -0.017718 -0.002398 0.000697 14 H -0.001376 0.010187 -0.018593 -0.000960 15 C 0.128892 -0.017205 0.005182 0.001021 16 H 0.029105 -0.018314 -0.001993 -0.000303 17 H -0.005694 -0.000899 0.000073 0.000097 18 H -0.004414 0.000793 0.000292 0.000313 19 O 9.285823 -0.002768 0.014904 0.001377 20 O -0.002768 8.773970 -0.121992 0.019089 21 O 0.014904 -0.121992 8.396054 0.202862 22 H 0.001377 0.019089 0.202862 0.579139 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.016964 -0.001668 0.002879 0.001750 -0.003087 -0.007547 2 H -0.001668 0.003949 -0.002629 -0.001455 0.001766 0.005644 3 H 0.002879 -0.002629 0.004892 0.001796 -0.003679 -0.007462 4 H 0.001750 -0.001455 0.001796 0.000931 -0.000894 -0.002969 5 C -0.003087 0.001766 -0.003679 -0.000894 0.015076 -0.045774 6 C -0.007547 0.005644 -0.007462 -0.002969 -0.045774 0.113562 7 H -0.000018 -0.001402 0.001654 0.000514 0.017270 -0.042983 8 H 0.000791 0.000979 -0.002167 -0.000475 -0.012475 0.021925 9 C -0.001499 -0.003922 0.006257 0.002279 0.053228 -0.155026 10 H 0.000942 -0.000098 -0.000067 0.000225 -0.015104 0.007809 11 C -0.001189 0.000324 -0.000714 -0.000348 -0.004841 0.019942 12 H -0.000232 -0.000070 0.000177 0.000005 0.002525 -0.002915 13 H -0.000049 -0.000016 0.000021 -0.000003 -0.001096 0.000676 14 H 0.000092 0.000059 -0.000121 -0.000026 -0.002187 0.003790 15 C 0.011334 0.001643 -0.001261 -0.000674 -0.000564 0.007868 16 H 0.000988 -0.000163 0.000208 0.000249 0.002029 -0.002669 17 H 0.000464 -0.000006 -0.000183 -0.000086 0.000370 0.001362 18 H -0.000602 0.000334 -0.000203 -0.000423 -0.004131 0.000453 19 O -0.003737 -0.001995 0.002107 0.002316 -0.046160 0.054184 20 O 0.000098 0.000102 -0.000137 -0.000123 0.000433 0.008875 21 O 0.000037 0.000059 -0.000083 -0.000022 -0.001538 0.004815 22 H -0.000013 -0.000008 0.000010 0.000007 0.000191 -0.000637 7 8 9 10 11 12 1 C -0.000018 0.000791 -0.001499 0.000942 -0.001189 -0.000232 2 H -0.001402 0.000979 -0.003922 -0.000098 0.000324 -0.000070 3 H 0.001654 -0.002167 0.006257 -0.000067 -0.000714 0.000177 4 H 0.000514 -0.000475 0.002279 0.000225 -0.000348 0.000005 5 C 0.017270 -0.012475 0.053228 -0.015104 -0.004841 0.002525 6 C -0.042983 0.021925 -0.155026 0.007809 0.019942 -0.002915 7 H 0.025556 -0.009794 0.030701 -0.001785 -0.003319 0.001201 8 H -0.009794 0.007898 -0.021808 0.004006 0.004682 -0.001547 9 C 0.030701 -0.021808 0.800017 -0.003812 -0.024389 0.008387 10 H -0.001785 0.004006 -0.003812 -0.087026 0.006462 0.001350 11 C -0.003319 0.004682 -0.024389 0.006462 -0.003125 -0.002235 12 H 0.001201 -0.001547 0.008387 0.001350 -0.002235 0.000288 13 H -0.000029 0.000190 -0.000083 -0.000181 0.007112 0.002420 14 H -0.001006 0.001182 -0.017346 0.000519 0.002946 -0.002785 15 C -0.003532 0.001023 -0.011829 0.001276 0.002425 -0.000019 16 H 0.000887 -0.000285 0.003789 -0.000212 -0.000042 0.000010 17 H -0.001141 0.000269 -0.001637 -0.000056 0.000223 -0.000001 18 H 0.000040 0.000082 -0.000255 0.000012 0.000041 0.000007 19 O -0.007384 0.006200 -0.147479 -0.026265 0.009938 -0.001703 20 O -0.001509 0.000807 -0.041878 0.005533 -0.005570 -0.000238 21 O -0.001695 0.000714 -0.022763 -0.000286 0.006949 -0.000708 22 H 0.000191 -0.000073 0.005725 0.000455 -0.001548 0.000009 13 14 15 16 17 18 1 C -0.000049 0.000092 0.011334 0.000988 0.000464 -0.000602 2 H -0.000016 0.000059 0.001643 -0.000163 -0.000006 0.000334 3 H 0.000021 -0.000121 -0.001261 0.000208 -0.000183 -0.000203 4 H -0.000003 -0.000026 -0.000674 0.000249 -0.000086 -0.000423 5 C -0.001096 -0.002187 -0.000564 0.002029 0.000370 -0.004131 6 C 0.000676 0.003790 0.007868 -0.002669 0.001362 0.000453 7 H -0.000029 -0.001006 -0.003532 0.000887 -0.001141 0.000040 8 H 0.000190 0.001182 0.001023 -0.000285 0.000269 0.000082 9 C -0.000083 -0.017346 -0.011829 0.003789 -0.001637 -0.000255 10 H -0.000181 0.000519 0.001276 -0.000212 -0.000056 0.000012 11 C 0.007112 0.002946 0.002425 -0.000042 0.000223 0.000041 12 H 0.002420 -0.002785 -0.000019 0.000010 -0.000001 0.000007 13 H 0.010738 -0.001798 0.000074 0.000012 -0.000006 0.000007 14 H -0.001798 0.012682 0.000354 0.000011 0.000042 -0.000006 15 C 0.000074 0.000354 -0.002311 -0.004244 -0.001064 0.003647 16 H 0.000012 0.000011 -0.004244 -0.000423 0.000235 0.000326 17 H -0.000006 0.000042 -0.001064 0.000235 0.001810 -0.001078 18 H 0.000007 -0.000006 0.003647 0.000326 -0.001078 0.001680 19 O 0.000389 0.003339 -0.014766 -0.000440 -0.000821 0.000800 20 O 0.000401 -0.002239 0.000551 -0.000676 0.000214 -0.000051 21 O -0.000035 0.003318 0.000316 -0.000104 0.000117 -0.000025 22 H -0.000013 -0.000351 -0.000124 0.000014 -0.000020 0.000008 19 20 21 22 1 C -0.003737 0.000098 0.000037 -0.000013 2 H -0.001995 0.000102 0.000059 -0.000008 3 H 0.002107 -0.000137 -0.000083 0.000010 4 H 0.002316 -0.000123 -0.000022 0.000007 5 C -0.046160 0.000433 -0.001538 0.000191 6 C 0.054184 0.008875 0.004815 -0.000637 7 H -0.007384 -0.001509 -0.001695 0.000191 8 H 0.006200 0.000807 0.000714 -0.000073 9 C -0.147479 -0.041878 -0.022763 0.005725 10 H -0.026265 0.005533 -0.000286 0.000455 11 C 0.009938 -0.005570 0.006949 -0.001548 12 H -0.001703 -0.000238 -0.000708 0.000009 13 H 0.000389 0.000401 -0.000035 -0.000013 14 H 0.003339 -0.002239 0.003318 -0.000351 15 C -0.014766 0.000551 0.000316 -0.000124 16 H -0.000440 -0.000676 -0.000104 0.000014 17 H -0.000821 0.000214 0.000117 -0.000020 18 H 0.000800 -0.000051 -0.000025 0.000008 19 O 0.739142 0.008282 0.004174 -0.001010 20 O 0.008282 0.122531 -0.010317 0.000739 21 O 0.004174 -0.010317 0.014613 -0.002728 22 H -0.001010 0.000739 -0.002728 0.002105 Mulliken charges and spin densities: 1 2 1 C -1.511387 0.016700 2 H 0.301216 0.001428 3 H 0.292997 0.001294 4 H 0.262694 0.002574 5 C 1.954752 -0.048642 6 C -0.725421 -0.017076 7 H 0.330257 0.002416 8 H 0.243275 0.002125 9 C 0.990771 0.456658 10 H 0.302985 -0.106304 11 C -1.106252 0.013725 12 H 0.273973 0.003925 13 H 0.290886 0.018734 14 H 0.277712 0.000470 15 C -1.416502 -0.009877 16 H 0.334948 -0.000501 17 H 0.271234 -0.000993 18 H 0.276910 0.000664 19 O -0.978950 0.579113 20 O -0.519467 0.085830 21 O -0.337774 -0.005192 22 H 0.191143 0.002929 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.654480 0.021996 5 C 1.954752 -0.048642 6 C -0.151889 -0.012535 9 C 1.293755 0.350354 11 C -0.263680 0.036854 15 C -0.533410 -0.010707 19 O -0.978950 0.579113 20 O -0.519467 0.085830 21 O -0.146631 -0.002263 APT charges: 1 1 C -2.819611 2 H 0.674388 3 H 0.558064 4 H 0.852334 5 C 1.615931 6 C -1.330553 7 H 0.588731 8 H 0.602496 9 C 0.795686 10 H 0.428698 11 C -2.358316 12 H 0.544853 13 H 0.757245 14 H 0.722743 15 C -2.258280 16 H 0.322088 17 H 0.759087 18 H 0.797694 19 O -0.861053 20 O -0.168414 21 O -0.882637 22 H 0.658827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.734825 5 C 1.615931 6 C -0.139325 9 C 1.224384 11 C -0.333476 15 C -0.379411 19 O -0.861053 20 O -0.168414 21 O -0.223811 Electronic spatial extent (au): = 1431.6130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1809 Y= 0.2093 Z= -1.1685 Tot= 1.2008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0434 YY= -51.6168 ZZ= -59.2441 XY= -0.3028 XZ= 4.9629 YZ= -2.9413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0753 YY= 4.3513 ZZ= -3.2760 XY= -0.3028 XZ= 4.9629 YZ= -2.9413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8846 YYY= -11.1836 ZZZ= -4.1214 XYY= 15.9880 XXY= -4.6175 XXZ= 7.5954 XZZ= 9.6457 YZZ= -3.8148 YYZ= 6.4973 XYZ= -5.5153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.7918 YYYY= -420.2083 ZZZZ= -216.5667 XXXY= -13.2752 XXXZ= 8.6333 YYYX= -41.7540 YYYZ= -10.5582 ZZZX= 8.7895 ZZZY= -2.3950 XXYY= -252.9764 XXZZ= -228.1931 YYZZ= -106.1024 XXYZ= -17.3807 YYXZ= 9.6699 ZZXY= -5.8212 N-N= 5.040370229626D+02 E-N=-2.088227832283D+03 KE= 4.589469134233D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.795 -2.093 94.691 -3.979 -1.930 99.416 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01281 14.40606 5.14044 4.80534 2 H(1) 0.00168 7.51693 2.68223 2.50738 3 H(1) -0.00022 -0.98726 -0.35228 -0.32932 4 H(1) 0.00007 0.31354 0.11188 0.10458 5 C(13) -0.00314 -3.52964 -1.25947 -1.17736 6 C(13) -0.01018 -11.44149 -4.08261 -3.81647 7 H(1) 0.00018 0.80310 0.28657 0.26789 8 H(1) 0.00022 0.99467 0.35492 0.33178 9 C(13) 0.08804 98.97005 35.31497 33.01286 10 H(1) -0.01037 -46.34005 -16.53528 -15.45738 11 C(13) 0.00875 9.84188 3.51183 3.28290 12 H(1) 0.00036 1.61454 0.57611 0.53855 13 H(1) 0.01283 57.32835 20.45618 19.12268 14 H(1) 0.00200 8.93544 3.18839 2.98054 15 C(13) -0.00216 -2.42734 -0.86614 -0.80967 16 H(1) -0.00012 -0.52613 -0.18774 -0.17550 17 H(1) -0.00029 -1.31388 -0.46882 -0.43826 18 H(1) 0.00007 0.30085 0.10735 0.10035 19 O(17) 0.05557 -33.68490 -12.01961 -11.23607 20 O(17) 0.01452 -8.80114 -3.14047 -2.93575 21 O(17) 0.01781 -10.79622 -3.85236 -3.60123 22 H(1) 0.00068 3.05228 1.08913 1.01813 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.011644 -0.006133 -0.005511 2 Atom 0.001578 -0.002994 0.001416 3 Atom 0.001494 0.001873 -0.003367 4 Atom 0.009737 -0.005886 -0.003851 5 Atom -0.000093 -0.012994 0.013086 6 Atom 0.019194 -0.018968 -0.000226 7 Atom -0.000607 -0.006683 0.007290 8 Atom 0.000146 -0.000800 0.000654 9 Atom -0.182288 -0.236681 0.418969 10 Atom 0.082933 -0.102793 0.019860 11 Atom -0.000019 0.018354 -0.018335 12 Atom -0.005505 0.011451 -0.005946 13 Atom -0.002017 0.000412 0.001604 14 Atom 0.008407 -0.003722 -0.004685 15 Atom -0.001346 0.000535 0.000811 16 Atom -0.002768 0.004961 -0.002193 17 Atom -0.000125 -0.000558 0.000683 18 Atom -0.000188 0.003481 -0.003293 19 Atom 1.893640 -1.120268 -0.773372 20 Atom 0.094774 -0.235426 0.140652 21 Atom -0.034994 -0.003887 0.038880 22 Atom 0.000739 0.001624 -0.002363 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.012755 0.012670 -0.007446 2 Atom -0.000889 0.003685 -0.000380 3 Atom -0.006189 0.003049 -0.003180 4 Atom -0.000806 0.001932 -0.000562 5 Atom 0.001975 0.013990 -0.001248 6 Atom 0.008516 -0.006692 -0.004313 7 Atom 0.001016 0.004450 0.002128 8 Atom -0.004338 0.003249 -0.007452 9 Atom 0.071607 -0.256296 -0.195933 10 Atom 0.032354 -0.121916 -0.027820 11 Atom 0.031077 -0.010126 -0.014557 12 Atom 0.003900 -0.001390 0.002353 13 Atom 0.005620 -0.003909 -0.002522 14 Atom 0.007651 0.004333 0.002129 15 Atom 0.004602 0.002157 0.006760 16 Atom 0.002855 -0.000193 0.005461 17 Atom 0.002177 0.002156 0.002844 18 Atom 0.005796 0.001721 0.003216 19 Atom 0.201012 -1.044833 -0.068029 20 Atom 0.097925 -0.353557 -0.103477 21 Atom -0.000957 0.011767 -0.011997 22 Atom -0.005514 0.002280 -0.002279 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0133 -1.789 -0.638 -0.597 0.1262 0.8125 0.5692 1 C(13) Bbb -0.0120 -1.606 -0.573 -0.536 -0.5915 -0.3990 0.7007 Bcc 0.0253 3.395 1.211 1.132 0.7964 -0.4251 0.4302 Baa -0.0032 -1.713 -0.611 -0.571 0.2977 0.9412 -0.1599 2 H(1) Bbb -0.0021 -1.105 -0.394 -0.368 -0.6335 0.3200 0.7045 Bcc 0.0053 2.818 1.005 0.940 0.7142 -0.1084 0.6915 Baa -0.0049 -2.609 -0.931 -0.870 -0.1814 0.2777 0.9434 3 H(1) Bbb -0.0045 -2.405 -0.858 -0.802 0.7311 0.6797 -0.0594 Bcc 0.0094 5.013 1.789 1.672 -0.6577 0.6789 -0.3263 Baa -0.0060 -3.221 -1.149 -1.074 0.0214 0.9727 0.2312 4 H(1) Bbb -0.0040 -2.143 -0.765 -0.715 -0.1484 -0.2256 0.9629 Bcc 0.0101 5.364 1.914 1.789 0.9887 -0.0549 0.1396 Baa -0.0141 -1.887 -0.673 -0.630 -0.3519 0.9091 0.2231 5 C(13) Bbb -0.0079 -1.060 -0.378 -0.353 0.7676 0.4167 -0.4870 Bcc 0.0220 2.947 1.052 0.983 0.5357 0.0001 0.8444 Baa -0.0212 -2.843 -1.015 -0.948 -0.1816 0.9730 0.1422 6 C(13) Bbb -0.0022 -0.293 -0.105 -0.098 0.3256 -0.0770 0.9424 Bcc 0.0234 3.137 1.119 1.046 0.9279 0.2175 -0.3028 Baa -0.0070 -3.748 -1.337 -1.250 -0.0698 0.9896 -0.1254 7 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 0.9110 0.0120 -0.4122 Bcc 0.0096 5.139 1.834 1.714 0.4064 0.1430 0.9024 Baa -0.0077 -4.128 -1.473 -1.377 0.1684 0.7685 0.6173 8 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.8673 0.1821 -0.4633 Bcc 0.0102 5.462 1.949 1.822 0.4684 -0.6134 0.6358 Baa -0.2908 -39.024 -13.925 -13.017 -0.0519 0.9673 0.2483 9 C(13) Bbb -0.2767 -37.129 -13.249 -12.385 0.9410 -0.0359 0.3366 Bcc 0.5675 76.154 27.174 25.402 -0.3345 -0.2511 0.9083 Baa -0.1093 -58.300 -20.803 -19.447 -0.0780 0.9872 0.1391 10 H(1) Bbb -0.0744 -39.695 -14.164 -13.241 0.6192 -0.0614 0.7828 Bcc 0.1837 97.995 34.967 32.688 0.7813 0.1472 -0.6065 Baa -0.0238 -3.193 -1.139 -1.065 -0.4714 0.5777 0.6663 11 C(13) Bbb -0.0226 -3.037 -1.084 -1.013 0.6683 -0.2590 0.6973 Bcc 0.0464 6.230 2.223 2.078 0.5755 0.7740 -0.2640 Baa -0.0081 -4.330 -1.545 -1.444 0.6945 -0.2208 0.6847 12 H(1) Bbb -0.0044 -2.352 -0.839 -0.785 -0.6905 0.0628 0.7206 Bcc 0.0125 6.682 2.384 2.229 0.2021 0.9733 0.1088 Baa -0.0069 -3.662 -1.307 -1.222 0.8077 -0.5515 0.2086 13 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.1911 0.5795 0.7923 Bcc 0.0080 4.293 1.532 1.432 0.5578 0.6000 -0.5734 Baa -0.0074 -3.959 -1.413 -1.321 -0.4306 0.9023 -0.0203 14 H(1) Bbb -0.0060 -3.187 -1.137 -1.063 -0.2414 -0.0934 0.9659 Bcc 0.0134 7.147 2.550 2.384 0.8697 0.4208 0.2580 Baa -0.0069 -0.924 -0.330 -0.308 -0.4059 0.7401 -0.5362 15 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 0.8187 0.0337 -0.5733 Bcc 0.0096 1.282 0.457 0.428 0.4062 0.6717 0.6195 Baa -0.0060 -3.191 -1.138 -1.064 0.4784 -0.4889 0.7295 16 H(1) Bbb -0.0025 -1.314 -0.469 -0.438 0.8517 0.0558 -0.5211 Bcc 0.0084 4.505 1.607 1.503 0.2141 0.8705 0.4431 Baa -0.0029 -1.570 -0.560 -0.524 -0.2620 0.8288 -0.4943 17 H(1) Bbb -0.0019 -1.015 -0.362 -0.339 0.8107 -0.0888 -0.5786 Bcc 0.0048 2.585 0.922 0.862 0.5235 0.5524 0.6487 Baa -0.0049 -2.611 -0.932 -0.871 0.4772 -0.5828 0.6577 18 H(1) Bbb -0.0039 -2.087 -0.745 -0.696 -0.6796 0.2298 0.6967 Bcc 0.0088 4.698 1.676 1.567 0.5571 0.7795 0.2864 Baa -1.1350 82.130 29.306 27.396 0.2860 -0.6502 0.7039 19 O(17) Bbb -1.1325 81.945 29.240 27.334 0.1677 0.7572 0.6313 Bcc 2.2675 -164.075 -58.546 -54.730 0.9435 0.0625 -0.3256 Baa -0.2631 19.035 6.792 6.349 -0.1487 0.9814 0.1213 20 O(17) Bbb -0.2366 17.118 6.108 5.710 0.7260 0.0250 0.6873 Bcc 0.4996 -36.153 -12.900 -12.059 -0.6715 -0.1903 0.7162 Baa -0.0368 2.666 0.951 0.889 0.9870 -0.0288 -0.1579 21 O(17) Bbb -0.0069 0.498 0.178 0.166 0.0662 0.9692 0.2370 Bcc 0.0437 -3.165 -1.129 -1.056 0.1462 -0.2444 0.9586 Baa -0.0044 -2.329 -0.831 -0.777 0.7528 0.6471 -0.1206 22 H(1) Bbb -0.0034 -1.800 -0.642 -0.601 -0.1124 0.3069 0.9451 Bcc 0.0077 4.130 1.474 1.377 -0.6486 0.6979 -0.3038 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790072 -0.000662990 -0.000451164 2 1 0.002039405 -0.000133978 0.003461353 3 1 0.000092461 -0.003713723 -0.000954738 4 1 0.002922272 0.000986032 -0.002332289 5 6 0.003217965 0.001112751 0.004484646 6 6 0.000404435 0.000257423 0.002307509 7 1 -0.000057508 0.001291490 0.003798072 8 1 0.000427115 -0.003666266 0.001187297 9 6 0.001373344 -0.004441049 -0.005139041 10 1 -0.007858592 -0.000448259 0.001849701 11 6 -0.000594952 -0.000143460 -0.000238119 12 1 0.001425840 -0.003372505 -0.001462870 13 1 -0.001878566 -0.001697052 0.003595135 14 1 -0.003353679 0.000260283 -0.002069955 15 6 0.000088051 0.000920252 0.000070133 16 1 -0.002635832 0.002435363 -0.000020295 17 1 0.001681951 0.001211938 0.003482102 18 1 0.002249800 0.002018624 -0.002419204 19 8 0.004875366 -0.000087465 -0.011285707 20 8 0.009460893 0.003799165 0.011397810 21 8 -0.017529805 -0.006383933 -0.003961531 22 1 0.002859966 0.010457360 -0.005298844 ------------------------------------------------------------------- Cartesian Forces: Max 0.017529805 RMS 0.004298153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025309951 RMS 0.004907579 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39913 0.00182 0.00237 0.00267 0.00329 Eigenvalues --- 0.00364 0.00952 0.01212 0.03228 0.03480 Eigenvalues --- 0.03821 0.04202 0.04358 0.04380 0.04414 Eigenvalues --- 0.04418 0.04519 0.04590 0.04899 0.06389 Eigenvalues --- 0.07541 0.08341 0.09471 0.11807 0.11945 Eigenvalues --- 0.12087 0.12233 0.12609 0.13429 0.13939 Eigenvalues --- 0.14072 0.14161 0.14721 0.16931 0.17013 Eigenvalues --- 0.17918 0.19012 0.21538 0.23316 0.26059 Eigenvalues --- 0.26506 0.26766 0.27684 0.30184 0.31615 Eigenvalues --- 0.32340 0.32569 0.32730 0.32778 0.33005 Eigenvalues --- 0.33140 0.33193 0.33534 0.33606 0.33625 Eigenvalues --- 0.34140 0.37414 0.42242 0.46622 0.48303 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.70366 0.39205 0.24714 -0.15065 0.14363 D47 D46 A13 A20 D37 1 0.12963 -0.12667 -0.12635 -0.11422 0.10416 RFO step: Lambda0=1.874614842D-03 Lambda=-5.02837755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03771529 RMS(Int)= 0.00135374 Iteration 2 RMS(Cart)= 0.00139852 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00002539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 -0.00398 0.00000 -0.01203 -0.01203 2.06226 R2 2.06983 -0.00378 0.00000 -0.01096 -0.01096 2.05887 R3 2.07064 -0.00381 0.00000 -0.01103 -0.01103 2.05961 R4 2.89733 -0.00681 0.00000 -0.01832 -0.01832 2.87901 R5 2.94174 -0.01586 0.00000 -0.02649 -0.02649 2.91526 R6 2.90370 -0.00681 0.00000 -0.01778 -0.01778 2.88593 R7 2.71637 -0.00852 0.00000 -0.03261 -0.03261 2.68376 R8 2.07170 -0.00397 0.00000 -0.01149 -0.01149 2.06021 R9 2.07086 -0.00383 0.00000 -0.01156 -0.01156 2.05930 R10 2.90663 -0.01424 0.00000 -0.02401 -0.02401 2.88262 R11 2.39856 0.00530 0.00000 -0.07147 -0.07147 2.32709 R12 2.85870 -0.00659 0.00000 -0.01496 -0.01496 2.84374 R13 2.64378 -0.00961 0.00000 -0.01373 -0.01373 2.63005 R14 2.06781 -0.00387 0.00000 -0.01106 -0.01106 2.05675 R15 2.07883 -0.00433 0.00000 -0.01310 -0.01310 2.06573 R16 2.06439 -0.00391 0.00000 -0.01113 -0.01113 2.05326 R17 2.06921 -0.00350 0.00000 -0.01028 -0.01028 2.05893 R18 2.07466 -0.00399 0.00000 -0.01203 -0.01203 2.06263 R19 2.07081 -0.00383 0.00000 -0.01105 -0.01105 2.05976 R20 2.75581 -0.01778 0.00000 -0.07257 -0.07257 2.68323 R21 1.84387 -0.01205 0.00000 -0.02435 -0.02435 1.81952 A1 1.89802 0.00060 0.00000 0.00244 0.00243 1.90045 A2 1.88667 0.00061 0.00000 0.00280 0.00280 1.88947 A3 1.93119 -0.00055 0.00000 -0.00560 -0.00561 1.92558 A4 1.88909 0.00073 0.00000 0.00463 0.00463 1.89371 A5 1.92883 -0.00068 0.00000 -0.00305 -0.00305 1.92577 A6 1.92886 -0.00063 0.00000 -0.00083 -0.00083 1.92803 A7 1.95870 0.00218 0.00000 -0.00068 -0.00070 1.95801 A8 1.93635 -0.00208 0.00000 -0.00163 -0.00165 1.93470 A9 1.88014 0.00319 0.00000 0.00157 0.00157 1.88170 A10 1.95129 0.00136 0.00000 -0.00477 -0.00477 1.94651 A11 1.81567 -0.00596 0.00000 0.00215 0.00215 1.81782 A12 1.91636 0.00123 0.00000 0.00405 0.00406 1.92041 A13 1.97721 0.00777 0.00000 -0.00223 -0.00226 1.97496 A14 1.93159 0.00627 0.00000 -0.00039 -0.00036 1.93122 A15 1.82703 -0.02531 0.00000 -0.00761 -0.00762 1.81941 A16 1.88055 -0.00399 0.00000 0.00489 0.00488 1.88544 A17 1.95563 0.00912 0.00000 -0.00185 -0.00188 1.95375 A18 1.89063 0.00631 0.00000 0.00735 0.00735 1.89798 A19 1.64450 -0.00508 0.00000 0.02308 0.02305 1.66755 A20 2.07381 0.00136 0.00000 -0.01411 -0.01411 2.05970 A21 1.86732 0.00086 0.00000 0.00581 0.00575 1.87307 A22 1.91506 0.00235 0.00000 -0.00922 -0.00913 1.90593 A23 1.90749 0.00061 0.00000 -0.00091 -0.00104 1.90645 A24 2.01687 -0.00079 0.00000 -0.00025 -0.00026 2.01661 A25 1.91267 -0.00082 0.00000 -0.00588 -0.00589 1.90678 A26 1.91623 -0.00081 0.00000 -0.00350 -0.00350 1.91273 A27 1.94545 -0.00041 0.00000 -0.00007 -0.00007 1.94538 A28 1.89463 0.00074 0.00000 0.00278 0.00276 1.89740 A29 1.90058 0.00062 0.00000 0.00185 0.00184 1.90242 A30 1.89347 0.00075 0.00000 0.00505 0.00505 1.89851 A31 1.93308 -0.00082 0.00000 -0.00451 -0.00452 1.92857 A32 1.94211 -0.00076 0.00000 -0.00464 -0.00465 1.93746 A33 1.91718 -0.00044 0.00000 -0.00057 -0.00057 1.91661 A34 1.88891 0.00074 0.00000 0.00195 0.00193 1.89084 A35 1.88882 0.00072 0.00000 0.00505 0.00505 1.89387 A36 1.89236 0.00064 0.00000 0.00317 0.00317 1.89553 A37 1.91969 -0.00330 0.00000 0.00043 0.00043 1.92012 A38 1.74124 -0.00075 0.00000 0.02158 0.02158 1.76282 D1 1.10521 0.00198 0.00000 -0.00560 -0.00560 1.09961 D2 -1.09165 0.00012 0.00000 0.00251 0.00252 -1.08913 D3 3.09357 -0.00216 0.00000 -0.00246 -0.00246 3.09111 D4 -0.99814 0.00204 0.00000 -0.00298 -0.00299 -1.00113 D5 3.08818 0.00018 0.00000 0.00513 0.00513 3.09331 D6 0.99022 -0.00210 0.00000 0.00016 0.00016 0.99037 D7 -3.08881 0.00197 0.00000 -0.00625 -0.00625 -3.09506 D8 0.99752 0.00012 0.00000 0.00186 0.00187 0.99938 D9 -1.10045 -0.00216 0.00000 -0.00311 -0.00311 -1.10356 D10 -1.69366 -0.00237 0.00000 0.01641 0.01642 -1.67725 D11 0.42057 0.00249 0.00000 0.02090 0.02089 0.44146 D12 2.45392 -0.00107 0.00000 0.02513 0.02512 2.47905 D13 0.49504 -0.00237 0.00000 0.00995 0.00996 0.50501 D14 2.60927 0.00249 0.00000 0.01444 0.01444 2.62371 D15 -1.64056 -0.00107 0.00000 0.01867 0.01867 -1.62189 D16 2.56192 -0.00374 0.00000 0.01365 0.01365 2.57557 D17 -1.60704 0.00112 0.00000 0.01813 0.01813 -1.58891 D18 0.42632 -0.00244 0.00000 0.02236 0.02236 0.44868 D19 3.13191 -0.00045 0.00000 -0.00459 -0.00458 3.12733 D20 1.02995 -0.00033 0.00000 -0.00091 -0.00091 1.02904 D21 -1.06574 -0.00035 0.00000 -0.00152 -0.00152 -1.06726 D22 0.93092 -0.00276 0.00000 0.00123 0.00123 0.93215 D23 -1.17104 -0.00263 0.00000 0.00490 0.00489 -1.16614 D24 3.01646 -0.00266 0.00000 0.00429 0.00429 3.02075 D25 -1.07498 0.00300 0.00000 -0.00109 -0.00108 -1.07606 D26 3.10625 0.00312 0.00000 0.00259 0.00258 3.10883 D27 1.01056 0.00310 0.00000 0.00198 0.00198 1.01254 D28 -0.27813 0.00068 0.00000 -0.01684 -0.01690 -0.29504 D29 -2.28998 0.00069 0.00000 -0.01588 -0.01583 -2.30582 D30 1.67054 -0.00032 0.00000 -0.00837 -0.00831 1.66223 D31 -2.42774 0.00248 0.00000 -0.00806 -0.00814 -2.43588 D32 1.84360 0.00249 0.00000 -0.00710 -0.00707 1.83653 D33 -0.47907 0.00149 0.00000 0.00040 0.00045 -0.47862 D34 1.78331 -0.00212 0.00000 -0.01772 -0.01781 1.76551 D35 -0.22854 -0.00212 0.00000 -0.01676 -0.01673 -0.24528 D36 -2.55120 -0.00312 0.00000 -0.00925 -0.00922 -2.56042 D37 0.97672 -0.00204 0.00000 0.00663 0.00664 0.98336 D38 -1.10274 -0.00195 0.00000 0.00894 0.00894 -1.09380 D39 3.08186 -0.00208 0.00000 0.00498 0.00499 3.08684 D40 -0.88471 0.00204 0.00000 -0.00861 -0.00862 -0.89333 D41 -2.96417 0.00213 0.00000 -0.00630 -0.00632 -2.97049 D42 1.22042 0.00200 0.00000 -0.01026 -0.01027 1.21015 D43 -3.05049 -0.00010 0.00000 0.00036 0.00038 -3.05011 D44 1.15324 -0.00002 0.00000 0.00267 0.00268 1.15592 D45 -0.94535 -0.00015 0.00000 -0.00128 -0.00127 -0.94662 D46 -3.03812 0.00255 0.00000 0.01663 0.01662 -3.02151 D47 -1.27767 -0.00258 0.00000 0.04466 0.04463 -1.23304 D48 0.89205 0.00047 0.00000 0.03138 0.03141 0.92346 D49 1.99085 -0.00106 0.00000 -0.13169 -0.13169 1.85915 Item Value Threshold Converged? Maximum Force 0.025310 0.000450 NO RMS Force 0.004908 0.000300 NO Maximum Displacement 0.201599 0.001800 NO RMS Displacement 0.037361 0.001200 NO Predicted change in Energy=-1.669270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755777 0.702163 -0.006350 2 1 0 -3.181111 0.656536 -1.010313 3 1 0 -2.600135 1.746151 0.263632 4 1 0 -3.474373 0.268539 0.688970 5 6 0 -1.437783 -0.060272 0.045206 6 6 0 -0.368698 0.561445 -0.876972 7 1 0 -0.309514 0.077273 -1.851984 8 1 0 -0.568832 1.620483 -1.037923 9 6 0 0.931496 0.422076 -0.091504 10 1 0 0.391949 0.214959 0.995898 11 6 0 1.822659 1.629518 0.020154 12 1 0 1.257929 2.453602 0.452067 13 1 0 2.167369 1.923903 -0.974562 14 1 0 2.688485 1.428174 0.644952 15 6 0 -1.653343 -1.540012 -0.264867 16 1 0 -0.705592 -2.076926 -0.240626 17 1 0 -2.097651 -1.672064 -1.253059 18 1 0 -2.319325 -1.979852 0.477468 19 8 0 -0.899830 0.089803 1.350968 20 8 0 1.553851 -0.745170 -0.524179 21 8 0 2.692011 -1.016021 0.280409 22 1 0 2.373243 -1.756987 0.806182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091299 0.000000 3 H 1.089507 1.774185 0.000000 4 H 1.089899 1.767514 1.768768 0.000000 5 C 1.523507 2.160354 2.159152 2.161075 0.000000 6 C 2.544785 2.817178 2.771970 3.490441 1.542688 7 H 3.127468 3.047954 3.536655 4.063171 2.211614 8 H 2.586539 2.784593 2.415788 3.640340 2.180179 9 C 3.698876 4.220512 3.788366 4.477096 2.421741 10 H 3.339168 4.121484 3.439960 3.878855 2.080260 11 C 4.671484 5.200603 4.431026 5.509820 3.672396 12 H 4.403126 5.007303 3.926914 5.217788 3.708364 13 H 5.164054 5.496703 4.928876 6.110386 4.239575 14 H 5.530938 6.147153 5.311876 6.271165 4.427330 15 C 2.511880 2.777514 3.460432 2.738029 1.527168 16 H 3.461428 3.767284 4.296451 3.745864 2.164416 17 H 2.761226 2.579765 3.773199 3.071282 2.172278 18 H 2.760032 3.147492 3.742683 2.536558 2.156097 19 O 2.379461 3.331828 2.610905 2.664293 1.420187 20 O 4.575567 4.961952 4.907436 5.270898 3.121403 21 O 5.719509 6.241552 5.969647 6.311997 4.245465 22 H 5.745823 6.322626 6.107441 6.189597 4.240501 6 7 8 9 10 6 C 0.000000 7 H 1.090217 0.000000 8 H 1.089734 1.763926 0.000000 9 C 1.525414 2.181350 2.140764 0.000000 10 H 2.050921 2.936229 2.652362 1.231443 0.000000 11 C 2.597626 3.234274 2.615117 1.504843 2.236064 12 H 2.827105 3.662304 2.500243 2.128174 2.461138 13 H 2.880530 3.211676 2.753702 2.136038 3.155205 14 H 3.523328 4.128877 3.671399 2.154440 2.620903 15 C 2.537933 2.634469 3.429651 3.249806 2.975343 16 H 2.734855 2.719177 3.784867 2.991205 2.826009 17 H 2.849435 2.572222 3.636542 3.861395 3.849256 18 H 3.478166 3.701007 4.280543 4.081768 3.526609 19 O 2.338432 3.256921 2.856456 2.354758 1.345522 20 O 2.351148 2.431379 3.219631 1.391760 2.140677 21 O 3.632612 3.840775 4.395708 2.303445 2.705092 22 H 3.965650 4.198517 4.843948 2.762751 2.801802 11 12 13 14 15 11 C 0.000000 12 H 1.088386 0.000000 13 H 1.093137 1.772832 0.000000 14 H 1.086540 1.770650 1.772043 0.000000 15 C 4.712721 4.993842 5.205787 5.337544 0.000000 16 H 4.494194 4.986073 4.979879 4.958804 1.089540 17 H 5.281131 5.584666 5.585601 6.010077 1.091499 18 H 5.512959 5.696745 6.121937 6.059774 1.089978 19 O 3.399078 3.324379 4.263769 3.894317 2.415575 20 O 2.451061 3.357495 2.775464 2.716190 3.314379 21 O 2.796852 3.758237 3.239345 2.471233 4.410669 22 H 3.519858 4.370170 4.094189 3.204781 4.172245 16 17 18 19 20 16 H 0.000000 17 H 1.768265 0.000000 18 H 1.768960 1.771608 0.000000 19 O 2.695481 3.364507 2.657337 0.000000 20 O 2.638002 3.837169 4.186792 3.199048 0.000000 21 O 3.597319 5.071763 5.106985 3.907719 1.419906 22 H 3.267629 4.923067 4.709344 3.797425 1.861462 21 22 21 O 0.000000 22 H 0.962850 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 6 0 -2.753159 0.694421 -0.012634 2 1 0 -3.174825 0.647477 -1.018084 3 1 0 -2.602321 1.738908 0.258141 4 1 0 -3.472561 0.257963 0.680074 5 6 0 -1.432541 -0.063147 0.043324 6 6 0 -0.362561 0.562755 -0.874976 7 1 0 -0.298193 0.079055 -1.849894 8 1 0 -0.566050 1.621087 -1.036366 9 6 0 0.935399 0.427996 -0.085020 10 1 0 0.392840 0.218607 1.000446 11 6 0 1.821694 1.638697 0.030032 12 1 0 1.252420 2.460577 0.460177 13 1 0 2.168773 1.934609 -0.963407 14 1 0 2.686080 1.440397 0.657791 15 6 0 -1.641545 -1.543595 -0.267856 16 1 0 -0.691903 -2.077006 -0.240447 17 1 0 -2.081919 -1.677037 -1.257621 18 1 0 -2.308474 -1.986085 0.472049 19 8 0 -0.899694 0.088583 1.350987 20 8 0 1.563570 -0.736829 -0.515810 21 8 0 2.699918 -1.003674 0.292670 22 1 0 2.382066 -1.745949 0.817150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7192066 1.0445604 0.9065787 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 509.1335794171 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 = 509.1195552986 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.00D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000928 0.000754 -0.000232 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 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) = -461.989936637 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145778 0.000013780 -0.000044533 2 1 0.000026333 -0.000000943 -0.000012554 3 1 0.000007490 0.000005932 -0.000003743 4 1 -0.000002924 -0.000020054 -0.000008002 5 6 -0.000193435 -0.000446967 -0.000019366 6 6 0.000003525 0.000191691 -0.000179510 7 1 -0.000055466 0.000132238 -0.000056455 8 1 -0.000004694 0.000040305 0.000213092 9 6 0.000369673 -0.000098266 -0.000992067 10 1 -0.000903336 -0.000177671 0.001289003 11 6 0.000174758 0.000029244 -0.000190672 12 1 -0.000007409 0.000002651 0.000009565 13 1 -0.000003474 0.000023411 -0.000016384 14 1 0.000002915 0.000000889 0.000025906 15 6 0.000053506 -0.000133775 0.000023399 16 1 -0.000079666 -0.000010457 -0.000010698 17 1 0.000014659 0.000001871 -0.000014397 18 1 -0.000017737 0.000016176 -0.000000756 19 8 0.000374196 0.000339851 0.000089226 20 8 -0.001050830 0.000814548 -0.001370797 21 8 0.001591276 -0.000533727 0.000692508 22 1 -0.000153583 -0.000190727 0.000577234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591276 RMS 0.000421760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009929 RMS 0.000286213 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.39397 0.00004 0.00194 0.00239 0.00316 Eigenvalues --- 0.00333 0.00949 0.01196 0.03225 0.03484 Eigenvalues --- 0.03820 0.04202 0.04358 0.04377 0.04415 Eigenvalues --- 0.04419 0.04520 0.04590 0.04898 0.06389 Eigenvalues --- 0.07553 0.08340 0.09462 0.11809 0.11946 Eigenvalues --- 0.12086 0.12232 0.12610 0.13430 0.13939 Eigenvalues --- 0.14073 0.14161 0.14721 0.16984 0.17252 Eigenvalues --- 0.17917 0.19016 0.21540 0.23316 0.26065 Eigenvalues --- 0.26542 0.26833 0.27917 0.30235 0.31657 Eigenvalues --- 0.32337 0.32570 0.32730 0.32777 0.33005 Eigenvalues --- 0.33142 0.33197 0.33535 0.33613 0.33617 Eigenvalues --- 0.34167 0.37414 0.42506 0.46730 0.48391 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.70182 0.39329 0.24749 -0.14984 0.14598 D47 D46 A13 A20 D37 1 0.12816 -0.12811 -0.12595 -0.11417 0.10490 RFO step: Lambda0=7.853087787D-06 Lambda=-7.47656281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13238618 RMS(Int)= 0.05275790 Iteration 2 RMS(Cart)= 0.03492192 RMS(Int)= 0.03304045 Iteration 3 RMS(Cart)= 0.03215112 RMS(Int)= 0.01401649 Iteration 4 RMS(Cart)= 0.02314146 RMS(Int)= 0.00171976 Iteration 5 RMS(Cart)= 0.00163452 RMS(Int)= 0.00006033 Iteration 6 RMS(Cart)= 0.00000481 RMS(Int)= 0.00006027 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06226 0.00000 0.00000 -0.00064 -0.00064 2.06162 R2 2.05887 0.00001 0.00000 -0.00048 -0.00048 2.05839 R3 2.05961 0.00000 0.00000 -0.00039 -0.00039 2.05922 R4 2.87901 0.00010 0.00000 0.00009 0.00009 2.87910 R5 2.91526 0.00007 0.00000 -0.00312 -0.00312 2.91213 R6 2.88593 0.00013 0.00000 0.00034 0.00034 2.88627 R7 2.68376 0.00026 0.00000 0.00713 0.00713 2.69090 R8 2.06021 -0.00001 0.00000 -0.00017 -0.00017 2.06004 R9 2.05930 0.00001 0.00000 0.00020 0.00020 2.05950 R10 2.88262 0.00004 0.00000 -0.00225 -0.00225 2.88037 R11 2.32709 0.00156 0.00000 0.01398 0.01398 2.34107 R12 2.84374 0.00013 0.00000 -0.00030 -0.00030 2.84344 R13 2.63005 0.00013 0.00000 0.00921 0.00921 2.63926 R14 2.05675 0.00001 0.00000 0.00024 0.00024 2.05699 R15 2.06573 0.00002 0.00000 -0.00032 -0.00032 2.06541 R16 2.05326 0.00002 0.00000 0.00028 0.00028 2.05354 R17 2.05893 -0.00006 0.00000 -0.00183 -0.00183 2.05710 R18 2.06263 0.00001 0.00000 -0.00055 -0.00055 2.06208 R19 2.05976 0.00000 0.00000 -0.00023 -0.00023 2.05953 R20 2.68323 0.00201 0.00000 0.01222 0.01222 2.69545 R21 1.81952 0.00051 0.00000 0.00772 0.00772 1.82725 A1 1.90045 0.00001 0.00000 0.00003 0.00003 1.90048 A2 1.88947 0.00002 0.00000 -0.00009 -0.00009 1.88938 A3 1.92558 -0.00004 0.00000 -0.00536 -0.00536 1.92022 A4 1.89371 0.00001 0.00000 0.00213 0.00213 1.89584 A5 1.92577 0.00000 0.00000 0.00169 0.00168 1.92746 A6 1.92803 0.00000 0.00000 0.00166 0.00166 1.92969 A7 1.95801 0.00005 0.00000 -0.00074 -0.00075 1.95725 A8 1.93470 -0.00019 0.00000 -0.00326 -0.00327 1.93143 A9 1.88170 0.00011 0.00000 0.00039 0.00037 1.88207 A10 1.94651 0.00019 0.00000 0.00957 0.00958 1.95609 A11 1.81782 -0.00031 0.00000 -0.01204 -0.01206 1.80576 A12 1.92041 0.00014 0.00000 0.00557 0.00560 1.92601 A13 1.97496 0.00021 0.00000 0.01555 0.01550 1.99045 A14 1.93122 0.00014 0.00000 -0.01989 -0.02010 1.91113 A15 1.81941 -0.00066 0.00000 -0.00514 -0.00539 1.81401 A16 1.88544 -0.00009 0.00000 0.00675 0.00695 1.89239 A17 1.95375 0.00023 0.00000 0.01728 0.01722 1.97097 A18 1.89798 0.00018 0.00000 -0.01662 -0.01687 1.88112 A19 1.66755 -0.00028 0.00000 -0.00906 -0.00921 1.65834 A20 2.05970 0.00011 0.00000 0.00813 0.00807 2.06777 A21 1.87307 0.00013 0.00000 0.00521 0.00524 1.87832 A22 1.90593 0.00017 0.00000 0.02579 0.02575 1.93169 A23 1.90645 0.00006 0.00000 -0.01950 -0.01941 1.88703 A24 2.01661 -0.00020 0.00000 -0.01194 -0.01191 2.00470 A25 1.90678 -0.00001 0.00000 0.01146 0.01147 1.91825 A26 1.91273 0.00002 0.00000 -0.00618 -0.00620 1.90653 A27 1.94538 0.00000 0.00000 -0.00638 -0.00640 1.93898 A28 1.89740 -0.00001 0.00000 -0.00152 -0.00150 1.89589 A29 1.90242 0.00000 0.00000 0.00235 0.00235 1.90478 A30 1.89851 0.00001 0.00000 0.00034 0.00029 1.89880 A31 1.92857 0.00008 0.00000 0.00514 0.00514 1.93370 A32 1.93746 -0.00002 0.00000 -0.00424 -0.00424 1.93322 A33 1.91661 -0.00003 0.00000 -0.00173 -0.00175 1.91486 A34 1.89084 -0.00003 0.00000 -0.00379 -0.00378 1.88706 A35 1.89387 -0.00001 0.00000 0.00571 0.00570 1.89957 A36 1.89553 0.00001 0.00000 -0.00098 -0.00099 1.89454 A37 1.92012 0.00030 0.00000 0.00666 0.00666 1.92678 A38 1.76282 0.00026 0.00000 0.02326 0.02326 1.78608 D1 1.09961 0.00013 0.00000 -0.00458 -0.00458 1.09503 D2 -1.08913 -0.00001 0.00000 -0.01413 -0.01412 -1.10325 D3 3.09111 -0.00015 0.00000 -0.01925 -0.01926 3.07185 D4 -1.00113 0.00014 0.00000 -0.00225 -0.00224 -1.00337 D5 3.09331 0.00000 0.00000 -0.01180 -0.01179 3.08153 D6 0.99037 -0.00013 0.00000 -0.01692 -0.01693 0.97345 D7 -3.09506 0.00013 0.00000 -0.00706 -0.00706 -3.10212 D8 0.99938 -0.00002 0.00000 -0.01661 -0.01661 0.98278 D9 -1.10356 -0.00015 0.00000 -0.02174 -0.02175 -1.12530 D10 -1.67725 0.00002 0.00000 0.10746 0.10752 -1.56973 D11 0.44146 0.00015 0.00000 0.11259 0.11251 0.55397 D12 2.47905 0.00006 0.00000 0.08091 0.08096 2.56001 D13 0.50501 -0.00004 0.00000 0.10999 0.11005 0.61506 D14 2.62371 0.00009 0.00000 0.11512 0.11505 2.73876 D15 -1.62189 0.00000 0.00000 0.08343 0.08350 -1.53839 D16 2.57557 0.00004 0.00000 0.11434 0.11436 2.68993 D17 -1.58891 0.00017 0.00000 0.11947 0.11936 -1.46955 D18 0.44868 0.00008 0.00000 0.08779 0.08781 0.53649 D19 3.12733 -0.00001 0.00000 -0.00281 -0.00281 3.12452 D20 1.02904 -0.00001 0.00000 0.00132 0.00133 1.03037 D21 -1.06726 0.00000 0.00000 0.00639 0.00639 -1.06087 D22 0.93215 -0.00008 0.00000 -0.00657 -0.00657 0.92558 D23 -1.16614 -0.00008 0.00000 -0.00244 -0.00242 -1.16857 D24 3.02075 -0.00006 0.00000 0.00263 0.00264 3.02338 D25 -1.07606 0.00010 0.00000 -0.00082 -0.00084 -1.07690 D26 3.10883 0.00010 0.00000 0.00332 0.00330 3.11214 D27 1.01254 0.00012 0.00000 0.00838 0.00836 1.02090 D28 -0.29504 -0.00001 0.00000 -0.10140 -0.10147 -0.39650 D29 -2.30582 -0.00007 0.00000 -0.12920 -0.12920 -2.43502 D30 1.66223 -0.00002 0.00000 -0.12452 -0.12456 1.53767 D31 -2.43588 0.00004 0.00000 -0.12667 -0.12674 -2.56262 D32 1.83653 -0.00003 0.00000 -0.15446 -0.15447 1.68205 D33 -0.47862 0.00003 0.00000 -0.14978 -0.14983 -0.62845 D34 1.76551 -0.00011 0.00000 -0.13484 -0.13479 1.63072 D35 -0.24528 -0.00017 0.00000 -0.16263 -0.16252 -0.40779 D36 -2.56042 -0.00012 0.00000 -0.15795 -0.15788 -2.71829 D37 0.98336 -0.00009 0.00000 0.03716 0.03722 1.02058 D38 -1.09380 -0.00009 0.00000 0.03582 0.03590 -1.05790 D39 3.08684 -0.00011 0.00000 0.04362 0.04367 3.13051 D40 -0.89333 0.00009 0.00000 0.02695 0.02685 -0.86648 D41 -2.97049 0.00009 0.00000 0.02560 0.02553 -2.94496 D42 1.21015 0.00007 0.00000 0.03340 0.03329 1.24345 D43 -3.05011 0.00002 0.00000 0.04090 0.04093 -3.00918 D44 1.15592 0.00002 0.00000 0.03956 0.03960 1.19553 D45 -0.94662 0.00000 0.00000 0.04736 0.04737 -0.89925 D46 -3.02151 0.00028 0.00000 0.16966 0.16967 -2.85183 D47 -1.23304 0.00005 0.00000 0.15391 0.15382 -1.07922 D48 0.92346 0.00018 0.00000 0.16374 0.16382 1.08728 D49 1.85915 -0.00059 0.00000 -0.73811 -0.73811 1.12104 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.725607 0.001800 NO RMS Displacement 0.164698 0.001200 NO Predicted change in Energy=-7.121620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778075 0.625682 0.021321 2 1 0 -3.193781 0.599942 -0.987004 3 1 0 -2.680726 1.663867 0.336222 4 1 0 -3.475378 0.122855 0.690918 5 6 0 -1.421030 -0.066512 0.043856 6 6 0 -0.389080 0.649112 -0.849313 7 1 0 -0.368012 0.290585 -1.878582 8 1 0 -0.597928 1.718685 -0.861312 9 6 0 0.933618 0.441296 -0.120931 10 1 0 0.417150 0.247480 0.988312 11 6 0 1.907213 1.586972 -0.060827 12 1 0 1.440026 2.445662 0.417974 13 1 0 2.195776 1.867984 -1.076868 14 1 0 2.800608 1.312365 0.493540 15 6 0 -1.563771 -1.544302 -0.314695 16 1 0 -0.593147 -2.037126 -0.316037 17 1 0 -2.005049 -1.661054 -1.305844 18 1 0 -2.208280 -2.038360 0.412151 19 8 0 -0.880784 0.075356 1.353694 20 8 0 1.475417 -0.766989 -0.564879 21 8 0 2.493879 -1.213166 0.328538 22 1 0 1.998383 -1.373012 1.143338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090960 0.000000 3 H 1.089251 1.773722 0.000000 4 H 1.089690 1.767012 1.769745 0.000000 5 C 1.523553 2.156266 2.160213 2.162151 0.000000 6 C 2.542804 2.808509 2.772518 3.489196 1.541035 7 H 3.087123 2.979192 3.484236 4.035615 2.220841 8 H 2.593596 2.829459 2.403151 3.638105 2.164198 9 C 3.718992 4.220269 3.842804 4.494413 2.414412 10 H 3.359698 4.130971 3.468170 3.905861 2.090333 11 C 4.783593 5.277516 4.605729 5.628592 3.717818 12 H 4.611078 5.181970 4.195054 5.443448 3.825783 13 H 5.242950 5.537448 5.081216 6.191327 4.252008 14 H 5.640588 6.215485 5.494844 6.390766 4.463826 15 C 2.509237 2.776097 3.458847 2.728537 1.527350 16 H 3.460963 3.763990 4.298926 3.739884 2.167540 17 H 2.754650 2.574266 3.769352 3.054711 2.169178 18 H 2.752186 3.144755 3.733021 2.520734 2.154899 19 O 2.382811 3.332269 2.607375 2.678329 1.423962 20 O 4.513907 4.883451 4.898424 5.184517 3.041485 21 O 5.591892 6.112896 5.920635 6.127667 4.089300 22 H 5.297948 5.948905 5.636322 5.692483 3.822066 6 7 8 9 10 6 C 0.000000 7 H 1.090128 0.000000 8 H 1.089839 1.768381 0.000000 9 C 1.524224 2.192325 2.127327 0.000000 10 H 2.046505 2.972780 2.572147 1.238840 0.000000 11 C 2.602740 3.187711 2.633223 1.504684 2.261685 12 H 2.859937 3.631463 2.513628 2.136433 2.490695 13 H 2.866864 3.115115 2.805982 2.131266 3.170885 14 H 3.523815 4.087927 3.681137 2.149881 2.657000 15 C 2.544951 2.691169 3.446553 3.196419 2.971928 16 H 2.746252 2.812556 3.795190 2.917473 2.818058 17 H 2.855983 2.610903 3.687850 3.802585 3.843527 18 H 3.481851 3.749404 4.281393 4.037870 3.528443 19 O 2.328993 3.279766 2.772506 2.366534 1.359324 20 O 2.358515 2.498501 3.250417 1.396635 2.135762 21 O 3.628618 3.914469 4.423887 2.318121 2.623280 22 H 3.709397 4.183227 4.507555 2.454347 2.269433 11 12 13 14 15 11 C 0.000000 12 H 1.088514 0.000000 13 H 1.092966 1.771841 0.000000 14 H 1.086685 1.772358 1.772206 0.000000 15 C 4.681565 5.047713 5.134081 5.278408 0.000000 16 H 4.410331 4.976740 4.858686 4.836535 1.088571 17 H 5.235029 5.630737 5.491217 5.930711 1.091207 18 H 5.504909 5.780711 6.072265 6.026852 1.089858 19 O 3.472576 3.446749 4.311191 3.977776 2.423486 20 O 2.445741 3.359818 2.779232 2.683300 3.146977 21 O 2.887309 3.808625 3.399634 2.549435 4.121641 22 H 3.196847 3.926854 3.933489 2.876987 3.852809 16 17 18 19 20 16 H 0.000000 17 H 1.764827 0.000000 18 H 1.771698 1.770640 0.000000 19 O 2.708009 3.369307 2.667685 0.000000 20 O 2.440107 3.669062 4.017536 3.153117 0.000000 21 O 3.259466 4.807511 4.774750 3.754942 1.426371 22 H 3.047433 4.702013 4.321266 3.229802 1.886469 21 22 21 O 0.000000 22 H 0.966937 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 6 0 -2.759981 0.645605 0.033702 2 1 0 -3.167666 0.657749 -0.978148 3 1 0 -2.667237 1.671146 0.388852 4 1 0 -3.461517 0.116312 0.678001 5 6 0 -1.401746 -0.044586 0.040545 6 6 0 -0.364245 0.706486 -0.816351 7 1 0 -0.334325 0.387648 -1.858381 8 1 0 -0.575174 1.775371 -0.789088 9 6 0 0.953087 0.473246 -0.085943 10 1 0 0.428281 0.236226 1.010926 11 6 0 1.923838 1.617472 0.025693 12 1 0 1.451137 2.456397 0.533256 13 1 0 2.219834 1.937661 -0.976525 14 1 0 2.813390 1.323404 0.576245 15 6 0 -1.538638 -1.507817 -0.375399 16 1 0 -0.567030 -1.998542 -0.387865 17 1 0 -1.971844 -1.587321 -1.373771 18 1 0 -2.187853 -2.030448 0.326860 19 8 0 -0.872142 0.047991 1.359111 20 8 0 1.500836 -0.716222 -0.571461 21 8 0 2.513127 -1.194492 0.312315 22 1 0 2.011545 -1.386263 1.116433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6361275 1.0854275 0.9326978 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 511.1421294710 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 = 511.1277954346 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.021899 0.001224 0.008236 Ang= -2.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 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) = -461.988117757 A.U. after 20 cycles NFock= 20 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320219 0.000358180 0.000465903 2 1 -0.000045769 -0.000041994 -0.000039611 3 1 -0.000107395 0.000160891 0.000058544 4 1 -0.000008945 0.000013995 0.000068765 5 6 0.000255610 -0.000663705 -0.000211021 6 6 0.000013961 0.000708455 0.001462253 7 1 0.000227353 -0.000530205 0.000192170 8 1 -0.000081776 0.000223725 -0.000813943 9 6 0.001498232 -0.003136400 0.000173031 10 1 0.002039340 0.001549090 -0.003404138 11 6 -0.000463864 0.000224019 0.000490533 12 1 0.000045225 0.000016547 0.000150694 13 1 0.000169503 -0.000045210 0.000138109 14 1 0.000428460 0.000145997 -0.000001590 15 6 0.000113546 -0.000035588 0.000005032 16 1 -0.000670156 -0.000124833 0.000276582 17 1 -0.000231296 0.000047299 -0.000106598 18 1 -0.000099072 -0.000006792 0.000032354 19 8 -0.001708884 -0.000641112 -0.000262997 20 8 -0.000794326 -0.000551401 0.003581053 21 8 -0.000145072 0.004969632 -0.000982650 22 1 -0.000754892 -0.002640590 -0.001272475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969632 RMS 0.001157724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005360615 RMS 0.001090343 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.39195 0.00172 0.00236 0.00249 0.00332 Eigenvalues --- 0.00686 0.00977 0.01202 0.03236 0.03487 Eigenvalues --- 0.03820 0.04209 0.04358 0.04380 0.04415 Eigenvalues --- 0.04420 0.04520 0.04596 0.04914 0.06388 Eigenvalues --- 0.07553 0.08341 0.09472 0.11809 0.11945 Eigenvalues --- 0.12086 0.12232 0.12615 0.13431 0.13948 Eigenvalues --- 0.14074 0.14161 0.14722 0.16993 0.17261 Eigenvalues --- 0.17918 0.19023 0.21544 0.23326 0.26069 Eigenvalues --- 0.26552 0.26837 0.27919 0.30237 0.31657 Eigenvalues --- 0.32337 0.32570 0.32730 0.32777 0.33006 Eigenvalues --- 0.33142 0.33198 0.33535 0.33613 0.33618 Eigenvalues --- 0.34167 0.37418 0.42568 0.46777 0.48391 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.70148 0.39303 0.24874 -0.15279 0.14584 D47 A13 D46 A20 D37 1 0.13079 -0.12920 -0.12501 -0.11395 0.10534 RFO step: Lambda0=1.170246411D-04 Lambda=-3.17902960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05658783 RMS(Int)= 0.02722345 Iteration 2 RMS(Cart)= 0.03170150 RMS(Int)= 0.00847477 Iteration 3 RMS(Cart)= 0.01326294 RMS(Int)= 0.00056711 Iteration 4 RMS(Cart)= 0.00057308 RMS(Int)= 0.00001522 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06162 0.00005 0.00000 0.00050 0.00050 2.06212 R2 2.05839 0.00016 0.00000 0.00041 0.00041 2.05880 R3 2.05922 0.00004 0.00000 0.00028 0.00028 2.05949 R4 2.87910 0.00007 0.00000 0.00089 0.00089 2.87999 R5 2.91213 0.00207 0.00000 0.00136 0.00136 2.91350 R6 2.88627 0.00015 0.00000 -0.00048 -0.00048 2.88579 R7 2.69090 -0.00095 0.00000 -0.00441 -0.00441 2.68649 R8 2.06004 0.00000 0.00000 0.00026 0.00026 2.06030 R9 2.05950 0.00024 0.00000 0.00043 0.00043 2.05992 R10 2.88037 0.00114 0.00000 0.00084 0.00084 2.88120 R11 2.34107 -0.00414 0.00000 -0.00285 -0.00285 2.33822 R12 2.84344 0.00041 0.00000 0.00165 0.00165 2.84509 R13 2.63926 -0.00262 0.00000 -0.01134 -0.01134 2.62792 R14 2.05699 0.00006 0.00000 -0.00007 -0.00007 2.05693 R15 2.06541 -0.00009 0.00000 0.00021 0.00021 2.06561 R16 2.05354 0.00031 0.00000 0.00032 0.00032 2.05386 R17 2.05710 -0.00054 0.00000 0.00001 0.00001 2.05711 R18 2.06208 0.00019 0.00000 0.00057 0.00057 2.06266 R19 2.05953 0.00008 0.00000 0.00028 0.00028 2.05982 R20 2.69545 -0.00278 0.00000 -0.00551 -0.00551 2.68994 R21 1.82725 -0.00025 0.00000 -0.00437 -0.00437 1.82288 A1 1.90048 -0.00004 0.00000 0.00007 0.00007 1.90055 A2 1.88938 0.00000 0.00000 -0.00014 -0.00014 1.88924 A3 1.92022 -0.00001 0.00000 0.00311 0.00311 1.92333 A4 1.89584 -0.00009 0.00000 -0.00139 -0.00140 1.89445 A5 1.92746 0.00018 0.00000 -0.00050 -0.00050 1.92696 A6 1.92969 -0.00005 0.00000 -0.00119 -0.00119 1.92850 A7 1.95725 -0.00104 0.00000 -0.00209 -0.00209 1.95517 A8 1.93143 -0.00007 0.00000 -0.00037 -0.00037 1.93106 A9 1.88207 -0.00041 0.00000 -0.00070 -0.00070 1.88137 A10 1.95609 0.00098 0.00000 0.00163 0.00163 1.95772 A11 1.80576 0.00089 0.00000 0.00269 0.00269 1.80845 A12 1.92601 -0.00036 0.00000 -0.00108 -0.00109 1.92493 A13 1.99045 -0.00165 0.00000 -0.00172 -0.00171 1.98875 A14 1.91113 -0.00129 0.00000 0.00349 0.00347 1.91460 A15 1.81401 0.00536 0.00000 0.00457 0.00456 1.81857 A16 1.89239 0.00085 0.00000 -0.00431 -0.00431 1.88808 A17 1.97097 -0.00178 0.00000 -0.00402 -0.00401 1.96696 A18 1.88112 -0.00147 0.00000 0.00275 0.00273 1.88384 A19 1.65834 0.00047 0.00000 -0.00245 -0.00255 1.65580 A20 2.06777 -0.00063 0.00000 -0.00544 -0.00548 2.06229 A21 1.87832 0.00112 0.00000 0.00296 0.00297 1.88128 A22 1.93169 -0.00061 0.00000 -0.01364 -0.01369 1.91800 A23 1.88703 0.00062 0.00000 0.01421 0.01424 1.90127 A24 2.00470 -0.00067 0.00000 0.00477 0.00480 2.00949 A25 1.91825 -0.00002 0.00000 -0.00488 -0.00488 1.91338 A26 1.90653 0.00010 0.00000 0.00334 0.00334 1.90987 A27 1.93898 0.00037 0.00000 0.00394 0.00394 1.94292 A28 1.89589 0.00002 0.00000 0.00077 0.00077 1.89666 A29 1.90478 -0.00017 0.00000 -0.00208 -0.00208 1.90270 A30 1.89880 -0.00030 0.00000 -0.00111 -0.00112 1.89768 A31 1.93370 0.00056 0.00000 0.00031 0.00031 1.93401 A32 1.93322 -0.00014 0.00000 0.00177 0.00176 1.93499 A33 1.91486 -0.00017 0.00000 -0.00090 -0.00090 1.91396 A34 1.88706 0.00000 0.00000 0.00302 0.00302 1.89008 A35 1.89957 -0.00025 0.00000 -0.00385 -0.00385 1.89572 A36 1.89454 0.00000 0.00000 -0.00042 -0.00042 1.89412 A37 1.92678 -0.00127 0.00000 -0.00694 -0.00694 1.91984 A38 1.78608 -0.00085 0.00000 -0.01678 -0.01678 1.76930 D1 1.09503 0.00010 0.00000 0.00275 0.00275 1.09779 D2 -1.10325 -0.00035 0.00000 0.00248 0.00248 -1.10077 D3 3.07185 0.00039 0.00000 0.00447 0.00447 3.07632 D4 -1.00337 0.00005 0.00000 0.00098 0.00098 -1.00240 D5 3.08153 -0.00041 0.00000 0.00070 0.00070 3.08223 D6 0.97345 0.00034 0.00000 0.00270 0.00270 0.97614 D7 -3.10212 0.00007 0.00000 0.00382 0.00382 -3.09831 D8 0.98278 -0.00039 0.00000 0.00354 0.00354 0.98632 D9 -1.12530 0.00036 0.00000 0.00554 0.00554 -1.11977 D10 -1.56973 0.00011 0.00000 -0.03719 -0.03719 -1.60692 D11 0.55397 -0.00090 0.00000 -0.04136 -0.04137 0.51260 D12 2.56001 -0.00044 0.00000 -0.03437 -0.03436 2.52564 D13 0.61506 -0.00003 0.00000 -0.03804 -0.03804 0.57702 D14 2.73876 -0.00104 0.00000 -0.04222 -0.04222 2.69654 D15 -1.53839 -0.00058 0.00000 -0.03522 -0.03522 -1.57360 D16 2.68993 0.00056 0.00000 -0.03692 -0.03692 2.65302 D17 -1.46955 -0.00045 0.00000 -0.04110 -0.04110 -1.51065 D18 0.53649 0.00001 0.00000 -0.03410 -0.03409 0.50240 D19 3.12452 0.00021 0.00000 0.00748 0.00748 3.13200 D20 1.03037 -0.00007 0.00000 0.00232 0.00232 1.03269 D21 -1.06087 0.00014 0.00000 0.00230 0.00230 -1.05856 D22 0.92558 0.00088 0.00000 0.00929 0.00929 0.93487 D23 -1.16857 0.00061 0.00000 0.00413 0.00412 -1.16444 D24 3.02338 0.00082 0.00000 0.00411 0.00411 3.02749 D25 -1.07690 -0.00058 0.00000 0.00568 0.00568 -1.07123 D26 3.11214 -0.00085 0.00000 0.00052 0.00052 3.11265 D27 1.02090 -0.00064 0.00000 0.00050 0.00050 1.02140 D28 -0.39650 -0.00030 0.00000 0.03658 0.03658 -0.35992 D29 -2.43502 0.00036 0.00000 0.05653 0.05652 -2.37850 D30 1.53767 0.00078 0.00000 0.05153 0.05153 1.58920 D31 -2.56262 -0.00086 0.00000 0.03795 0.03795 -2.52467 D32 1.68205 -0.00020 0.00000 0.05790 0.05789 1.73994 D33 -0.62845 0.00022 0.00000 0.05290 0.05290 -0.57555 D34 1.63072 0.00016 0.00000 0.04393 0.04393 1.67465 D35 -0.40779 0.00083 0.00000 0.06387 0.06388 -0.34392 D36 -2.71829 0.00124 0.00000 0.05888 0.05888 -2.65941 D37 1.02058 -0.00014 0.00000 -0.00785 -0.00783 1.01276 D38 -1.05790 -0.00020 0.00000 -0.00789 -0.00786 -1.06576 D39 3.13051 -0.00013 0.00000 -0.01115 -0.01112 3.11939 D40 -0.86648 0.00005 0.00000 0.00786 0.00782 -0.85866 D41 -2.94496 -0.00001 0.00000 0.00782 0.00779 -2.93717 D42 1.24345 0.00007 0.00000 0.00456 0.00452 1.24797 D43 -3.00918 0.00021 0.00000 -0.00381 -0.00380 -3.01297 D44 1.19553 0.00015 0.00000 -0.00384 -0.00383 1.19170 D45 -0.89925 0.00022 0.00000 -0.00710 -0.00710 -0.90634 D46 -2.85183 -0.00100 0.00000 -0.07848 -0.07847 -2.93030 D47 -1.07922 0.00021 0.00000 -0.07448 -0.07450 -1.15372 D48 1.08728 -0.00058 0.00000 -0.07786 -0.07784 1.00943 D49 1.12104 0.00532 0.00000 0.47640 0.47640 1.59744 Item Value Threshold Converged? Maximum Force 0.005361 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.538202 0.001800 NO RMS Displacement 0.086603 0.001200 NO Predicted change in Energy=-1.981804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768535 0.656238 0.003141 2 1 0 -3.186371 0.618585 -1.004216 3 1 0 -2.648773 1.698565 0.296658 4 1 0 -3.476205 0.183556 0.683964 5 6 0 -1.426442 -0.064742 0.043426 6 6 0 -0.378743 0.612882 -0.862202 7 1 0 -0.339743 0.207690 -1.873625 8 1 0 -0.588250 1.680387 -0.931340 9 6 0 0.935079 0.440112 -0.108124 10 1 0 0.400771 0.249262 0.991460 11 6 0 1.867936 1.619031 -0.026678 12 1 0 1.355847 2.459001 0.439158 13 1 0 2.173711 1.911018 -1.034676 14 1 0 2.756370 1.380697 0.552230 15 6 0 -1.600861 -1.545753 -0.285518 16 1 0 -0.642410 -2.061531 -0.266994 17 1 0 -2.040297 -1.674827 -1.276292 18 1 0 -2.259764 -2.009385 0.448655 19 8 0 -0.889199 0.089999 1.350503 20 8 0 1.518920 -0.746505 -0.538167 21 8 0 2.596063 -1.099145 0.323010 22 1 0 2.147923 -1.657817 0.969198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091226 0.000000 3 H 1.089468 1.774160 0.000000 4 H 1.089837 1.767259 1.769153 0.000000 5 C 1.524025 2.159130 2.160434 2.161821 0.000000 6 C 2.542009 2.811224 2.770325 3.488441 1.541756 7 H 3.102012 3.004663 3.502065 4.047127 2.220409 8 H 2.583753 2.807662 2.398763 3.631803 2.167536 9 C 3.711583 4.221515 3.819888 4.489170 2.419634 10 H 3.344684 4.121494 3.447165 3.889706 2.082324 11 C 4.735475 5.244282 4.528966 5.579018 3.700396 12 H 4.522233 5.109032 4.078670 5.346616 3.777170 13 H 5.203589 5.513782 5.007388 6.152999 4.245825 14 H 5.599189 6.190276 5.420510 6.347873 4.454671 15 C 2.509094 2.777540 3.458706 2.728978 1.527095 16 H 3.461163 3.768057 4.299013 3.738333 2.167540 17 H 2.757018 2.578226 3.771497 3.059088 2.170449 18 H 2.750069 3.142556 3.731397 2.518747 2.154129 19 O 2.380738 3.331832 2.606564 2.673130 1.421627 20 O 4.543454 4.921427 4.903567 5.225887 3.078670 21 O 5.653548 6.176461 5.944425 6.216756 4.162776 22 H 5.519029 6.126260 5.892869 5.924764 4.021321 6 7 8 9 10 6 C 0.000000 7 H 1.090265 0.000000 8 H 1.090064 1.765926 0.000000 9 C 1.524668 2.190019 2.129906 0.000000 10 H 2.043508 2.959527 2.592960 1.237333 0.000000 11 C 2.599616 3.205767 2.618211 1.505558 2.250654 12 H 2.847893 3.645873 2.502802 2.133653 2.469848 13 H 2.868784 3.150017 2.773500 2.134542 3.163854 14 H 3.524073 4.104465 3.671142 2.153571 2.649890 15 C 2.546732 2.680870 3.442448 3.225852 2.976455 16 H 2.752504 2.796825 3.800821 2.961744 2.830494 17 H 2.857595 2.606255 3.672179 3.832813 3.847549 18 H 3.483227 3.740974 4.279341 4.064119 3.531936 19 O 2.330244 3.272729 2.797626 2.361814 1.348444 20 O 2.356705 2.479630 3.237987 1.390636 2.140459 21 O 3.631148 3.892554 4.408973 2.305224 2.661641 22 H 3.859292 4.213103 4.716174 2.651965 2.586500 11 12 13 14 15 11 C 0.000000 12 H 1.088479 0.000000 13 H 1.093076 1.772392 0.000000 14 H 1.086855 1.771155 1.771723 0.000000 15 C 4.702703 5.030440 5.172803 5.315205 0.000000 16 H 4.461628 4.992683 4.929605 4.906299 1.088577 17 H 5.261685 5.618283 5.538459 5.973922 1.091511 18 H 5.516272 5.747974 6.101272 6.055162 1.090008 19 O 3.440401 3.388650 4.287961 3.948838 2.420477 20 O 2.445239 3.355149 2.781672 2.691697 3.230428 21 O 2.835654 3.769884 3.329079 2.495567 4.264263 22 H 3.436262 4.225697 4.093013 3.126761 3.954776 16 17 18 19 20 16 H 0.000000 17 H 1.767006 0.000000 18 H 1.769381 1.770744 0.000000 19 O 2.703013 3.367445 2.664430 0.000000 20 O 2.544440 3.751618 4.104527 3.172672 0.000000 21 O 3.429577 4.938119 4.942002 3.823200 1.423453 22 H 3.078492 4.752231 4.452221 3.524821 1.870369 21 22 21 O 0.000000 22 H 0.964626 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 6 0 -2.757443 0.668618 0.017060 2 1 0 -3.171643 0.660446 -0.992467 3 1 0 -2.637890 1.701926 0.340975 4 1 0 -3.467973 0.177138 0.681393 5 6 0 -1.416099 -0.054472 0.041362 6 6 0 -0.364555 0.648038 -0.840537 7 1 0 -0.322211 0.272174 -1.863088 8 1 0 -0.572930 1.717288 -0.879586 9 6 0 0.946372 0.452354 -0.087021 10 1 0 0.407912 0.230340 1.004658 11 6 0 1.879898 1.627564 0.031794 12 1 0 1.366810 2.454212 0.519831 13 1 0 2.189578 1.948240 -0.966245 14 1 0 2.766025 1.371793 0.606784 15 6 0 -1.590542 -1.525208 -0.330827 16 1 0 -0.632589 -2.042195 -0.323739 17 1 0 -2.026478 -1.625221 -1.326495 18 1 0 -2.252493 -2.009226 0.387271 19 8 0 -0.883487 0.061977 1.354293 20 8 0 1.530795 -0.721898 -0.549028 21 8 0 2.604508 -1.100249 0.305494 22 1 0 2.153560 -1.676924 0.933662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6754215 1.0653454 0.9194302 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 510.1168596436 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 = 510.1026998324 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007315 -0.000796 -0.003545 Ang= 0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 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) = -461.989865277 A.U. after 18 cycles NFock= 18 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028585 0.000020190 0.000099732 2 1 -0.000018909 -0.000009706 0.000006873 3 1 0.000012416 -0.000015008 -0.000015018 4 1 -0.000010779 0.000024874 0.000030137 5 6 0.000029044 0.000249965 -0.000034782 6 6 -0.000149976 0.000668466 0.000147285 7 1 0.000062073 -0.000494291 0.000164193 8 1 0.000006145 -0.000053631 -0.000527530 9 6 0.000101438 0.000992943 0.000438960 10 1 0.000087122 -0.000032725 -0.000304240 11 6 -0.000155041 -0.000013578 0.000344203 12 1 -0.000022176 0.000034973 -0.000041048 13 1 -0.000008326 -0.000003214 -0.000044195 14 1 -0.000102169 -0.000089673 0.000026735 15 6 -0.000176264 0.000133812 -0.000134812 16 1 0.000068025 -0.000025108 -0.000047746 17 1 0.000059788 -0.000040687 0.000006827 18 1 0.000000751 -0.000019464 -0.000001198 19 8 0.000246709 -0.000344893 0.000017028 20 8 0.000161951 -0.001570073 0.000525885 21 8 -0.000219097 0.000937559 -0.000343219 22 1 -0.000001307 -0.000350732 -0.000314072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570073 RMS 0.000322822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855364 RMS 0.000184178 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.39197 0.00188 0.00239 0.00285 0.00332 Eigenvalues --- 0.00771 0.00974 0.01258 0.03235 0.03494 Eigenvalues --- 0.03823 0.04219 0.04359 0.04382 0.04415 Eigenvalues --- 0.04422 0.04520 0.04601 0.04916 0.06388 Eigenvalues --- 0.07558 0.08341 0.09473 0.11816 0.11949 Eigenvalues --- 0.12086 0.12232 0.12615 0.13435 0.13950 Eigenvalues --- 0.14074 0.14162 0.14722 0.16995 0.17266 Eigenvalues --- 0.17923 0.19027 0.21545 0.23326 0.26073 Eigenvalues --- 0.26565 0.26845 0.27948 0.30237 0.31698 Eigenvalues --- 0.32343 0.32571 0.32731 0.32777 0.33007 Eigenvalues --- 0.33142 0.33198 0.33536 0.33614 0.33619 Eigenvalues --- 0.34167 0.37420 0.42569 0.46821 0.48391 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 0.70146 -0.39273 -0.24794 0.15252 -0.14584 D47 A13 D46 A20 D37 1 -0.13080 0.12851 0.12511 0.11389 -0.10564 RFO step: Lambda0=1.770087180D-08 Lambda=-2.58009015D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03882869 RMS(Int)= 0.00091782 Iteration 2 RMS(Cart)= 0.00103488 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06212 0.00000 0.00000 0.00007 0.00007 2.06219 R2 2.05880 -0.00002 0.00000 0.00001 0.00001 2.05880 R3 2.05949 0.00002 0.00000 0.00010 0.00010 2.05960 R4 2.87999 0.00000 0.00000 -0.00026 -0.00026 2.87973 R5 2.91350 -0.00019 0.00000 0.00188 0.00188 2.91538 R6 2.88579 0.00000 0.00000 0.00012 0.00012 2.88591 R7 2.68649 0.00007 0.00000 -0.00027 -0.00027 2.68622 R8 2.06030 0.00003 0.00000 0.00012 0.00012 2.06043 R9 2.05992 -0.00002 0.00000 -0.00059 -0.00059 2.05934 R10 2.88120 0.00002 0.00000 0.00130 0.00130 2.88250 R11 2.33822 -0.00030 0.00000 -0.00823 -0.00823 2.32999 R12 2.84509 -0.00022 0.00000 -0.00161 -0.00161 2.84348 R13 2.62792 0.00086 0.00000 0.00557 0.00557 2.63349 R14 2.05693 0.00002 0.00000 0.00003 0.00003 2.05696 R15 2.06561 0.00004 0.00000 0.00018 0.00018 2.06579 R16 2.05386 -0.00005 0.00000 -0.00047 -0.00047 2.05339 R17 2.05711 0.00007 0.00000 0.00101 0.00101 2.05812 R18 2.06266 -0.00003 0.00000 -0.00007 -0.00007 2.06259 R19 2.05982 0.00001 0.00000 -0.00001 -0.00001 2.05981 R20 2.68994 -0.00071 0.00000 -0.00320 -0.00320 2.68673 R21 1.82288 -0.00001 0.00000 -0.00086 -0.00086 1.82202 A1 1.90055 0.00000 0.00000 -0.00009 -0.00009 1.90046 A2 1.88924 -0.00001 0.00000 0.00021 0.00021 1.88945 A3 1.92333 0.00002 0.00000 0.00107 0.00107 1.92440 A4 1.89445 -0.00001 0.00000 -0.00032 -0.00032 1.89412 A5 1.92696 -0.00003 0.00000 -0.00079 -0.00079 1.92617 A6 1.92850 0.00002 0.00000 -0.00008 -0.00008 1.92842 A7 1.95517 0.00015 0.00000 0.00184 0.00184 1.95700 A8 1.93106 0.00002 0.00000 0.00185 0.00185 1.93291 A9 1.88137 0.00005 0.00000 -0.00023 -0.00024 1.88113 A10 1.95772 -0.00017 0.00000 -0.00662 -0.00661 1.95110 A11 1.80845 -0.00001 0.00000 0.00576 0.00575 1.81420 A12 1.92493 -0.00004 0.00000 -0.00229 -0.00228 1.92265 A13 1.98875 -0.00005 0.00000 -0.01083 -0.01088 1.97787 A14 1.91460 0.00032 0.00000 0.01222 0.01217 1.92677 A15 1.81857 -0.00047 0.00000 0.00023 0.00013 1.81871 A16 1.88808 -0.00009 0.00000 -0.00096 -0.00088 1.88720 A17 1.96696 0.00021 0.00000 -0.00957 -0.00963 1.95733 A18 1.88384 0.00011 0.00000 0.01063 0.01057 1.89441 A19 1.65580 0.00006 0.00000 0.00819 0.00819 1.66399 A20 2.06229 -0.00001 0.00000 -0.00051 -0.00051 2.06179 A21 1.88128 -0.00010 0.00000 -0.00559 -0.00559 1.87570 A22 1.91800 -0.00011 0.00000 -0.00414 -0.00414 1.91386 A23 1.90127 -0.00001 0.00000 -0.00103 -0.00102 1.90026 A24 2.00949 0.00015 0.00000 0.00363 0.00362 2.01311 A25 1.91338 0.00004 0.00000 -0.00307 -0.00307 1.91031 A26 1.90987 -0.00001 0.00000 0.00152 0.00152 1.91139 A27 1.94292 -0.00017 0.00000 -0.00002 -0.00002 1.94289 A28 1.89666 -0.00001 0.00000 0.00005 0.00005 1.89672 A29 1.90270 0.00006 0.00000 0.00048 0.00048 1.90318 A30 1.89768 0.00009 0.00000 0.00107 0.00107 1.89875 A31 1.93401 -0.00002 0.00000 -0.00260 -0.00260 1.93141 A32 1.93499 0.00005 0.00000 0.00105 0.00104 1.93603 A33 1.91396 0.00003 0.00000 0.00193 0.00193 1.91589 A34 1.89008 -0.00005 0.00000 -0.00056 -0.00056 1.88952 A35 1.89572 0.00000 0.00000 -0.00051 -0.00050 1.89522 A36 1.89412 -0.00002 0.00000 0.00069 0.00069 1.89481 A37 1.91984 -0.00025 0.00000 0.00023 0.00023 1.92007 A38 1.76930 -0.00019 0.00000 -0.00219 -0.00219 1.76711 D1 1.09779 -0.00006 0.00000 0.00192 0.00193 1.09971 D2 -1.10077 0.00004 0.00000 0.00783 0.00783 -1.09295 D3 3.07632 0.00004 0.00000 0.00967 0.00967 3.08599 D4 -1.00240 -0.00006 0.00000 0.00185 0.00185 -1.00054 D5 3.08223 0.00004 0.00000 0.00775 0.00776 3.08999 D6 0.97614 0.00004 0.00000 0.00960 0.00959 0.98574 D7 -3.09831 -0.00004 0.00000 0.00282 0.00282 -3.09549 D8 0.98632 0.00006 0.00000 0.00872 0.00872 0.99504 D9 -1.11977 0.00006 0.00000 0.01056 0.01056 -1.10921 D10 -1.60692 -0.00021 0.00000 -0.04773 -0.04770 -1.65462 D11 0.51260 -0.00014 0.00000 -0.04743 -0.04745 0.46514 D12 2.52564 -0.00011 0.00000 -0.02956 -0.02956 2.49609 D13 0.57702 -0.00021 0.00000 -0.04900 -0.04897 0.52805 D14 2.69654 -0.00013 0.00000 -0.04870 -0.04872 2.64782 D15 -1.57360 -0.00011 0.00000 -0.03083 -0.03082 -1.60443 D16 2.65302 -0.00034 0.00000 -0.05160 -0.05158 2.60144 D17 -1.51065 -0.00026 0.00000 -0.05129 -0.05133 -1.56198 D18 0.50240 -0.00024 0.00000 -0.03342 -0.03343 0.46897 D19 3.13200 -0.00001 0.00000 -0.00248 -0.00247 3.12952 D20 1.03269 0.00003 0.00000 -0.00074 -0.00074 1.03195 D21 -1.05856 0.00000 0.00000 -0.00350 -0.00350 -1.06206 D22 0.93487 -0.00009 0.00000 -0.00131 -0.00131 0.93356 D23 -1.16444 -0.00005 0.00000 0.00042 0.00043 -1.16401 D24 3.02749 -0.00008 0.00000 -0.00234 -0.00234 3.02516 D25 -1.07123 0.00005 0.00000 -0.00305 -0.00305 -1.07428 D26 3.11265 0.00009 0.00000 -0.00131 -0.00132 3.11133 D27 1.02140 0.00006 0.00000 -0.00408 -0.00408 1.01732 D28 -0.35992 -0.00010 0.00000 0.03218 0.03218 -0.32774 D29 -2.37850 0.00000 0.00000 0.03207 0.03207 -2.34642 D30 1.58920 -0.00011 0.00000 0.03295 0.03294 1.62214 D31 -2.52467 0.00016 0.00000 0.05100 0.05098 -2.47369 D32 1.73994 0.00026 0.00000 0.05089 0.05087 1.79082 D33 -0.57555 0.00015 0.00000 0.05177 0.05174 -0.52381 D34 1.67465 0.00008 0.00000 0.05096 0.05099 1.72565 D35 -0.34392 0.00018 0.00000 0.05086 0.05088 -0.29304 D36 -2.65941 0.00007 0.00000 0.05174 0.05175 -2.60766 D37 1.01276 -0.00002 0.00000 -0.01346 -0.01346 0.99929 D38 -1.06576 -0.00002 0.00000 -0.01260 -0.01260 -1.07835 D39 3.11939 -0.00002 0.00000 -0.01492 -0.01492 3.10447 D40 -0.85866 -0.00001 0.00000 -0.02070 -0.02070 -0.87937 D41 -2.93717 -0.00002 0.00000 -0.01984 -0.01984 -2.95701 D42 1.24797 -0.00002 0.00000 -0.02216 -0.02216 1.22581 D43 -3.01297 -0.00002 0.00000 -0.01871 -0.01872 -3.03169 D44 1.19170 -0.00002 0.00000 -0.01785 -0.01785 1.17385 D45 -0.90634 -0.00002 0.00000 -0.02017 -0.02017 -0.92651 D46 -2.93030 -0.00031 0.00000 -0.04749 -0.04749 -2.97780 D47 -1.15372 -0.00028 0.00000 -0.04098 -0.04098 -1.19470 D48 1.00943 -0.00033 0.00000 -0.04463 -0.04463 0.96480 D49 1.59744 0.00082 0.00000 0.09281 0.09281 1.69026 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.194454 0.001800 NO RMS Displacement 0.039139 0.001200 NO Predicted change in Energy=-1.361332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761223 0.677437 0.004840 2 1 0 -3.185921 0.640436 -0.999709 3 1 0 -2.621433 1.719458 0.290493 4 1 0 -3.472857 0.222097 0.693394 5 6 0 -1.431462 -0.065863 0.043276 6 6 0 -0.373870 0.587533 -0.870318 7 1 0 -0.321937 0.136598 -1.861672 8 1 0 -0.581423 1.650427 -0.991735 9 6 0 0.933264 0.433530 -0.099351 10 1 0 0.398903 0.232567 0.993493 11 6 0 1.845930 1.626109 -0.004827 12 1 0 1.308022 2.459625 0.443206 13 1 0 2.170994 1.917518 -1.007042 14 1 0 2.723127 1.405527 0.597318 15 6 0 -1.628407 -1.544304 -0.284799 16 1 0 -0.675647 -2.071706 -0.268883 17 1 0 -2.071499 -1.668333 -1.274549 18 1 0 -2.290336 -2.000370 0.451383 19 8 0 -0.891248 0.078197 1.350194 20 8 0 1.536480 -0.746582 -0.530096 21 8 0 2.646747 -1.057296 0.301865 22 1 0 2.250824 -1.685284 0.917089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091264 0.000000 3 H 1.089471 1.774135 0.000000 4 H 1.089891 1.767467 1.768994 0.000000 5 C 1.523889 2.159816 2.159750 2.161682 0.000000 6 C 2.544295 2.815523 2.771331 3.490337 1.542751 7 H 3.118732 3.033024 3.524903 4.057581 2.213789 8 H 2.586775 2.793484 2.410501 3.638705 2.177032 9 C 3.703995 4.221509 3.800192 4.481857 2.421087 10 H 3.340919 4.121914 3.439111 3.883387 2.083796 11 C 4.703821 5.223109 4.478087 5.545111 3.688683 12 H 4.463980 5.058357 4.001473 5.284499 3.747373 13 H 5.185410 5.507044 4.968922 6.133432 4.244368 14 H 5.564103 6.168688 5.362557 6.308720 4.442135 15 C 2.510636 2.776695 3.459653 2.734782 1.527157 16 H 3.461552 3.767134 4.297896 3.743246 2.166127 17 H 2.759563 2.578350 3.772123 3.067626 2.171225 18 H 2.755319 3.143501 3.737998 2.529088 2.155582 19 O 2.380310 3.332219 2.609644 2.667733 1.421485 20 O 4.558973 4.944231 4.903362 5.246782 3.098518 21 O 5.687149 6.212600 5.955184 6.264159 4.204948 22 H 5.615627 6.216211 5.976937 6.037273 4.116467 6 7 8 9 10 6 C 0.000000 7 H 1.090331 0.000000 8 H 1.089755 1.765164 0.000000 9 C 1.525355 2.183912 2.138098 0.000000 10 H 2.048651 2.946317 2.629162 1.232978 0.000000 11 C 2.599082 3.219653 2.620424 1.504706 2.243321 12 H 2.838809 3.655911 2.506763 2.130698 2.467610 13 H 2.874699 3.180688 2.765388 2.134971 3.159352 14 H 3.523417 4.114514 3.674931 2.152612 2.633402 15 C 2.541933 2.649306 3.435439 3.241662 2.983502 16 H 2.743054 2.745668 3.792845 2.982205 2.838649 17 H 2.852065 2.581367 3.648901 3.850652 3.854909 18 H 3.480945 3.713684 4.281506 4.076613 3.537216 19 O 2.336189 3.262455 2.837698 2.357178 1.347425 20 O 2.354793 2.450880 3.231761 1.393584 2.138723 21 O 3.633676 3.862558 4.407521 2.306417 2.682331 22 H 3.905066 4.202364 4.774118 2.694158 2.667134 11 12 13 14 15 11 C 0.000000 12 H 1.088498 0.000000 13 H 1.093170 1.772518 0.000000 14 H 1.086605 1.771269 1.772274 0.000000 15 C 4.711785 5.018371 5.190501 5.330617 0.000000 16 H 4.483516 4.997497 4.956023 4.938940 1.089109 17 H 5.273689 5.604630 5.561352 5.995077 1.091475 18 H 5.519799 5.730602 6.113945 6.062693 1.090005 19 O 3.424070 3.366098 4.279836 3.923307 2.418495 20 O 2.449761 3.358463 2.779841 2.703843 3.273078 21 O 2.817096 3.765753 3.284676 2.481658 4.342613 22 H 3.461097 4.277115 4.085198 3.142998 4.063599 16 17 18 19 20 16 H 0.000000 17 H 1.767053 0.000000 18 H 1.769489 1.771152 0.000000 19 O 2.699997 3.366398 2.661908 0.000000 20 O 2.591851 3.797545 4.144853 3.179562 0.000000 21 O 3.520381 5.012014 5.028571 3.860796 1.421758 22 H 3.181208 4.846239 4.575838 3.629058 1.867028 21 22 21 O 0.000000 22 H 0.964170 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 6 0 -2.753796 0.685871 0.010760 2 1 0 -3.175483 0.663623 -0.995491 3 1 0 -2.614546 1.723581 0.311947 4 1 0 -3.467635 0.220821 0.690484 5 6 0 -1.424383 -0.058375 0.042378 6 6 0 -0.363851 0.607861 -0.858444 7 1 0 -0.309076 0.171364 -1.856088 8 1 0 -0.570712 1.672480 -0.965021 9 6 0 0.940913 0.442212 -0.085878 10 1 0 0.403208 0.225573 1.002321 11 6 0 1.853656 1.632971 0.028709 12 1 0 1.314659 2.460075 0.487194 13 1 0 2.181821 1.938803 -0.968184 14 1 0 2.728972 1.403354 0.630214 15 6 0 -1.620794 -1.531822 -0.307741 16 1 0 -0.668248 -2.059733 -0.296634 17 1 0 -2.060948 -1.641297 -1.300515 18 1 0 -2.285073 -1.998308 0.419744 19 8 0 -0.888056 0.066486 1.352868 20 8 0 1.545060 -0.731726 -0.531919 21 8 0 2.652726 -1.054888 0.298766 22 1 0 2.254763 -1.691613 0.903606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6953641 1.0546242 0.9129800 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 509.5333737869 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 = 509.5192803220 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006327 -0.000480 -0.001877 Ang= 0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -461.990001447 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029049 0.000022791 -0.000011867 2 1 -0.000002871 -0.000004529 0.000000483 3 1 -0.000002543 0.000007322 0.000001681 4 1 0.000012538 -0.000004000 -0.000005121 5 6 -0.000034819 0.000049580 0.000132291 6 6 0.000068962 -0.000311659 0.000010386 7 1 0.000002789 0.000073327 -0.000012182 8 1 0.000016191 0.000015151 0.000062098 9 6 0.000372169 -0.000461954 -0.000666306 10 1 -0.000229698 -0.000049972 0.000344822 11 6 0.000024276 0.000051047 -0.000015537 12 1 0.000002925 -0.000021090 0.000003382 13 1 0.000023935 -0.000014793 0.000027410 14 1 0.000042716 0.000069950 0.000007802 15 6 0.000057944 -0.000021294 -0.000046044 16 1 -0.000048877 -0.000004209 0.000054513 17 1 -0.000037285 0.000023304 -0.000002688 18 1 0.000013630 0.000007446 0.000003882 19 8 -0.000069469 0.000045199 -0.000058247 20 8 -0.000461379 0.000643693 -0.000026354 21 8 0.000116667 -0.000008889 0.000299726 22 1 0.000103149 -0.000106422 -0.000104131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666306 RMS 0.000169898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605446 RMS 0.000094808 Search for a saddle point. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.39120 0.00181 0.00239 0.00302 0.00333 Eigenvalues --- 0.00562 0.00962 0.01217 0.03235 0.03483 Eigenvalues --- 0.03823 0.04213 0.04359 0.04379 0.04415 Eigenvalues --- 0.04420 0.04520 0.04596 0.04915 0.06388 Eigenvalues --- 0.07554 0.08341 0.09467 0.11808 0.11945 Eigenvalues --- 0.12086 0.12233 0.12615 0.13436 0.13947 Eigenvalues --- 0.14074 0.14162 0.14722 0.16993 0.17266 Eigenvalues --- 0.17920 0.19019 0.21544 0.23325 0.26073 Eigenvalues --- 0.26559 0.26847 0.27920 0.30242 0.31674 Eigenvalues --- 0.32343 0.32570 0.32730 0.32778 0.33006 Eigenvalues --- 0.33141 0.33198 0.33535 0.33617 0.33619 Eigenvalues --- 0.34168 0.37421 0.42593 0.46694 0.48391 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.70109 0.39264 0.24796 -0.14982 0.14618 D47 A13 D46 A20 D37 1 0.13104 -0.12600 -0.12476 -0.11385 0.10607 RFO step: Lambda0=1.710709037D-07 Lambda=-2.12356669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094987 RMS(Int)= 0.00022164 Iteration 2 RMS(Cart)= 0.00021169 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R2 2.05880 0.00001 0.00000 0.00001 0.00001 2.05881 R3 2.05960 -0.00001 0.00000 -0.00002 -0.00002 2.05958 R4 2.87973 -0.00002 0.00000 -0.00004 -0.00004 2.87970 R5 2.91538 0.00005 0.00000 -0.00038 -0.00038 2.91500 R6 2.88591 0.00000 0.00000 0.00014 0.00014 2.88605 R7 2.68622 -0.00008 0.00000 -0.00109 -0.00109 2.68513 R8 2.06043 -0.00002 0.00000 -0.00013 -0.00013 2.06030 R9 2.05934 0.00000 0.00000 0.00012 0.00012 2.05946 R10 2.88250 -0.00008 0.00000 0.00028 0.00028 2.88278 R11 2.32999 0.00041 0.00000 0.00017 0.00017 2.33016 R12 2.84348 0.00013 0.00000 0.00083 0.00083 2.84431 R13 2.63349 -0.00061 0.00000 -0.00266 -0.00266 2.63083 R14 2.05696 -0.00002 0.00000 -0.00008 -0.00008 2.05688 R15 2.06579 -0.00002 0.00000 -0.00009 -0.00009 2.06570 R16 2.05339 0.00002 0.00000 0.00010 0.00010 2.05348 R17 2.05812 -0.00004 0.00000 0.00002 0.00002 2.05813 R18 2.06259 0.00002 0.00000 0.00002 0.00002 2.06261 R19 2.05981 -0.00001 0.00000 0.00000 0.00000 2.05981 R20 2.68673 0.00031 0.00000 0.00216 0.00216 2.68889 R21 1.82202 -0.00004 0.00000 -0.00046 -0.00046 1.82155 A1 1.90046 0.00000 0.00000 0.00008 0.00008 1.90054 A2 1.88945 0.00000 0.00000 -0.00003 -0.00003 1.88942 A3 1.92440 0.00000 0.00000 -0.00001 -0.00001 1.92440 A4 1.89412 0.00000 0.00000 0.00004 0.00004 1.89416 A5 1.92617 0.00001 0.00000 0.00005 0.00005 1.92622 A6 1.92842 -0.00002 0.00000 -0.00013 -0.00013 1.92828 A7 1.95700 -0.00006 0.00000 -0.00011 -0.00011 1.95689 A8 1.93291 -0.00001 0.00000 0.00007 0.00007 1.93299 A9 1.88113 -0.00001 0.00000 0.00009 0.00009 1.88122 A10 1.95110 0.00006 0.00000 -0.00037 -0.00037 1.95073 A11 1.81420 0.00001 0.00000 0.00028 0.00028 1.81448 A12 1.92265 0.00001 0.00000 0.00007 0.00007 1.92271 A13 1.97787 0.00005 0.00000 0.00119 0.00119 1.97905 A14 1.92677 -0.00013 0.00000 -0.00125 -0.00125 1.92552 A15 1.81871 0.00018 0.00000 0.00078 0.00078 1.81948 A16 1.88720 0.00003 0.00000 -0.00046 -0.00046 1.88674 A17 1.95733 -0.00006 0.00000 0.00104 0.00104 1.95837 A18 1.89441 -0.00007 0.00000 -0.00140 -0.00140 1.89301 A19 1.66399 -0.00005 0.00000 0.00077 0.00077 1.66475 A20 2.06179 0.00002 0.00000 -0.00123 -0.00123 2.06056 A21 1.87570 0.00001 0.00000 -0.00021 -0.00021 1.87548 A22 1.91386 0.00001 0.00000 -0.00246 -0.00246 1.91140 A23 1.90026 0.00006 0.00000 0.00368 0.00368 1.90393 A24 2.01311 -0.00004 0.00000 0.00002 0.00002 2.01314 A25 1.91031 -0.00004 0.00000 -0.00069 -0.00069 1.90962 A26 1.91139 0.00000 0.00000 0.00021 0.00021 1.91159 A27 1.94289 0.00011 0.00000 0.00082 0.00082 1.94371 A28 1.89672 0.00001 0.00000 0.00041 0.00041 1.89713 A29 1.90318 -0.00004 0.00000 -0.00048 -0.00048 1.90270 A30 1.89875 -0.00005 0.00000 -0.00027 -0.00027 1.89848 A31 1.93141 0.00003 0.00000 -0.00015 -0.00015 1.93125 A32 1.93603 -0.00003 0.00000 0.00021 0.00021 1.93624 A33 1.91589 -0.00002 0.00000 -0.00019 -0.00019 1.91570 A34 1.88952 0.00003 0.00000 0.00062 0.00062 1.89015 A35 1.89522 -0.00002 0.00000 -0.00060 -0.00060 1.89462 A36 1.89481 0.00001 0.00000 0.00011 0.00011 1.89492 A37 1.92007 0.00012 0.00000 -0.00055 -0.00055 1.91952 A38 1.76711 0.00009 0.00000 -0.00161 -0.00161 1.76550 D1 1.09971 0.00003 0.00000 -0.00023 -0.00023 1.09948 D2 -1.09295 -0.00001 0.00000 0.00028 0.00028 -1.09266 D3 3.08599 0.00000 0.00000 0.00010 0.00010 3.08609 D4 -1.00054 0.00002 0.00000 -0.00036 -0.00036 -1.00090 D5 3.08999 -0.00001 0.00000 0.00015 0.00015 3.09014 D6 0.98574 -0.00001 0.00000 -0.00003 -0.00003 0.98570 D7 -3.09549 0.00002 0.00000 -0.00036 -0.00036 -3.09584 D8 0.99504 -0.00001 0.00000 0.00016 0.00016 0.99520 D9 -1.10921 -0.00001 0.00000 -0.00003 -0.00003 -1.10924 D10 -1.65462 0.00004 0.00000 0.00400 0.00400 -1.65062 D11 0.46514 0.00001 0.00000 0.00331 0.00331 0.46846 D12 2.49609 -0.00004 0.00000 0.00152 0.00152 2.49760 D13 0.52805 0.00003 0.00000 0.00373 0.00373 0.53177 D14 2.64782 0.00000 0.00000 0.00304 0.00304 2.65086 D15 -1.60443 -0.00005 0.00000 0.00124 0.00124 -1.60318 D16 2.60144 0.00007 0.00000 0.00378 0.00378 2.60522 D17 -1.56198 0.00005 0.00000 0.00310 0.00310 -1.55888 D18 0.46897 0.00000 0.00000 0.00130 0.00130 0.47027 D19 3.12952 0.00001 0.00000 0.00049 0.00049 3.13002 D20 1.03195 -0.00002 0.00000 -0.00032 -0.00032 1.03163 D21 -1.06206 -0.00001 0.00000 -0.00047 -0.00047 -1.06254 D22 0.93356 0.00005 0.00000 0.00086 0.00086 0.93442 D23 -1.16401 0.00001 0.00000 0.00004 0.00004 -1.16397 D24 3.02516 0.00003 0.00000 -0.00011 -0.00011 3.02505 D25 -1.07428 0.00000 0.00000 0.00070 0.00070 -1.07358 D26 3.11133 -0.00004 0.00000 -0.00012 -0.00012 3.11122 D27 1.01732 -0.00002 0.00000 -0.00027 -0.00027 1.01705 D28 -0.32774 0.00010 0.00000 0.00422 0.00422 -0.32352 D29 -2.34642 0.00011 0.00000 0.00710 0.00710 -2.33932 D30 1.62214 0.00015 0.00000 0.00841 0.00841 1.63055 D31 -2.47369 -0.00004 0.00000 0.00168 0.00168 -2.47201 D32 1.79082 -0.00003 0.00000 0.00456 0.00456 1.79537 D33 -0.52381 0.00001 0.00000 0.00586 0.00586 -0.51794 D34 1.72565 0.00001 0.00000 0.00253 0.00253 1.72818 D35 -0.29304 0.00002 0.00000 0.00541 0.00541 -0.28763 D36 -2.60766 0.00005 0.00000 0.00672 0.00672 -2.60094 D37 0.99929 -0.00002 0.00000 -0.00549 -0.00549 0.99381 D38 -1.07835 -0.00001 0.00000 -0.00570 -0.00570 -1.08406 D39 3.10447 -0.00002 0.00000 -0.00602 -0.00602 3.09845 D40 -0.87937 0.00003 0.00000 -0.00413 -0.00413 -0.88350 D41 -2.95701 0.00003 0.00000 -0.00434 -0.00434 -2.96136 D42 1.22581 0.00003 0.00000 -0.00466 -0.00467 1.22115 D43 -3.03169 -0.00003 0.00000 -0.00707 -0.00707 -3.03876 D44 1.17385 -0.00002 0.00000 -0.00728 -0.00728 1.16656 D45 -0.92651 -0.00003 0.00000 -0.00760 -0.00760 -0.93412 D46 -2.97780 0.00005 0.00000 -0.00523 -0.00523 -2.98303 D47 -1.19470 0.00002 0.00000 -0.00300 -0.00300 -1.19769 D48 0.96480 0.00005 0.00000 -0.00330 -0.00330 0.96150 D49 1.69026 0.00030 0.00000 0.04804 0.04804 1.73830 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.060940 0.001800 NO RMS Displacement 0.010995 0.001200 NO Predicted change in Energy=-1.056510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762226 0.680396 -0.000431 2 1 0 -3.184673 0.639228 -1.005766 3 1 0 -2.622341 1.723556 0.280997 4 1 0 -3.475707 0.228519 0.688478 5 6 0 -1.433154 -0.063743 0.044340 6 6 0 -0.373335 0.584586 -0.869945 7 1 0 -0.321452 0.132466 -1.860689 8 1 0 -0.579079 1.647681 -0.993222 9 6 0 0.933143 0.431802 -0.097335 10 1 0 0.398473 0.230386 0.995377 11 6 0 1.841940 1.627625 0.000382 12 1 0 1.298481 2.459728 0.444217 13 1 0 2.171896 1.918513 -1.000334 14 1 0 2.716555 1.411596 0.608001 15 6 0 -1.630355 -1.543497 -0.277961 16 1 0 -0.677985 -2.071446 -0.256979 17 1 0 -2.071444 -1.671628 -1.268096 18 1 0 -2.294014 -1.995909 0.458915 19 8 0 -0.895964 0.085501 1.351297 20 8 0 1.539751 -0.743847 -0.530955 21 8 0 2.654580 -1.050286 0.298438 22 1 0 2.273937 -1.713907 0.884841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091262 0.000000 3 H 1.089474 1.774188 0.000000 4 H 1.089882 1.767440 1.769013 0.000000 5 C 1.523870 2.159794 2.159771 2.161562 0.000000 6 C 2.544020 2.815148 2.771273 3.490011 1.542551 7 H 3.117397 3.030797 3.523134 4.056698 2.214388 8 H 2.586002 2.793968 2.409214 3.637663 2.175995 9 C 3.704988 4.221928 3.801740 4.482943 2.421776 10 H 3.344273 4.124398 3.444592 3.886317 2.084668 11 C 4.700595 5.220738 4.474121 5.541511 3.686313 12 H 4.455679 5.051271 3.992673 5.275493 3.740272 13 H 5.184428 5.507216 4.966339 6.132176 4.244651 14 H 5.560745 6.166465 5.357991 6.304781 4.440093 15 C 2.510748 2.776669 3.459784 2.734844 1.527233 16 H 3.461576 3.767215 4.297903 3.743123 2.166089 17 H 2.759740 2.578400 3.772327 3.067685 2.171450 18 H 2.755508 3.143645 3.738164 2.529263 2.155508 19 O 2.379916 3.331748 2.609433 2.667368 1.420909 20 O 4.562558 4.945556 4.906155 5.252364 3.103493 21 O 5.694415 6.217095 5.961576 6.274383 4.212766 22 H 5.646178 6.237632 6.012846 6.072065 4.143912 6 7 8 9 10 6 C 0.000000 7 H 1.090265 0.000000 8 H 1.089817 1.764864 0.000000 9 C 1.525500 2.184726 2.137239 0.000000 10 H 2.049529 2.947031 2.630372 1.233069 0.000000 11 C 2.598624 3.221701 2.617057 1.505142 2.241849 12 H 2.835163 3.654165 2.500176 2.130548 2.466527 13 H 2.876554 3.185429 2.764283 2.135468 3.158743 14 H 3.523591 4.118264 3.671629 2.153615 2.630365 15 C 2.541512 2.650869 3.435171 3.241289 2.980637 16 H 2.742816 2.748859 3.792590 2.981186 2.832947 17 H 2.851771 2.582323 3.649729 3.850018 3.852461 18 H 3.480493 3.715043 4.280824 4.076486 3.534638 19 O 2.335839 3.263299 2.835065 2.358832 1.350274 20 O 2.353624 2.449530 3.228396 1.392175 2.140405 21 O 3.634032 3.862318 4.404993 2.305768 2.686235 22 H 3.920509 4.205125 4.792400 2.714124 2.703675 11 12 13 14 15 11 C 0.000000 12 H 1.088454 0.000000 13 H 1.093123 1.772708 0.000000 14 H 1.086656 1.770972 1.772106 0.000000 15 C 4.710661 5.012528 5.192730 5.330397 0.000000 16 H 4.483234 4.992958 4.959251 4.939907 1.089117 17 H 5.273394 5.599688 5.564776 5.995911 1.091487 18 H 5.517823 5.723542 6.115264 6.061281 1.090003 19 O 3.420415 3.357877 4.278068 3.919351 2.418149 20 O 2.448983 3.357390 2.776343 2.707033 3.279179 21 O 2.814325 3.765694 3.276210 2.482042 4.351569 22 H 3.483493 4.308700 4.093748 3.168805 4.077333 16 17 18 19 20 16 H 0.000000 17 H 1.767466 0.000000 18 H 1.769113 1.771232 0.000000 19 O 2.699349 3.366076 2.661420 0.000000 20 O 2.599218 3.800642 4.152741 3.188008 0.000000 21 O 3.529482 5.017508 5.040688 3.873614 1.422898 22 H 3.185190 4.849666 4.596424 3.674741 1.866688 21 22 21 O 0.000000 22 H 0.963924 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 6 0 -2.755580 0.684095 0.002637 2 1 0 -3.174701 0.654746 -1.004502 3 1 0 -2.617439 1.723887 0.297090 4 1 0 -3.470955 0.223403 0.683698 5 6 0 -1.426075 -0.059535 0.042789 6 6 0 -0.363780 0.600574 -0.860123 7 1 0 -0.308299 0.160483 -1.856075 8 1 0 -0.569958 1.664926 -0.971239 9 6 0 0.940281 0.439456 -0.085129 10 1 0 0.402197 0.224467 1.003312 11 6 0 1.847811 1.634692 0.029993 12 1 0 1.302246 2.460971 0.482048 13 1 0 2.180811 1.937882 -0.966052 14 1 0 2.720603 1.412001 0.637828 15 6 0 -1.621053 -1.535439 -0.297989 16 1 0 -0.668342 -2.062889 -0.280253 17 1 0 -2.058798 -1.651941 -1.291040 18 1 0 -2.286765 -1.997207 0.431192 19 8 0 -0.893284 0.074327 1.353207 20 8 0 1.549232 -0.730421 -0.530909 21 8 0 2.661581 -1.046011 0.298382 22 1 0 2.279544 -1.716946 0.875482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6990016 1.0524966 0.9114535 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 509.3952486358 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 = 509.3811720010 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.95D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001583 0.000194 -0.000793 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -461.990011618 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012036 0.000007472 0.000010200 2 1 0.000004920 -0.000000256 -0.000000590 3 1 -0.000000102 0.000000567 -0.000001906 4 1 0.000000739 0.000002035 0.000000090 5 6 0.000020600 -0.000106251 -0.000028029 6 6 -0.000009409 0.000149759 0.000029984 7 1 0.000003903 -0.000032079 0.000015878 8 1 -0.000009724 -0.000004618 -0.000023177 9 6 -0.000060145 0.000056983 0.000051083 10 1 0.000027081 -0.000047448 -0.000023197 11 6 0.000005201 -0.000017118 -0.000015457 12 1 0.000001505 -0.000000392 0.000003478 13 1 -0.000000170 0.000007840 -0.000001731 14 1 -0.000002583 -0.000000049 -0.000002691 15 6 -0.000012178 -0.000003825 0.000010586 16 1 -0.000009880 0.000001263 -0.000000705 17 1 0.000006167 -0.000000024 -0.000000036 18 1 -0.000005127 0.000002822 -0.000002251 19 8 -0.000016451 0.000060412 -0.000013974 20 8 0.000149308 -0.000096137 0.000084391 21 8 -0.000091148 0.000001661 -0.000078596 22 1 0.000009529 0.000017385 -0.000013348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149759 RMS 0.000040850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121641 RMS 0.000022370 Search for a saddle point. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.38973 0.00166 0.00239 0.00289 0.00333 Eigenvalues --- 0.00503 0.00966 0.01237 0.03234 0.03486 Eigenvalues --- 0.03829 0.04220 0.04360 0.04383 0.04416 Eigenvalues --- 0.04421 0.04520 0.04597 0.04916 0.06389 Eigenvalues --- 0.07555 0.08341 0.09462 0.11807 0.11945 Eigenvalues --- 0.12086 0.12233 0.12614 0.13436 0.13947 Eigenvalues --- 0.14074 0.14162 0.14722 0.16993 0.17290 Eigenvalues --- 0.17919 0.19017 0.21544 0.23326 0.26074 Eigenvalues --- 0.26559 0.26847 0.27947 0.30243 0.31688 Eigenvalues --- 0.32346 0.32570 0.32730 0.32778 0.33007 Eigenvalues --- 0.33141 0.33197 0.33535 0.33618 0.33621 Eigenvalues --- 0.34168 0.37426 0.42617 0.46672 0.48390 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.70064 0.39298 0.24799 -0.15005 0.14661 D47 A13 D46 A20 D37 1 0.13043 -0.12614 -0.12547 -0.11391 0.10625 RFO step: Lambda0=1.679547185D-08 Lambda=-6.35044266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187840 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R2 2.05881 0.00000 0.00000 -0.00001 -0.00001 2.05880 R3 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R4 2.87970 0.00001 0.00000 0.00006 0.00006 2.87976 R5 2.91500 0.00002 0.00000 0.00007 0.00007 2.91507 R6 2.88605 0.00000 0.00000 -0.00004 -0.00004 2.88601 R7 2.68513 -0.00001 0.00000 -0.00009 -0.00009 2.68504 R8 2.06030 0.00000 0.00000 0.00002 0.00002 2.06032 R9 2.05946 0.00000 0.00000 -0.00005 -0.00005 2.05941 R10 2.88278 0.00004 0.00000 0.00008 0.00008 2.88286 R11 2.33016 -0.00002 0.00000 0.00028 0.00028 2.33044 R12 2.84431 -0.00001 0.00000 -0.00007 -0.00007 2.84424 R13 2.63083 0.00010 0.00000 0.00036 0.00036 2.63119 R14 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R15 2.06570 0.00000 0.00000 0.00001 0.00001 2.06571 R16 2.05348 0.00000 0.00000 -0.00003 -0.00003 2.05346 R17 2.05813 -0.00001 0.00000 -0.00001 -0.00001 2.05813 R18 2.06261 0.00000 0.00000 -0.00001 -0.00001 2.06260 R19 2.05981 0.00000 0.00000 -0.00001 -0.00001 2.05980 R20 2.68889 -0.00012 0.00000 -0.00064 -0.00064 2.68824 R21 1.82155 -0.00002 0.00000 -0.00008 -0.00008 1.82147 A1 1.90054 0.00000 0.00000 -0.00001 -0.00001 1.90054 A2 1.88942 0.00000 0.00000 0.00003 0.00003 1.88945 A3 1.92440 -0.00001 0.00000 -0.00006 -0.00006 1.92433 A4 1.89416 0.00000 0.00000 0.00002 0.00002 1.89418 A5 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A6 1.92828 0.00000 0.00000 0.00002 0.00002 1.92830 A7 1.95689 -0.00001 0.00000 -0.00003 -0.00003 1.95687 A8 1.93299 -0.00002 0.00000 -0.00004 -0.00004 1.93295 A9 1.88122 -0.00001 0.00000 -0.00012 -0.00012 1.88110 A10 1.95073 0.00003 0.00000 0.00012 0.00012 1.95086 A11 1.81448 -0.00002 0.00000 -0.00011 -0.00011 1.81437 A12 1.92271 0.00002 0.00000 0.00017 0.00017 1.92288 A13 1.97905 -0.00001 0.00000 -0.00052 -0.00052 1.97853 A14 1.92552 -0.00002 0.00000 0.00046 0.00046 1.92598 A15 1.81948 0.00005 0.00000 -0.00009 -0.00009 1.81940 A16 1.88674 0.00001 0.00000 0.00014 0.00014 1.88688 A17 1.95837 -0.00005 0.00000 -0.00054 -0.00054 1.95783 A18 1.89301 0.00002 0.00000 0.00060 0.00060 1.89361 A19 1.66475 0.00002 0.00000 0.00010 0.00010 1.66485 A20 2.06056 -0.00003 0.00000 -0.00018 -0.00018 2.06038 A21 1.87548 0.00002 0.00000 -0.00008 -0.00008 1.87541 A22 1.91140 0.00002 0.00000 -0.00012 -0.00012 1.91128 A23 1.90393 -0.00002 0.00000 0.00031 0.00031 1.90424 A24 2.01314 -0.00001 0.00000 0.00003 0.00003 2.01316 A25 1.90962 0.00000 0.00000 -0.00018 -0.00018 1.90943 A26 1.91159 0.00001 0.00000 0.00011 0.00011 1.91170 A27 1.94371 0.00000 0.00000 0.00012 0.00012 1.94383 A28 1.89713 0.00000 0.00000 -0.00003 -0.00003 1.89710 A29 1.90270 0.00000 0.00000 -0.00004 -0.00004 1.90265 A30 1.89848 0.00000 0.00000 0.00003 0.00003 1.89851 A31 1.93125 0.00001 0.00000 0.00002 0.00002 1.93128 A32 1.93624 0.00000 0.00000 0.00001 0.00001 1.93625 A33 1.91570 0.00000 0.00000 -0.00001 -0.00001 1.91569 A34 1.89015 0.00000 0.00000 -0.00005 -0.00005 1.89010 A35 1.89462 0.00000 0.00000 -0.00001 -0.00001 1.89461 A36 1.89492 0.00000 0.00000 0.00003 0.00003 1.89496 A37 1.91952 0.00005 0.00000 0.00040 0.00040 1.91992 A38 1.76550 0.00000 0.00000 0.00017 0.00017 1.76567 D1 1.09948 0.00002 0.00000 0.00030 0.00030 1.09978 D2 -1.09266 0.00000 0.00000 0.00019 0.00019 -1.09248 D3 3.08609 -0.00002 0.00000 0.00008 0.00008 3.08617 D4 -1.00090 0.00002 0.00000 0.00035 0.00035 -1.00056 D5 3.09014 0.00000 0.00000 0.00023 0.00023 3.09037 D6 0.98570 -0.00001 0.00000 0.00013 0.00013 0.98583 D7 -3.09584 0.00002 0.00000 0.00031 0.00031 -3.09553 D8 0.99520 0.00000 0.00000 0.00020 0.00020 0.99539 D9 -1.10924 -0.00002 0.00000 0.00009 0.00009 -1.10915 D10 -1.65062 0.00000 0.00000 -0.00074 -0.00074 -1.65136 D11 0.46846 -0.00001 0.00000 -0.00058 -0.00058 0.46788 D12 2.49760 0.00003 0.00000 0.00029 0.00029 2.49789 D13 0.53177 -0.00001 0.00000 -0.00071 -0.00071 0.53106 D14 2.65086 -0.00002 0.00000 -0.00055 -0.00055 2.65030 D15 -1.60318 0.00003 0.00000 0.00031 0.00031 -1.60287 D16 2.60522 0.00003 0.00000 -0.00051 -0.00051 2.60471 D17 -1.55888 0.00001 0.00000 -0.00035 -0.00035 -1.55923 D18 0.47027 0.00006 0.00000 0.00051 0.00051 0.47078 D19 3.13002 0.00000 0.00000 0.00088 0.00088 3.13090 D20 1.03163 0.00000 0.00000 0.00092 0.00092 1.03255 D21 -1.06254 0.00001 0.00000 0.00088 0.00088 -1.06166 D22 0.93442 0.00001 0.00000 0.00085 0.00085 0.93527 D23 -1.16397 0.00001 0.00000 0.00089 0.00089 -1.16308 D24 3.02505 0.00001 0.00000 0.00084 0.00084 3.02590 D25 -1.07358 -0.00001 0.00000 0.00081 0.00081 -1.07277 D26 3.11122 0.00000 0.00000 0.00085 0.00085 3.11206 D27 1.01705 0.00000 0.00000 0.00081 0.00081 1.01785 D28 -0.32352 0.00001 0.00000 0.00121 0.00121 -0.32231 D29 -2.33932 -0.00001 0.00000 0.00136 0.00136 -2.33797 D30 1.63055 0.00001 0.00000 0.00156 0.00156 1.63211 D31 -2.47201 0.00003 0.00000 0.00221 0.00221 -2.46980 D32 1.79537 0.00000 0.00000 0.00236 0.00236 1.79773 D33 -0.51794 0.00002 0.00000 0.00256 0.00256 -0.51538 D34 1.72818 0.00003 0.00000 0.00197 0.00197 1.73015 D35 -0.28763 0.00000 0.00000 0.00212 0.00212 -0.28551 D36 -2.60094 0.00002 0.00000 0.00232 0.00232 -2.59862 D37 0.99381 0.00001 0.00000 0.00006 0.00006 0.99387 D38 -1.08406 0.00001 0.00000 0.00014 0.00014 -1.08391 D39 3.09845 0.00001 0.00000 -0.00004 -0.00004 3.09841 D40 -0.88350 -0.00001 0.00000 0.00012 0.00012 -0.88338 D41 -2.96136 -0.00001 0.00000 0.00020 0.00020 -2.96116 D42 1.22115 -0.00001 0.00000 0.00002 0.00002 1.22116 D43 -3.03876 0.00001 0.00000 -0.00021 -0.00021 -3.03897 D44 1.16656 0.00001 0.00000 -0.00013 -0.00013 1.16643 D45 -0.93412 0.00000 0.00000 -0.00031 -0.00031 -0.93443 D46 -2.98303 -0.00003 0.00000 -0.00278 -0.00278 -2.98581 D47 -1.19769 -0.00001 0.00000 -0.00258 -0.00258 -1.20028 D48 0.96150 -0.00001 0.00000 -0.00248 -0.00248 0.95902 D49 1.73830 0.00000 0.00000 0.00196 0.00196 1.74026 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009314 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-3.091245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762426 0.681050 -0.001233 2 1 0 -3.184678 0.639033 -1.006613 3 1 0 -2.622344 1.724440 0.279229 4 1 0 -3.476116 0.229972 0.687977 5 6 0 -1.433500 -0.063362 0.044407 6 6 0 -0.373273 0.584198 -0.870011 7 1 0 -0.321108 0.130601 -1.860075 8 1 0 -0.578700 1.647154 -0.994781 9 6 0 0.932997 0.431206 -0.097005 10 1 0 0.398022 0.228971 0.995575 11 6 0 1.841227 1.627328 0.001795 12 1 0 1.297118 2.458771 0.446078 13 1 0 2.171328 1.919196 -0.998591 14 1 0 2.715750 1.411405 0.609560 15 6 0 -1.631002 -1.543280 -0.276852 16 1 0 -0.678904 -2.071651 -0.254397 17 1 0 -2.071036 -1.672063 -1.267366 18 1 0 -2.295654 -1.994768 0.459690 19 8 0 -0.896679 0.086941 1.351341 20 8 0 1.540230 -0.743993 -0.531590 21 8 0 2.656909 -1.049272 0.295152 22 1 0 2.278866 -1.714557 0.881279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091261 0.000000 3 H 1.089470 1.774181 0.000000 4 H 1.089878 1.767457 1.769021 0.000000 5 C 1.523902 2.159774 2.159797 2.161599 0.000000 6 C 2.544054 2.815255 2.771141 3.490048 1.542587 7 H 3.117422 3.030995 3.523156 4.056663 2.214065 8 H 2.586341 2.794203 2.409472 3.638008 2.176341 9 C 3.705098 4.222064 3.801901 4.482964 2.421756 10 H 3.344613 4.124639 3.445604 3.886330 2.084383 11 C 4.699901 5.220472 4.473238 5.540539 3.685658 12 H 4.454243 5.050569 3.991148 5.273502 3.738819 13 H 5.183595 5.506875 4.964881 6.131200 4.244191 14 H 5.560296 6.166329 5.357457 6.304057 4.439663 15 C 2.510723 2.776500 3.459766 2.734916 1.527211 16 H 3.461577 3.767298 4.297909 3.742984 2.166085 17 H 2.760118 2.578634 3.772549 3.068445 2.171433 18 H 2.755055 3.142820 3.737887 2.528848 2.155482 19 O 2.379797 3.331620 2.609357 2.667208 1.420860 20 O 4.563428 4.946025 4.906894 5.253540 3.104529 21 O 5.696583 6.218449 5.963576 6.277322 4.215014 22 H 5.650875 6.241300 6.017559 6.077695 4.148308 6 7 8 9 10 6 C 0.000000 7 H 1.090274 0.000000 8 H 1.089790 1.764942 0.000000 9 C 1.525545 2.184390 2.137700 0.000000 10 H 2.049755 2.946448 2.631871 1.233218 0.000000 11 C 2.598495 3.222180 2.617174 1.505107 2.241838 12 H 2.834841 3.654774 2.500698 2.130386 2.466238 13 H 2.876412 3.186450 2.763453 2.135517 3.158824 14 H 3.523559 4.118502 3.671905 2.153655 2.630403 15 C 2.541630 2.650338 3.435350 3.241147 2.979409 16 H 2.743342 2.748842 3.793115 2.981156 2.831088 17 H 2.851491 2.581307 3.649462 3.849377 3.851114 18 H 3.480621 3.714476 4.281006 4.076696 3.533847 19 O 2.335728 3.262879 2.835431 2.358801 1.350183 20 O 2.353745 2.448340 3.228311 1.392368 2.140918 21 O 3.634259 3.860789 4.404975 2.305965 2.688321 22 H 3.922389 4.204699 4.794412 2.715272 2.707016 11 12 13 14 15 11 C 0.000000 12 H 1.088458 0.000000 13 H 1.093127 1.772697 0.000000 14 H 1.086642 1.770937 1.772117 0.000000 15 C 4.710283 5.011280 5.193010 5.330116 0.000000 16 H 4.483206 4.991999 4.960293 4.939815 1.089114 17 H 5.272812 5.598584 5.564803 5.995327 1.091483 18 H 5.517520 5.722081 6.115523 6.061241 1.089999 19 O 3.419092 3.355269 4.276916 3.918429 2.418235 20 O 2.449134 3.357475 2.776499 2.707362 3.280315 21 O 2.813464 3.765392 3.274349 2.481380 4.354011 22 H 3.483276 4.309281 4.092632 3.168019 4.081380 16 17 18 19 20 16 H 0.000000 17 H 1.767430 0.000000 18 H 1.769099 1.771247 0.000000 19 O 2.699136 3.366130 2.661895 0.000000 20 O 2.600783 3.800517 4.154646 3.189735 0.000000 21 O 3.531985 5.018247 5.044692 3.877436 1.422557 22 H 3.188366 4.851817 4.602443 3.681092 1.866488 21 22 21 O 0.000000 22 H 0.963881 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 6 0 -2.756081 0.683580 0.000519 2 1 0 -3.174733 0.652011 -1.006747 3 1 0 -2.618177 1.724019 0.292777 4 1 0 -3.471685 0.224266 0.682263 5 6 0 -1.426477 -0.059820 0.042788 6 6 0 -0.363767 0.598790 -0.860791 7 1 0 -0.307591 0.156021 -1.855525 8 1 0 -0.569962 1.662811 -0.974750 9 6 0 0.939940 0.438857 -0.084867 10 1 0 0.401342 0.224189 1.003552 11 6 0 1.846452 1.634834 0.030118 12 1 0 1.299833 2.460809 0.481464 13 1 0 2.179750 1.937903 -0.965868 14 1 0 2.719070 1.413291 0.638599 15 6 0 -1.621159 -1.536381 -0.295202 16 1 0 -0.668546 -2.063917 -0.275108 17 1 0 -2.057547 -1.654892 -1.288608 18 1 0 -2.287893 -1.996566 0.434040 19 8 0 -0.894445 0.076882 1.353169 20 8 0 1.550041 -0.730889 -0.530021 21 8 0 2.664141 -1.043892 0.297311 22 1 0 2.284788 -1.715915 0.874845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7002902 1.0519476 0.9110684 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 509.3701594862 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 = 509.3560845405 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.96D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000566 0.000041 -0.000192 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -461.990011903 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 0.000000453 0.000000605 2 1 0.000000086 0.000000392 -0.000000510 3 1 0.000000021 0.000000946 -0.000000130 4 1 0.000000068 0.000000857 0.000000144 5 6 0.000003264 0.000001914 -0.000003023 6 6 0.000000249 -0.000022076 -0.000004818 7 1 0.000000857 0.000007494 -0.000004169 8 1 -0.000000875 0.000000305 0.000004598 9 6 -0.000007078 -0.000001228 0.000017432 10 1 0.000018445 -0.000018810 -0.000022610 11 6 0.000002292 0.000000825 -0.000001780 12 1 0.000001271 -0.000000453 0.000001114 13 1 -0.000001432 -0.000000317 -0.000000207 14 1 0.000002339 -0.000000628 -0.000002152 15 6 -0.000000425 -0.000000585 0.000002968 16 1 0.000004844 0.000002140 -0.000000335 17 1 -0.000000511 0.000000229 0.000000306 18 1 -0.000000549 0.000000502 0.000000497 19 8 -0.000007545 0.000014391 0.000003434 20 8 -0.000044754 0.000025804 -0.000022524 21 8 0.000029898 -0.000009036 0.000023933 22 1 -0.000000468 -0.000003119 0.000007228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044754 RMS 0.000010531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043820 RMS 0.000006867 Search for a saddle point. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.38901 0.00173 0.00239 0.00284 0.00337 Eigenvalues --- 0.00473 0.00914 0.01269 0.03224 0.03485 Eigenvalues --- 0.03827 0.04213 0.04359 0.04380 0.04417 Eigenvalues --- 0.04420 0.04520 0.04594 0.04924 0.06390 Eigenvalues --- 0.07526 0.08340 0.09450 0.11779 0.11937 Eigenvalues --- 0.12087 0.12232 0.12613 0.13433 0.13947 Eigenvalues --- 0.14076 0.14161 0.14723 0.16995 0.17303 Eigenvalues --- 0.17917 0.19019 0.21545 0.23328 0.26076 Eigenvalues --- 0.26558 0.26847 0.27967 0.30247 0.31709 Eigenvalues --- 0.32351 0.32570 0.32730 0.32780 0.33007 Eigenvalues --- 0.33141 0.33196 0.33535 0.33617 0.33624 Eigenvalues --- 0.34166 0.37433 0.42637 0.46660 0.48385 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.70012 0.39312 0.24818 -0.15038 0.14692 D47 D46 A13 A20 D37 1 0.12817 -0.12798 -0.12638 -0.11413 0.10649 RFO step: Lambda0=1.502764246D-09 Lambda=-4.49583706D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036564 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R2 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R3 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R4 2.87976 0.00000 0.00000 -0.00002 -0.00002 2.87974 R5 2.91507 -0.00001 0.00000 -0.00004 -0.00004 2.91503 R6 2.88601 0.00000 0.00000 0.00000 0.00000 2.88601 R7 2.68504 0.00000 0.00000 0.00001 0.00001 2.68505 R8 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R9 2.05941 0.00000 0.00000 0.00001 0.00001 2.05941 R10 2.88286 0.00000 0.00000 0.00000 0.00000 2.88286 R11 2.33044 -0.00002 0.00000 0.00008 0.00008 2.33052 R12 2.84424 0.00000 0.00000 0.00000 0.00000 2.84424 R13 2.63119 -0.00002 0.00000 -0.00008 -0.00008 2.63112 R14 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R15 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05813 0.00000 0.00000 0.00001 0.00001 2.05814 R18 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R20 2.68824 0.00004 0.00000 0.00018 0.00018 2.68842 R21 1.82147 0.00001 0.00000 0.00002 0.00002 1.82149 A1 1.90054 0.00000 0.00000 0.00000 0.00000 1.90053 A2 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A3 1.92433 0.00000 0.00000 0.00000 0.00000 1.92433 A4 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A5 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A6 1.92830 0.00000 0.00000 -0.00001 -0.00001 1.92829 A7 1.95687 0.00000 0.00000 0.00005 0.00005 1.95692 A8 1.93295 0.00000 0.00000 0.00003 0.00003 1.93298 A9 1.88110 -0.00001 0.00000 0.00000 0.00000 1.88110 A10 1.95086 -0.00001 0.00000 -0.00002 -0.00002 1.95084 A11 1.81437 0.00000 0.00000 -0.00005 -0.00005 1.81432 A12 1.92288 0.00000 0.00000 -0.00001 -0.00001 1.92287 A13 1.97853 0.00001 0.00000 0.00011 0.00011 1.97864 A14 1.92598 -0.00001 0.00000 -0.00006 -0.00006 1.92592 A15 1.81940 0.00000 0.00000 -0.00006 -0.00006 1.81933 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.95783 -0.00001 0.00000 0.00006 0.00006 1.95789 A18 1.89361 0.00001 0.00000 -0.00006 -0.00006 1.89355 A19 1.66485 0.00000 0.00000 -0.00006 -0.00006 1.66479 A20 2.06038 0.00000 0.00000 0.00002 0.00002 2.06040 A21 1.87541 -0.00001 0.00000 0.00001 0.00001 1.87542 A22 1.91128 0.00001 0.00000 0.00000 0.00000 1.91128 A23 1.90424 -0.00001 0.00000 -0.00005 -0.00005 1.90420 A24 2.01316 0.00001 0.00000 0.00005 0.00005 2.01321 A25 1.90943 0.00000 0.00000 0.00001 0.00001 1.90944 A26 1.91170 0.00000 0.00000 -0.00002 -0.00002 1.91168 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89709 A29 1.90265 0.00000 0.00000 0.00001 0.00001 1.90266 A30 1.89851 0.00000 0.00000 0.00001 0.00001 1.89852 A31 1.93128 -0.00001 0.00000 -0.00005 -0.00005 1.93123 A32 1.93625 0.00000 0.00000 0.00001 0.00001 1.93626 A33 1.91569 0.00000 0.00000 0.00001 0.00001 1.91570 A34 1.89010 0.00000 0.00000 -0.00001 -0.00001 1.89009 A35 1.89461 0.00000 0.00000 0.00002 0.00002 1.89463 A36 1.89496 0.00000 0.00000 0.00001 0.00001 1.89497 A37 1.91992 -0.00001 0.00000 -0.00004 -0.00004 1.91988 A38 1.76567 0.00001 0.00000 -0.00002 -0.00002 1.76565 D1 1.09978 0.00000 0.00000 0.00007 0.00007 1.09985 D2 -1.09248 0.00000 0.00000 0.00004 0.00004 -1.09244 D3 3.08617 0.00000 0.00000 0.00003 0.00003 3.08620 D4 -1.00056 0.00000 0.00000 0.00007 0.00007 -1.00049 D5 3.09037 0.00000 0.00000 0.00003 0.00003 3.09040 D6 0.98583 0.00000 0.00000 0.00003 0.00003 0.98586 D7 -3.09553 0.00000 0.00000 0.00007 0.00007 -3.09547 D8 0.99539 0.00000 0.00000 0.00003 0.00003 0.99543 D9 -1.10915 0.00000 0.00000 0.00002 0.00002 -1.10912 D10 -1.65136 0.00000 0.00000 0.00040 0.00040 -1.65096 D11 0.46788 0.00000 0.00000 0.00043 0.00043 0.46831 D12 2.49789 0.00001 0.00000 0.00030 0.00030 2.49819 D13 0.53106 0.00001 0.00000 0.00046 0.00046 0.53153 D14 2.65030 0.00000 0.00000 0.00050 0.00050 2.65080 D15 -1.60287 0.00001 0.00000 0.00037 0.00037 -1.60250 D16 2.60471 0.00001 0.00000 0.00041 0.00041 2.60512 D17 -1.55923 0.00001 0.00000 0.00044 0.00044 -1.55879 D18 0.47078 0.00001 0.00000 0.00032 0.00032 0.47109 D19 3.13090 0.00000 0.00000 0.00004 0.00004 3.13094 D20 1.03255 0.00000 0.00000 0.00008 0.00008 1.03262 D21 -1.06166 0.00000 0.00000 0.00005 0.00005 -1.06161 D22 0.93527 0.00000 0.00000 -0.00003 -0.00003 0.93524 D23 -1.16308 0.00000 0.00000 0.00000 0.00000 -1.16308 D24 3.02590 0.00000 0.00000 -0.00003 -0.00003 3.02587 D25 -1.07277 0.00000 0.00000 0.00005 0.00005 -1.07272 D26 3.11206 0.00000 0.00000 0.00009 0.00009 3.11215 D27 1.01785 0.00000 0.00000 0.00006 0.00006 1.01791 D28 -0.32231 0.00002 0.00000 0.00008 0.00008 -0.32222 D29 -2.33797 0.00001 0.00000 0.00011 0.00011 -2.33786 D30 1.63211 0.00000 0.00000 0.00002 0.00002 1.63212 D31 -2.46980 0.00001 0.00000 -0.00004 -0.00004 -2.46984 D32 1.79773 0.00000 0.00000 -0.00002 -0.00002 1.79771 D33 -0.51538 0.00000 0.00000 -0.00011 -0.00011 -0.51550 D34 1.73015 0.00001 0.00000 -0.00004 -0.00004 1.73011 D35 -0.28551 0.00000 0.00000 -0.00002 -0.00002 -0.28553 D36 -2.59862 0.00000 0.00000 -0.00011 -0.00011 -2.59873 D37 0.99387 0.00001 0.00000 0.00056 0.00056 0.99442 D38 -1.08391 0.00001 0.00000 0.00058 0.00058 -1.08334 D39 3.09841 0.00001 0.00000 0.00057 0.00057 3.09898 D40 -0.88338 0.00000 0.00000 0.00062 0.00062 -0.88276 D41 -2.96116 0.00000 0.00000 0.00064 0.00064 -2.96053 D42 1.22116 0.00000 0.00000 0.00063 0.00063 1.22180 D43 -3.03897 0.00000 0.00000 0.00064 0.00064 -3.03833 D44 1.16643 0.00000 0.00000 0.00066 0.00066 1.16709 D45 -0.93443 0.00000 0.00000 0.00066 0.00066 -0.93377 D46 -2.98581 0.00000 0.00000 0.00026 0.00026 -2.98554 D47 -1.20028 0.00000 0.00000 0.00018 0.00018 -1.20009 D48 0.95902 0.00000 0.00000 0.00019 0.00019 0.95921 D49 1.74026 0.00000 0.00000 -0.00013 -0.00013 1.74013 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-2.172780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5426 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5272 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4209 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5255 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2332 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5051 -DE/DX = 0.0 ! ! R13 R(9,20) 1.3924 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0931 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,18) 1.09 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4226 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8927 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2576 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.256 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5287 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3645 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4835 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.1202 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7498 -DE/DX = 0.0 ! ! A9 A(1,5,19) 107.7791 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7759 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.9558 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.173 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.3616 -DE/DX = 0.0 ! ! A14 A(5,6,8) 110.3505 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.2437 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1103 -DE/DX = 0.0 ! ! A17 A(7,6,9) 112.1754 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4959 -DE/DX = 0.0 ! ! A19 A(6,9,10) 95.389 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.0512 -DE/DX = 0.0 ! ! A21 A(6,9,20) 107.4529 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.508 -DE/DX = 0.0 ! ! A23 A(10,9,20) 109.105 -DE/DX = 0.0 ! ! A24 A(11,9,20) 115.3458 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.4025 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.5323 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.3731 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.696 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.014 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7766 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6541 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9387 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7609 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2947 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5529 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5731 -DE/DX = 0.0 ! ! A37 A(9,20,21) 110.0034 -DE/DX = 0.0 ! ! A38 A(20,21,22) 101.1655 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.0128 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -62.5943 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.8245 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -57.3276 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 177.0652 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 56.484 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.361 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 57.0318 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -63.5494 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -94.6161 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 26.8075 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 143.1186 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 30.4276 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 151.8513 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -91.8377 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 149.2388 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -89.3375 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 26.9736 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 179.3872 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 59.1606 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -60.8287 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 53.587 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -66.6396 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.3711 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -61.4653 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 178.3081 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 58.3188 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -18.4668 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -133.9556 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 93.5128 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -141.509 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 103.0022 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -29.5293 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 99.1303 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -16.3585 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -148.8901 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 56.9444 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -62.1037 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 177.5258 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -50.614 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -169.6621 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 69.9674 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -174.1203 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 66.8316 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -53.5389 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -171.0741 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) -68.7707 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 54.948 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) 99.7093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762426 0.681050 -0.001233 2 1 0 -3.184678 0.639033 -1.006613 3 1 0 -2.622344 1.724440 0.279229 4 1 0 -3.476116 0.229972 0.687977 5 6 0 -1.433500 -0.063362 0.044407 6 6 0 -0.373273 0.584198 -0.870011 7 1 0 -0.321108 0.130601 -1.860075 8 1 0 -0.578700 1.647154 -0.994781 9 6 0 0.932997 0.431206 -0.097005 10 1 0 0.398022 0.228971 0.995575 11 6 0 1.841227 1.627328 0.001795 12 1 0 1.297118 2.458771 0.446078 13 1 0 2.171328 1.919196 -0.998591 14 1 0 2.715750 1.411405 0.609560 15 6 0 -1.631002 -1.543280 -0.276852 16 1 0 -0.678904 -2.071651 -0.254397 17 1 0 -2.071036 -1.672063 -1.267366 18 1 0 -2.295654 -1.994768 0.459690 19 8 0 -0.896679 0.086941 1.351341 20 8 0 1.540230 -0.743993 -0.531590 21 8 0 2.656909 -1.049272 0.295152 22 1 0 2.278866 -1.714557 0.881279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091261 0.000000 3 H 1.089470 1.774181 0.000000 4 H 1.089878 1.767457 1.769021 0.000000 5 C 1.523902 2.159774 2.159797 2.161599 0.000000 6 C 2.544054 2.815255 2.771141 3.490048 1.542587 7 H 3.117422 3.030995 3.523156 4.056663 2.214065 8 H 2.586341 2.794203 2.409472 3.638008 2.176341 9 C 3.705098 4.222064 3.801901 4.482964 2.421756 10 H 3.344613 4.124639 3.445604 3.886330 2.084383 11 C 4.699901 5.220472 4.473238 5.540539 3.685658 12 H 4.454243 5.050569 3.991148 5.273502 3.738819 13 H 5.183595 5.506875 4.964881 6.131200 4.244191 14 H 5.560296 6.166329 5.357457 6.304057 4.439663 15 C 2.510723 2.776500 3.459766 2.734916 1.527211 16 H 3.461577 3.767298 4.297909 3.742984 2.166085 17 H 2.760118 2.578634 3.772549 3.068445 2.171433 18 H 2.755055 3.142820 3.737887 2.528848 2.155482 19 O 2.379797 3.331620 2.609357 2.667208 1.420860 20 O 4.563428 4.946025 4.906894 5.253540 3.104529 21 O 5.696583 6.218449 5.963576 6.277322 4.215014 22 H 5.650875 6.241300 6.017559 6.077695 4.148308 6 7 8 9 10 6 C 0.000000 7 H 1.090274 0.000000 8 H 1.089790 1.764942 0.000000 9 C 1.525545 2.184390 2.137700 0.000000 10 H 2.049755 2.946448 2.631871 1.233218 0.000000 11 C 2.598495 3.222180 2.617174 1.505107 2.241838 12 H 2.834841 3.654774 2.500698 2.130386 2.466238 13 H 2.876412 3.186450 2.763453 2.135517 3.158824 14 H 3.523559 4.118502 3.671905 2.153655 2.630403 15 C 2.541630 2.650338 3.435350 3.241147 2.979409 16 H 2.743342 2.748842 3.793115 2.981156 2.831088 17 H 2.851491 2.581307 3.649462 3.849377 3.851114 18 H 3.480621 3.714476 4.281006 4.076696 3.533847 19 O 2.335728 3.262879 2.835431 2.358801 1.350183 20 O 2.353745 2.448340 3.228311 1.392368 2.140918 21 O 3.634259 3.860789 4.404975 2.305965 2.688321 22 H 3.922389 4.204699 4.794412 2.715272 2.707016 11 12 13 14 15 11 C 0.000000 12 H 1.088458 0.000000 13 H 1.093127 1.772697 0.000000 14 H 1.086642 1.770937 1.772117 0.000000 15 C 4.710283 5.011280 5.193010 5.330116 0.000000 16 H 4.483206 4.991999 4.960293 4.939815 1.089114 17 H 5.272812 5.598584 5.564803 5.995327 1.091483 18 H 5.517520 5.722081 6.115523 6.061241 1.089999 19 O 3.419092 3.355269 4.276916 3.918429 2.418235 20 O 2.449134 3.357475 2.776499 2.707362 3.280315 21 O 2.813464 3.765392 3.274349 2.481380 4.354011 22 H 3.483276 4.309281 4.092632 3.168019 4.081380 16 17 18 19 20 16 H 0.000000 17 H 1.767430 0.000000 18 H 1.769099 1.771247 0.000000 19 O 2.699136 3.366130 2.661895 0.000000 20 O 2.600783 3.800517 4.154646 3.189735 0.000000 21 O 3.531985 5.018247 5.044692 3.877436 1.422557 22 H 3.188366 4.851817 4.602443 3.681092 1.866488 21 22 21 O 0.000000 22 H 0.963881 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 6 0 -2.756081 0.683580 0.000519 2 1 0 -3.174733 0.652011 -1.006747 3 1 0 -2.618177 1.724019 0.292777 4 1 0 -3.471685 0.224266 0.682263 5 6 0 -1.426477 -0.059820 0.042788 6 6 0 -0.363767 0.598790 -0.860791 7 1 0 -0.307591 0.156021 -1.855525 8 1 0 -0.569962 1.662811 -0.974750 9 6 0 0.939940 0.438857 -0.084867 10 1 0 0.401342 0.224189 1.003552 11 6 0 1.846452 1.634834 0.030118 12 1 0 1.299833 2.460809 0.481464 13 1 0 2.179750 1.937903 -0.965868 14 1 0 2.719070 1.413291 0.638599 15 6 0 -1.621159 -1.536381 -0.295202 16 1 0 -0.668546 -2.063917 -0.275108 17 1 0 -2.057547 -1.654892 -1.288608 18 1 0 -2.287893 -1.996566 0.434040 19 8 0 -0.894445 0.076882 1.353169 20 8 0 1.550041 -0.730889 -0.530021 21 8 0 2.664141 -1.043892 0.297311 22 1 0 2.284788 -1.715915 0.874845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7002902 1.0519476 0.9110684 ********************************************************************** 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 -- -19.34073 -19.32532 -19.26135 -10.36743 -10.34250 Alpha occ. eigenvalues -- -10.29601 -10.28818 -10.27482 -10.26798 -1.26155 Alpha occ. eigenvalues -- -1.11366 -1.04371 -0.89213 -0.86887 -0.80621 Alpha occ. eigenvalues -- -0.78912 -0.70902 -0.64481 -0.63779 -0.61691 Alpha occ. eigenvalues -- -0.57815 -0.55868 -0.53974 -0.53076 -0.51111 Alpha occ. eigenvalues -- -0.49862 -0.48774 -0.48628 -0.46119 -0.45493 Alpha occ. eigenvalues -- -0.44713 -0.43397 -0.42410 -0.40348 -0.39065 Alpha occ. eigenvalues -- -0.35448 -0.32655 Alpha virt. eigenvalues -- 0.03033 0.03461 0.03602 0.04164 0.04977 Alpha virt. eigenvalues -- 0.05423 0.05610 0.06151 0.06498 0.07547 Alpha virt. eigenvalues -- 0.07696 0.08027 0.08512 0.09550 0.10114 Alpha virt. eigenvalues -- 0.10917 0.11348 0.11651 0.11942 0.12066 Alpha virt. eigenvalues -- 0.13233 0.13546 0.14036 0.14185 0.14377 Alpha virt. eigenvalues -- 0.14617 0.15137 0.15351 0.15998 0.16344 Alpha virt. eigenvalues -- 0.16575 0.17434 0.17848 0.18002 0.18665 Alpha virt. eigenvalues -- 0.19139 0.20060 0.20836 0.20973 0.21281 Alpha virt. eigenvalues -- 0.21960 0.22726 0.22991 0.24007 0.24206 Alpha virt. eigenvalues -- 0.24539 0.24777 0.25335 0.25609 0.25925 Alpha virt. eigenvalues -- 0.26344 0.27291 0.27961 0.28585 0.28866 Alpha virt. eigenvalues -- 0.29476 0.30159 0.30274 0.30547 0.31286 Alpha virt. eigenvalues -- 0.31608 0.32805 0.33063 0.33488 0.33883 Alpha virt. eigenvalues -- 0.34319 0.35096 0.35284 0.35974 0.36333 Alpha virt. eigenvalues -- 0.36378 0.36946 0.37262 0.38024 0.38350 Alpha virt. eigenvalues -- 0.38819 0.39277 0.39391 0.39949 0.40367 Alpha virt. eigenvalues -- 0.40815 0.41145 0.41530 0.41778 0.42020 Alpha virt. eigenvalues -- 0.42409 0.42881 0.43266 0.43752 0.44112 Alpha virt. eigenvalues -- 0.44197 0.44400 0.44823 0.45773 0.45814 Alpha virt. eigenvalues -- 0.46632 0.47230 0.47922 0.48274 0.48524 Alpha virt. eigenvalues -- 0.48609 0.49575 0.49924 0.50848 0.51193 Alpha virt. eigenvalues -- 0.51988 0.52266 0.52684 0.52758 0.52845 Alpha virt. eigenvalues -- 0.53926 0.54559 0.55134 0.55265 0.56339 Alpha virt. eigenvalues -- 0.56875 0.57229 0.57599 0.58273 0.58705 Alpha virt. eigenvalues -- 0.59646 0.59913 0.60559 0.60766 0.61180 Alpha virt. eigenvalues -- 0.61525 0.62369 0.62818 0.63866 0.64387 Alpha virt. eigenvalues -- 0.65576 0.66199 0.66919 0.67476 0.67821 Alpha virt. eigenvalues -- 0.68479 0.69296 0.69738 0.71192 0.71361 Alpha virt. eigenvalues -- 0.72138 0.72754 0.73619 0.74026 0.74595 Alpha virt. eigenvalues -- 0.75553 0.76164 0.77046 0.77258 0.77934 Alpha virt. eigenvalues -- 0.78887 0.79114 0.79507 0.80095 0.80956 Alpha virt. eigenvalues -- 0.82187 0.82639 0.83088 0.83977 0.84548 Alpha virt. eigenvalues -- 0.84878 0.85690 0.85737 0.86445 0.86919 Alpha virt. eigenvalues -- 0.87665 0.88463 0.88689 0.89163 0.89423 Alpha virt. eigenvalues -- 0.90373 0.90809 0.90924 0.91123 0.92786 Alpha virt. eigenvalues -- 0.93040 0.93098 0.93756 0.94223 0.95400 Alpha virt. eigenvalues -- 0.96010 0.96296 0.96867 0.97670 0.98505 Alpha virt. eigenvalues -- 0.98833 0.99119 0.99671 1.00155 1.00512 Alpha virt. eigenvalues -- 1.01338 1.01472 1.02285 1.03131 1.03615 Alpha virt. eigenvalues -- 1.04935 1.05426 1.06340 1.06553 1.07169 Alpha virt. eigenvalues -- 1.07394 1.08300 1.08802 1.09489 1.10386 Alpha virt. eigenvalues -- 1.11444 1.11686 1.11986 1.13529 1.13980 Alpha virt. eigenvalues -- 1.14738 1.15277 1.15912 1.16453 1.16922 Alpha virt. eigenvalues -- 1.18299 1.18750 1.19184 1.19501 1.19668 Alpha virt. eigenvalues -- 1.21621 1.21964 1.22392 1.22556 1.24210 Alpha virt. eigenvalues -- 1.24733 1.25374 1.25888 1.27060 1.27910 Alpha virt. eigenvalues -- 1.29004 1.29196 1.29380 1.30420 1.31109 Alpha virt. eigenvalues -- 1.32105 1.32807 1.33203 1.34357 1.35068 Alpha virt. eigenvalues -- 1.36055 1.37137 1.38398 1.38831 1.39175 Alpha virt. eigenvalues -- 1.39577 1.41326 1.41574 1.42040 1.42823 Alpha virt. eigenvalues -- 1.43285 1.43593 1.45006 1.45534 1.45965 Alpha virt. eigenvalues -- 1.47039 1.47481 1.48367 1.48856 1.50070 Alpha virt. eigenvalues -- 1.50203 1.51061 1.51578 1.52571 1.53017 Alpha virt. eigenvalues -- 1.54386 1.54437 1.55153 1.55608 1.56028 Alpha virt. eigenvalues -- 1.57282 1.57667 1.57939 1.58680 1.59735 Alpha virt. eigenvalues -- 1.60121 1.60312 1.61891 1.62815 1.63144 Alpha virt. eigenvalues -- 1.63507 1.63888 1.64724 1.65244 1.65708 Alpha virt. eigenvalues -- 1.66600 1.67261 1.67739 1.68017 1.68948 Alpha virt. eigenvalues -- 1.69168 1.70201 1.70532 1.71278 1.72285 Alpha virt. eigenvalues -- 1.73638 1.73796 1.75585 1.75753 1.76849 Alpha virt. eigenvalues -- 1.76919 1.77978 1.78029 1.78879 1.79295 Alpha virt. eigenvalues -- 1.80436 1.81279 1.81996 1.83077 1.84282 Alpha virt. eigenvalues -- 1.85177 1.85536 1.86102 1.87662 1.88260 Alpha virt. eigenvalues -- 1.89532 1.90339 1.90882 1.91916 1.93254 Alpha virt. eigenvalues -- 1.93745 1.95289 1.95885 1.96976 1.98051 Alpha virt. eigenvalues -- 1.98728 1.99189 2.00205 2.01156 2.02255 Alpha virt. eigenvalues -- 2.03236 2.03735 2.04848 2.05595 2.05873 Alpha virt. eigenvalues -- 2.06942 2.07970 2.09318 2.10033 2.10822 Alpha virt. eigenvalues -- 2.11830 2.13006 2.13798 2.14310 2.15516 Alpha virt. eigenvalues -- 2.16023 2.17280 2.17405 2.18103 2.19239 Alpha virt. eigenvalues -- 2.20467 2.21780 2.23440 2.23922 2.24954 Alpha virt. eigenvalues -- 2.25252 2.26691 2.27332 2.29320 2.31062 Alpha virt. eigenvalues -- 2.32129 2.33250 2.33799 2.34319 2.34546 Alpha virt. eigenvalues -- 2.37353 2.39079 2.41181 2.41451 2.42198 Alpha virt. eigenvalues -- 2.44683 2.45344 2.47026 2.50339 2.51682 Alpha virt. eigenvalues -- 2.53439 2.54218 2.56612 2.57618 2.57966 Alpha virt. eigenvalues -- 2.59678 2.60994 2.62597 2.63365 2.65684 Alpha virt. eigenvalues -- 2.68249 2.69712 2.71426 2.72550 2.74997 Alpha virt. eigenvalues -- 2.76295 2.78030 2.80313 2.81563 2.85633 Alpha virt. eigenvalues -- 2.86523 2.87503 2.88823 2.93352 2.93708 Alpha virt. eigenvalues -- 2.95486 2.97855 2.98229 3.00777 3.02761 Alpha virt. eigenvalues -- 3.03326 3.06271 3.07900 3.10871 3.12219 Alpha virt. eigenvalues -- 3.13194 3.15148 3.16968 3.17341 3.20641 Alpha virt. eigenvalues -- 3.23601 3.23980 3.24360 3.28675 3.29076 Alpha virt. eigenvalues -- 3.30657 3.32707 3.35363 3.35719 3.36191 Alpha virt. eigenvalues -- 3.37130 3.37490 3.41256 3.41524 3.42986 Alpha virt. eigenvalues -- 3.43449 3.44537 3.46329 3.48198 3.49826 Alpha virt. eigenvalues -- 3.50452 3.50766 3.51654 3.52874 3.53534 Alpha virt. eigenvalues -- 3.54999 3.55567 3.56973 3.57686 3.58076 Alpha virt. eigenvalues -- 3.58607 3.60497 3.61102 3.62676 3.65476 Alpha virt. eigenvalues -- 3.65905 3.67541 3.68587 3.69599 3.70287 Alpha virt. eigenvalues -- 3.71012 3.71519 3.72890 3.74235 3.75373 Alpha virt. eigenvalues -- 3.76524 3.77040 3.78188 3.79737 3.80166 Alpha virt. eigenvalues -- 3.81332 3.82681 3.84264 3.84675 3.85261 Alpha virt. eigenvalues -- 3.86829 3.88417 3.90382 3.90607 3.91753 Alpha virt. eigenvalues -- 3.92908 3.94488 3.95566 3.96008 3.97246 Alpha virt. eigenvalues -- 3.98532 3.99259 4.01047 4.01482 4.02364 Alpha virt. eigenvalues -- 4.04028 4.05159 4.06211 4.07206 4.08313 Alpha virt. eigenvalues -- 4.09093 4.10309 4.11025 4.11305 4.15194 Alpha virt. eigenvalues -- 4.16240 4.16391 4.16852 4.18742 4.19086 Alpha virt. eigenvalues -- 4.21544 4.23170 4.24851 4.25460 4.26134 Alpha virt. eigenvalues -- 4.27579 4.28376 4.30046 4.32524 4.33499 Alpha virt. eigenvalues -- 4.33720 4.34353 4.36584 4.37559 4.40283 Alpha virt. eigenvalues -- 4.41877 4.42431 4.43688 4.45011 4.46624 Alpha virt. eigenvalues -- 4.48619 4.49212 4.51486 4.53176 4.54425 Alpha virt. eigenvalues -- 4.54937 4.55664 4.57735 4.58323 4.60126 Alpha virt. eigenvalues -- 4.61275 4.62615 4.63483 4.64186 4.64803 Alpha virt. eigenvalues -- 4.66545 4.67173 4.68042 4.69134 4.70870 Alpha virt. eigenvalues -- 4.71412 4.74713 4.75304 4.76601 4.79175 Alpha virt. eigenvalues -- 4.79476 4.79861 4.83752 4.85097 4.87282 Alpha virt. eigenvalues -- 4.88119 4.91753 4.92645 4.94684 4.95111 Alpha virt. eigenvalues -- 4.96635 4.97671 5.00544 5.00969 5.03108 Alpha virt. eigenvalues -- 5.04297 5.05458 5.05658 5.06262 5.08166 Alpha virt. eigenvalues -- 5.09188 5.11166 5.11894 5.13396 5.14236 Alpha virt. eigenvalues -- 5.15682 5.17366 5.17979 5.19854 5.21550 Alpha virt. eigenvalues -- 5.23041 5.24023 5.25152 5.25796 5.28004 Alpha virt. eigenvalues -- 5.29601 5.30494 5.32517 5.34563 5.36919 Alpha virt. eigenvalues -- 5.38946 5.41015 5.43455 5.44073 5.46998 Alpha virt. eigenvalues -- 5.47759 5.50522 5.51295 5.51821 5.55948 Alpha virt. eigenvalues -- 5.56778 5.58316 5.58830 5.60490 5.63276 Alpha virt. eigenvalues -- 5.64969 5.67283 5.72627 5.78103 5.82649 Alpha virt. eigenvalues -- 5.83025 5.85583 5.85817 5.90370 5.92352 Alpha virt. eigenvalues -- 5.94882 5.97136 5.97837 5.98306 5.99993 Alpha virt. eigenvalues -- 6.05251 6.08345 6.09614 6.12862 6.14416 Alpha virt. eigenvalues -- 6.16673 6.21372 6.31191 6.32114 6.40421 Alpha virt. eigenvalues -- 6.43120 6.47992 6.48999 6.56067 6.56976 Alpha virt. eigenvalues -- 6.57219 6.60544 6.62403 6.65227 6.68797 Alpha virt. eigenvalues -- 6.70244 6.71680 6.74799 6.77430 6.78424 Alpha virt. eigenvalues -- 6.81720 6.84722 6.85584 6.90697 6.92024 Alpha virt. eigenvalues -- 6.93095 6.96460 7.02144 7.03352 7.10128 Alpha virt. eigenvalues -- 7.11821 7.14453 7.18125 7.19322 7.26220 Alpha virt. eigenvalues -- 7.28798 7.37260 7.49536 7.52219 7.55111 Alpha virt. eigenvalues -- 7.65378 7.70994 7.73644 7.81211 8.00421 Alpha virt. eigenvalues -- 8.26294 8.38554 15.20052 15.73068 15.94727 Alpha virt. eigenvalues -- 17.21581 17.82171 17.91588 18.96435 19.25423 Alpha virt. eigenvalues -- 19.69002 Beta occ. eigenvalues -- -19.33861 -19.32524 -19.24678 -10.36190 -10.34283 Beta occ. eigenvalues -- -10.29596 -10.28795 -10.27447 -10.26800 -1.25812 Beta occ. eigenvalues -- -1.08095 -1.03780 -0.88238 -0.86243 -0.80364 Beta occ. eigenvalues -- -0.78865 -0.69987 -0.63550 -0.62538 -0.60569 Beta occ. eigenvalues -- -0.56982 -0.55223 -0.53741 -0.52574 -0.50704 Beta occ. eigenvalues -- -0.49226 -0.48439 -0.48263 -0.45559 -0.45113 Beta occ. eigenvalues -- -0.43275 -0.42399 -0.41105 -0.40119 -0.36661 Beta occ. eigenvalues -- -0.34023 Beta virt. eigenvalues -- -0.05352 0.03136 0.03505 0.03673 0.04219 Beta virt. eigenvalues -- 0.05022 0.05451 0.05700 0.06212 0.06526 Beta virt. eigenvalues -- 0.07581 0.07718 0.08111 0.08547 0.09693 Beta virt. eigenvalues -- 0.10284 0.10988 0.11416 0.11789 0.11991 Beta virt. eigenvalues -- 0.12131 0.13289 0.13581 0.14083 0.14235 Beta virt. eigenvalues -- 0.14455 0.14710 0.15214 0.15396 0.16088 Beta virt. eigenvalues -- 0.16443 0.16645 0.17468 0.17907 0.18079 Beta virt. eigenvalues -- 0.18747 0.19177 0.20170 0.20982 0.21152 Beta virt. eigenvalues -- 0.21311 0.22077 0.22829 0.23236 0.24176 Beta virt. eigenvalues -- 0.24387 0.24679 0.24937 0.25488 0.25716 Beta virt. eigenvalues -- 0.26038 0.26429 0.27345 0.28122 0.28665 Beta virt. eigenvalues -- 0.29058 0.29759 0.30276 0.30567 0.30701 Beta virt. eigenvalues -- 0.31464 0.31680 0.32903 0.33195 0.33553 Beta virt. eigenvalues -- 0.34055 0.34491 0.35251 0.35332 0.36087 Beta virt. eigenvalues -- 0.36401 0.36465 0.37030 0.37413 0.38196 Beta virt. eigenvalues -- 0.38526 0.39035 0.39402 0.39481 0.40050 Beta virt. eigenvalues -- 0.40502 0.40901 0.41231 0.41614 0.41931 Beta virt. eigenvalues -- 0.42148 0.42509 0.43000 0.43324 0.43904 Beta virt. eigenvalues -- 0.44188 0.44390 0.44506 0.45007 0.45859 Beta virt. eigenvalues -- 0.45912 0.46757 0.47340 0.48153 0.48332 Beta virt. eigenvalues -- 0.48620 0.48805 0.49695 0.49988 0.50913 Beta virt. eigenvalues -- 0.51245 0.52028 0.52350 0.52757 0.52880 Beta virt. eigenvalues -- 0.52951 0.54065 0.54627 0.55213 0.55349 Beta virt. eigenvalues -- 0.56499 0.56989 0.57324 0.57791 0.58337 Beta virt. eigenvalues -- 0.58938 0.59716 0.60031 0.60691 0.60886 Beta virt. eigenvalues -- 0.61373 0.61572 0.62498 0.62932 0.63933 Beta virt. eigenvalues -- 0.64474 0.65678 0.66416 0.66991 0.67630 Beta virt. eigenvalues -- 0.67926 0.68571 0.69424 0.69875 0.71296 Beta virt. eigenvalues -- 0.71443 0.72255 0.72983 0.73713 0.74093 Beta virt. eigenvalues -- 0.74636 0.75581 0.76217 0.77116 0.77332 Beta virt. eigenvalues -- 0.78072 0.78939 0.79243 0.79595 0.80137 Beta virt. eigenvalues -- 0.81035 0.82243 0.82703 0.83155 0.84058 Beta virt. eigenvalues -- 0.84618 0.84998 0.85769 0.85848 0.86518 Beta virt. eigenvalues -- 0.86969 0.87729 0.88535 0.88740 0.89204 Beta virt. eigenvalues -- 0.89452 0.90523 0.90878 0.91002 0.91172 Beta virt. eigenvalues -- 0.92900 0.93086 0.93170 0.93913 0.94249 Beta virt. eigenvalues -- 0.95432 0.96076 0.96369 0.97037 0.97830 Beta virt. eigenvalues -- 0.98639 0.98914 0.99193 0.99771 1.00210 Beta virt. eigenvalues -- 1.00634 1.01371 1.01511 1.02354 1.03222 Beta virt. eigenvalues -- 1.03734 1.04977 1.05492 1.06404 1.06673 Beta virt. eigenvalues -- 1.07214 1.07468 1.08346 1.08885 1.09588 Beta virt. eigenvalues -- 1.10502 1.11524 1.11788 1.12064 1.13589 Beta virt. eigenvalues -- 1.14064 1.14903 1.15338 1.16007 1.16523 Beta virt. eigenvalues -- 1.16955 1.18362 1.18919 1.19254 1.19541 Beta virt. eigenvalues -- 1.19770 1.21712 1.22031 1.22484 1.22648 Beta virt. eigenvalues -- 1.24261 1.24915 1.25442 1.25956 1.27153 Beta virt. eigenvalues -- 1.27946 1.29069 1.29251 1.29493 1.30474 Beta virt. eigenvalues -- 1.31149 1.32192 1.32911 1.33318 1.34410 Beta virt. eigenvalues -- 1.35161 1.36114 1.37204 1.38466 1.38908 Beta virt. eigenvalues -- 1.39209 1.39662 1.41474 1.41699 1.42112 Beta virt. eigenvalues -- 1.42871 1.43336 1.43749 1.45118 1.45667 Beta virt. eigenvalues -- 1.46064 1.47135 1.47551 1.48423 1.49036 Beta virt. eigenvalues -- 1.50190 1.50333 1.51213 1.51729 1.52629 Beta virt. eigenvalues -- 1.53115 1.54488 1.54522 1.55254 1.55659 Beta virt. eigenvalues -- 1.56096 1.57347 1.57740 1.58058 1.58759 Beta virt. eigenvalues -- 1.59865 1.60182 1.60375 1.61987 1.62927 Beta virt. eigenvalues -- 1.63225 1.63647 1.64007 1.64907 1.65281 Beta virt. eigenvalues -- 1.65783 1.66757 1.67344 1.67830 1.68130 Beta virt. eigenvalues -- 1.69012 1.69231 1.70307 1.70603 1.71375 Beta virt. eigenvalues -- 1.72353 1.73807 1.73891 1.75700 1.75868 Beta virt. eigenvalues -- 1.77015 1.77178 1.78052 1.78132 1.78962 Beta virt. eigenvalues -- 1.79376 1.80656 1.81377 1.82127 1.83153 Beta virt. eigenvalues -- 1.84531 1.85274 1.85654 1.86266 1.87786 Beta virt. eigenvalues -- 1.88388 1.89686 1.90507 1.91016 1.92177 Beta virt. eigenvalues -- 1.93419 1.93941 1.95430 1.95982 1.97159 Beta virt. eigenvalues -- 1.98240 1.98848 1.99381 2.00331 2.01352 Beta virt. eigenvalues -- 2.02364 2.03363 2.03878 2.04996 2.05683 Beta virt. eigenvalues -- 2.06229 2.07069 2.08077 2.09538 2.10149 Beta virt. eigenvalues -- 2.11013 2.12185 2.13032 2.13902 2.14668 Beta virt. eigenvalues -- 2.15698 2.16148 2.17496 2.17530 2.18255 Beta virt. eigenvalues -- 2.19482 2.20554 2.21881 2.23562 2.24046 Beta virt. eigenvalues -- 2.25352 2.25406 2.26773 2.27492 2.29499 Beta virt. eigenvalues -- 2.31189 2.32304 2.33402 2.33895 2.34440 Beta virt. eigenvalues -- 2.34725 2.37526 2.39478 2.41359 2.41659 Beta virt. eigenvalues -- 2.42429 2.44873 2.45552 2.47230 2.50466 Beta virt. eigenvalues -- 2.51902 2.53748 2.54554 2.57006 2.57869 Beta virt. eigenvalues -- 2.58218 2.59922 2.61208 2.62824 2.63643 Beta virt. eigenvalues -- 2.66093 2.68672 2.69956 2.71782 2.73122 Beta virt. eigenvalues -- 2.75263 2.76624 2.78386 2.80694 2.82157 Beta virt. eigenvalues -- 2.86043 2.87172 2.87977 2.89453 2.93708 Beta virt. eigenvalues -- 2.94076 2.95842 2.98365 2.98695 3.01022 Beta virt. eigenvalues -- 3.03092 3.03621 3.06671 3.08118 3.11291 Beta virt. eigenvalues -- 3.12627 3.13530 3.15391 3.17186 3.17693 Beta virt. eigenvalues -- 3.20982 3.23798 3.24222 3.24562 3.28895 Beta virt. eigenvalues -- 3.29309 3.30870 3.32970 3.35526 3.35887 Beta virt. eigenvalues -- 3.36419 3.37373 3.37786 3.41406 3.41654 Beta virt. eigenvalues -- 3.43146 3.43780 3.44751 3.46550 3.48302 Beta virt. eigenvalues -- 3.50287 3.50597 3.50992 3.51788 3.52979 Beta virt. eigenvalues -- 3.53746 3.55238 3.55772 3.57084 3.57885 Beta virt. eigenvalues -- 3.58205 3.58737 3.60660 3.61378 3.62807 Beta virt. eigenvalues -- 3.65646 3.66211 3.67917 3.68770 3.69708 Beta virt. eigenvalues -- 3.70421 3.71177 3.71599 3.73023 3.74528 Beta virt. eigenvalues -- 3.75562 3.76650 3.77217 3.78389 3.79931 Beta virt. eigenvalues -- 3.80418 3.81469 3.82963 3.84474 3.84924 Beta virt. eigenvalues -- 3.85516 3.86980 3.88626 3.90534 3.90745 Beta virt. eigenvalues -- 3.91995 3.93255 3.94904 3.96027 3.96252 Beta virt. eigenvalues -- 3.97544 3.98746 3.99552 4.01242 4.01611 Beta virt. eigenvalues -- 4.02551 4.04198 4.05293 4.06427 4.07426 Beta virt. eigenvalues -- 4.08631 4.09269 4.10484 4.11290 4.11404 Beta virt. eigenvalues -- 4.15564 4.16328 4.16560 4.17246 4.19023 Beta virt. eigenvalues -- 4.19395 4.21720 4.23382 4.25078 4.25678 Beta virt. eigenvalues -- 4.26442 4.27723 4.28721 4.30283 4.32925 Beta virt. eigenvalues -- 4.33767 4.33983 4.34706 4.36744 4.37722 Beta virt. eigenvalues -- 4.40417 4.42313 4.42650 4.43899 4.45307 Beta virt. eigenvalues -- 4.46954 4.48757 4.49485 4.51622 4.53374 Beta virt. eigenvalues -- 4.54490 4.55197 4.55967 4.57836 4.58395 Beta virt. eigenvalues -- 4.60241 4.61426 4.62812 4.63762 4.64376 Beta virt. eigenvalues -- 4.64935 4.66662 4.67480 4.68256 4.69233 Beta virt. eigenvalues -- 4.71064 4.71532 4.74885 4.75584 4.76814 Beta virt. eigenvalues -- 4.79193 4.79667 4.80245 4.83890 4.85247 Beta virt. eigenvalues -- 4.87495 4.88327 4.91925 4.92809 4.94862 Beta virt. eigenvalues -- 4.95272 4.96814 4.97850 5.00820 5.01078 Beta virt. eigenvalues -- 5.03347 5.04484 5.05652 5.05969 5.06381 Beta virt. eigenvalues -- 5.08283 5.09368 5.11320 5.12063 5.13564 Beta virt. eigenvalues -- 5.14479 5.15819 5.17530 5.18117 5.20009 Beta virt. eigenvalues -- 5.21658 5.23220 5.24180 5.25293 5.25952 Beta virt. eigenvalues -- 5.28189 5.29811 5.30609 5.32657 5.34738 Beta virt. eigenvalues -- 5.37111 5.39083 5.41134 5.43529 5.44191 Beta virt. eigenvalues -- 5.47166 5.47915 5.50682 5.51451 5.51970 Beta virt. eigenvalues -- 5.55957 5.57072 5.58412 5.58917 5.60666 Beta virt. eigenvalues -- 5.63380 5.65182 5.67476 5.72987 5.78442 Beta virt. eigenvalues -- 5.82760 5.83363 5.85725 5.85953 5.90570 Beta virt. eigenvalues -- 5.92461 5.94970 5.97194 5.97995 5.98460 Beta virt. eigenvalues -- 6.00996 6.05350 6.09171 6.10016 6.13243 Beta virt. eigenvalues -- 6.14657 6.17069 6.21889 6.31400 6.32363 Beta virt. eigenvalues -- 6.41173 6.43532 6.48129 6.49304 6.56311 Beta virt. eigenvalues -- 6.57076 6.57289 6.60801 6.62601 6.65505 Beta virt. eigenvalues -- 6.69040 6.70860 6.72355 6.76282 6.78990 Beta virt. eigenvalues -- 6.80205 6.82263 6.86445 6.87642 6.90932 Beta virt. eigenvalues -- 6.93101 6.93782 6.96822 7.02307 7.03714 Beta virt. eigenvalues -- 7.11594 7.12470 7.16948 7.19861 7.21327 Beta virt. eigenvalues -- 7.28166 7.31038 7.37629 7.50064 7.54643 Beta virt. eigenvalues -- 7.57067 7.65706 7.73729 7.75225 7.81568 Beta virt. eigenvalues -- 8.05611 8.26391 8.38717 15.20220 15.74628 Beta virt. eigenvalues -- 15.95045 17.22013 17.82220 17.91655 18.96600 Beta virt. eigenvalues -- 19.25516 19.69236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.167349 0.395550 0.436713 0.487768 -0.727790 0.050630 2 H 0.395550 0.355605 -0.003395 0.002704 -0.033260 -0.006959 3 H 0.436713 -0.003395 0.348172 0.017029 -0.043317 -0.043793 4 H 0.487768 0.002704 0.017029 0.362336 -0.060666 0.001312 5 C -0.727790 -0.033260 -0.043317 -0.060666 5.874360 -0.179666 6 C 0.050630 -0.006959 -0.043793 0.001312 -0.179666 6.755525 7 H 0.017601 0.001236 0.001567 0.002669 0.050965 0.211848 8 H -0.041914 -0.000505 -0.010640 -0.003128 -0.022533 0.485891 9 C -0.060671 -0.000364 0.004138 0.001050 0.126020 -0.539014 10 H -0.039359 -0.000281 -0.005123 -0.006143 -0.047290 -0.037430 11 C -0.000253 0.000493 -0.001736 0.001456 -0.057201 -0.027397 12 H 0.005759 0.000073 0.000686 0.000410 -0.003113 -0.044529 13 H 0.002148 -0.000212 -0.000128 0.000284 -0.012188 -0.012886 14 H 0.000601 0.000155 -0.000074 -0.000082 0.002321 0.003719 15 C -0.134552 -0.005431 -0.000728 -0.052022 -0.327586 -0.017979 16 H 0.013975 -0.000832 0.001722 0.001681 -0.100531 -0.037546 17 H -0.034281 -0.003336 -0.000022 -0.008422 0.032484 -0.009449 18 H -0.039000 0.000232 -0.003694 -0.013186 -0.050021 0.011355 19 O 0.016535 0.000793 0.015271 0.004130 -0.553903 0.096844 20 O 0.005237 0.000674 0.000790 0.000024 0.059060 0.104648 21 O -0.002226 0.000085 -0.000328 -0.000112 -0.002358 0.011099 22 H -0.000742 -0.000042 0.000029 -0.000101 -0.001623 -0.003025 7 8 9 10 11 12 1 C 0.017601 -0.041914 -0.060671 -0.039359 -0.000253 0.005759 2 H 0.001236 -0.000505 -0.000364 -0.000281 0.000493 0.000073 3 H 0.001567 -0.010640 0.004138 -0.005123 -0.001736 0.000686 4 H 0.002669 -0.003128 0.001050 -0.006143 0.001456 0.000410 5 C 0.050965 -0.022533 0.126020 -0.047290 -0.057201 -0.003113 6 C 0.211848 0.485891 -0.539014 -0.037430 -0.027397 -0.044529 7 H 0.425917 -0.028334 0.054780 0.009001 -0.023681 0.002136 8 H -0.028334 0.419624 -0.068197 0.000565 -0.003570 -0.013614 9 C 0.054780 -0.068197 6.378964 0.309869 -0.508157 0.042948 10 H 0.009001 0.000565 0.309869 0.570330 -0.070811 -0.010505 11 C -0.023681 -0.003570 -0.508157 -0.070811 6.549201 0.401254 12 H 0.002136 -0.013614 0.042948 -0.010505 0.401254 0.355406 13 H 0.000759 -0.004844 -0.019793 0.006384 0.408108 0.008869 14 H -0.004757 0.005033 -0.109857 -0.019746 0.469959 0.008861 15 C -0.029833 0.035940 -0.076625 -0.035379 -0.011751 -0.002872 16 H -0.004634 0.001077 0.005019 -0.013104 -0.002491 -0.000459 17 H -0.012579 0.003507 0.003765 0.006140 0.000378 -0.000116 18 H 0.000766 0.001673 -0.001178 0.013129 -0.001205 -0.000036 19 O -0.002833 -0.005022 -0.134646 0.051167 0.002218 -0.010635 20 O -0.008279 0.001859 -0.215020 -0.072602 0.000235 -0.006223 21 O -0.004465 0.000370 -0.219605 0.036622 0.029976 -0.002064 22 H 0.000549 0.000130 0.007798 0.030588 -0.015136 -0.001091 13 14 15 16 17 18 1 C 0.002148 0.000601 -0.134552 0.013975 -0.034281 -0.039000 2 H -0.000212 0.000155 -0.005431 -0.000832 -0.003336 0.000232 3 H -0.000128 -0.000074 -0.000728 0.001722 -0.000022 -0.003694 4 H 0.000284 -0.000082 -0.052022 0.001681 -0.008422 -0.013186 5 C -0.012188 0.002321 -0.327586 -0.100531 0.032484 -0.050021 6 C -0.012886 0.003719 -0.017979 -0.037546 -0.009449 0.011355 7 H 0.000759 -0.004757 -0.029833 -0.004634 -0.012579 0.000766 8 H -0.004844 0.005033 0.035940 0.001077 0.003507 0.001673 9 C -0.019793 -0.109857 -0.076625 0.005019 0.003765 -0.001178 10 H 0.006384 -0.019746 -0.035379 -0.013104 0.006140 0.013129 11 C 0.408108 0.469959 -0.011751 -0.002491 0.000378 -0.001205 12 H 0.008869 0.008861 -0.002872 -0.000459 -0.000116 -0.000036 13 H 0.368881 -0.008501 -0.002627 0.000133 -0.000199 -0.000187 14 H -0.008501 0.378696 0.002467 0.000582 0.000129 0.000033 15 C -0.002627 0.002467 6.700023 0.430843 0.382427 0.450563 16 H 0.000133 0.000582 0.430843 0.414799 -0.029121 -0.018275 17 H -0.000199 0.000129 0.382427 -0.029121 0.393211 0.016870 18 H -0.000187 0.000033 0.450563 -0.018275 0.016870 0.359697 19 O 0.002205 -0.000555 0.141393 0.030187 -0.006189 -0.003915 20 O -0.022698 0.011965 -0.018695 -0.022847 -0.002229 0.001374 21 O -0.002698 -0.010590 0.006676 -0.000981 0.000508 0.000233 22 H 0.000761 -0.004057 0.001179 0.000031 0.000238 0.000362 19 20 21 22 1 C 0.016535 0.005237 -0.002226 -0.000742 2 H 0.000793 0.000674 0.000085 -0.000042 3 H 0.015271 0.000790 -0.000328 0.000029 4 H 0.004130 0.000024 -0.000112 -0.000101 5 C -0.553903 0.059060 -0.002358 -0.001623 6 C 0.096844 0.104648 0.011099 -0.003025 7 H -0.002833 -0.008279 -0.004465 0.000549 8 H -0.005022 0.001859 0.000370 0.000130 9 C -0.134646 -0.215020 -0.219605 0.007798 10 H 0.051167 -0.072602 0.036622 0.030588 11 C 0.002218 0.000235 0.029976 -0.015136 12 H -0.010635 -0.006223 -0.002064 -0.001091 13 H 0.002205 -0.022698 -0.002698 0.000761 14 H -0.000555 0.011965 -0.010590 -0.004057 15 C 0.141393 -0.018695 0.006676 0.001179 16 H 0.030187 -0.022847 -0.000981 0.000031 17 H -0.006189 -0.002229 0.000508 0.000238 18 H -0.003915 0.001374 0.000233 0.000362 19 O 9.341987 -0.003323 0.011316 0.000464 20 O -0.003323 8.882822 -0.179765 0.021795 21 O 0.011316 -0.179765 8.464643 0.199771 22 H 0.000464 0.021795 0.199771 0.580289 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023872 -0.002032 0.003961 0.002221 -0.002629 -0.009016 2 H -0.002032 0.004708 -0.003013 -0.001699 0.002624 0.006570 3 H 0.003961 -0.003013 0.005457 0.002067 -0.004422 -0.008453 4 H 0.002221 -0.001699 0.002067 0.001368 -0.001264 -0.003346 5 C -0.002629 0.002624 -0.004422 -0.001264 0.021248 -0.056705 6 C -0.009016 0.006570 -0.008453 -0.003346 -0.056705 0.128776 7 H 0.000264 -0.001518 0.001864 0.000635 0.021278 -0.046912 8 H 0.000589 0.000957 -0.002456 -0.000557 -0.015097 0.024855 9 C -0.000680 -0.004161 0.006054 0.002348 0.056838 -0.150037 10 H 0.000769 -0.000091 -0.000049 0.000157 -0.014914 0.006928 11 C -0.001422 0.000241 -0.000592 -0.000312 -0.003463 0.016570 12 H -0.000201 -0.000088 0.000224 0.000020 0.003321 -0.003011 13 H -0.000047 -0.000007 -0.000004 -0.000007 -0.001333 0.001391 14 H 0.000030 0.000056 -0.000119 -0.000031 -0.002704 0.003374 15 C 0.011655 0.001994 -0.001284 -0.000904 -0.001225 0.010437 16 H 0.001220 -0.000196 0.000254 0.000276 0.002710 -0.003096 17 H 0.000039 -0.000083 -0.000170 -0.000066 0.000304 0.000686 18 H -0.000601 0.000460 -0.000299 -0.000621 -0.004996 0.001349 19 O -0.005117 -0.002696 0.002485 0.002847 -0.061179 0.057052 20 O 0.000017 0.000055 -0.000070 -0.000106 0.001158 0.007277 21 O 0.000039 0.000074 -0.000103 -0.000034 -0.002429 0.005714 22 H -0.000015 -0.000008 0.000009 0.000009 0.000382 -0.000893 7 8 9 10 11 12 1 C 0.000264 0.000589 -0.000680 0.000769 -0.001422 -0.000201 2 H -0.001518 0.000957 -0.004161 -0.000091 0.000241 -0.000088 3 H 0.001864 -0.002456 0.006054 -0.000049 -0.000592 0.000224 4 H 0.000635 -0.000557 0.002348 0.000157 -0.000312 0.000020 5 C 0.021278 -0.015097 0.056838 -0.014914 -0.003463 0.003321 6 C -0.046912 0.024855 -0.150037 0.006928 0.016570 -0.003011 7 H 0.027527 -0.011844 0.028761 -0.002049 -0.001980 0.001625 8 H -0.011844 0.010033 -0.022045 0.004032 0.004377 -0.002041 9 C 0.028761 -0.022045 0.718731 -0.007025 -0.014404 0.009398 10 H -0.002049 0.004032 -0.007025 -0.077111 0.005041 0.001405 11 C -0.001980 0.004377 -0.014404 0.005041 -0.005136 -0.002356 12 H 0.001625 -0.002041 0.009398 0.001405 -0.002356 0.000259 13 H -0.000441 0.000461 -0.002111 0.000006 0.006914 0.002303 14 H -0.001138 0.001418 -0.014419 0.000071 0.001278 -0.002891 15 C -0.004537 0.001353 -0.014995 0.001399 0.002487 -0.000135 16 H 0.000787 -0.000312 0.003518 -0.000143 0.000031 0.000024 17 H -0.001065 0.000290 -0.000725 -0.000051 0.000140 -0.000014 18 H -0.000152 0.000177 -0.001348 0.000113 0.000098 0.000001 19 O -0.007359 0.006373 -0.138678 -0.026587 0.007319 -0.001969 20 O -0.000390 0.000613 -0.031972 0.005533 -0.006524 -0.000227 21 O -0.001966 0.000899 -0.024828 -0.000877 0.006831 -0.000916 22 H 0.000258 -0.000112 0.007049 0.000907 -0.001587 0.000061 13 14 15 16 17 18 1 C -0.000047 0.000030 0.011655 0.001220 0.000039 -0.000601 2 H -0.000007 0.000056 0.001994 -0.000196 -0.000083 0.000460 3 H -0.000004 -0.000119 -0.001284 0.000254 -0.000170 -0.000299 4 H -0.000007 -0.000031 -0.000904 0.000276 -0.000066 -0.000621 5 C -0.001333 -0.002704 -0.001225 0.002710 0.000304 -0.004996 6 C 0.001391 0.003374 0.010437 -0.003096 0.000686 0.001349 7 H -0.000441 -0.001138 -0.004537 0.000787 -0.001065 -0.000152 8 H 0.000461 0.001418 0.001353 -0.000312 0.000290 0.000177 9 C -0.002111 -0.014419 -0.014995 0.003518 -0.000725 -0.001348 10 H 0.000006 0.000071 0.001399 -0.000143 -0.000051 0.000113 11 C 0.006914 0.001278 0.002487 0.000031 0.000140 0.000098 12 H 0.002303 -0.002891 -0.000135 0.000024 -0.000014 0.000001 13 H 0.009137 -0.001299 0.000111 0.000010 0.000001 0.000006 14 H -0.001299 0.011802 0.000479 -0.000003 0.000048 0.000006 15 C 0.000111 0.000479 -0.002626 -0.004322 -0.001378 0.004514 16 H 0.000010 -0.000003 -0.004322 -0.000237 0.000187 0.000174 17 H 0.000001 0.000048 -0.001378 0.000187 0.002481 -0.001208 18 H 0.000006 0.000006 0.004514 0.000174 -0.001208 0.002259 19 O 0.000576 0.003376 -0.015905 -0.000711 -0.000595 0.000212 20 O 0.000394 -0.002936 0.000571 -0.000362 0.000109 0.000032 21 O 0.000264 0.003918 0.000643 -0.000191 0.000125 0.000006 22 H -0.000047 -0.000510 -0.000315 0.000023 -0.000032 -0.000003 19 20 21 22 1 C -0.005117 0.000017 0.000039 -0.000015 2 H -0.002696 0.000055 0.000074 -0.000008 3 H 0.002485 -0.000070 -0.000103 0.000009 4 H 0.002847 -0.000106 -0.000034 0.000009 5 C -0.061179 0.001158 -0.002429 0.000382 6 C 0.057052 0.007277 0.005714 -0.000893 7 H -0.007359 -0.000390 -0.001966 0.000258 8 H 0.006373 0.000613 0.000899 -0.000112 9 C -0.138678 -0.031972 -0.024828 0.007049 10 H -0.026587 0.005533 -0.000877 0.000907 11 C 0.007319 -0.006524 0.006831 -0.001587 12 H -0.001969 -0.000227 -0.000916 0.000061 13 H 0.000576 0.000394 0.000264 -0.000047 14 H 0.003376 -0.002936 0.003918 -0.000510 15 C -0.015905 0.000571 0.000643 -0.000315 16 H -0.000711 -0.000362 -0.000191 0.000023 17 H -0.000595 0.000109 0.000125 -0.000032 18 H 0.000212 0.000032 0.000006 -0.000003 19 O 0.813879 0.006229 0.005226 -0.001526 20 O 0.006229 0.106592 -0.011553 0.000628 21 O 0.005226 -0.011553 0.016197 -0.003510 22 H -0.001526 0.000628 -0.003510 0.003331 Mulliken charges and spin densities: 1 2 1 C -1.519079 0.022916 2 H 0.297017 0.002146 3 H 0.286864 0.001340 4 H 0.261010 0.003002 5 C 2.077837 -0.062499 6 C -0.773199 -0.010489 7 H 0.339601 0.001647 8 H 0.246631 0.001964 9 C 1.018777 0.405270 10 H 0.323978 -0.102534 11 C -1.139888 0.013549 12 H 0.268854 0.004793 13 H 0.288431 0.016278 14 H 0.273698 -0.000194 15 C -1.435430 -0.011981 16 H 0.330772 -0.000360 17 H 0.266284 -0.000976 18 H 0.274407 0.000177 19 O -0.993488 0.643254 20 O -0.538801 0.075069 21 O -0.336110 -0.006471 22 H 0.181833 0.004099 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.674187 0.029404 5 C 2.077837 -0.062499 6 C -0.186967 -0.006878 9 C 1.342755 0.302735 11 C -0.308905 0.034426 15 C -0.563967 -0.013140 19 O -0.993488 0.643254 20 O -0.538801 0.075069 21 O -0.154277 -0.002372 Electronic spatial extent (au): = 1397.8465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1906 Y= 0.4389 Z= -0.8768 Tot= 0.9989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7088 YY= -52.5502 ZZ= -58.5263 XY= 0.6026 XZ= 4.9879 YZ= -3.1545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4471 YY= 3.7116 ZZ= -2.2645 XY= 0.6026 XZ= 4.9879 YZ= -3.1545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6076 YYY= -9.1328 ZZZ= -3.2105 XYY= 12.0626 XXY= -1.1815 XXZ= 7.2065 XZZ= 9.8731 YZZ= -4.4313 YYZ= 6.7433 XYZ= -5.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.7594 YYYY= -423.0501 ZZZZ= -212.4410 XXXY= -2.5007 XXXZ= 5.9159 YYYX= -33.9163 YYYZ= -10.2224 ZZZX= 9.6026 ZZZY= -3.6655 XXYY= -256.5696 XXZZ= -219.5531 YYZZ= -104.2317 XXYZ= -16.0391 YYXZ= 8.7456 ZZXY= -7.1830 N-N= 5.093560845405D+02 E-N=-2.099036065606D+03 KE= 4.592896344262D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01661 18.66868 6.66145 6.22720 2 H(1) 0.00209 9.33840 3.33217 3.11496 3 H(1) -0.00028 -1.24511 -0.44429 -0.41532 4 H(1) -0.00003 -0.15157 -0.05409 -0.05056 5 C(13) -0.00568 -6.38670 -2.27893 -2.13037 6 C(13) -0.00669 -7.52374 -2.68466 -2.50965 7 H(1) -0.00016 -0.70973 -0.25325 -0.23674 8 H(1) 0.00001 0.06552 0.02338 0.02186 9 C(13) 0.08053 90.52750 32.30246 30.19672 10 H(1) -0.00697 -31.16377 -11.12001 -10.39511 11 C(13) 0.00777 8.73017 3.11514 2.91207 12 H(1) 0.00037 1.63392 0.58302 0.54502 13 H(1) 0.01151 51.45695 18.36112 17.16419 14 H(1) 0.00170 7.59737 2.71093 2.53421 15 C(13) -0.00242 -2.72542 -0.97250 -0.90910 16 H(1) -0.00014 -0.62633 -0.22349 -0.20892 17 H(1) -0.00037 -1.63616 -0.58382 -0.54576 18 H(1) -0.00001 -0.05001 -0.01785 -0.01668 19 O(17) 0.05580 -33.82777 -12.07059 -11.28373 20 O(17) 0.01224 -7.42052 -2.64783 -2.47522 21 O(17) 0.01908 -11.56419 -4.12639 -3.85740 22 H(1) 0.00093 4.17137 1.48845 1.39142 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015842 -0.007921 -0.007921 2 Atom 0.001349 -0.003459 0.002110 3 Atom 0.001398 0.002464 -0.003862 4 Atom 0.010927 -0.006676 -0.004250 5 Atom -0.000585 -0.014587 0.015172 6 Atom 0.016984 -0.019028 0.002045 7 Atom -0.000982 -0.006907 0.007889 8 Atom -0.000641 0.000109 0.000531 9 Atom -0.161177 -0.208357 0.369534 10 Atom 0.079166 -0.099322 0.020156 11 Atom 0.000726 0.016093 -0.016819 12 Atom -0.004775 0.010394 -0.005619 13 Atom -0.001848 0.000023 0.001824 14 Atom 0.008402 -0.003799 -0.004603 15 Atom -0.002040 0.000717 0.001323 16 Atom -0.003290 0.005119 -0.001829 17 Atom -0.000484 -0.000586 0.001070 18 Atom -0.000675 0.004042 -0.003367 19 Atom 2.098397 -1.241750 -0.856647 20 Atom 0.097971 -0.204162 0.106191 21 Atom -0.020115 0.001203 0.018911 22 Atom 0.001074 0.001545 -0.002620 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.016553 0.015833 -0.008767 2 Atom -0.001024 0.004147 -0.000340 3 Atom -0.007008 0.003498 -0.003308 4 Atom -0.000388 0.002100 -0.000667 5 Atom 0.000250 0.017686 0.000109 6 Atom 0.011292 -0.010904 -0.007080 7 Atom 0.000966 0.003673 0.001490 8 Atom -0.003992 0.002284 -0.007934 9 Atom 0.065062 -0.227177 -0.178813 10 Atom 0.032375 -0.114565 -0.027709 11 Atom 0.029460 -0.010279 -0.014070 12 Atom 0.004309 -0.001361 0.002168 13 Atom 0.005284 -0.003585 -0.002521 14 Atom 0.006902 0.003650 0.001574 15 Atom 0.004624 0.002448 0.007504 16 Atom 0.002399 -0.000356 0.006220 17 Atom 0.002129 0.002252 0.003191 18 Atom 0.006020 0.002058 0.003854 19 Atom 0.200537 -1.155914 -0.067739 20 Atom 0.078617 -0.303510 -0.080580 21 Atom -0.004362 0.006388 -0.011939 22 Atom -0.005898 0.001929 -0.002490 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0168 -2.252 -0.803 -0.751 0.1707 0.8357 0.5220 1 C(13) Bbb -0.0157 -2.102 -0.750 -0.701 -0.5615 -0.3528 0.7485 Bcc 0.0324 4.354 1.554 1.452 0.8097 -0.4209 0.4090 Baa -0.0038 -2.006 -0.716 -0.669 0.3325 0.9255 -0.1812 2 H(1) Bbb -0.0022 -1.189 -0.424 -0.396 0.6584 -0.3654 -0.6581 Bcc 0.0060 3.195 1.140 1.066 0.6753 -0.0995 0.7308 Baa -0.0056 -3.005 -1.072 -1.002 -0.5450 -0.1334 0.8278 3 H(1) Bbb -0.0049 -2.630 -0.938 -0.877 0.5302 0.7100 0.4635 Bcc 0.0106 5.634 2.010 1.879 -0.6496 0.6915 -0.3162 Baa -0.0068 -3.654 -1.304 -1.219 -0.0091 0.9668 0.2555 4 H(1) Bbb -0.0044 -2.335 -0.833 -0.779 -0.1378 -0.2543 0.9573 Bcc 0.0112 5.989 2.137 1.998 0.9904 -0.0265 0.1355 Baa -0.0146 -1.959 -0.699 -0.653 -0.0526 0.9982 0.0276 5 C(13) Bbb -0.0121 -1.618 -0.577 -0.540 0.8371 0.0592 -0.5439 Bcc 0.0267 3.577 1.276 1.193 0.5446 0.0055 0.8387 Baa -0.0229 -3.079 -1.099 -1.027 -0.2237 0.9590 0.1741 6 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.4858 -0.0452 0.8729 Bcc 0.0266 3.570 1.274 1.191 0.8450 0.2798 -0.4558 Baa -0.0071 -3.801 -1.356 -1.268 -0.1137 0.9910 -0.0705 7 H(1) Bbb -0.0023 -1.212 -0.433 -0.404 0.9334 0.0822 -0.3494 Bcc 0.0094 5.013 1.789 1.672 0.3405 0.1055 0.9343 Baa -0.0079 -4.206 -1.501 -1.403 0.2052 0.7393 0.6414 8 H(1) Bbb -0.0022 -1.180 -0.421 -0.394 0.9005 0.1142 -0.4197 Bcc 0.0101 5.386 1.922 1.797 -0.3835 0.6637 -0.6423 Baa -0.2592 -34.785 -12.412 -11.603 -0.0275 0.9641 0.2642 9 C(13) Bbb -0.2451 -32.887 -11.735 -10.970 0.9420 -0.0635 0.3297 Bcc 0.5043 67.672 24.147 22.573 -0.3346 -0.2580 0.9064 Baa -0.1060 -56.582 -20.190 -18.874 -0.0877 0.9867 0.1370 10 H(1) Bbb -0.0685 -36.565 -13.047 -12.197 0.6193 -0.0537 0.7833 Bcc 0.1746 93.147 33.237 31.070 0.7802 0.1536 -0.6064 Baa -0.0224 -3.005 -1.072 -1.002 -0.5181 0.6142 0.5953 11 C(13) Bbb -0.0215 -2.880 -1.028 -0.961 0.6230 -0.2059 0.7547 Bcc 0.0439 5.885 2.100 1.963 0.5861 0.7618 -0.2759 Baa -0.0077 -4.117 -1.469 -1.373 0.6784 -0.2443 0.6928 12 H(1) Bbb -0.0040 -2.131 -0.761 -0.711 -0.6931 0.1000 0.7139 Bcc 0.0117 6.248 2.230 2.084 0.2437 0.9645 0.1015 Baa -0.0065 -3.452 -1.232 -1.151 0.7955 -0.5826 0.1667 13 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 0.2503 0.5664 0.7852 Bcc 0.0076 4.058 1.448 1.354 -0.5519 -0.5829 0.5964 Baa -0.0069 -3.688 -1.316 -1.230 -0.4193 0.9067 0.0448 14 H(1) Bbb -0.0055 -2.949 -1.052 -0.984 -0.1880 -0.1350 0.9728 Bcc 0.0124 6.637 2.368 2.214 0.8882 0.3995 0.2271 Baa -0.0072 -0.970 -0.346 -0.324 -0.4086 0.7409 -0.5330 15 C(13) Bbb -0.0033 -0.441 -0.157 -0.147 0.8336 0.0652 -0.5485 Bcc 0.0105 1.412 0.504 0.471 0.3716 0.6684 0.6443 Baa -0.0063 -3.367 -1.201 -1.123 0.4786 -0.4951 0.7252 16 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.8646 0.1217 -0.4875 Bcc 0.0091 4.835 1.725 1.613 0.1531 0.8603 0.4863 Baa -0.0031 -1.671 -0.596 -0.557 -0.2419 0.8308 -0.5012 17 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 0.8451 -0.0734 -0.5296 Bcc 0.0052 2.781 0.992 0.928 0.4768 0.5517 0.6843 Baa -0.0053 -2.801 -1.000 -0.934 0.4460 -0.5739 0.6868 18 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 0.7243 -0.2193 -0.6536 Bcc 0.0096 5.125 1.829 1.709 0.5257 0.7890 0.3178 Baa -1.2559 90.874 32.426 30.312 0.3067 -0.5149 0.8006 19 O(17) Bbb -1.2529 90.660 32.350 30.241 0.1224 0.8554 0.5033 Bcc 2.5088 -181.533 -64.776 -60.553 0.9439 0.0563 -0.3253 Baa -0.2243 16.230 5.791 5.414 -0.1043 0.9840 0.1441 20 O(17) Bbb -0.2014 14.576 5.201 4.862 0.7151 -0.0265 0.6985 Bcc 0.4257 -30.806 -10.992 -10.276 -0.6912 -0.1759 0.7009 Baa -0.0214 1.552 0.554 0.518 0.9848 0.1274 -0.1182 21 O(17) Bbb -0.0047 0.343 0.123 0.115 -0.0589 0.8847 0.4624 Bcc 0.0262 -1.895 -0.676 -0.632 0.1635 -0.4484 0.8788 Baa -0.0047 -2.498 -0.892 -0.833 0.6471 0.7167 0.2600 22 H(1) Bbb -0.0034 -1.837 -0.655 -0.613 -0.3820 0.0096 0.9241 Bcc 0.0081 4.335 1.547 1.446 -0.6598 0.6973 -0.2800 --------------------------------------------------------------------------------- 1\1\GINC-NODE367\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M018\\0,2\C,-2.7624261256,0.6810496273,-0.0012326072\H,-3.1846776541, 0.6390331255,-1.006612972\H,-2.6223435738,1.7244397644,0.2792294311\H, -3.4761157265,0.2299721839,0.6879773387\C,-1.4334996399,-0.0633615079, 0.0444065082\C,-0.373273191,0.5841983276,-0.8700114527\H,-0.3211084202 ,0.1306010531,-1.8600745261\H,-0.5786995275,1.6471542089,-0.9947811769 \C,0.93299741,0.4312063951,-0.0970046616\H,0.3980222294,0.2289705156,0 .9955746098\C,1.8412265934,1.6273275614,0.0017954869\H,1.2971180474,2. 4587714623,0.4460782579\H,2.1713277639,1.9191957113,-0.9985912611\H,2. 7157496481,1.4114052478,0.6095600404\C,-1.6310016051,-1.5432799738,-0. 2768518963\H,-0.6789042569,-2.0716508626,-0.2543969096\H,-2.0710362734 ,-1.6720625098,-1.2673662279\H,-2.2956539968,-1.9947679583,0.459689970 5\O,-0.8966793682,0.0869407253,1.3513409062\O,1.5402304959,-0.74399272 5,-0.5315897551\O,2.6569094997,-1.0492718916,0.2951517726\H,2.27886567 1,-1.7145574806,0.8812791244\\Version=EM64L-G09RevD.01\State=2-A\HF=-4 61.9900119\S2=0.758779\S2-1=0.\S2A=0.750036\RMSD=7.809e-09\RMSF=1.053e -05\Dipole=-0.0760283,0.1689962,-0.3465644\Quadrupole=-1.0486247,2.706 9515,-1.6583268,0.4840615,3.6985462,-2.3988696\PG=C01 [X(C6H13O3)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 12 days 14 hours 14 minutes 13.9 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 02:00:22 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "42-mha-14-ts18-avtz.chk" ---- M018 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.7624261256,0.6810496273,-0.0012326072 H,0,-3.1846776541,0.6390331255,-1.006612972 H,0,-2.6223435738,1.7244397644,0.2792294311 H,0,-3.4761157265,0.2299721839,0.6879773387 C,0,-1.4334996399,-0.0633615079,0.0444065082 C,0,-0.373273191,0.5841983276,-0.8700114527 H,0,-0.3211084202,0.1306010531,-1.8600745261 H,0,-0.5786995275,1.6471542089,-0.9947811769 C,0,0.93299741,0.4312063951,-0.0970046616 H,0,0.3980222294,0.2289705156,0.9955746098 C,0,1.8412265934,1.6273275614,0.0017954869 H,0,1.2971180474,2.4587714623,0.4460782579 H,0,2.1713277639,1.9191957113,-0.9985912611 H,0,2.7157496481,1.4114052478,0.6095600404 C,0,-1.6310016051,-1.5432799738,-0.2768518963 H,0,-0.6789042569,-2.0716508626,-0.2543969096 H,0,-2.0710362734,-1.6720625098,-1.2673662279 H,0,-2.2956539968,-1.9947679583,0.4596899705 O,0,-0.8966793682,0.0869407253,1.3513409062 O,0,1.5402304959,-0.743992725,-0.5315897551 O,0,2.6569094997,-1.0492718916,0.2951517726 H,0,2.278865671,-1.7145574806,0.8812791244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5239 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5426 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5272 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4209 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5255 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2332 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5051 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.3924 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0931 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4226 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8927 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2576 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.256 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5287 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3645 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4835 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.1202 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.7498 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 107.7791 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7759 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.9558 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.173 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.3616 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 110.3505 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.2437 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.1103 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 112.1754 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4959 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 95.389 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.0512 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 107.4529 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.508 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 109.105 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 115.3458 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.4025 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.5323 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.3731 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.696 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.014 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7766 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6541 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9387 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.7609 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2947 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5529 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5731 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 110.0034 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 101.1655 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 63.0128 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -62.5943 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.8245 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.3276 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 177.0652 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 56.484 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.361 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 57.0318 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -63.5494 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -94.6161 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 26.8075 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 143.1186 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 30.4276 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 151.8513 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -91.8377 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 149.2388 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -89.3375 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 26.9736 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 179.3872 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 59.1606 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -60.8287 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 53.587 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -66.6396 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 173.3711 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -61.4653 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 178.3081 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 58.3188 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -18.4668 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -133.9556 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 93.5128 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -141.509 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 103.0022 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -29.5293 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 99.1303 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) -16.3585 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -148.8901 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 56.9444 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -62.1037 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 177.5258 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -50.614 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -169.6621 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 69.9674 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -174.1203 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 66.8316 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -53.5389 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -171.0741 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) -68.7707 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 54.948 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 99.7093 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762426 0.681050 -0.001233 2 1 0 -3.184678 0.639033 -1.006613 3 1 0 -2.622344 1.724440 0.279229 4 1 0 -3.476116 0.229972 0.687977 5 6 0 -1.433500 -0.063362 0.044407 6 6 0 -0.373273 0.584198 -0.870011 7 1 0 -0.321108 0.130601 -1.860075 8 1 0 -0.578700 1.647154 -0.994781 9 6 0 0.932997 0.431206 -0.097005 10 1 0 0.398022 0.228971 0.995575 11 6 0 1.841227 1.627328 0.001795 12 1 0 1.297118 2.458771 0.446078 13 1 0 2.171328 1.919196 -0.998591 14 1 0 2.715750 1.411405 0.609560 15 6 0 -1.631002 -1.543280 -0.276852 16 1 0 -0.678904 -2.071651 -0.254397 17 1 0 -2.071036 -1.672063 -1.267366 18 1 0 -2.295654 -1.994768 0.459690 19 8 0 -0.896679 0.086941 1.351341 20 8 0 1.540230 -0.743993 -0.531590 21 8 0 2.656909 -1.049272 0.295152 22 1 0 2.278866 -1.714557 0.881279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091261 0.000000 3 H 1.089470 1.774181 0.000000 4 H 1.089878 1.767457 1.769021 0.000000 5 C 1.523902 2.159774 2.159797 2.161599 0.000000 6 C 2.544054 2.815255 2.771141 3.490048 1.542587 7 H 3.117422 3.030995 3.523156 4.056663 2.214065 8 H 2.586341 2.794203 2.409472 3.638008 2.176341 9 C 3.705098 4.222064 3.801901 4.482964 2.421756 10 H 3.344613 4.124639 3.445604 3.886330 2.084383 11 C 4.699901 5.220472 4.473238 5.540539 3.685658 12 H 4.454243 5.050569 3.991148 5.273502 3.738819 13 H 5.183595 5.506875 4.964881 6.131200 4.244191 14 H 5.560296 6.166329 5.357457 6.304057 4.439663 15 C 2.510723 2.776500 3.459766 2.734916 1.527211 16 H 3.461577 3.767298 4.297909 3.742984 2.166085 17 H 2.760118 2.578634 3.772549 3.068445 2.171433 18 H 2.755055 3.142820 3.737887 2.528848 2.155482 19 O 2.379797 3.331620 2.609357 2.667208 1.420860 20 O 4.563428 4.946025 4.906894 5.253540 3.104529 21 O 5.696583 6.218449 5.963576 6.277322 4.215014 22 H 5.650875 6.241300 6.017559 6.077695 4.148308 6 7 8 9 10 6 C 0.000000 7 H 1.090274 0.000000 8 H 1.089790 1.764942 0.000000 9 C 1.525545 2.184390 2.137700 0.000000 10 H 2.049755 2.946448 2.631871 1.233218 0.000000 11 C 2.598495 3.222180 2.617174 1.505107 2.241838 12 H 2.834841 3.654774 2.500698 2.130386 2.466238 13 H 2.876412 3.186450 2.763453 2.135517 3.158824 14 H 3.523559 4.118502 3.671905 2.153655 2.630403 15 C 2.541630 2.650338 3.435350 3.241147 2.979409 16 H 2.743342 2.748842 3.793115 2.981156 2.831088 17 H 2.851491 2.581307 3.649462 3.849377 3.851114 18 H 3.480621 3.714476 4.281006 4.076696 3.533847 19 O 2.335728 3.262879 2.835431 2.358801 1.350183 20 O 2.353745 2.448340 3.228311 1.392368 2.140918 21 O 3.634259 3.860789 4.404975 2.305965 2.688321 22 H 3.922389 4.204699 4.794412 2.715272 2.707016 11 12 13 14 15 11 C 0.000000 12 H 1.088458 0.000000 13 H 1.093127 1.772697 0.000000 14 H 1.086642 1.770937 1.772117 0.000000 15 C 4.710283 5.011280 5.193010 5.330116 0.000000 16 H 4.483206 4.991999 4.960293 4.939815 1.089114 17 H 5.272812 5.598584 5.564803 5.995327 1.091483 18 H 5.517520 5.722081 6.115523 6.061241 1.089999 19 O 3.419092 3.355269 4.276916 3.918429 2.418235 20 O 2.449134 3.357475 2.776499 2.707362 3.280315 21 O 2.813464 3.765392 3.274349 2.481380 4.354011 22 H 3.483276 4.309281 4.092632 3.168019 4.081380 16 17 18 19 20 16 H 0.000000 17 H 1.767430 0.000000 18 H 1.769099 1.771247 0.000000 19 O 2.699136 3.366130 2.661895 0.000000 20 O 2.600783 3.800517 4.154646 3.189735 0.000000 21 O 3.531985 5.018247 5.044692 3.877436 1.422557 22 H 3.188366 4.851817 4.602443 3.681092 1.866488 21 22 21 O 0.000000 22 H 0.963881 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 6 0 -2.756081 0.683580 0.000519 2 1 0 -3.174733 0.652011 -1.006747 3 1 0 -2.618177 1.724019 0.292777 4 1 0 -3.471685 0.224266 0.682263 5 6 0 -1.426477 -0.059820 0.042788 6 6 0 -0.363767 0.598790 -0.860791 7 1 0 -0.307591 0.156021 -1.855525 8 1 0 -0.569962 1.662811 -0.974750 9 6 0 0.939940 0.438857 -0.084867 10 1 0 0.401342 0.224189 1.003552 11 6 0 1.846452 1.634834 0.030118 12 1 0 1.299833 2.460809 0.481464 13 1 0 2.179750 1.937903 -0.965868 14 1 0 2.719070 1.413291 0.638599 15 6 0 -1.621159 -1.536381 -0.295202 16 1 0 -0.668546 -2.063917 -0.275108 17 1 0 -2.057547 -1.654892 -1.288608 18 1 0 -2.287893 -1.996566 0.434040 19 8 0 -0.894445 0.076882 1.353169 20 8 0 1.550041 -0.730889 -0.530021 21 8 0 2.664141 -1.043892 0.297311 22 1 0 2.284788 -1.715915 0.874845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7002902 1.0519476 0.9110684 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 509.3701594862 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 = 509.3560845405 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.96D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts18-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 = 0.7588 S= 0.5044 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) = -461.990011903 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 0.12056885D+03 **** Warning!!: The largest beta MO coefficient is 0.12436812D+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= 9.15D+01 4.19D+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= 1.19D+01 5.11D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.35D-01 1.55D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-02 1.02D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.72D-04 1.26D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.06D-06 1.17D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.52D-08 1.45D-05. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.72D-10 1.06D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.88D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.58D-14 1.24D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.87D-15 3.63D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.41D-15 5.45D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.53D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 69 vectors. Isotropic polarizability for W= 0.000000 97.90 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 -- -19.34073 -19.32532 -19.26135 -10.36743 -10.34250 Alpha occ. eigenvalues -- -10.29601 -10.28818 -10.27482 -10.26798 -1.26155 Alpha occ. eigenvalues -- -1.11366 -1.04371 -0.89213 -0.86887 -0.80621 Alpha occ. eigenvalues -- -0.78912 -0.70902 -0.64481 -0.63779 -0.61691 Alpha occ. eigenvalues -- -0.57815 -0.55868 -0.53974 -0.53076 -0.51111 Alpha occ. eigenvalues -- -0.49862 -0.48774 -0.48628 -0.46119 -0.45493 Alpha occ. eigenvalues -- -0.44713 -0.43397 -0.42410 -0.40348 -0.39065 Alpha occ. eigenvalues -- -0.35448 -0.32655 Alpha virt. eigenvalues -- 0.03033 0.03461 0.03602 0.04164 0.04977 Alpha virt. eigenvalues -- 0.05423 0.05610 0.06151 0.06498 0.07547 Alpha virt. eigenvalues -- 0.07696 0.08027 0.08512 0.09550 0.10114 Alpha virt. eigenvalues -- 0.10917 0.11348 0.11651 0.11942 0.12066 Alpha virt. eigenvalues -- 0.13233 0.13546 0.14036 0.14185 0.14377 Alpha virt. eigenvalues -- 0.14617 0.15137 0.15351 0.15998 0.16344 Alpha virt. eigenvalues -- 0.16575 0.17434 0.17848 0.18002 0.18665 Alpha virt. eigenvalues -- 0.19139 0.20060 0.20836 0.20973 0.21281 Alpha virt. eigenvalues -- 0.21960 0.22726 0.22991 0.24007 0.24206 Alpha virt. eigenvalues -- 0.24539 0.24777 0.25335 0.25609 0.25925 Alpha virt. eigenvalues -- 0.26344 0.27291 0.27961 0.28585 0.28866 Alpha virt. eigenvalues -- 0.29476 0.30159 0.30274 0.30547 0.31286 Alpha virt. eigenvalues -- 0.31608 0.32805 0.33063 0.33488 0.33883 Alpha virt. eigenvalues -- 0.34319 0.35096 0.35284 0.35974 0.36333 Alpha virt. eigenvalues -- 0.36378 0.36946 0.37262 0.38024 0.38350 Alpha virt. eigenvalues -- 0.38819 0.39277 0.39391 0.39949 0.40367 Alpha virt. eigenvalues -- 0.40815 0.41145 0.41530 0.41778 0.42020 Alpha virt. eigenvalues -- 0.42409 0.42881 0.43266 0.43752 0.44112 Alpha virt. eigenvalues -- 0.44197 0.44400 0.44823 0.45773 0.45814 Alpha virt. eigenvalues -- 0.46632 0.47230 0.47922 0.48274 0.48524 Alpha virt. eigenvalues -- 0.48609 0.49575 0.49924 0.50848 0.51193 Alpha virt. eigenvalues -- 0.51988 0.52266 0.52684 0.52758 0.52845 Alpha virt. eigenvalues -- 0.53926 0.54559 0.55134 0.55265 0.56339 Alpha virt. eigenvalues -- 0.56875 0.57229 0.57599 0.58273 0.58705 Alpha virt. eigenvalues -- 0.59646 0.59913 0.60559 0.60766 0.61180 Alpha virt. eigenvalues -- 0.61525 0.62369 0.62819 0.63866 0.64387 Alpha virt. eigenvalues -- 0.65576 0.66199 0.66919 0.67476 0.67821 Alpha virt. eigenvalues -- 0.68479 0.69296 0.69738 0.71192 0.71361 Alpha virt. eigenvalues -- 0.72138 0.72754 0.73619 0.74026 0.74595 Alpha virt. eigenvalues -- 0.75553 0.76164 0.77046 0.77258 0.77934 Alpha virt. eigenvalues -- 0.78887 0.79114 0.79507 0.80095 0.80956 Alpha virt. eigenvalues -- 0.82187 0.82639 0.83088 0.83977 0.84548 Alpha virt. eigenvalues -- 0.84878 0.85690 0.85737 0.86445 0.86919 Alpha virt. eigenvalues -- 0.87665 0.88463 0.88689 0.89163 0.89423 Alpha virt. eigenvalues -- 0.90373 0.90809 0.90924 0.91123 0.92786 Alpha virt. eigenvalues -- 0.93040 0.93098 0.93756 0.94223 0.95400 Alpha virt. eigenvalues -- 0.96010 0.96296 0.96867 0.97670 0.98505 Alpha virt. eigenvalues -- 0.98833 0.99119 0.99671 1.00155 1.00512 Alpha virt. eigenvalues -- 1.01338 1.01472 1.02285 1.03131 1.03615 Alpha virt. eigenvalues -- 1.04935 1.05426 1.06340 1.06553 1.07169 Alpha virt. eigenvalues -- 1.07394 1.08300 1.08802 1.09489 1.10386 Alpha virt. eigenvalues -- 1.11444 1.11686 1.11986 1.13529 1.13980 Alpha virt. eigenvalues -- 1.14738 1.15277 1.15912 1.16453 1.16922 Alpha virt. eigenvalues -- 1.18299 1.18750 1.19184 1.19501 1.19668 Alpha virt. eigenvalues -- 1.21621 1.21964 1.22392 1.22556 1.24210 Alpha virt. eigenvalues -- 1.24733 1.25374 1.25888 1.27060 1.27910 Alpha virt. eigenvalues -- 1.29004 1.29196 1.29380 1.30420 1.31109 Alpha virt. eigenvalues -- 1.32105 1.32807 1.33203 1.34357 1.35068 Alpha virt. eigenvalues -- 1.36054 1.37137 1.38398 1.38831 1.39175 Alpha virt. eigenvalues -- 1.39577 1.41326 1.41574 1.42040 1.42823 Alpha virt. eigenvalues -- 1.43285 1.43593 1.45006 1.45534 1.45965 Alpha virt. eigenvalues -- 1.47039 1.47481 1.48367 1.48856 1.50070 Alpha virt. eigenvalues -- 1.50203 1.51061 1.51578 1.52571 1.53017 Alpha virt. eigenvalues -- 1.54386 1.54437 1.55153 1.55608 1.56028 Alpha virt. eigenvalues -- 1.57282 1.57667 1.57939 1.58680 1.59735 Alpha virt. eigenvalues -- 1.60121 1.60312 1.61891 1.62815 1.63144 Alpha virt. eigenvalues -- 1.63507 1.63888 1.64724 1.65244 1.65708 Alpha virt. eigenvalues -- 1.66600 1.67261 1.67739 1.68017 1.68948 Alpha virt. eigenvalues -- 1.69168 1.70201 1.70532 1.71278 1.72285 Alpha virt. eigenvalues -- 1.73638 1.73796 1.75585 1.75753 1.76849 Alpha virt. eigenvalues -- 1.76919 1.77978 1.78029 1.78879 1.79295 Alpha virt. eigenvalues -- 1.80436 1.81279 1.81996 1.83077 1.84282 Alpha virt. eigenvalues -- 1.85177 1.85536 1.86102 1.87662 1.88260 Alpha virt. eigenvalues -- 1.89532 1.90339 1.90882 1.91916 1.93254 Alpha virt. eigenvalues -- 1.93745 1.95289 1.95885 1.96976 1.98051 Alpha virt. eigenvalues -- 1.98728 1.99189 2.00205 2.01156 2.02255 Alpha virt. eigenvalues -- 2.03236 2.03735 2.04848 2.05595 2.05873 Alpha virt. eigenvalues -- 2.06942 2.07970 2.09318 2.10033 2.10822 Alpha virt. eigenvalues -- 2.11830 2.13006 2.13798 2.14310 2.15516 Alpha virt. eigenvalues -- 2.16023 2.17280 2.17405 2.18103 2.19239 Alpha virt. eigenvalues -- 2.20467 2.21780 2.23440 2.23922 2.24954 Alpha virt. eigenvalues -- 2.25252 2.26691 2.27332 2.29320 2.31062 Alpha virt. eigenvalues -- 2.32129 2.33250 2.33799 2.34319 2.34546 Alpha virt. eigenvalues -- 2.37353 2.39079 2.41181 2.41451 2.42198 Alpha virt. eigenvalues -- 2.44683 2.45344 2.47026 2.50339 2.51682 Alpha virt. eigenvalues -- 2.53439 2.54218 2.56612 2.57618 2.57966 Alpha virt. eigenvalues -- 2.59678 2.60994 2.62597 2.63365 2.65684 Alpha virt. eigenvalues -- 2.68249 2.69712 2.71426 2.72550 2.74997 Alpha virt. eigenvalues -- 2.76295 2.78030 2.80313 2.81563 2.85633 Alpha virt. eigenvalues -- 2.86523 2.87503 2.88823 2.93352 2.93708 Alpha virt. eigenvalues -- 2.95486 2.97855 2.98229 3.00777 3.02761 Alpha virt. eigenvalues -- 3.03326 3.06271 3.07900 3.10871 3.12219 Alpha virt. eigenvalues -- 3.13194 3.15148 3.16968 3.17341 3.20641 Alpha virt. eigenvalues -- 3.23601 3.23980 3.24360 3.28675 3.29076 Alpha virt. eigenvalues -- 3.30657 3.32707 3.35363 3.35719 3.36191 Alpha virt. eigenvalues -- 3.37130 3.37490 3.41256 3.41524 3.42986 Alpha virt. eigenvalues -- 3.43449 3.44537 3.46329 3.48198 3.49826 Alpha virt. eigenvalues -- 3.50452 3.50766 3.51654 3.52874 3.53534 Alpha virt. eigenvalues -- 3.54999 3.55567 3.56973 3.57686 3.58076 Alpha virt. eigenvalues -- 3.58607 3.60497 3.61102 3.62676 3.65476 Alpha virt. eigenvalues -- 3.65905 3.67541 3.68587 3.69599 3.70287 Alpha virt. eigenvalues -- 3.71012 3.71519 3.72890 3.74235 3.75373 Alpha virt. eigenvalues -- 3.76524 3.77040 3.78188 3.79737 3.80166 Alpha virt. eigenvalues -- 3.81332 3.82681 3.84264 3.84675 3.85261 Alpha virt. eigenvalues -- 3.86829 3.88417 3.90382 3.90607 3.91753 Alpha virt. eigenvalues -- 3.92908 3.94488 3.95566 3.96008 3.97246 Alpha virt. eigenvalues -- 3.98532 3.99259 4.01047 4.01482 4.02364 Alpha virt. eigenvalues -- 4.04028 4.05159 4.06211 4.07206 4.08313 Alpha virt. eigenvalues -- 4.09093 4.10309 4.11025 4.11305 4.15194 Alpha virt. eigenvalues -- 4.16240 4.16391 4.16852 4.18742 4.19086 Alpha virt. eigenvalues -- 4.21544 4.23170 4.24851 4.25460 4.26134 Alpha virt. eigenvalues -- 4.27579 4.28376 4.30046 4.32524 4.33499 Alpha virt. eigenvalues -- 4.33720 4.34353 4.36584 4.37559 4.40283 Alpha virt. eigenvalues -- 4.41877 4.42431 4.43688 4.45011 4.46624 Alpha virt. eigenvalues -- 4.48619 4.49212 4.51486 4.53176 4.54425 Alpha virt. eigenvalues -- 4.54937 4.55664 4.57735 4.58323 4.60126 Alpha virt. eigenvalues -- 4.61275 4.62615 4.63483 4.64186 4.64803 Alpha virt. eigenvalues -- 4.66545 4.67173 4.68042 4.69134 4.70870 Alpha virt. eigenvalues -- 4.71412 4.74713 4.75304 4.76601 4.79175 Alpha virt. eigenvalues -- 4.79476 4.79861 4.83752 4.85097 4.87282 Alpha virt. eigenvalues -- 4.88119 4.91753 4.92645 4.94684 4.95111 Alpha virt. eigenvalues -- 4.96635 4.97671 5.00544 5.00969 5.03108 Alpha virt. eigenvalues -- 5.04297 5.05458 5.05658 5.06262 5.08166 Alpha virt. eigenvalues -- 5.09188 5.11166 5.11894 5.13396 5.14236 Alpha virt. eigenvalues -- 5.15682 5.17366 5.17979 5.19854 5.21550 Alpha virt. eigenvalues -- 5.23041 5.24023 5.25152 5.25796 5.28004 Alpha virt. eigenvalues -- 5.29601 5.30494 5.32517 5.34563 5.36919 Alpha virt. eigenvalues -- 5.38946 5.41015 5.43455 5.44073 5.46998 Alpha virt. eigenvalues -- 5.47759 5.50522 5.51295 5.51821 5.55948 Alpha virt. eigenvalues -- 5.56778 5.58316 5.58830 5.60490 5.63276 Alpha virt. eigenvalues -- 5.64969 5.67283 5.72627 5.78103 5.82649 Alpha virt. eigenvalues -- 5.83025 5.85583 5.85817 5.90370 5.92352 Alpha virt. eigenvalues -- 5.94882 5.97136 5.97837 5.98306 5.99993 Alpha virt. eigenvalues -- 6.05251 6.08345 6.09614 6.12862 6.14416 Alpha virt. eigenvalues -- 6.16673 6.21372 6.31191 6.32114 6.40421 Alpha virt. eigenvalues -- 6.43120 6.47992 6.48999 6.56067 6.56976 Alpha virt. eigenvalues -- 6.57219 6.60544 6.62403 6.65227 6.68797 Alpha virt. eigenvalues -- 6.70244 6.71680 6.74799 6.77430 6.78424 Alpha virt. eigenvalues -- 6.81720 6.84722 6.85584 6.90697 6.92024 Alpha virt. eigenvalues -- 6.93095 6.96460 7.02144 7.03352 7.10128 Alpha virt. eigenvalues -- 7.11821 7.14453 7.18125 7.19322 7.26220 Alpha virt. eigenvalues -- 7.28798 7.37260 7.49536 7.52219 7.55111 Alpha virt. eigenvalues -- 7.65378 7.70994 7.73644 7.81211 8.00421 Alpha virt. eigenvalues -- 8.26294 8.38554 15.20052 15.73068 15.94727 Alpha virt. eigenvalues -- 17.21581 17.82171 17.91588 18.96435 19.25423 Alpha virt. eigenvalues -- 19.69002 Beta occ. eigenvalues -- -19.33861 -19.32524 -19.24678 -10.36190 -10.34283 Beta occ. eigenvalues -- -10.29596 -10.28795 -10.27447 -10.26800 -1.25812 Beta occ. eigenvalues -- -1.08095 -1.03780 -0.88238 -0.86243 -0.80364 Beta occ. eigenvalues -- -0.78865 -0.69987 -0.63550 -0.62538 -0.60569 Beta occ. eigenvalues -- -0.56982 -0.55223 -0.53741 -0.52574 -0.50704 Beta occ. eigenvalues -- -0.49226 -0.48439 -0.48263 -0.45559 -0.45113 Beta occ. eigenvalues -- -0.43275 -0.42399 -0.41105 -0.40119 -0.36661 Beta occ. eigenvalues -- -0.34023 Beta virt. eigenvalues -- -0.05352 0.03136 0.03505 0.03673 0.04219 Beta virt. eigenvalues -- 0.05022 0.05451 0.05700 0.06212 0.06526 Beta virt. eigenvalues -- 0.07581 0.07718 0.08111 0.08547 0.09693 Beta virt. eigenvalues -- 0.10284 0.10988 0.11416 0.11789 0.11991 Beta virt. eigenvalues -- 0.12131 0.13289 0.13581 0.14083 0.14235 Beta virt. eigenvalues -- 0.14455 0.14710 0.15214 0.15396 0.16088 Beta virt. eigenvalues -- 0.16443 0.16645 0.17468 0.17907 0.18079 Beta virt. eigenvalues -- 0.18747 0.19177 0.20170 0.20982 0.21152 Beta virt. eigenvalues -- 0.21311 0.22077 0.22829 0.23236 0.24176 Beta virt. eigenvalues -- 0.24387 0.24679 0.24937 0.25488 0.25716 Beta virt. eigenvalues -- 0.26038 0.26429 0.27345 0.28122 0.28665 Beta virt. eigenvalues -- 0.29058 0.29759 0.30276 0.30567 0.30701 Beta virt. eigenvalues -- 0.31464 0.31680 0.32903 0.33195 0.33553 Beta virt. eigenvalues -- 0.34055 0.34491 0.35251 0.35332 0.36087 Beta virt. eigenvalues -- 0.36401 0.36465 0.37030 0.37413 0.38196 Beta virt. eigenvalues -- 0.38526 0.39035 0.39402 0.39481 0.40050 Beta virt. eigenvalues -- 0.40502 0.40901 0.41231 0.41614 0.41931 Beta virt. eigenvalues -- 0.42148 0.42509 0.43000 0.43324 0.43904 Beta virt. eigenvalues -- 0.44188 0.44390 0.44506 0.45007 0.45859 Beta virt. eigenvalues -- 0.45912 0.46757 0.47340 0.48153 0.48332 Beta virt. eigenvalues -- 0.48620 0.48805 0.49695 0.49988 0.50913 Beta virt. eigenvalues -- 0.51245 0.52028 0.52350 0.52757 0.52880 Beta virt. eigenvalues -- 0.52951 0.54065 0.54627 0.55213 0.55349 Beta virt. eigenvalues -- 0.56499 0.56989 0.57324 0.57791 0.58337 Beta virt. eigenvalues -- 0.58938 0.59716 0.60031 0.60691 0.60886 Beta virt. eigenvalues -- 0.61373 0.61572 0.62498 0.62932 0.63933 Beta virt. eigenvalues -- 0.64474 0.65678 0.66416 0.66991 0.67630 Beta virt. eigenvalues -- 0.67926 0.68571 0.69424 0.69875 0.71296 Beta virt. eigenvalues -- 0.71443 0.72255 0.72983 0.73713 0.74093 Beta virt. eigenvalues -- 0.74636 0.75581 0.76217 0.77116 0.77332 Beta virt. eigenvalues -- 0.78072 0.78939 0.79243 0.79595 0.80137 Beta virt. eigenvalues -- 0.81035 0.82243 0.82703 0.83155 0.84058 Beta virt. eigenvalues -- 0.84618 0.84998 0.85769 0.85848 0.86518 Beta virt. eigenvalues -- 0.86969 0.87729 0.88535 0.88740 0.89204 Beta virt. eigenvalues -- 0.89452 0.90523 0.90878 0.91001 0.91172 Beta virt. eigenvalues -- 0.92900 0.93086 0.93170 0.93913 0.94249 Beta virt. eigenvalues -- 0.95432 0.96076 0.96369 0.97037 0.97830 Beta virt. eigenvalues -- 0.98639 0.98914 0.99193 0.99771 1.00210 Beta virt. eigenvalues -- 1.00634 1.01371 1.01511 1.02354 1.03222 Beta virt. eigenvalues -- 1.03734 1.04977 1.05492 1.06404 1.06673 Beta virt. eigenvalues -- 1.07214 1.07468 1.08346 1.08885 1.09588 Beta virt. eigenvalues -- 1.10502 1.11524 1.11788 1.12064 1.13589 Beta virt. eigenvalues -- 1.14064 1.14903 1.15338 1.16007 1.16523 Beta virt. eigenvalues -- 1.16955 1.18362 1.18919 1.19254 1.19541 Beta virt. eigenvalues -- 1.19770 1.21712 1.22031 1.22484 1.22648 Beta virt. eigenvalues -- 1.24261 1.24915 1.25442 1.25956 1.27153 Beta virt. eigenvalues -- 1.27946 1.29069 1.29251 1.29493 1.30474 Beta virt. eigenvalues -- 1.31149 1.32192 1.32911 1.33318 1.34410 Beta virt. eigenvalues -- 1.35161 1.36114 1.37204 1.38466 1.38908 Beta virt. eigenvalues -- 1.39209 1.39662 1.41474 1.41699 1.42112 Beta virt. eigenvalues -- 1.42871 1.43336 1.43749 1.45118 1.45667 Beta virt. eigenvalues -- 1.46064 1.47135 1.47551 1.48423 1.49036 Beta virt. eigenvalues -- 1.50190 1.50333 1.51213 1.51729 1.52629 Beta virt. eigenvalues -- 1.53115 1.54488 1.54522 1.55254 1.55659 Beta virt. eigenvalues -- 1.56096 1.57347 1.57740 1.58058 1.58759 Beta virt. eigenvalues -- 1.59865 1.60182 1.60375 1.61987 1.62927 Beta virt. eigenvalues -- 1.63225 1.63647 1.64007 1.64907 1.65281 Beta virt. eigenvalues -- 1.65783 1.66757 1.67344 1.67830 1.68130 Beta virt. eigenvalues -- 1.69012 1.69231 1.70307 1.70603 1.71375 Beta virt. eigenvalues -- 1.72353 1.73807 1.73891 1.75700 1.75868 Beta virt. eigenvalues -- 1.77015 1.77178 1.78052 1.78132 1.78962 Beta virt. eigenvalues -- 1.79376 1.80656 1.81377 1.82127 1.83153 Beta virt. eigenvalues -- 1.84531 1.85274 1.85654 1.86266 1.87786 Beta virt. eigenvalues -- 1.88388 1.89686 1.90507 1.91016 1.92177 Beta virt. eigenvalues -- 1.93419 1.93941 1.95430 1.95982 1.97159 Beta virt. eigenvalues -- 1.98240 1.98848 1.99381 2.00331 2.01352 Beta virt. eigenvalues -- 2.02364 2.03363 2.03878 2.04996 2.05683 Beta virt. eigenvalues -- 2.06229 2.07069 2.08077 2.09538 2.10149 Beta virt. eigenvalues -- 2.11013 2.12185 2.13032 2.13902 2.14668 Beta virt. eigenvalues -- 2.15698 2.16148 2.17496 2.17530 2.18255 Beta virt. eigenvalues -- 2.19482 2.20554 2.21881 2.23562 2.24046 Beta virt. eigenvalues -- 2.25352 2.25406 2.26773 2.27492 2.29499 Beta virt. eigenvalues -- 2.31189 2.32304 2.33402 2.33895 2.34440 Beta virt. eigenvalues -- 2.34726 2.37526 2.39478 2.41359 2.41659 Beta virt. eigenvalues -- 2.42429 2.44873 2.45552 2.47230 2.50466 Beta virt. eigenvalues -- 2.51902 2.53748 2.54554 2.57006 2.57869 Beta virt. eigenvalues -- 2.58218 2.59922 2.61208 2.62824 2.63643 Beta virt. eigenvalues -- 2.66093 2.68672 2.69956 2.71782 2.73122 Beta virt. eigenvalues -- 2.75263 2.76624 2.78386 2.80694 2.82157 Beta virt. eigenvalues -- 2.86043 2.87172 2.87977 2.89453 2.93708 Beta virt. eigenvalues -- 2.94076 2.95842 2.98365 2.98695 3.01022 Beta virt. eigenvalues -- 3.03092 3.03621 3.06671 3.08118 3.11291 Beta virt. eigenvalues -- 3.12627 3.13530 3.15391 3.17186 3.17693 Beta virt. eigenvalues -- 3.20982 3.23798 3.24222 3.24562 3.28895 Beta virt. eigenvalues -- 3.29309 3.30870 3.32970 3.35526 3.35887 Beta virt. eigenvalues -- 3.36419 3.37373 3.37786 3.41406 3.41654 Beta virt. eigenvalues -- 3.43146 3.43780 3.44751 3.46550 3.48302 Beta virt. eigenvalues -- 3.50287 3.50597 3.50992 3.51788 3.52979 Beta virt. eigenvalues -- 3.53746 3.55238 3.55772 3.57084 3.57885 Beta virt. eigenvalues -- 3.58205 3.58737 3.60660 3.61378 3.62807 Beta virt. eigenvalues -- 3.65646 3.66211 3.67917 3.68770 3.69708 Beta virt. eigenvalues -- 3.70421 3.71177 3.71599 3.73023 3.74528 Beta virt. eigenvalues -- 3.75562 3.76650 3.77217 3.78389 3.79931 Beta virt. eigenvalues -- 3.80418 3.81469 3.82963 3.84474 3.84924 Beta virt. eigenvalues -- 3.85516 3.86980 3.88626 3.90534 3.90745 Beta virt. eigenvalues -- 3.91995 3.93255 3.94904 3.96027 3.96252 Beta virt. eigenvalues -- 3.97544 3.98746 3.99552 4.01242 4.01611 Beta virt. eigenvalues -- 4.02551 4.04198 4.05293 4.06427 4.07426 Beta virt. eigenvalues -- 4.08631 4.09269 4.10484 4.11290 4.11404 Beta virt. eigenvalues -- 4.15564 4.16328 4.16560 4.17246 4.19023 Beta virt. eigenvalues -- 4.19395 4.21720 4.23382 4.25078 4.25678 Beta virt. eigenvalues -- 4.26442 4.27723 4.28721 4.30283 4.32925 Beta virt. eigenvalues -- 4.33767 4.33983 4.34706 4.36744 4.37722 Beta virt. eigenvalues -- 4.40417 4.42313 4.42650 4.43899 4.45307 Beta virt. eigenvalues -- 4.46954 4.48757 4.49485 4.51622 4.53374 Beta virt. eigenvalues -- 4.54490 4.55197 4.55967 4.57836 4.58395 Beta virt. eigenvalues -- 4.60241 4.61426 4.62812 4.63762 4.64376 Beta virt. eigenvalues -- 4.64935 4.66662 4.67480 4.68256 4.69233 Beta virt. eigenvalues -- 4.71064 4.71532 4.74885 4.75584 4.76814 Beta virt. eigenvalues -- 4.79193 4.79667 4.80245 4.83890 4.85247 Beta virt. eigenvalues -- 4.87495 4.88327 4.91925 4.92809 4.94862 Beta virt. eigenvalues -- 4.95272 4.96814 4.97850 5.00820 5.01078 Beta virt. eigenvalues -- 5.03347 5.04484 5.05652 5.05969 5.06381 Beta virt. eigenvalues -- 5.08283 5.09368 5.11320 5.12063 5.13564 Beta virt. eigenvalues -- 5.14479 5.15819 5.17530 5.18117 5.20009 Beta virt. eigenvalues -- 5.21658 5.23220 5.24180 5.25293 5.25952 Beta virt. eigenvalues -- 5.28189 5.29811 5.30609 5.32657 5.34738 Beta virt. eigenvalues -- 5.37111 5.39083 5.41134 5.43529 5.44191 Beta virt. eigenvalues -- 5.47166 5.47915 5.50682 5.51451 5.51970 Beta virt. eigenvalues -- 5.55957 5.57072 5.58412 5.58917 5.60666 Beta virt. eigenvalues -- 5.63380 5.65182 5.67476 5.72986 5.78442 Beta virt. eigenvalues -- 5.82760 5.83363 5.85725 5.85953 5.90570 Beta virt. eigenvalues -- 5.92461 5.94970 5.97194 5.97995 5.98460 Beta virt. eigenvalues -- 6.00996 6.05350 6.09171 6.10016 6.13243 Beta virt. eigenvalues -- 6.14657 6.17069 6.21889 6.31400 6.32363 Beta virt. eigenvalues -- 6.41173 6.43532 6.48129 6.49304 6.56311 Beta virt. eigenvalues -- 6.57076 6.57289 6.60801 6.62601 6.65505 Beta virt. eigenvalues -- 6.69040 6.70860 6.72355 6.76282 6.78990 Beta virt. eigenvalues -- 6.80205 6.82263 6.86445 6.87642 6.90932 Beta virt. eigenvalues -- 6.93101 6.93782 6.96822 7.02307 7.03714 Beta virt. eigenvalues -- 7.11594 7.12470 7.16948 7.19861 7.21327 Beta virt. eigenvalues -- 7.28166 7.31038 7.37629 7.50064 7.54643 Beta virt. eigenvalues -- 7.57067 7.65706 7.73729 7.75225 7.81568 Beta virt. eigenvalues -- 8.05611 8.26391 8.38717 15.20220 15.74628 Beta virt. eigenvalues -- 15.95045 17.22013 17.82220 17.91655 18.96600 Beta virt. eigenvalues -- 19.25516 19.69236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.167350 0.395550 0.436713 0.487767 -0.727790 0.050630 2 H 0.395550 0.355605 -0.003395 0.002704 -0.033260 -0.006959 3 H 0.436713 -0.003395 0.348172 0.017029 -0.043317 -0.043793 4 H 0.487767 0.002704 0.017029 0.362336 -0.060666 0.001312 5 C -0.727790 -0.033260 -0.043317 -0.060666 5.874360 -0.179667 6 C 0.050630 -0.006959 -0.043793 0.001312 -0.179667 6.755525 7 H 0.017601 0.001236 0.001567 0.002669 0.050965 0.211848 8 H -0.041914 -0.000505 -0.010640 -0.003128 -0.022533 0.485891 9 C -0.060671 -0.000364 0.004138 0.001050 0.126020 -0.539014 10 H -0.039359 -0.000281 -0.005123 -0.006143 -0.047290 -0.037431 11 C -0.000253 0.000493 -0.001736 0.001456 -0.057201 -0.027397 12 H 0.005759 0.000073 0.000686 0.000410 -0.003113 -0.044529 13 H 0.002148 -0.000212 -0.000128 0.000284 -0.012188 -0.012886 14 H 0.000601 0.000155 -0.000074 -0.000082 0.002321 0.003719 15 C -0.134552 -0.005431 -0.000728 -0.052022 -0.327586 -0.017978 16 H 0.013975 -0.000832 0.001722 0.001681 -0.100531 -0.037546 17 H -0.034281 -0.003336 -0.000022 -0.008422 0.032484 -0.009449 18 H -0.039000 0.000232 -0.003694 -0.013186 -0.050021 0.011355 19 O 0.016535 0.000793 0.015271 0.004130 -0.553903 0.096844 20 O 0.005237 0.000674 0.000790 0.000024 0.059060 0.104648 21 O -0.002226 0.000085 -0.000328 -0.000112 -0.002358 0.011099 22 H -0.000742 -0.000042 0.000029 -0.000101 -0.001623 -0.003025 7 8 9 10 11 12 1 C 0.017601 -0.041914 -0.060671 -0.039359 -0.000253 0.005759 2 H 0.001236 -0.000505 -0.000364 -0.000281 0.000493 0.000073 3 H 0.001567 -0.010640 0.004138 -0.005123 -0.001736 0.000686 4 H 0.002669 -0.003128 0.001050 -0.006143 0.001456 0.000410 5 C 0.050965 -0.022533 0.126020 -0.047290 -0.057201 -0.003113 6 C 0.211848 0.485891 -0.539014 -0.037431 -0.027397 -0.044529 7 H 0.425917 -0.028334 0.054780 0.009001 -0.023681 0.002136 8 H -0.028334 0.419624 -0.068197 0.000565 -0.003570 -0.013614 9 C 0.054780 -0.068197 6.378963 0.309869 -0.508157 0.042948 10 H 0.009001 0.000565 0.309869 0.570329 -0.070811 -0.010504 11 C -0.023681 -0.003570 -0.508157 -0.070811 6.549202 0.401254 12 H 0.002136 -0.013614 0.042948 -0.010504 0.401254 0.355406 13 H 0.000759 -0.004844 -0.019793 0.006384 0.408108 0.008869 14 H -0.004757 0.005033 -0.109857 -0.019746 0.469958 0.008861 15 C -0.029833 0.035940 -0.076625 -0.035379 -0.011751 -0.002872 16 H -0.004634 0.001077 0.005020 -0.013104 -0.002491 -0.000459 17 H -0.012579 0.003507 0.003765 0.006140 0.000378 -0.000116 18 H 0.000766 0.001673 -0.001178 0.013129 -0.001205 -0.000036 19 O -0.002833 -0.005022 -0.134646 0.051167 0.002218 -0.010635 20 O -0.008279 0.001859 -0.215020 -0.072602 0.000235 -0.006223 21 O -0.004465 0.000370 -0.219605 0.036622 0.029976 -0.002064 22 H 0.000549 0.000130 0.007798 0.030588 -0.015136 -0.001091 13 14 15 16 17 18 1 C 0.002148 0.000601 -0.134552 0.013975 -0.034281 -0.039000 2 H -0.000212 0.000155 -0.005431 -0.000832 -0.003336 0.000232 3 H -0.000128 -0.000074 -0.000728 0.001722 -0.000022 -0.003694 4 H 0.000284 -0.000082 -0.052022 0.001681 -0.008422 -0.013186 5 C -0.012188 0.002321 -0.327586 -0.100531 0.032484 -0.050021 6 C -0.012886 0.003719 -0.017978 -0.037546 -0.009449 0.011355 7 H 0.000759 -0.004757 -0.029833 -0.004634 -0.012579 0.000766 8 H -0.004844 0.005033 0.035940 0.001077 0.003507 0.001673 9 C -0.019793 -0.109857 -0.076625 0.005020 0.003765 -0.001178 10 H 0.006384 -0.019746 -0.035379 -0.013104 0.006140 0.013129 11 C 0.408108 0.469958 -0.011751 -0.002491 0.000378 -0.001205 12 H 0.008869 0.008861 -0.002872 -0.000459 -0.000116 -0.000036 13 H 0.368881 -0.008501 -0.002627 0.000133 -0.000199 -0.000187 14 H -0.008501 0.378696 0.002467 0.000582 0.000129 0.000033 15 C -0.002627 0.002467 6.700023 0.430843 0.382427 0.450563 16 H 0.000133 0.000582 0.430843 0.414799 -0.029121 -0.018275 17 H -0.000199 0.000129 0.382427 -0.029121 0.393211 0.016870 18 H -0.000187 0.000033 0.450563 -0.018275 0.016870 0.359697 19 O 0.002205 -0.000555 0.141393 0.030187 -0.006189 -0.003915 20 O -0.022698 0.011965 -0.018695 -0.022847 -0.002229 0.001374 21 O -0.002698 -0.010590 0.006676 -0.000981 0.000508 0.000233 22 H 0.000761 -0.004057 0.001179 0.000031 0.000238 0.000362 19 20 21 22 1 C 0.016535 0.005237 -0.002226 -0.000742 2 H 0.000793 0.000674 0.000085 -0.000042 3 H 0.015271 0.000790 -0.000328 0.000029 4 H 0.004130 0.000024 -0.000112 -0.000101 5 C -0.553903 0.059060 -0.002358 -0.001623 6 C 0.096844 0.104648 0.011099 -0.003025 7 H -0.002833 -0.008279 -0.004465 0.000549 8 H -0.005022 0.001859 0.000370 0.000130 9 C -0.134646 -0.215020 -0.219605 0.007798 10 H 0.051167 -0.072602 0.036622 0.030588 11 C 0.002218 0.000235 0.029976 -0.015136 12 H -0.010635 -0.006223 -0.002064 -0.001091 13 H 0.002205 -0.022698 -0.002698 0.000761 14 H -0.000555 0.011965 -0.010590 -0.004057 15 C 0.141393 -0.018695 0.006676 0.001179 16 H 0.030187 -0.022847 -0.000981 0.000031 17 H -0.006189 -0.002229 0.000508 0.000238 18 H -0.003915 0.001374 0.000233 0.000362 19 O 9.341987 -0.003323 0.011316 0.000464 20 O -0.003323 8.882822 -0.179765 0.021795 21 O 0.011316 -0.179765 8.464643 0.199771 22 H 0.000464 0.021795 0.199771 0.580289 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023872 -0.002032 0.003961 0.002221 -0.002629 -0.009016 2 H -0.002032 0.004708 -0.003013 -0.001699 0.002624 0.006570 3 H 0.003961 -0.003013 0.005457 0.002067 -0.004422 -0.008453 4 H 0.002221 -0.001699 0.002067 0.001368 -0.001264 -0.003346 5 C -0.002629 0.002624 -0.004422 -0.001264 0.021248 -0.056705 6 C -0.009016 0.006570 -0.008453 -0.003346 -0.056705 0.128777 7 H 0.000264 -0.001518 0.001864 0.000635 0.021278 -0.046912 8 H 0.000589 0.000957 -0.002456 -0.000557 -0.015097 0.024855 9 C -0.000680 -0.004161 0.006054 0.002348 0.056838 -0.150037 10 H 0.000769 -0.000091 -0.000049 0.000157 -0.014914 0.006928 11 C -0.001422 0.000241 -0.000592 -0.000312 -0.003463 0.016570 12 H -0.000201 -0.000088 0.000224 0.000020 0.003321 -0.003011 13 H -0.000047 -0.000007 -0.000004 -0.000007 -0.001333 0.001391 14 H 0.000030 0.000056 -0.000119 -0.000031 -0.002704 0.003374 15 C 0.011655 0.001994 -0.001284 -0.000904 -0.001225 0.010437 16 H 0.001220 -0.000196 0.000254 0.000276 0.002710 -0.003096 17 H 0.000039 -0.000083 -0.000170 -0.000066 0.000304 0.000686 18 H -0.000601 0.000460 -0.000299 -0.000621 -0.004996 0.001349 19 O -0.005117 -0.002696 0.002485 0.002847 -0.061179 0.057052 20 O 0.000017 0.000055 -0.000070 -0.000106 0.001158 0.007277 21 O 0.000039 0.000074 -0.000103 -0.000034 -0.002429 0.005714 22 H -0.000015 -0.000008 0.000009 0.000009 0.000382 -0.000893 7 8 9 10 11 12 1 C 0.000264 0.000589 -0.000680 0.000769 -0.001422 -0.000201 2 H -0.001518 0.000957 -0.004161 -0.000091 0.000241 -0.000088 3 H 0.001864 -0.002456 0.006054 -0.000049 -0.000592 0.000224 4 H 0.000635 -0.000557 0.002348 0.000157 -0.000312 0.000020 5 C 0.021278 -0.015097 0.056838 -0.014914 -0.003463 0.003321 6 C -0.046912 0.024855 -0.150037 0.006928 0.016570 -0.003011 7 H 0.027527 -0.011844 0.028761 -0.002049 -0.001980 0.001625 8 H -0.011844 0.010033 -0.022045 0.004032 0.004377 -0.002041 9 C 0.028761 -0.022045 0.718731 -0.007025 -0.014404 0.009398 10 H -0.002049 0.004032 -0.007025 -0.077111 0.005041 0.001405 11 C -0.001980 0.004377 -0.014404 0.005041 -0.005136 -0.002356 12 H 0.001625 -0.002041 0.009398 0.001405 -0.002356 0.000259 13 H -0.000441 0.000461 -0.002111 0.000006 0.006914 0.002303 14 H -0.001138 0.001418 -0.014419 0.000071 0.001278 -0.002891 15 C -0.004537 0.001353 -0.014995 0.001399 0.002487 -0.000135 16 H 0.000787 -0.000312 0.003518 -0.000143 0.000031 0.000024 17 H -0.001065 0.000290 -0.000725 -0.000051 0.000140 -0.000014 18 H -0.000152 0.000177 -0.001348 0.000113 0.000098 0.000001 19 O -0.007359 0.006373 -0.138678 -0.026587 0.007319 -0.001969 20 O -0.000390 0.000613 -0.031972 0.005533 -0.006524 -0.000227 21 O -0.001966 0.000899 -0.024828 -0.000877 0.006831 -0.000916 22 H 0.000258 -0.000112 0.007049 0.000907 -0.001587 0.000061 13 14 15 16 17 18 1 C -0.000047 0.000030 0.011655 0.001220 0.000039 -0.000601 2 H -0.000007 0.000056 0.001994 -0.000196 -0.000083 0.000460 3 H -0.000004 -0.000119 -0.001284 0.000254 -0.000170 -0.000299 4 H -0.000007 -0.000031 -0.000904 0.000276 -0.000066 -0.000621 5 C -0.001333 -0.002704 -0.001225 0.002710 0.000304 -0.004996 6 C 0.001391 0.003374 0.010437 -0.003096 0.000686 0.001349 7 H -0.000441 -0.001138 -0.004537 0.000787 -0.001065 -0.000152 8 H 0.000461 0.001418 0.001353 -0.000312 0.000290 0.000177 9 C -0.002111 -0.014419 -0.014995 0.003518 -0.000725 -0.001348 10 H 0.000006 0.000071 0.001399 -0.000143 -0.000051 0.000113 11 C 0.006914 0.001278 0.002487 0.000031 0.000140 0.000098 12 H 0.002303 -0.002891 -0.000135 0.000024 -0.000014 0.000001 13 H 0.009137 -0.001299 0.000111 0.000010 0.000001 0.000006 14 H -0.001299 0.011802 0.000479 -0.000003 0.000048 0.000006 15 C 0.000111 0.000479 -0.002626 -0.004322 -0.001378 0.004514 16 H 0.000010 -0.000003 -0.004322 -0.000237 0.000187 0.000174 17 H 0.000001 0.000048 -0.001378 0.000187 0.002481 -0.001208 18 H 0.000006 0.000006 0.004514 0.000174 -0.001208 0.002259 19 O 0.000576 0.003376 -0.015905 -0.000711 -0.000595 0.000212 20 O 0.000394 -0.002936 0.000571 -0.000362 0.000109 0.000032 21 O 0.000264 0.003918 0.000643 -0.000191 0.000125 0.000006 22 H -0.000047 -0.000510 -0.000315 0.000023 -0.000032 -0.000003 19 20 21 22 1 C -0.005117 0.000017 0.000039 -0.000015 2 H -0.002696 0.000055 0.000074 -0.000008 3 H 0.002485 -0.000070 -0.000103 0.000009 4 H 0.002847 -0.000106 -0.000034 0.000009 5 C -0.061179 0.001158 -0.002429 0.000382 6 C 0.057052 0.007277 0.005714 -0.000893 7 H -0.007359 -0.000390 -0.001966 0.000258 8 H 0.006373 0.000613 0.000899 -0.000112 9 C -0.138678 -0.031972 -0.024828 0.007049 10 H -0.026587 0.005533 -0.000877 0.000907 11 C 0.007319 -0.006524 0.006831 -0.001587 12 H -0.001969 -0.000227 -0.000916 0.000061 13 H 0.000576 0.000394 0.000264 -0.000047 14 H 0.003376 -0.002936 0.003918 -0.000510 15 C -0.015905 0.000571 0.000643 -0.000315 16 H -0.000711 -0.000362 -0.000191 0.000023 17 H -0.000595 0.000109 0.000125 -0.000032 18 H 0.000212 0.000032 0.000006 -0.000003 19 O 0.813879 0.006229 0.005226 -0.001526 20 O 0.006229 0.106592 -0.011553 0.000628 21 O 0.005226 -0.011553 0.016197 -0.003510 22 H -0.001526 0.000628 -0.003510 0.003331 Mulliken charges and spin densities: 1 2 1 C -1.519078 0.022916 2 H 0.297017 0.002146 3 H 0.286864 0.001340 4 H 0.261011 0.003002 5 C 2.077837 -0.062499 6 C -0.773199 -0.010489 7 H 0.339601 0.001647 8 H 0.246631 0.001964 9 C 1.018777 0.405269 10 H 0.323978 -0.102534 11 C -1.139889 0.013549 12 H 0.268854 0.004793 13 H 0.288431 0.016278 14 H 0.273698 -0.000194 15 C -1.435430 -0.011981 16 H 0.330772 -0.000360 17 H 0.266284 -0.000976 18 H 0.274407 0.000177 19 O -0.993488 0.643254 20 O -0.538801 0.075069 21 O -0.336110 -0.006471 22 H 0.181833 0.004099 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.674187 0.029404 5 C 2.077837 -0.062499 6 C -0.186967 -0.006878 9 C 1.342756 0.302735 11 C -0.308905 0.034426 15 C -0.563967 -0.013140 19 O -0.993488 0.643254 20 O -0.538801 0.075069 21 O -0.154277 -0.002372 APT charges: 1 1 C 0.034862 2 H -0.021030 3 H -0.007951 4 H -0.002864 5 C 0.402111 6 C -0.020840 7 H 0.021683 8 H -0.010597 9 C 0.717165 10 H -0.336293 11 C -0.054254 12 H 0.021650 13 H -0.020991 14 H 0.030431 15 C -0.016086 16 H -0.003471 17 H -0.015549 18 H -0.007815 19 O -0.280653 20 O -0.410646 21 O -0.259324 22 H 0.240464 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003016 5 C 0.402111 6 C -0.009755 9 C 0.380872 11 C -0.023163 15 C -0.042921 19 O -0.280653 20 O -0.410646 21 O -0.018860 Electronic spatial extent (au): = 1397.8465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1906 Y= 0.4389 Z= -0.8768 Tot= 0.9989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7088 YY= -52.5502 ZZ= -58.5263 XY= 0.6026 XZ= 4.9879 YZ= -3.1545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4471 YY= 3.7116 ZZ= -2.2645 XY= 0.6026 XZ= 4.9879 YZ= -3.1545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6076 YYY= -9.1328 ZZZ= -3.2104 XYY= 12.0626 XXY= -1.1815 XXZ= 7.2065 XZZ= 9.8731 YZZ= -4.4313 YYZ= 6.7433 XYZ= -5.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.7593 YYYY= -423.0501 ZZZZ= -212.4410 XXXY= -2.5007 XXXZ= 5.9159 YYYX= -33.9163 YYYZ= -10.2224 ZZZX= 9.6026 ZZZY= -3.6655 XXYY= -256.5696 XXZZ= -219.5531 YYZZ= -104.2316 XXYZ= -16.0391 YYXZ= 8.7456 ZZXY= -7.1830 N-N= 5.093560845405D+02 E-N=-2.099036071561D+03 KE= 4.592896364490D+02 Exact polarizability: 122.846 0.882 89.440 -4.405 -2.368 81.421 Approx polarizability: 111.730 -1.681 92.777 -4.501 -2.220 98.203 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01661 18.66870 6.66146 6.22721 2 H(1) 0.00209 9.33840 3.33217 3.11495 3 H(1) -0.00028 -1.24512 -0.44429 -0.41533 4 H(1) -0.00003 -0.15159 -0.05409 -0.05056 5 C(13) -0.00568 -6.38676 -2.27895 -2.13039 6 C(13) -0.00669 -7.52367 -2.68463 -2.50963 7 H(1) -0.00016 -0.70979 -0.25327 -0.23676 8 H(1) 0.00001 0.06550 0.02337 0.02185 9 C(13) 0.08053 90.52748 32.30246 30.19672 10 H(1) -0.00697 -31.16384 -11.12003 -10.39514 11 C(13) 0.00777 8.73016 3.11514 2.91207 12 H(1) 0.00037 1.63392 0.58302 0.54502 13 H(1) 0.01151 51.45688 18.36109 17.16417 14 H(1) 0.00170 7.59737 2.71093 2.53421 15 C(13) -0.00242 -2.72542 -0.97250 -0.90910 16 H(1) -0.00014 -0.62633 -0.22349 -0.20892 17 H(1) -0.00037 -1.63616 -0.58382 -0.54577 18 H(1) -0.00001 -0.05002 -0.01785 -0.01668 19 O(17) 0.05580 -33.82777 -12.07059 -11.28373 20 O(17) 0.01224 -7.42054 -2.64783 -2.47522 21 O(17) 0.01908 -11.56415 -4.12638 -3.85739 22 H(1) 0.00093 4.17136 1.48845 1.39142 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015842 -0.007921 -0.007921 2 Atom 0.001349 -0.003459 0.002110 3 Atom 0.001398 0.002464 -0.003862 4 Atom 0.010927 -0.006676 -0.004250 5 Atom -0.000585 -0.014587 0.015172 6 Atom 0.016984 -0.019029 0.002045 7 Atom -0.000982 -0.006907 0.007889 8 Atom -0.000641 0.000109 0.000531 9 Atom -0.161177 -0.208357 0.369534 10 Atom 0.079166 -0.099322 0.020156 11 Atom 0.000726 0.016093 -0.016819 12 Atom -0.004775 0.010394 -0.005619 13 Atom -0.001848 0.000023 0.001824 14 Atom 0.008402 -0.003799 -0.004603 15 Atom -0.002040 0.000717 0.001323 16 Atom -0.003290 0.005119 -0.001829 17 Atom -0.000484 -0.000586 0.001070 18 Atom -0.000675 0.004042 -0.003367 19 Atom 2.098397 -1.241751 -0.856647 20 Atom 0.097970 -0.204161 0.106191 21 Atom -0.020115 0.001203 0.018912 22 Atom 0.001074 0.001545 -0.002620 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.016553 0.015833 -0.008767 2 Atom -0.001024 0.004147 -0.000340 3 Atom -0.007008 0.003498 -0.003308 4 Atom -0.000388 0.002100 -0.000667 5 Atom 0.000249 0.017686 0.000109 6 Atom 0.011292 -0.010904 -0.007080 7 Atom 0.000966 0.003673 0.001490 8 Atom -0.003992 0.002284 -0.007934 9 Atom 0.065062 -0.227176 -0.178812 10 Atom 0.032375 -0.114564 -0.027709 11 Atom 0.029460 -0.010279 -0.014070 12 Atom 0.004309 -0.001361 0.002168 13 Atom 0.005284 -0.003585 -0.002521 14 Atom 0.006902 0.003650 0.001574 15 Atom 0.004624 0.002448 0.007504 16 Atom 0.002399 -0.000356 0.006220 17 Atom 0.002129 0.002252 0.003191 18 Atom 0.006020 0.002058 0.003854 19 Atom 0.200537 -1.155915 -0.067739 20 Atom 0.078617 -0.303510 -0.080580 21 Atom -0.004362 0.006388 -0.011939 22 Atom -0.005898 0.001929 -0.002490 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0168 -2.252 -0.803 -0.751 0.1707 0.8357 0.5220 1 C(13) Bbb -0.0157 -2.102 -0.750 -0.701 -0.5615 -0.3528 0.7485 Bcc 0.0324 4.354 1.554 1.452 0.8097 -0.4209 0.4090 Baa -0.0038 -2.006 -0.716 -0.669 0.3325 0.9255 -0.1812 2 H(1) Bbb -0.0022 -1.189 -0.424 -0.396 0.6584 -0.3654 -0.6581 Bcc 0.0060 3.195 1.140 1.066 0.6753 -0.0995 0.7308 Baa -0.0056 -3.005 -1.072 -1.002 -0.5450 -0.1334 0.8278 3 H(1) Bbb -0.0049 -2.630 -0.938 -0.877 0.5302 0.7100 0.4635 Bcc 0.0106 5.634 2.010 1.879 -0.6496 0.6915 -0.3162 Baa -0.0068 -3.654 -1.304 -1.219 -0.0091 0.9668 0.2555 4 H(1) Bbb -0.0044 -2.335 -0.833 -0.779 -0.1378 -0.2543 0.9573 Bcc 0.0112 5.989 2.137 1.998 0.9904 -0.0265 0.1355 Baa -0.0146 -1.959 -0.699 -0.653 -0.0526 0.9982 0.0276 5 C(13) Bbb -0.0121 -1.618 -0.577 -0.540 0.8371 0.0592 -0.5439 Bcc 0.0267 3.577 1.276 1.193 0.5446 0.0055 0.8387 Baa -0.0229 -3.079 -1.099 -1.027 -0.2237 0.9590 0.1741 6 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.4858 -0.0452 0.8729 Bcc 0.0266 3.570 1.274 1.191 0.8450 0.2798 -0.4558 Baa -0.0071 -3.801 -1.356 -1.268 -0.1137 0.9910 -0.0705 7 H(1) Bbb -0.0023 -1.212 -0.433 -0.404 0.9334 0.0822 -0.3494 Bcc 0.0094 5.013 1.789 1.672 0.3405 0.1055 0.9343 Baa -0.0079 -4.206 -1.501 -1.403 0.2052 0.7393 0.6414 8 H(1) Bbb -0.0022 -1.180 -0.421 -0.394 0.9005 0.1142 -0.4197 Bcc 0.0101 5.386 1.922 1.797 -0.3835 0.6637 -0.6423 Baa -0.2592 -34.785 -12.412 -11.603 -0.0275 0.9641 0.2642 9 C(13) Bbb -0.2451 -32.887 -11.735 -10.970 0.9420 -0.0635 0.3297 Bcc 0.5043 67.672 24.147 22.573 -0.3346 -0.2580 0.9064 Baa -0.1060 -56.582 -20.190 -18.874 -0.0877 0.9867 0.1370 10 H(1) Bbb -0.0685 -36.565 -13.047 -12.197 0.6193 -0.0537 0.7833 Bcc 0.1746 93.147 33.237 31.070 0.7802 0.1536 -0.6064 Baa -0.0224 -3.005 -1.072 -1.002 -0.5181 0.6142 0.5953 11 C(13) Bbb -0.0215 -2.880 -1.028 -0.961 0.6230 -0.2059 0.7547 Bcc 0.0439 5.885 2.100 1.963 0.5861 0.7618 -0.2759 Baa -0.0077 -4.117 -1.469 -1.373 0.6784 -0.2443 0.6928 12 H(1) Bbb -0.0040 -2.131 -0.761 -0.711 -0.6931 0.1000 0.7139 Bcc 0.0117 6.248 2.230 2.084 0.2437 0.9645 0.1015 Baa -0.0065 -3.452 -1.232 -1.151 0.7955 -0.5826 0.1667 13 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 0.2503 0.5664 0.7852 Bcc 0.0076 4.058 1.448 1.354 -0.5519 -0.5829 0.5964 Baa -0.0069 -3.688 -1.316 -1.230 -0.4193 0.9067 0.0448 14 H(1) Bbb -0.0055 -2.949 -1.052 -0.984 -0.1880 -0.1350 0.9728 Bcc 0.0124 6.637 2.368 2.214 0.8882 0.3995 0.2271 Baa -0.0072 -0.970 -0.346 -0.324 -0.4086 0.7409 -0.5330 15 C(13) Bbb -0.0033 -0.441 -0.157 -0.147 0.8336 0.0652 -0.5485 Bcc 0.0105 1.412 0.504 0.471 0.3716 0.6684 0.6443 Baa -0.0063 -3.367 -1.201 -1.123 0.4786 -0.4951 0.7252 16 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.8646 0.1217 -0.4875 Bcc 0.0091 4.835 1.725 1.613 0.1531 0.8603 0.4863 Baa -0.0031 -1.671 -0.596 -0.557 -0.2419 0.8308 -0.5012 17 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 0.8451 -0.0734 -0.5296 Bcc 0.0052 2.781 0.992 0.928 0.4768 0.5517 0.6843 Baa -0.0053 -2.801 -1.000 -0.934 0.4460 -0.5739 0.6868 18 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 0.7243 -0.2193 -0.6536 Bcc 0.0096 5.125 1.829 1.709 0.5257 0.7890 0.3178 Baa -1.2559 90.874 32.426 30.312 0.3067 -0.5149 0.8005 19 O(17) Bbb -1.2529 90.660 32.350 30.241 0.1224 0.8554 0.5033 Bcc 2.5088 -181.533 -64.776 -60.553 0.9439 0.0563 -0.3253 Baa -0.2243 16.230 5.791 5.414 -0.1043 0.9840 0.1441 20 O(17) Bbb -0.2014 14.576 5.201 4.862 0.7151 -0.0265 0.6985 Bcc 0.4257 -30.806 -10.992 -10.276 -0.6912 -0.1759 0.7009 Baa -0.0214 1.552 0.554 0.518 0.9848 0.1274 -0.1182 21 O(17) Bbb -0.0047 0.343 0.123 0.115 -0.0589 0.8847 0.4624 Bcc 0.0262 -1.895 -0.676 -0.632 0.1635 -0.4484 0.8788 Baa -0.0047 -2.498 -0.892 -0.833 0.6471 0.7167 0.2600 22 H(1) Bbb -0.0034 -1.837 -0.655 -0.613 -0.3820 0.0096 0.9241 Bcc 0.0081 4.335 1.547 1.446 -0.6598 0.6973 -0.2800 --------------------------------------------------------------------------------- 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 ----1559.1835 -6.6226 -3.3254 -0.0008 0.0003 0.0012 Low frequencies --- 8.1809 67.8949 93.4364 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.2323159 59.9455657 20.5598864 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 -- -1559.1834 67.8776 93.4203 Red. masses -- 1.1128 3.8681 3.5995 Frc consts -- 1.5939 0.0105 0.0185 IR Inten -- 1422.8221 6.8569 0.7174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.07 0.12 -0.07 -0.16 -0.09 2 1 0.01 -0.01 0.00 -0.03 0.01 0.13 -0.02 -0.29 -0.11 3 1 0.00 0.00 0.00 -0.01 -0.09 0.20 -0.24 -0.12 -0.16 4 1 -0.01 0.00 0.00 0.06 -0.15 0.11 -0.04 -0.22 -0.09 5 6 0.00 -0.01 0.00 0.04 -0.02 -0.01 0.03 0.03 0.01 6 6 0.00 0.00 0.00 -0.02 0.09 0.00 -0.01 0.12 0.04 7 1 -0.01 -0.01 0.01 -0.03 0.18 -0.03 -0.03 0.23 -0.01 8 1 -0.01 0.00 -0.01 -0.07 0.09 0.10 -0.02 0.13 0.18 9 6 -0.01 0.00 0.06 0.01 0.10 -0.05 0.00 0.03 0.01 10 1 0.93 0.11 -0.35 0.05 0.15 -0.03 -0.03 0.03 0.02 11 6 0.00 0.01 -0.02 0.09 0.06 -0.19 0.08 -0.04 0.07 12 1 0.00 0.00 0.00 0.18 0.12 -0.19 0.14 -0.03 0.13 13 1 0.02 0.02 0.00 0.02 -0.02 -0.23 0.09 0.01 0.09 14 1 -0.01 -0.01 0.00 0.13 0.03 -0.25 0.07 -0.14 0.05 15 6 0.00 0.00 0.00 0.07 0.00 -0.12 0.22 -0.02 0.09 16 1 0.00 0.00 0.00 0.08 0.02 -0.21 0.27 0.08 0.20 17 1 0.00 0.00 0.00 0.03 0.08 -0.12 0.31 -0.14 0.07 18 1 0.00 0.00 0.00 0.10 -0.08 -0.14 0.22 -0.04 0.08 19 8 -0.06 0.00 0.01 0.09 -0.12 -0.01 -0.04 0.18 0.02 20 8 0.01 -0.01 -0.02 -0.05 0.03 0.03 -0.08 0.02 -0.06 21 8 0.00 0.00 0.00 -0.20 -0.07 0.19 -0.10 -0.13 -0.08 22 1 0.00 0.00 0.00 -0.41 0.12 0.28 -0.16 -0.13 -0.12 4 5 6 A A A Frequencies -- 141.3885 206.6484 223.5926 Red. masses -- 3.5308 1.0873 1.1733 Frc consts -- 0.0416 0.0274 0.0346 IR Inten -- 11.6773 1.3016 0.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 -0.01 -0.01 0.04 -0.03 -0.02 0.07 2 1 -0.03 -0.02 0.07 -0.09 -0.07 0.08 -0.33 -0.41 0.21 3 1 0.10 0.05 -0.05 0.00 0.01 -0.03 0.01 0.09 -0.35 4 1 0.08 0.11 0.12 0.05 0.02 0.12 0.20 0.20 0.45 5 6 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.02 6 6 0.01 -0.08 -0.09 -0.01 0.00 -0.03 0.00 0.00 -0.02 7 1 -0.01 -0.19 -0.04 -0.01 -0.03 -0.02 0.01 0.01 -0.02 8 1 0.00 -0.09 -0.20 -0.02 -0.01 -0.06 0.03 0.01 -0.02 9 6 0.01 -0.02 -0.08 -0.01 0.01 -0.02 0.00 -0.02 -0.01 10 1 0.08 -0.14 -0.10 0.02 0.01 -0.03 -0.01 -0.02 -0.01 11 6 -0.14 0.07 0.13 0.02 -0.01 0.04 0.00 -0.02 0.00 12 1 -0.22 -0.11 0.36 -0.14 0.15 -0.45 0.03 -0.06 0.10 13 1 -0.23 0.35 0.18 0.50 -0.33 0.10 -0.09 0.05 0.00 14 1 -0.08 0.03 0.03 -0.27 0.11 0.49 0.05 -0.06 -0.08 15 6 -0.02 -0.02 0.09 0.00 0.00 0.00 0.01 0.02 -0.05 16 1 -0.01 -0.02 0.04 0.01 0.01 -0.02 -0.01 0.00 0.17 17 1 -0.10 -0.08 0.14 -0.02 -0.01 0.01 0.25 0.04 -0.16 18 1 0.05 0.03 0.18 0.02 0.00 0.02 -0.18 0.04 -0.22 19 8 0.07 0.04 -0.03 0.01 0.00 -0.01 -0.01 0.02 -0.02 20 8 0.15 0.09 -0.19 0.00 0.01 -0.02 0.01 -0.02 0.01 21 8 -0.12 -0.10 0.12 -0.02 0.01 0.01 0.02 0.02 0.02 22 1 -0.37 -0.13 -0.07 -0.01 -0.08 -0.08 0.04 0.01 0.02 7 8 9 A A A Frequencies -- 242.7084 249.7208 276.6186 Red. masses -- 1.1089 1.7098 1.3881 Frc consts -- 0.0385 0.0628 0.0626 IR Inten -- 104.4078 1.2861 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.08 0.04 -0.08 -0.03 0.01 0.05 2 1 0.00 0.02 0.00 0.12 -0.03 -0.10 0.13 0.32 -0.02 3 1 -0.02 -0.01 0.03 0.15 0.06 -0.18 -0.08 -0.08 0.40 4 1 -0.01 -0.03 -0.01 0.01 0.17 -0.07 -0.12 -0.22 -0.20 5 6 0.00 0.01 0.00 0.02 -0.04 0.02 -0.01 0.03 0.02 6 6 0.00 0.01 0.01 0.02 -0.02 0.03 -0.03 0.00 0.00 7 1 -0.01 0.02 0.00 0.06 -0.05 0.05 -0.09 0.02 -0.02 8 1 0.00 0.01 0.02 -0.05 -0.04 -0.01 0.02 0.01 0.03 9 6 0.00 0.00 0.01 0.00 0.06 0.04 -0.01 -0.06 -0.04 10 1 -0.01 0.00 0.01 0.00 0.06 0.05 0.00 -0.08 -0.03 11 6 0.00 -0.01 -0.04 0.00 0.08 -0.02 -0.05 -0.04 -0.02 12 1 0.04 0.00 0.00 -0.03 0.11 -0.11 -0.10 -0.05 -0.06 13 1 -0.06 0.00 -0.06 0.03 0.00 -0.03 -0.01 -0.06 -0.01 14 1 0.04 -0.01 -0.10 -0.02 0.14 0.03 -0.07 0.00 0.03 15 6 0.00 0.01 -0.01 -0.03 -0.04 0.05 0.05 0.03 -0.03 16 1 0.01 0.01 -0.03 -0.10 -0.15 0.53 0.03 0.01 0.35 17 1 -0.02 0.01 0.00 0.41 -0.08 -0.14 0.45 0.05 -0.21 18 1 0.02 -0.01 0.00 -0.41 0.10 -0.21 -0.25 0.04 -0.30 19 8 0.00 0.01 0.00 0.02 -0.08 0.03 0.00 0.05 0.01 20 8 0.01 0.01 0.01 -0.05 0.06 0.00 0.05 -0.04 -0.04 21 8 -0.01 0.03 0.06 -0.05 -0.05 -0.05 0.01 0.03 0.04 22 1 0.23 -0.71 -0.64 -0.05 -0.12 -0.13 -0.01 0.06 0.06 10 11 12 A A A Frequencies -- 301.9644 333.9080 340.6413 Red. masses -- 2.8272 3.5583 2.3575 Frc consts -- 0.1519 0.2337 0.1612 IR Inten -- 0.4342 3.9455 1.2424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.04 0.14 0.12 0.04 0.03 0.08 -0.11 2 1 0.00 -0.06 -0.05 0.07 0.24 0.06 0.07 -0.17 -0.13 3 1 -0.10 -0.04 -0.03 0.36 0.08 0.06 0.09 0.16 -0.42 4 1 -0.07 -0.08 -0.07 0.10 0.24 0.08 -0.04 0.34 -0.02 5 6 -0.03 -0.03 -0.01 0.04 -0.03 -0.04 -0.02 0.01 0.07 6 6 -0.03 0.04 0.00 -0.02 -0.02 -0.10 -0.05 0.07 0.11 7 1 -0.07 0.15 -0.05 0.00 -0.10 -0.06 -0.19 0.28 0.01 8 1 -0.07 0.05 0.12 -0.05 -0.03 -0.18 0.02 0.11 0.36 9 6 0.01 0.03 -0.06 -0.09 -0.01 -0.05 -0.02 -0.10 -0.02 10 1 0.01 -0.02 -0.07 0.08 0.03 -0.07 -0.03 -0.16 0.02 11 6 0.20 -0.12 0.05 -0.01 -0.09 0.09 -0.07 -0.07 -0.07 12 1 0.42 -0.07 0.21 0.03 -0.16 0.28 -0.12 -0.03 -0.19 13 1 0.23 -0.05 0.08 0.00 0.11 0.16 -0.06 -0.19 -0.10 14 1 0.19 -0.41 -0.04 -0.03 -0.26 0.05 -0.07 0.05 -0.02 15 6 -0.14 -0.04 0.09 0.17 -0.06 0.03 0.08 0.02 0.01 16 1 -0.21 -0.15 0.27 0.24 0.07 0.08 0.14 0.13 -0.11 17 1 -0.06 -0.11 0.06 0.19 -0.20 0.04 0.00 0.01 0.05 18 1 -0.28 0.13 0.08 0.25 -0.09 0.08 0.21 -0.08 0.06 19 8 0.01 -0.05 -0.02 0.03 -0.04 -0.04 -0.01 -0.09 0.08 20 8 0.05 0.06 -0.09 -0.19 -0.08 0.03 0.07 -0.02 -0.10 21 8 -0.03 0.15 0.06 -0.11 0.18 -0.01 -0.01 0.05 0.05 22 1 -0.06 0.14 0.02 0.11 0.01 -0.07 -0.06 0.08 0.05 13 14 15 A A A Frequencies -- 401.6013 413.4428 460.0310 Red. masses -- 2.5340 2.3242 2.9905 Frc consts -- 0.2408 0.2341 0.3729 IR Inten -- 0.3544 2.9497 4.2703 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 -0.05 -0.03 0.07 0.06 -0.16 0.00 -0.05 2 1 0.10 -0.20 -0.07 -0.20 0.24 0.13 -0.06 -0.14 -0.08 3 1 -0.11 -0.06 -0.09 0.10 0.02 0.19 -0.42 0.05 -0.10 4 1 0.06 -0.16 -0.07 0.05 0.05 0.13 -0.13 -0.13 -0.10 5 6 0.08 0.01 -0.01 -0.05 0.00 -0.13 -0.04 0.15 0.01 6 6 0.02 0.11 0.01 0.00 0.12 -0.01 0.00 0.00 -0.09 7 1 -0.08 0.37 -0.11 0.00 0.41 -0.14 -0.01 -0.32 0.05 8 1 0.03 0.15 0.31 0.02 0.16 0.30 0.09 -0.02 -0.43 9 6 0.03 -0.04 -0.06 0.02 0.00 0.00 0.00 0.02 -0.04 10 1 0.20 0.00 -0.08 -0.08 -0.01 -0.03 0.08 0.02 -0.06 11 6 -0.09 0.04 0.04 -0.02 0.04 -0.02 0.01 0.02 0.01 12 1 -0.32 -0.11 0.05 -0.06 0.03 -0.06 0.00 -0.02 0.06 13 1 -0.04 0.21 0.11 -0.03 0.01 -0.03 0.04 0.10 0.05 14 1 -0.13 0.17 0.14 -0.01 0.11 -0.01 -0.01 -0.02 0.03 15 6 -0.10 0.03 0.03 0.03 -0.07 0.11 0.07 0.17 0.09 16 1 -0.21 -0.16 0.04 0.07 0.02 0.31 0.14 0.30 0.21 17 1 -0.15 0.08 0.04 0.05 -0.41 0.14 0.12 -0.02 0.09 18 1 -0.20 0.20 0.05 0.07 0.10 0.26 0.12 0.18 0.14 19 8 0.16 0.02 -0.04 -0.07 -0.07 -0.13 0.07 -0.21 0.02 20 8 -0.08 -0.14 0.04 0.04 -0.01 0.04 -0.01 -0.04 0.03 21 8 -0.01 0.04 0.02 0.07 -0.07 0.01 0.02 -0.02 0.00 22 1 0.12 -0.05 0.00 0.04 -0.04 0.03 0.05 -0.04 0.00 16 17 18 A A A Frequencies -- 516.3248 608.9602 630.4857 Red. masses -- 2.6417 5.4024 3.8603 Frc consts -- 0.4149 1.1804 0.9041 IR Inten -- 0.9708 45.1736 2.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.02 -0.11 0.06 -0.03 0.20 -0.10 0.00 2 1 -0.05 -0.05 0.07 -0.02 0.03 -0.07 0.22 -0.13 0.00 3 1 -0.08 -0.08 0.12 -0.09 0.08 -0.09 0.16 -0.10 -0.01 4 1 0.21 -0.26 0.06 -0.20 0.13 -0.08 0.23 -0.13 0.00 5 6 0.08 0.06 -0.09 -0.07 -0.01 -0.03 0.10 0.02 -0.01 6 6 0.17 0.01 0.02 -0.09 -0.01 0.05 -0.14 0.09 -0.15 7 1 0.36 -0.09 0.07 0.09 0.00 0.06 -0.22 0.07 -0.14 8 1 0.24 0.01 -0.11 -0.11 -0.02 0.04 -0.17 0.09 -0.11 9 6 -0.02 -0.08 0.16 -0.15 -0.01 0.22 -0.18 0.07 -0.05 10 1 -0.08 -0.19 0.16 0.27 -0.08 0.08 -0.04 0.11 -0.05 11 6 -0.06 -0.08 -0.03 -0.11 -0.15 0.02 -0.11 -0.12 -0.02 12 1 -0.05 0.00 -0.18 0.18 0.08 -0.07 0.17 0.02 0.05 13 1 -0.26 -0.32 -0.18 -0.19 -0.48 -0.11 0.00 -0.20 0.00 14 1 0.05 0.12 -0.14 -0.05 -0.27 -0.11 -0.17 -0.46 -0.05 15 6 -0.01 0.08 0.04 0.00 -0.05 -0.02 0.00 0.10 0.02 16 1 -0.08 -0.03 0.10 0.06 0.06 0.01 -0.10 -0.07 0.03 17 1 -0.08 -0.04 0.09 0.08 -0.08 -0.05 -0.07 0.15 0.05 18 1 -0.03 0.29 0.16 0.01 -0.15 -0.07 -0.07 0.27 0.06 19 8 -0.05 -0.03 -0.02 0.35 0.07 -0.19 -0.07 -0.03 0.06 20 8 -0.02 0.05 -0.07 0.01 0.14 0.07 0.05 0.10 0.08 21 8 -0.09 0.08 -0.02 0.03 -0.04 -0.01 0.11 -0.10 0.01 22 1 -0.10 0.10 -0.01 -0.04 0.05 0.04 0.02 -0.03 0.03 19 20 21 A A A Frequencies -- 793.0851 850.8843 911.2466 Red. masses -- 4.0765 2.3087 2.0661 Frc consts -- 1.5107 0.9848 1.0108 IR Inten -- 4.7681 5.7115 2.9560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 0.00 0.06 -0.04 0.02 0.04 0.02 0.01 2 1 -0.08 0.06 -0.02 0.21 -0.08 -0.04 0.04 -0.09 0.01 3 1 -0.18 0.10 -0.03 0.10 -0.02 -0.06 -0.16 0.05 0.01 4 1 -0.18 0.10 -0.03 -0.05 0.05 -0.04 0.12 -0.13 -0.01 5 6 0.03 0.03 0.01 -0.02 0.02 0.02 0.02 0.07 0.01 6 6 0.15 0.21 -0.19 -0.13 0.15 -0.02 0.00 0.06 0.21 7 1 0.32 0.06 -0.11 -0.05 -0.30 0.18 0.01 -0.40 0.42 8 1 0.22 0.21 -0.37 -0.17 0.09 -0.50 0.03 0.01 -0.31 9 6 -0.02 0.03 -0.02 -0.04 -0.01 0.10 0.03 0.06 -0.07 10 1 0.03 0.04 -0.02 -0.08 -0.25 0.05 0.01 0.11 0.01 11 6 -0.07 -0.08 -0.01 0.07 0.09 0.07 -0.05 -0.07 -0.07 12 1 -0.08 -0.08 -0.03 0.11 0.21 -0.11 -0.15 -0.22 0.08 13 1 -0.10 -0.09 -0.03 -0.17 -0.17 -0.10 0.15 0.20 0.09 14 1 -0.05 -0.05 -0.02 0.24 0.32 -0.09 -0.20 -0.22 0.09 15 6 -0.03 -0.25 -0.05 -0.01 -0.04 -0.02 -0.01 -0.07 -0.06 16 1 -0.09 -0.36 -0.07 -0.02 -0.06 0.03 -0.02 -0.07 0.08 17 1 -0.07 -0.24 -0.04 -0.02 -0.11 0.00 -0.05 -0.33 -0.01 18 1 -0.07 -0.19 -0.05 -0.01 0.02 0.02 0.03 0.08 0.08 19 8 0.04 0.01 0.23 0.00 0.01 -0.04 -0.02 0.00 -0.06 20 8 0.01 0.01 0.01 0.00 -0.12 -0.10 -0.01 0.01 0.00 21 8 0.02 -0.01 0.00 0.04 0.00 0.04 0.03 -0.01 0.02 22 1 0.01 -0.01 0.00 0.06 -0.01 0.05 -0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 914.6756 944.2018 962.5111 Red. masses -- 2.3838 1.5472 1.9209 Frc consts -- 1.1751 0.8127 1.0485 IR Inten -- 16.4402 1.7477 8.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.11 -0.10 -0.04 -0.03 0.03 -0.01 0.03 2 1 0.52 -0.27 -0.09 -0.19 0.27 0.00 0.16 -0.10 -0.02 3 1 -0.06 0.07 -0.18 0.38 -0.11 0.02 -0.04 0.02 -0.04 4 1 -0.31 0.14 -0.15 -0.21 0.29 0.08 -0.05 -0.01 -0.05 5 6 -0.02 -0.01 0.17 0.04 -0.09 0.02 -0.05 -0.02 0.02 6 6 0.06 0.07 -0.07 0.02 0.05 0.04 0.13 0.00 0.03 7 1 0.05 0.04 -0.06 0.19 -0.11 0.12 0.46 0.13 -0.01 8 1 0.10 0.08 -0.09 -0.07 0.01 -0.16 0.07 -0.01 0.08 9 6 0.07 -0.01 -0.02 0.00 0.04 -0.01 -0.09 0.08 -0.01 10 1 -0.03 0.00 -0.06 -0.02 0.04 0.01 -0.06 0.01 0.01 11 6 0.00 -0.08 0.00 -0.02 -0.03 -0.02 -0.08 0.07 -0.02 12 1 -0.21 -0.19 -0.05 -0.05 -0.06 0.01 0.32 0.28 0.08 13 1 -0.12 0.00 -0.02 0.01 0.03 0.01 0.18 -0.05 0.03 14 1 0.05 0.16 0.01 -0.05 -0.05 0.02 -0.18 -0.42 -0.04 15 6 -0.02 -0.01 0.06 0.09 0.05 0.06 -0.05 0.02 0.04 16 1 0.04 0.10 -0.08 -0.13 -0.34 -0.13 0.10 0.29 -0.02 17 1 0.09 0.23 -0.01 -0.08 0.46 0.08 0.11 0.06 -0.03 18 1 -0.01 -0.32 -0.12 -0.14 0.22 -0.04 0.05 -0.28 -0.07 19 8 -0.07 -0.02 -0.16 -0.01 -0.01 -0.04 -0.01 0.00 -0.02 20 8 0.01 0.06 0.06 -0.02 -0.02 -0.03 -0.03 -0.08 -0.09 21 8 -0.03 0.00 -0.03 0.03 -0.01 0.02 0.06 -0.01 0.05 22 1 -0.03 0.01 -0.02 0.00 0.00 0.01 0.04 -0.01 0.04 25 26 27 A A A Frequencies -- 986.1017 1008.0128 1024.5341 Red. masses -- 1.8364 3.1943 1.6178 Frc consts -- 1.0521 1.9123 1.0005 IR Inten -- 9.9115 4.3168 3.3888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.03 -0.02 -0.06 0.05 0.04 0.04 -0.09 2 1 0.05 -0.14 0.00 0.22 0.02 -0.06 -0.36 0.09 0.08 3 1 -0.46 0.18 -0.03 0.27 -0.06 -0.11 -0.13 -0.02 0.18 4 1 0.01 -0.12 -0.06 -0.31 0.25 -0.04 0.41 -0.26 0.11 5 6 0.15 0.05 0.06 -0.03 0.00 -0.01 0.00 0.01 0.02 6 6 0.00 -0.06 0.00 0.02 0.04 0.04 -0.02 0.06 0.02 7 1 -0.24 0.03 -0.05 0.02 -0.07 0.08 0.02 -0.07 0.07 8 1 0.06 -0.03 0.16 0.14 0.05 -0.08 -0.15 0.02 -0.12 9 6 -0.04 -0.02 -0.01 -0.03 -0.01 -0.02 0.00 0.03 -0.01 10 1 -0.03 -0.06 0.01 -0.02 -0.08 -0.01 0.00 -0.03 -0.02 11 6 -0.03 0.07 0.03 -0.05 0.08 -0.01 -0.02 -0.01 0.01 12 1 0.27 0.27 0.00 0.31 0.27 0.07 0.03 0.04 -0.03 13 1 0.02 -0.16 -0.03 0.16 -0.06 0.02 -0.05 -0.08 -0.02 14 1 0.00 -0.15 -0.08 -0.11 -0.31 -0.05 0.02 -0.01 -0.03 15 6 0.08 -0.07 0.00 0.02 0.02 -0.06 -0.03 -0.04 0.10 16 1 -0.14 -0.48 -0.11 -0.04 -0.07 0.11 0.04 0.07 -0.18 17 1 -0.10 0.16 0.05 -0.09 -0.22 0.02 0.12 0.38 -0.02 18 1 -0.11 0.17 -0.01 0.02 0.30 0.13 -0.07 -0.45 -0.20 19 8 -0.04 -0.02 -0.07 0.00 0.01 0.01 0.00 -0.02 -0.02 20 8 -0.01 -0.02 -0.01 0.22 -0.10 0.13 0.09 -0.05 0.04 21 8 0.00 0.00 0.00 -0.18 0.04 -0.13 -0.06 0.01 -0.05 22 1 0.01 0.00 0.01 0.10 -0.01 -0.01 0.05 -0.01 0.00 28 29 30 A A A Frequencies -- 1090.8352 1101.8791 1206.9201 Red. masses -- 1.5289 1.8714 1.4374 Frc consts -- 1.0719 1.3387 1.2336 IR Inten -- 11.1322 21.9111 35.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.05 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 2 1 -0.14 0.17 0.01 -0.06 0.02 0.01 -0.04 0.09 -0.01 3 1 0.32 -0.14 0.07 -0.03 0.01 0.02 0.12 -0.05 0.00 4 1 0.05 0.08 0.10 -0.01 0.02 0.01 -0.05 0.09 0.04 5 6 -0.04 0.07 0.05 0.03 -0.06 0.04 0.06 0.04 0.03 6 6 0.05 0.02 0.01 0.04 -0.02 0.04 0.03 -0.02 -0.03 7 1 -0.46 -0.12 0.05 0.05 0.00 0.02 -0.44 -0.02 -0.05 8 1 0.55 0.11 -0.06 -0.30 -0.09 0.05 0.04 0.00 0.06 9 6 0.04 -0.07 -0.06 0.08 0.13 -0.13 0.01 0.06 0.11 10 1 0.09 -0.12 -0.09 0.09 0.07 -0.16 -0.13 0.79 0.18 11 6 -0.03 0.05 0.04 -0.05 -0.06 0.13 -0.02 -0.03 0.00 12 1 0.21 0.22 -0.01 0.02 0.17 -0.22 -0.04 -0.05 0.03 13 1 -0.01 -0.19 -0.03 -0.43 -0.53 -0.15 -0.05 -0.02 -0.01 14 1 0.02 -0.12 -0.10 0.21 0.10 -0.20 -0.05 -0.03 0.04 15 6 -0.02 -0.03 0.01 -0.02 0.04 -0.05 -0.03 -0.01 -0.01 16 1 0.01 0.02 -0.01 0.03 0.14 0.13 0.02 0.09 0.02 17 1 0.01 -0.02 -0.01 -0.01 -0.22 -0.02 0.03 -0.10 -0.02 18 1 0.00 -0.13 -0.04 0.09 0.12 0.10 0.03 -0.10 0.00 19 8 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 20 8 -0.06 0.06 0.02 -0.01 -0.02 0.01 0.03 -0.06 -0.06 21 8 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 -0.04 0.01 -0.01 0.03 -0.02 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1213.5553 1228.0344 1264.8856 Red. masses -- 2.0096 2.6721 2.9769 Frc consts -- 1.7437 2.3742 2.8062 IR Inten -- 36.4368 11.6754 1.5763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 0.00 0.01 -0.10 -0.08 -0.05 0.04 2 1 -0.19 0.11 0.02 -0.30 0.10 0.04 0.06 0.19 -0.04 3 1 -0.03 -0.01 0.07 0.03 -0.09 0.23 0.11 0.00 -0.15 4 1 -0.03 0.08 0.05 0.25 -0.05 0.14 -0.30 0.25 0.00 5 6 0.16 -0.08 0.09 0.01 -0.03 0.27 0.25 0.07 -0.11 6 6 0.00 0.05 -0.07 0.02 -0.01 -0.04 0.04 -0.02 0.08 7 1 -0.15 -0.06 -0.03 0.37 0.11 -0.06 -0.10 -0.13 0.13 8 1 -0.44 -0.03 -0.05 0.27 0.06 0.08 -0.03 -0.04 0.11 9 6 0.11 -0.05 0.08 -0.20 -0.01 -0.02 -0.22 -0.01 -0.10 10 1 -0.01 -0.47 0.05 0.02 0.05 0.02 0.03 -0.26 -0.01 11 6 -0.05 0.03 -0.06 0.08 0.00 -0.01 0.09 -0.01 0.02 12 1 0.10 0.01 0.14 -0.08 -0.07 -0.05 -0.07 -0.02 -0.12 13 1 0.22 0.05 0.04 -0.03 0.21 0.02 -0.11 0.17 0.00 14 1 -0.18 -0.28 0.02 0.08 0.25 0.08 0.14 0.30 0.05 15 6 -0.07 0.04 -0.04 0.00 0.02 -0.09 -0.10 -0.01 0.05 16 1 0.06 0.27 0.14 -0.02 -0.01 0.22 0.07 0.26 -0.10 17 1 0.09 -0.23 -0.07 -0.10 -0.29 0.00 0.24 -0.04 -0.10 18 1 0.16 -0.07 0.10 0.12 0.20 0.15 0.08 -0.37 -0.04 19 8 -0.02 0.01 -0.02 0.00 0.00 -0.06 -0.02 0.00 0.01 20 8 -0.03 0.01 0.00 0.03 -0.01 0.00 0.02 0.02 0.03 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 22 1 0.00 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1277.9113 1310.5461 1353.8247 Red. masses -- 2.3332 1.7627 1.7030 Frc consts -- 2.2449 1.7838 1.8391 IR Inten -- 25.6172 37.6406 19.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.02 -0.02 -0.03 -0.01 -0.02 0.01 0.00 2 1 0.09 0.13 -0.05 0.06 0.10 -0.04 -0.02 0.04 0.00 3 1 0.30 -0.12 0.02 0.12 -0.04 -0.01 -0.02 0.02 -0.04 4 1 0.04 0.10 0.14 0.00 0.07 0.08 -0.02 -0.01 -0.01 5 6 -0.04 0.25 0.06 0.07 0.11 0.02 0.09 -0.04 -0.01 6 6 0.01 -0.09 -0.03 -0.13 -0.01 0.01 -0.16 -0.04 0.00 7 1 0.08 0.19 -0.15 0.71 0.11 0.00 0.24 0.12 -0.06 8 1 -0.33 -0.12 0.20 -0.15 -0.02 0.00 0.82 0.15 -0.05 9 6 0.04 0.15 0.05 0.07 -0.14 -0.04 0.07 0.12 0.04 10 1 0.02 -0.57 -0.06 0.04 0.46 0.05 0.00 -0.19 0.00 11 6 0.00 -0.03 -0.03 -0.04 0.03 0.03 0.00 -0.01 0.00 12 1 -0.13 -0.13 0.00 0.13 0.13 0.02 -0.11 -0.10 0.01 13 1 -0.05 0.01 -0.02 0.11 -0.09 0.03 -0.07 -0.09 -0.05 14 1 -0.08 -0.09 0.06 0.06 -0.02 -0.12 -0.05 -0.10 0.03 15 6 0.02 -0.05 -0.01 -0.02 -0.02 0.00 -0.03 -0.01 0.00 16 1 -0.07 -0.24 -0.07 -0.02 -0.04 -0.03 0.06 0.15 0.00 17 1 -0.06 -0.12 0.03 0.05 -0.08 -0.02 0.10 0.09 -0.06 18 1 -0.06 -0.08 -0.09 0.03 -0.12 -0.02 0.05 0.02 0.08 19 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 20 8 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.00 -0.03 -0.02 21 8 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 22 1 0.09 -0.01 0.05 -0.15 0.02 -0.09 0.13 -0.02 0.07 37 38 39 A A A Frequencies -- 1404.7698 1407.2751 1417.7752 Red. masses -- 1.3063 1.3053 1.1522 Frc consts -- 1.5188 1.5230 1.3645 IR Inten -- 9.3136 20.0904 66.4608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 2 1 0.36 -0.32 -0.18 -0.05 0.05 0.03 0.05 -0.02 -0.03 3 1 0.45 -0.05 0.12 -0.06 0.01 -0.02 0.05 -0.01 0.02 4 1 0.29 -0.32 0.14 -0.04 0.04 -0.02 0.04 -0.02 0.03 5 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 7 1 -0.04 -0.01 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 8 1 0.07 0.02 -0.02 0.04 0.00 0.02 -0.08 -0.01 0.00 9 6 0.00 0.01 0.00 0.03 0.03 0.01 0.00 -0.04 -0.02 10 1 -0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.01 0.10 0.00 11 6 -0.02 -0.03 0.00 -0.09 -0.12 -0.01 0.01 0.02 0.00 12 1 0.09 0.06 -0.02 0.46 0.31 -0.11 -0.06 -0.04 0.01 13 1 0.04 0.08 0.05 0.25 0.42 0.26 0.02 -0.06 -0.02 14 1 0.02 0.10 -0.01 0.15 0.49 -0.11 0.01 -0.06 -0.03 15 6 0.00 0.08 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 1 -0.15 -0.21 -0.09 0.05 0.07 0.02 0.02 0.03 0.02 17 1 0.04 -0.30 0.04 -0.01 0.09 -0.01 -0.02 0.04 0.00 18 1 0.04 -0.24 -0.14 -0.01 0.07 0.04 0.00 0.02 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.03 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.01 22 1 -0.01 0.00 -0.01 0.13 -0.02 0.07 0.84 -0.15 0.47 40 41 42 A A A Frequencies -- 1422.0794 1478.0692 1482.0183 Red. masses -- 1.2458 1.0685 1.0530 Frc consts -- 1.4844 1.3754 1.3626 IR Inten -- 7.0261 4.3720 2.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 2 1 -0.26 0.15 0.13 0.20 0.30 -0.09 -0.05 -0.07 0.02 3 1 -0.27 0.05 -0.08 -0.09 0.06 -0.22 0.03 -0.01 0.04 4 1 -0.20 0.16 -0.14 0.19 -0.06 0.18 -0.04 0.01 -0.05 5 6 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 -0.01 0.03 -0.05 0.01 -0.01 0.01 7 1 0.04 -0.05 0.02 0.09 -0.44 0.18 -0.03 0.07 -0.03 8 1 0.10 0.03 0.04 0.04 0.08 0.47 0.00 -0.02 -0.07 9 6 0.01 0.01 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.01 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.03 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.03 12 1 0.01 0.01 0.00 0.06 -0.05 0.16 0.03 -0.27 0.56 13 1 0.01 0.01 0.01 0.01 -0.11 -0.04 0.40 -0.47 -0.02 14 1 0.01 0.02 -0.01 -0.03 0.10 0.07 0.13 0.40 -0.10 15 6 0.02 0.12 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 16 1 -0.22 -0.35 -0.12 0.06 0.09 0.23 -0.01 -0.02 -0.06 17 1 -0.04 -0.49 0.11 -0.30 0.06 0.12 0.07 -0.02 -0.03 18 1 0.00 -0.37 -0.29 -0.07 -0.08 -0.14 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 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 -0.02 0.07 -0.02 0.00 -0.01 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1484.9187 1493.7161 1499.1032 Red. masses -- 1.0623 1.0507 1.0508 Frc consts -- 1.3801 1.3813 1.3913 IR Inten -- 5.6004 3.7566 5.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.02 0.03 0.00 -0.01 0.00 2 1 -0.09 -0.41 0.04 -0.24 -0.07 0.12 0.10 0.12 -0.05 3 1 0.03 -0.12 0.43 0.26 0.04 -0.19 -0.11 0.01 -0.02 4 1 -0.16 0.22 -0.06 -0.12 -0.28 -0.32 0.08 0.06 0.13 5 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 7 1 0.10 -0.37 0.15 0.05 -0.14 0.06 0.00 0.16 -0.06 8 1 0.02 0.06 0.41 -0.03 0.02 0.17 -0.03 -0.03 -0.18 9 6 0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.03 -0.03 11 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.04 12 1 0.06 0.02 0.03 0.12 0.02 0.08 0.38 0.07 0.26 13 1 -0.09 -0.01 -0.03 -0.14 -0.01 -0.06 -0.40 -0.04 -0.17 14 1 -0.06 0.02 0.10 -0.11 0.06 0.17 -0.32 0.20 0.52 15 6 -0.01 -0.01 0.02 -0.02 0.01 -0.03 0.00 0.00 0.01 16 1 0.04 0.07 -0.28 -0.16 -0.26 0.24 0.01 0.02 -0.15 17 1 0.17 -0.09 -0.05 0.16 0.22 -0.12 0.08 -0.08 -0.02 18 1 -0.12 0.17 0.02 0.39 -0.15 0.26 -0.06 0.08 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.02 0.00 0.01 0.04 -0.01 0.02 46 47 48 A A A Frequencies -- 1502.3101 1514.6996 1830.4317 Red. masses -- 1.0622 1.0538 1.0531 Frc consts -- 1.4125 1.4245 2.0788 IR Inten -- 1.8997 8.0687 99.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 2 1 0.20 0.29 -0.09 0.19 -0.14 -0.09 0.00 0.00 0.00 3 1 -0.20 0.05 -0.13 -0.26 -0.09 0.40 0.00 0.00 0.00 4 1 0.19 0.04 0.24 0.01 0.40 0.26 0.00 0.00 0.00 5 6 -0.04 -0.02 0.01 0.00 0.00 -0.04 -0.02 0.00 0.00 6 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 7 1 -0.01 -0.12 0.04 -0.03 0.04 -0.01 -0.02 0.00 -0.02 8 1 0.00 0.02 0.12 0.03 -0.01 -0.05 0.00 0.01 0.01 9 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.05 10 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.39 -0.08 0.92 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 -0.01 -0.06 0.01 0.00 0.02 0.02 0.00 0.01 13 1 0.09 0.01 0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 14 1 0.07 -0.05 -0.12 -0.01 0.02 0.01 0.00 0.02 0.01 15 6 -0.03 0.01 0.02 -0.01 0.02 -0.03 0.00 0.00 0.00 16 1 -0.14 -0.22 -0.32 -0.13 -0.20 0.40 0.00 -0.01 0.00 17 1 0.51 -0.04 -0.22 -0.08 0.23 -0.01 0.00 0.01 0.00 18 1 0.20 0.15 0.30 0.32 -0.27 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 49 50 51 A A A Frequencies -- 3044.5919 3045.7997 3050.2793 Red. masses -- 1.0428 1.0352 1.0361 Frc consts -- 5.6951 5.6583 5.6798 IR Inten -- 12.6966 19.2842 25.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.01 -0.02 0.01 0.00 2 1 -0.02 0.00 -0.05 0.20 0.02 0.50 0.13 0.01 0.33 3 1 0.01 0.04 0.01 -0.07 -0.41 -0.12 -0.04 -0.28 -0.08 4 1 -0.03 -0.02 0.03 0.29 0.20 -0.29 0.20 0.13 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.06 8 1 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.21 -0.31 -0.18 0.02 -0.02 -0.01 0.01 -0.01 -0.01 13 1 -0.25 -0.22 0.76 -0.02 -0.02 0.06 -0.01 -0.01 0.02 14 1 -0.28 0.08 -0.21 -0.02 0.01 -0.02 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.04 -0.01 16 1 -0.01 0.00 0.00 0.23 -0.12 0.01 -0.34 0.18 -0.01 17 1 0.01 0.00 0.01 -0.15 -0.04 -0.35 0.22 0.05 0.51 18 1 0.01 0.00 -0.01 -0.19 -0.13 0.21 0.29 0.19 -0.32 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3075.2787 3120.4330 3125.5345 Red. masses -- 1.0599 1.1019 1.1032 Frc consts -- 5.9060 6.3217 6.3499 IR Inten -- 16.6913 3.4820 13.5492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 -0.06 2 1 -0.01 0.00 -0.03 0.17 0.02 0.40 0.19 0.01 0.46 3 1 0.00 0.02 0.01 0.02 0.14 0.03 0.04 0.29 0.07 4 1 -0.02 -0.01 0.02 -0.26 -0.17 0.24 -0.20 -0.14 0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.06 0.00 -0.02 -0.01 -0.01 0.05 0.03 7 1 0.04 -0.30 -0.63 -0.01 0.05 0.12 0.02 -0.18 -0.40 8 1 -0.14 0.69 -0.06 -0.03 0.13 -0.02 0.09 -0.43 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 12 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.09 0.13 0.07 13 1 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.04 -0.03 0.10 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 0.03 15 6 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 0.01 -0.03 16 1 0.03 -0.02 0.00 -0.13 0.07 0.01 0.04 -0.02 0.00 17 1 -0.01 0.00 -0.03 -0.22 -0.06 -0.48 0.10 0.03 0.22 18 1 -0.03 -0.02 0.03 0.33 0.22 -0.35 -0.15 -0.10 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3127.2638 3129.8828 3135.0052 Red. masses -- 1.1020 1.0952 1.1032 Frc consts -- 6.3498 6.3214 6.3881 IR Inten -- 17.8777 16.2256 27.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.01 0.01 0.00 -0.04 -0.08 0.00 2 1 0.13 0.01 0.29 0.01 0.00 0.01 0.05 -0.01 0.15 3 1 0.00 0.04 0.00 -0.01 -0.10 -0.03 0.10 0.73 0.21 4 1 -0.22 -0.15 0.21 -0.08 -0.05 0.08 0.36 0.23 -0.36 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 -0.03 0.01 -0.03 -0.02 0.00 -0.02 -0.01 7 1 -0.02 0.18 0.40 -0.01 0.11 0.24 -0.01 0.07 0.15 8 1 -0.08 0.40 -0.04 -0.05 0.27 -0.03 -0.03 0.17 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.01 0.03 0.01 -0.03 -0.07 0.00 0.00 -0.01 12 1 0.14 -0.22 -0.11 -0.34 0.51 0.27 -0.02 0.03 0.02 13 1 0.06 0.06 -0.18 -0.14 -0.14 0.42 -0.01 -0.01 0.03 14 1 -0.11 0.03 -0.07 0.31 -0.08 0.20 0.03 -0.01 0.02 15 6 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.00 16 1 0.13 -0.07 -0.01 0.05 -0.03 0.00 -0.10 0.06 0.00 17 1 0.16 0.04 0.35 0.03 0.01 0.08 -0.01 0.00 -0.02 18 1 -0.21 -0.14 0.22 -0.03 -0.02 0.04 -0.03 -0.02 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3142.2429 3165.3050 3811.8789 Red. masses -- 1.1017 1.1020 1.0684 Frc consts -- 6.4092 6.5051 9.1465 IR Inten -- 21.2215 6.0321 35.4309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 0.05 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.26 -0.40 -0.23 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 -0.02 0.08 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.67 -0.17 0.48 0.00 0.00 0.00 15 6 -0.09 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.75 -0.41 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.02 0.18 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.20 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.70 0.59 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 668.350831715.618851980.90645 X 0.99948 0.02826 0.01528 Y -0.02804 0.99951 -0.01401 Z -0.01567 0.01358 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12959 0.05049 0.04372 Rotational constants (GHZ): 2.70029 1.05195 0.91107 1 imaginary frequencies ignored. Zero-point vibrational energy 483672.0 (Joules/Mol) 115.60038 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.66 134.41 203.43 297.32 321.70 (Kelvin) 349.20 359.29 397.99 434.46 480.42 490.11 577.81 594.85 661.88 742.88 876.16 907.13 1141.07 1224.23 1311.08 1316.01 1358.49 1384.84 1418.78 1450.30 1474.07 1569.47 1585.36 1736.49 1746.03 1766.87 1819.89 1838.63 1885.58 1947.85 2021.15 2024.75 2039.86 2046.05 2126.61 2132.29 2136.46 2149.12 2156.87 2161.49 2179.31 2633.58 4380.48 4382.22 4388.67 4424.63 4489.60 4496.94 4499.43 4503.20 4510.57 4520.98 4554.16 5484.44 Zero-point correction= 0.184221 (Hartree/Particle) Thermal correction to Energy= 0.194958 Thermal correction to Enthalpy= 0.195902 Thermal correction to Gibbs Free Energy= 0.148190 Sum of electronic and zero-point Energies= -461.805791 Sum of electronic and thermal Energies= -461.795054 Sum of electronic and thermal Enthalpies= -461.794110 Sum of electronic and thermal Free Energies= -461.841821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.338 39.881 100.418 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.209 Vibrational 120.561 33.919 29.262 Vibration 1 0.598 1.970 4.214 Vibration 2 0.602 1.954 3.587 Vibration 3 0.615 1.912 2.785 Vibration 4 0.641 1.830 2.073 Vibration 5 0.649 1.805 1.930 Vibration 6 0.659 1.775 1.783 Vibration 7 0.663 1.763 1.733 Vibration 8 0.678 1.717 1.554 Vibration 9 0.694 1.670 1.406 Vibration 10 0.715 1.608 1.241 Vibration 11 0.720 1.594 1.209 Vibration 12 0.767 1.467 0.957 Vibration 13 0.777 1.441 0.915 Vibration 14 0.818 1.339 0.766 Vibration 15 0.871 1.214 0.619 Vibration 16 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.687528D-68 -68.162710 -156.950439 Total V=0 0.373986D+17 16.572856 38.160410 Vib (Bot) 0.105588D-81 -81.976387 -188.757606 Vib (Bot) 1 0.303931D+01 0.482775 1.111631 Vib (Bot) 2 0.219953D+01 0.342329 0.788242 Vib (Bot) 3 0.143759D+01 0.157636 0.362971 Vib (Bot) 4 0.962413D+00 -0.016639 -0.038312 Vib (Bot) 5 0.883320D+00 -0.053882 -0.124068 Vib (Bot) 6 0.806885D+00 -0.093188 -0.214574 Vib (Bot) 7 0.781663D+00 -0.106980 -0.246332 Vib (Bot) 8 0.696277D+00 -0.157218 -0.362008 Vib (Bot) 9 0.629101D+00 -0.201280 -0.463464 Vib (Bot) 10 0.558224D+00 -0.253192 -0.582995 Vib (Bot) 11 0.544883D+00 -0.263696 -0.607184 Vib (Bot) 12 0.443293D+00 -0.353309 -0.813523 Vib (Bot) 13 0.426819D+00 -0.369756 -0.851394 Vib (Bot) 14 0.369722D+00 -0.432124 -0.995003 Vib (Bot) 15 0.313673D+00 -0.503523 -1.159404 Vib (Bot) 16 0.242942D+00 -0.614497 -1.414932 Vib (V=0) 0.574353D+03 2.759179 6.353243 Vib (V=0) 1 0.358017D+01 0.553903 1.275409 Vib (V=0) 2 0.275564D+01 0.440223 1.013650 Vib (V=0) 3 0.202206D+01 0.305795 0.704119 Vib (V=0) 4 0.158455D+01 0.199905 0.460298 Vib (V=0) 5 0.151501D+01 0.180417 0.415425 Vib (V=0) 6 0.144924D+01 0.161141 0.371042 Vib (V=0) 7 0.142790D+01 0.154698 0.356204 Vib (V=0) 8 0.135721D+01 0.132646 0.305428 Vib (V=0) 9 0.130360D+01 0.115143 0.265127 Vib (V=0) 10 0.124941D+01 0.096705 0.222671 Vib (V=0) 11 0.123953D+01 0.093255 0.214729 Vib (V=0) 12 0.116821D+01 0.067522 0.155476 Vib (V=0) 13 0.115740D+01 0.063484 0.146176 Vib (V=0) 14 0.112185D+01 0.049934 0.114977 Vib (V=0) 15 0.109025D+01 0.037525 0.086404 Vib (V=0) 16 0.105590D+01 0.023621 0.054390 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.539500D+06 5.731991 13.198397 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000011 0.000000477 0.000000597 2 1 0.000000094 0.000000386 -0.000000517 3 1 0.000000028 0.000000954 -0.000000130 4 1 0.000000067 0.000000846 0.000000155 5 6 0.000003176 0.000001908 -0.000003018 6 6 0.000000284 -0.000022070 -0.000004785 7 1 0.000000850 0.000007468 -0.000004214 8 1 -0.000000891 0.000000353 0.000004597 9 6 -0.000007076 -0.000001217 0.000017509 10 1 0.000018531 -0.000018803 -0.000022641 11 6 0.000002263 0.000000789 -0.000001788 12 1 0.000001258 -0.000000430 0.000001123 13 1 -0.000001416 -0.000000300 -0.000000239 14 1 0.000002349 -0.000000633 -0.000002142 15 6 -0.000000441 -0.000000623 0.000002957 16 1 0.000004865 0.000002134 -0.000000341 17 1 -0.000000521 0.000000233 0.000000291 18 1 -0.000000561 0.000000500 0.000000511 19 8 -0.000007558 0.000014394 0.000003450 20 8 -0.000044721 0.000025782 -0.000022520 21 8 0.000029879 -0.000009047 0.000023934 22 1 -0.000000470 -0.000003101 0.000007212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044721 RMS 0.000010532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043795 RMS 0.000006868 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35551 0.00201 0.00245 0.00326 0.00376 Eigenvalues --- 0.00529 0.00872 0.01309 0.03485 0.03729 Eigenvalues --- 0.04004 0.04373 0.04420 0.04457 0.04478 Eigenvalues --- 0.04547 0.04602 0.04891 0.05219 0.06170 Eigenvalues --- 0.07677 0.08580 0.09548 0.11313 0.12173 Eigenvalues --- 0.12339 0.12510 0.12940 0.13656 0.14179 Eigenvalues --- 0.14395 0.14752 0.15176 0.17370 0.18731 Eigenvalues --- 0.18887 0.20553 0.22031 0.24708 0.27575 Eigenvalues --- 0.28103 0.28541 0.30314 0.31778 0.33505 Eigenvalues --- 0.33775 0.33895 0.33955 0.34141 0.34279 Eigenvalues --- 0.34369 0.34493 0.34660 0.34774 0.35194 Eigenvalues --- 0.35383 0.37258 0.44703 0.47033 0.52104 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A17 R10 1 -0.67321 0.39788 0.25808 -0.15453 0.14168 A13 D47 D46 A20 D37 1 -0.13810 0.13493 -0.13130 -0.11858 0.11366 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044457 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R2 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R3 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R4 2.87976 0.00000 0.00000 -0.00002 -0.00002 2.87974 R5 2.91507 -0.00001 0.00000 -0.00005 -0.00005 2.91502 R6 2.88601 0.00000 0.00000 0.00000 0.00000 2.88601 R7 2.68504 0.00000 0.00000 0.00002 0.00002 2.68505 R8 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R9 2.05941 0.00000 0.00000 0.00001 0.00001 2.05941 R10 2.88286 0.00000 0.00000 0.00000 0.00000 2.88286 R11 2.33044 -0.00002 0.00000 0.00010 0.00010 2.33054 R12 2.84424 0.00000 0.00000 0.00000 0.00000 2.84424 R13 2.63119 -0.00002 0.00000 -0.00007 -0.00007 2.63112 R14 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R15 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R16 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R17 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R18 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R20 2.68824 0.00004 0.00000 0.00015 0.00015 2.68839 R21 1.82147 0.00001 0.00000 0.00002 0.00002 1.82149 A1 1.90054 0.00000 0.00000 0.00000 0.00000 1.90054 A2 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A3 1.92433 0.00000 0.00000 -0.00001 -0.00001 1.92432 A4 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A5 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A6 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A7 1.95687 0.00000 0.00000 0.00004 0.00004 1.95691 A8 1.93295 0.00000 0.00000 0.00001 0.00001 1.93296 A9 1.88110 -0.00001 0.00000 -0.00002 -0.00002 1.88108 A10 1.95086 -0.00001 0.00000 0.00002 0.00002 1.95088 A11 1.81437 0.00000 0.00000 -0.00008 -0.00008 1.81429 A12 1.92288 0.00000 0.00000 0.00002 0.00002 1.92290 A13 1.97853 0.00001 0.00000 0.00016 0.00016 1.97870 A14 1.92598 -0.00001 0.00000 -0.00011 -0.00011 1.92587 A15 1.81940 0.00000 0.00000 -0.00007 -0.00007 1.81933 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.95783 -0.00001 0.00000 0.00008 0.00008 1.95791 A18 1.89361 0.00001 0.00000 -0.00008 -0.00008 1.89353 A19 1.66485 0.00001 0.00000 -0.00007 -0.00007 1.66478 A20 2.06038 0.00000 0.00000 0.00002 0.00002 2.06040 A21 1.87541 -0.00001 0.00000 0.00003 0.00003 1.87544 A22 1.91128 0.00001 0.00000 0.00003 0.00003 1.91130 A23 1.90424 -0.00001 0.00000 -0.00007 -0.00007 1.90418 A24 2.01316 0.00001 0.00000 0.00003 0.00003 2.01319 A25 1.90943 0.00000 0.00000 0.00002 0.00002 1.90945 A26 1.91170 0.00000 0.00000 -0.00003 -0.00003 1.91167 A27 1.94383 0.00000 0.00000 -0.00001 -0.00001 1.94382 A28 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89709 A29 1.90265 0.00000 0.00000 0.00001 0.00001 1.90267 A30 1.89851 0.00000 0.00000 0.00001 0.00001 1.89852 A31 1.93128 -0.00001 0.00000 -0.00001 -0.00001 1.93127 A32 1.93625 0.00000 0.00000 0.00001 0.00001 1.93625 A33 1.91569 0.00000 0.00000 -0.00001 -0.00001 1.91568 A34 1.89010 0.00000 0.00000 -0.00002 -0.00002 1.89008 A35 1.89461 0.00000 0.00000 0.00002 0.00002 1.89462 A36 1.89496 0.00000 0.00000 0.00001 0.00001 1.89497 A37 1.91992 -0.00001 0.00000 -0.00003 -0.00003 1.91989 A38 1.76567 0.00001 0.00000 0.00000 0.00000 1.76567 D1 1.09978 0.00000 0.00000 0.00003 0.00003 1.09982 D2 -1.09248 0.00000 0.00000 -0.00003 -0.00003 -1.09251 D3 3.08617 0.00000 0.00000 -0.00005 -0.00005 3.08612 D4 -1.00056 0.00000 0.00000 0.00003 0.00003 -1.00052 D5 3.09037 0.00000 0.00000 -0.00004 -0.00004 3.09034 D6 0.98583 0.00000 0.00000 -0.00005 -0.00005 0.98578 D7 -3.09553 0.00000 0.00000 0.00003 0.00003 -3.09550 D8 0.99539 0.00000 0.00000 -0.00004 -0.00004 0.99535 D9 -1.10915 0.00000 0.00000 -0.00005 -0.00005 -1.10920 D10 -1.65136 0.00000 0.00000 0.00054 0.00054 -1.65082 D11 0.46788 0.00000 0.00000 0.00057 0.00057 0.46845 D12 2.49789 0.00001 0.00000 0.00039 0.00039 2.49828 D13 0.53106 0.00001 0.00000 0.00060 0.00060 0.53167 D14 2.65030 0.00000 0.00000 0.00063 0.00063 2.65094 D15 -1.60287 0.00001 0.00000 0.00045 0.00045 -1.60242 D16 2.60471 0.00001 0.00000 0.00059 0.00059 2.60529 D17 -1.55923 0.00001 0.00000 0.00062 0.00062 -1.55862 D18 0.47078 0.00001 0.00000 0.00043 0.00043 0.47121 D19 3.13090 0.00000 0.00000 -0.00005 -0.00005 3.13084 D20 1.03255 0.00000 0.00000 -0.00003 -0.00003 1.03252 D21 -1.06166 0.00000 0.00000 -0.00004 -0.00004 -1.06170 D22 0.93527 0.00000 0.00000 -0.00013 -0.00013 0.93513 D23 -1.16308 0.00000 0.00000 -0.00011 -0.00011 -1.16319 D24 3.02590 0.00000 0.00000 -0.00012 -0.00012 3.02577 D25 -1.07277 0.00000 0.00000 -0.00006 -0.00006 -1.07283 D26 3.11206 0.00000 0.00000 -0.00004 -0.00004 3.11203 D27 1.01785 0.00000 0.00000 -0.00005 -0.00005 1.01781 D28 -0.32231 0.00002 0.00000 0.00012 0.00012 -0.32219 D29 -2.33797 0.00001 0.00000 0.00012 0.00012 -2.33784 D30 1.63211 0.00000 0.00000 0.00003 0.00003 1.63214 D31 -2.46980 0.00001 0.00000 -0.00008 -0.00008 -2.46988 D32 1.79773 0.00000 0.00000 -0.00008 -0.00008 1.79765 D33 -0.51538 0.00000 0.00000 -0.00017 -0.00017 -0.51556 D34 1.73015 0.00001 0.00000 -0.00008 -0.00008 1.73007 D35 -0.28551 0.00000 0.00000 -0.00007 -0.00007 -0.28558 D36 -2.59862 0.00000 0.00000 -0.00017 -0.00017 -2.59879 D37 0.99387 0.00001 0.00000 0.00062 0.00062 0.99449 D38 -1.08391 0.00001 0.00000 0.00064 0.00064 -1.08328 D39 3.09841 0.00001 0.00000 0.00065 0.00065 3.09905 D40 -0.88338 0.00000 0.00000 0.00068 0.00068 -0.88270 D41 -2.96116 0.00000 0.00000 0.00070 0.00070 -2.96047 D42 1.22116 0.00000 0.00000 0.00071 0.00071 1.22187 D43 -3.03897 0.00000 0.00000 0.00072 0.00072 -3.03825 D44 1.16643 0.00000 0.00000 0.00074 0.00074 1.16717 D45 -0.93443 0.00000 0.00000 0.00075 0.00075 -0.93368 D46 -2.98581 0.00000 0.00000 0.00039 0.00039 -2.98542 D47 -1.20028 0.00000 0.00000 0.00030 0.00030 -1.19998 D48 0.95902 0.00000 0.00000 0.00030 0.00030 0.95933 D49 1.74026 0.00000 0.00000 -0.00072 -0.00072 1.73953 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.762909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5426 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5272 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4209 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5255 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2332 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5051 -DE/DX = 0.0 ! ! R13 R(9,20) 1.3924 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0931 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,18) 1.09 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4226 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8927 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2576 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.256 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5287 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3645 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4835 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.1202 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7498 -DE/DX = 0.0 ! ! A9 A(1,5,19) 107.7791 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7759 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.9558 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.173 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.3616 -DE/DX = 0.0 ! ! A14 A(5,6,8) 110.3505 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.2437 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1103 -DE/DX = 0.0 ! ! A17 A(7,6,9) 112.1754 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4959 -DE/DX = 0.0 ! ! A19 A(6,9,10) 95.389 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.0512 -DE/DX = 0.0 ! ! A21 A(6,9,20) 107.4529 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.508 -DE/DX = 0.0 ! ! A23 A(10,9,20) 109.105 -DE/DX = 0.0 ! ! A24 A(11,9,20) 115.3458 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.4025 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.5323 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.3731 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.696 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.014 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7766 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6541 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9387 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7609 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2947 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5529 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5731 -DE/DX = 0.0 ! ! A37 A(9,20,21) 110.0034 -DE/DX = 0.0 ! ! A38 A(20,21,22) 101.1655 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 63.0128 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -62.5943 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.8245 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -57.3276 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 177.0652 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 56.484 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.361 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 57.0318 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -63.5494 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -94.6161 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 26.8075 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 143.1186 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 30.4276 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 151.8513 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -91.8377 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 149.2388 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -89.3375 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 26.9736 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 179.3872 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 59.1606 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -60.8287 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 53.587 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -66.6396 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.3711 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -61.4653 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 178.3081 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 58.3188 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -18.4668 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -133.9556 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 93.5128 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -141.509 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 103.0022 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -29.5293 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 99.1303 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -16.3585 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -148.8901 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 56.9444 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -62.1037 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 177.5258 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -50.614 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -169.6621 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 69.9674 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -174.1203 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 66.8316 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -53.5389 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -171.0741 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) -68.7707 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 54.948 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 23:42:57 2018.