Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496731/Gau-13681.inp" -scrdir="/scratch/9496731/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13699. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r019-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M019 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.99003 -0.19199 2.16154 6 -2.15207 -0.8001 1.26603 1 -1.49858 -1.67717 1.31402 1 -3.18629 -1.16476 1.2851 6 -1.90364 0.03331 0. 6 -0.50703 0.68738 0. 1 -0.45642 1.34252 0.8786 1 -0.45642 1.34252 -0.87859 6 0.68835 -0.27649 0. 1 0.66308 -0.92665 -0.8818 1 0.66308 -0.92666 0.8818 6 2.00106 0.49123 0. 1 2.12792 1.11141 -0.89254 1 2.12792 1.11141 0.89254 6 -2.15207 -0.80009 -1.26604 1 -1.49858 -1.67716 -1.31403 1 -1.99003 -0.19198 -2.16154 1 -3.1863 -1.16475 -1.2851 8 -2.79194 1.17164 0. 1 -3.70519 0.85375 0. 8 3.08543 -0.49229 0. 8 4.2738 0.08916 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0968 estimate D2E/DX2 ! ! R4 R(2,5) 1.5359 estimate D2E/DX2 ! ! R5 R(5,6) 1.5422 estimate D2E/DX2 ! ! R6 R(5,15) 1.5359 estimate D2E/DX2 ! ! R7 R(5,19) 1.4439 estimate D2E/DX2 ! ! R8 R(6,7) 1.0971 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.5356 estimate D2E/DX2 ! ! R11 R(9,10) 1.0959 estimate D2E/DX2 ! ! R12 R(9,11) 1.0959 estimate D2E/DX2 ! ! R13 R(9,12) 1.5207 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.0942 estimate D2E/DX2 ! ! R16 R(12,21) 1.464 estimate D2E/DX2 ! ! R17 R(15,16) 1.0948 estimate D2E/DX2 ! ! R18 R(15,17) 1.0945 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7151 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0655 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.425 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.2013 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9793 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3192 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1234 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.0296 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1635 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1235 estimate D2E/DX2 ! ! A11 A(6,5,19) 102.8715 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.1635 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1596 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.1596 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.0249 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4154 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8104 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.8103 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7601 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.76 estimate D2E/DX2 ! ! A21 A(6,9,12) 110.7994 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.1545 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.6278 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.6278 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.7189 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.7189 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.4714 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.3088 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.151 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.1509 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9793 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.425 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3192 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.715 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.2013 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.0655 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7737 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7202 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.7417 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.9706 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.5777 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.5586 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.7291 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.8779 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.1323 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.5801 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.8129 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -60.212 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.0961 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.846 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.096 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 60.2119 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -62.846 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 56.942 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -56.9421 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -180.0 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.7291 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.9706 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.5801 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.5585 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.7418 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.1323 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 179.8779 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 58.5776 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.8129 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -60.7655 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -180.0 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 60.7656 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.376 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -59.3762 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 180.0 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -178.9647 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.2831 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.3408 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -62.2831 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 178.9647 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.3408 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -62.1641 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 62.164 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 180.0 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 59.7176 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -175.9543 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -58.1184 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 175.9544 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -59.7175 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 58.1184 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -180.0 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 58.6095 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -58.6095 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.990027 -0.191985 2.161539 2 6 0 -2.152072 -0.800097 1.266033 3 1 0 -1.498578 -1.677169 1.314020 4 1 0 -3.186295 -1.164760 1.285100 5 6 0 -1.903644 0.033306 0.000000 6 6 0 -0.507032 0.687379 0.000001 7 1 0 -0.456421 1.342515 0.878596 8 1 0 -0.456421 1.342517 -0.878593 9 6 0 0.688348 -0.276485 -0.000001 10 1 0 0.663080 -0.926654 -0.881803 11 1 0 0.663080 -0.926656 0.881801 12 6 0 2.001057 0.491232 0.000000 13 1 0 2.127925 1.111411 -0.892539 14 1 0 2.127925 1.111409 0.892542 15 6 0 -2.152073 -0.800092 -1.266035 16 1 0 -1.498579 -1.677164 -1.314027 17 1 0 -1.990029 -0.191977 -2.161539 18 1 0 -3.186296 -1.164755 -1.285103 19 8 0 -2.791939 1.171644 0.000002 20 1 0 -3.705188 0.853746 0.000002 21 8 0 3.085429 -0.492293 -0.000001 22 8 0 4.273799 0.089157 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094527 0.000000 3 H 1.779208 1.094812 0.000000 4 H 1.773554 1.096795 1.764026 0.000000 5 C 2.174964 1.535942 2.194642 2.175325 0.000000 6 C 2.764923 2.553738 2.881128 3.501478 1.542186 7 H 2.520433 2.759733 3.224000 3.728791 2.140190 8 H 3.734842 3.473535 3.874551 4.291878 2.140190 9 C 3.442831 3.153569 2.910535 4.177724 2.610439 10 H 4.103736 3.543204 3.171384 4.423782 2.878745 11 H 3.035860 2.844070 2.328701 3.877761 2.878745 12 C 4.589966 4.529774 4.321580 5.594856 3.931461 13 H 5.289968 5.160588 5.079036 6.177702 4.267609 14 H 4.501857 4.702311 4.594054 5.794479 4.267609 15 C 3.484870 2.532068 2.802321 2.776849 1.535941 16 H 3.811409 2.802322 2.628047 3.141083 2.194642 17 H 4.323078 3.484870 3.811408 3.775802 2.174963 18 H 3.775802 2.776849 3.141083 2.570203 2.175324 19 O 2.678580 2.428997 3.393400 2.695511 1.443912 20 H 2.950860 2.598115 3.605732 2.448488 1.979566 21 O 5.524735 5.397129 4.913624 6.437252 5.016683 22 O 6.632255 6.609495 6.177936 7.673121 6.177695 6 7 8 9 10 6 C 0.000000 7 H 1.097130 0.000000 8 H 1.097130 1.757189 0.000000 9 C 1.535567 2.168776 2.168776 0.000000 10 H 2.179872 3.082437 2.530302 1.095871 0.000000 11 H 2.179872 2.530302 3.082437 1.095872 1.763604 12 C 2.515747 2.745143 2.745143 1.520722 2.139663 13 H 2.814148 3.141524 2.594696 2.189809 2.509899 14 H 2.814148 2.594696 3.141524 2.189809 3.073723 15 C 2.553738 3.473535 2.759732 3.153569 2.844071 16 H 2.881128 3.874552 3.223999 2.910535 2.328702 17 H 2.764924 3.734841 2.520432 3.442832 3.035863 18 H 3.501478 4.291878 3.728791 4.177724 3.877762 19 O 2.335661 2.501153 2.501154 3.769546 4.137341 20 H 3.202480 3.400781 3.400781 4.536582 4.798872 21 O 3.781191 4.084502 4.084502 2.406776 2.614196 22 O 4.818113 4.971702 4.971702 3.604047 3.853147 11 12 13 14 15 11 H 0.000000 12 C 2.139664 0.000000 13 H 3.073723 1.094232 0.000000 14 H 2.509899 1.094233 1.785081 0.000000 15 C 3.543205 4.529774 4.702311 5.160588 0.000000 16 H 3.171387 4.321581 4.594054 5.079037 1.094812 17 H 4.103737 4.589967 4.501858 5.289969 1.094527 18 H 4.423783 5.594856 5.794479 6.177702 1.096795 19 O 4.137341 4.841051 5.000532 5.000532 2.428996 20 H 4.798871 5.717749 5.906626 5.906626 2.598114 21 O 2.614196 1.463962 2.070098 2.070098 5.397130 22 O 3.853147 2.308034 2.538977 2.538977 6.609496 16 17 18 19 20 16 H 0.000000 17 H 1.779208 0.000000 18 H 1.764026 1.773553 0.000000 19 O 3.393399 2.678578 2.695510 0.000000 20 H 3.605732 2.950859 2.448487 0.966997 0.000000 21 O 4.913625 5.524736 6.437253 6.108366 6.922738 22 O 6.177937 6.632257 7.673122 7.148177 8.015537 21 22 21 O 0.000000 22 O 1.322992 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.990027 -0.191985 -2.161539 2 6 0 2.152072 -0.800097 -1.266033 3 1 0 1.498578 -1.677169 -1.314020 4 1 0 3.186295 -1.164760 -1.285100 5 6 0 1.903644 0.033306 0.000000 6 6 0 0.507032 0.687379 -0.000001 7 1 0 0.456421 1.342515 -0.878596 8 1 0 0.456421 1.342517 0.878593 9 6 0 -0.688348 -0.276485 0.000001 10 1 0 -0.663080 -0.926654 0.881803 11 1 0 -0.663080 -0.926656 -0.881801 12 6 0 -2.001057 0.491232 0.000000 13 1 0 -2.127925 1.111411 0.892539 14 1 0 -2.127925 1.111409 -0.892542 15 6 0 2.152073 -0.800092 1.266035 16 1 0 1.498579 -1.677164 1.314027 17 1 0 1.990029 -0.191977 2.161539 18 1 0 3.186296 -1.164755 1.285103 19 8 0 2.791939 1.171644 -0.000002 20 1 0 3.705188 0.853746 -0.000002 21 8 0 -3.085429 -0.492293 0.000001 22 8 0 -4.273799 0.089157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9769607 0.5638510 0.5587215 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 471.4637024997 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 = 471.4493836597 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.043748845 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37239 -19.32373 -19.25721 -10.35985 -10.35527 Alpha occ. eigenvalues -- -10.30628 -10.29740 -10.28652 -10.28651 -1.29179 Alpha occ. eigenvalues -- -1.12877 -0.98896 -0.91517 -0.86090 -0.80045 Alpha occ. eigenvalues -- -0.78464 -0.72586 -0.66153 -0.61893 -0.60628 Alpha occ. eigenvalues -- -0.59092 -0.57208 -0.56647 -0.54501 -0.53201 Alpha occ. eigenvalues -- -0.51051 -0.49309 -0.47266 -0.46719 -0.45976 Alpha occ. eigenvalues -- -0.44775 -0.44594 -0.42937 -0.40951 -0.37033 Alpha occ. eigenvalues -- -0.36931 -0.36823 Alpha virt. eigenvalues -- 0.02487 0.03568 0.03676 0.03932 0.05081 Alpha virt. eigenvalues -- 0.05211 0.05823 0.05904 0.06000 0.07341 Alpha virt. eigenvalues -- 0.07903 0.08242 0.09417 0.09470 0.10552 Alpha virt. eigenvalues -- 0.10784 0.11323 0.11677 0.11727 0.12415 Alpha virt. eigenvalues -- 0.12842 0.13185 0.13639 0.13860 0.13993 Alpha virt. eigenvalues -- 0.14265 0.14845 0.15128 0.16120 0.16502 Alpha virt. eigenvalues -- 0.17403 0.17523 0.17636 0.18174 0.18575 Alpha virt. eigenvalues -- 0.19217 0.20682 0.20720 0.20767 0.21647 Alpha virt. eigenvalues -- 0.21929 0.21958 0.22824 0.23157 0.23833 Alpha virt. eigenvalues -- 0.24001 0.24808 0.24941 0.24959 0.25901 Alpha virt. eigenvalues -- 0.26434 0.26768 0.27426 0.27938 0.28198 Alpha virt. eigenvalues -- 0.28833 0.28911 0.29425 0.30267 0.30508 Alpha virt. eigenvalues -- 0.31412 0.31672 0.31904 0.32598 0.33204 Alpha virt. eigenvalues -- 0.33299 0.34406 0.34555 0.35068 0.35264 Alpha virt. eigenvalues -- 0.35551 0.35840 0.36396 0.36431 0.37644 Alpha virt. eigenvalues -- 0.37670 0.38054 0.38101 0.39197 0.39262 Alpha virt. eigenvalues -- 0.39577 0.39888 0.40293 0.40414 0.41144 Alpha virt. eigenvalues -- 0.41423 0.41550 0.42021 0.43338 0.43580 Alpha virt. eigenvalues -- 0.43987 0.44516 0.44945 0.45167 0.45170 Alpha virt. eigenvalues -- 0.46505 0.47057 0.47756 0.47899 0.48420 Alpha virt. eigenvalues -- 0.48742 0.49787 0.49906 0.50406 0.50567 Alpha virt. eigenvalues -- 0.51076 0.52226 0.52364 0.52964 0.53204 Alpha virt. eigenvalues -- 0.54165 0.54387 0.54797 0.55237 0.56016 Alpha virt. eigenvalues -- 0.56887 0.56951 0.57380 0.58130 0.58861 Alpha virt. eigenvalues -- 0.59862 0.59923 0.60256 0.60355 0.61485 Alpha virt. eigenvalues -- 0.62767 0.62824 0.63164 0.64503 0.64746 Alpha virt. eigenvalues -- 0.65639 0.66627 0.66828 0.67459 0.67581 Alpha virt. eigenvalues -- 0.68580 0.68953 0.69171 0.70467 0.71027 Alpha virt. eigenvalues -- 0.71248 0.72416 0.72540 0.73435 0.74519 Alpha virt. eigenvalues -- 0.74950 0.75214 0.76049 0.76795 0.77192 Alpha virt. eigenvalues -- 0.77869 0.78013 0.79235 0.79668 0.80207 Alpha virt. eigenvalues -- 0.81009 0.81479 0.82103 0.82187 0.82820 Alpha virt. eigenvalues -- 0.82905 0.83194 0.84504 0.84699 0.85693 Alpha virt. eigenvalues -- 0.86059 0.86073 0.88311 0.88409 0.89617 Alpha virt. eigenvalues -- 0.89802 0.89971 0.90410 0.90488 0.90860 Alpha virt. eigenvalues -- 0.91594 0.92237 0.93089 0.93201 0.93575 Alpha virt. eigenvalues -- 0.94020 0.94696 0.95004 0.95790 0.97185 Alpha virt. eigenvalues -- 0.97900 0.98221 0.99364 0.99993 1.00181 Alpha virt. eigenvalues -- 1.01552 1.01583 1.02318 1.02844 1.02852 Alpha virt. eigenvalues -- 1.03977 1.04785 1.06237 1.06426 1.06608 Alpha virt. eigenvalues -- 1.06926 1.07922 1.08641 1.08784 1.09747 Alpha virt. eigenvalues -- 1.09766 1.10397 1.10896 1.11900 1.12776 Alpha virt. eigenvalues -- 1.13386 1.13975 1.14204 1.15000 1.15244 Alpha virt. eigenvalues -- 1.15926 1.16972 1.17665 1.18717 1.18745 Alpha virt. eigenvalues -- 1.19740 1.20327 1.21680 1.22340 1.22406 Alpha virt. eigenvalues -- 1.22493 1.22687 1.23985 1.25149 1.26029 Alpha virt. eigenvalues -- 1.26751 1.27970 1.28428 1.29854 1.30014 Alpha virt. eigenvalues -- 1.31670 1.31839 1.33031 1.33218 1.33984 Alpha virt. eigenvalues -- 1.34301 1.35828 1.36914 1.37470 1.38074 Alpha virt. eigenvalues -- 1.38544 1.39383 1.40127 1.41399 1.42183 Alpha virt. eigenvalues -- 1.42602 1.42892 1.43972 1.44627 1.44962 Alpha virt. eigenvalues -- 1.45700 1.45892 1.47078 1.48075 1.48488 Alpha virt. eigenvalues -- 1.49685 1.50358 1.51127 1.52047 1.52608 Alpha virt. eigenvalues -- 1.52832 1.54448 1.54698 1.55923 1.56210 Alpha virt. eigenvalues -- 1.56676 1.57169 1.58664 1.59157 1.59350 Alpha virt. eigenvalues -- 1.59697 1.60347 1.61149 1.61478 1.62771 Alpha virt. eigenvalues -- 1.63605 1.64047 1.64176 1.64615 1.65405 Alpha virt. eigenvalues -- 1.66012 1.66106 1.66520 1.66748 1.68389 Alpha virt. eigenvalues -- 1.68531 1.69632 1.69893 1.70225 1.71260 Alpha virt. eigenvalues -- 1.72111 1.72322 1.73630 1.73843 1.75830 Alpha virt. eigenvalues -- 1.76434 1.76948 1.76990 1.79010 1.79348 Alpha virt. eigenvalues -- 1.80054 1.80923 1.82836 1.83153 1.83355 Alpha virt. eigenvalues -- 1.83972 1.85176 1.85292 1.87309 1.88461 Alpha virt. eigenvalues -- 1.88617 1.89784 1.90539 1.90880 1.92115 Alpha virt. eigenvalues -- 1.92284 1.93067 1.93709 1.94992 1.95735 Alpha virt. eigenvalues -- 1.96391 1.98134 1.99328 1.99811 2.00788 Alpha virt. eigenvalues -- 2.01156 2.02128 2.02278 2.03686 2.05083 Alpha virt. eigenvalues -- 2.06463 2.07002 2.07251 2.07620 2.09113 Alpha virt. eigenvalues -- 2.09202 2.10368 2.10857 2.12474 2.12915 Alpha virt. eigenvalues -- 2.13992 2.14027 2.15545 2.16432 2.17255 Alpha virt. eigenvalues -- 2.18276 2.18305 2.19783 2.20688 2.22061 Alpha virt. eigenvalues -- 2.22229 2.22510 2.25706 2.26500 2.26709 Alpha virt. eigenvalues -- 2.27463 2.30169 2.30755 2.32205 2.32447 Alpha virt. eigenvalues -- 2.33077 2.34128 2.34995 2.36519 2.37005 Alpha virt. eigenvalues -- 2.38995 2.39347 2.40941 2.41508 2.43415 Alpha virt. eigenvalues -- 2.44174 2.45089 2.46062 2.47865 2.51559 Alpha virt. eigenvalues -- 2.54727 2.56020 2.56362 2.57669 2.59143 Alpha virt. eigenvalues -- 2.61152 2.62761 2.64291 2.65646 2.67385 Alpha virt. eigenvalues -- 2.68045 2.68558 2.72139 2.72489 2.72954 Alpha virt. eigenvalues -- 2.77210 2.78797 2.81911 2.82196 2.84813 Alpha virt. eigenvalues -- 2.87934 2.91425 2.92221 2.93474 2.97423 Alpha virt. eigenvalues -- 3.00913 3.02311 3.02576 3.03414 3.04432 Alpha virt. eigenvalues -- 3.05791 3.07722 3.09680 3.18412 3.18980 Alpha virt. eigenvalues -- 3.20345 3.21857 3.24062 3.25068 3.27618 Alpha virt. eigenvalues -- 3.28587 3.30637 3.32073 3.33649 3.34458 Alpha virt. eigenvalues -- 3.34510 3.36652 3.36747 3.38076 3.38516 Alpha virt. eigenvalues -- 3.42255 3.42460 3.45071 3.46190 3.47120 Alpha virt. eigenvalues -- 3.48290 3.49573 3.49596 3.51360 3.51967 Alpha virt. eigenvalues -- 3.53297 3.53872 3.54646 3.54982 3.57282 Alpha virt. eigenvalues -- 3.58877 3.60058 3.60490 3.60982 3.62148 Alpha virt. eigenvalues -- 3.62416 3.64979 3.66214 3.68083 3.68912 Alpha virt. eigenvalues -- 3.68969 3.70709 3.71354 3.72785 3.73265 Alpha virt. eigenvalues -- 3.73409 3.75403 3.76200 3.77071 3.79360 Alpha virt. eigenvalues -- 3.79571 3.81289 3.82005 3.83206 3.83303 Alpha virt. eigenvalues -- 3.83770 3.83795 3.87275 3.87742 3.89379 Alpha virt. eigenvalues -- 3.89512 3.91051 3.93057 3.93068 3.94009 Alpha virt. eigenvalues -- 3.94970 3.96077 3.98187 3.99493 4.00828 Alpha virt. eigenvalues -- 4.00833 4.01732 4.03157 4.04630 4.05611 Alpha virt. eigenvalues -- 4.06178 4.08371 4.08627 4.09419 4.11599 Alpha virt. eigenvalues -- 4.11607 4.14373 4.15178 4.16683 4.17390 Alpha virt. eigenvalues -- 4.18014 4.18921 4.20363 4.21675 4.23166 Alpha virt. eigenvalues -- 4.25031 4.25846 4.26278 4.29801 4.33619 Alpha virt. eigenvalues -- 4.33974 4.36517 4.36931 4.37039 4.39686 Alpha virt. eigenvalues -- 4.39794 4.41117 4.43003 4.44728 4.46445 Alpha virt. eigenvalues -- 4.47627 4.48870 4.49971 4.52466 4.53083 Alpha virt. eigenvalues -- 4.54409 4.54548 4.56749 4.57368 4.58740 Alpha virt. eigenvalues -- 4.60048 4.61840 4.62775 4.62802 4.64069 Alpha virt. eigenvalues -- 4.65394 4.66254 4.67813 4.70324 4.70399 Alpha virt. eigenvalues -- 4.71326 4.72285 4.74782 4.75840 4.76419 Alpha virt. eigenvalues -- 4.79827 4.80569 4.81618 4.83860 4.86042 Alpha virt. eigenvalues -- 4.87662 4.87768 4.88214 4.91816 4.92834 Alpha virt. eigenvalues -- 4.94882 4.95830 4.97359 4.97667 4.99090 Alpha virt. eigenvalues -- 4.99885 5.03401 5.04651 5.07465 5.10020 Alpha virt. eigenvalues -- 5.10485 5.11506 5.12927 5.13652 5.14119 Alpha virt. eigenvalues -- 5.14426 5.16047 5.18670 5.18881 5.19429 Alpha virt. eigenvalues -- 5.21960 5.24345 5.26021 5.26360 5.28354 Alpha virt. eigenvalues -- 5.30043 5.30298 5.31447 5.32589 5.36472 Alpha virt. eigenvalues -- 5.38500 5.39474 5.41551 5.42688 5.42874 Alpha virt. eigenvalues -- 5.43934 5.45796 5.46859 5.49314 5.51157 Alpha virt. eigenvalues -- 5.51837 5.56638 5.57322 5.60145 5.61257 Alpha virt. eigenvalues -- 5.61583 5.65729 5.66842 5.72364 5.74896 Alpha virt. eigenvalues -- 5.79583 5.79792 5.83558 5.85579 5.88236 Alpha virt. eigenvalues -- 5.89622 5.93085 5.93374 5.94127 5.96399 Alpha virt. eigenvalues -- 5.96584 5.98271 5.98273 6.04767 6.07450 Alpha virt. eigenvalues -- 6.08066 6.12697 6.17439 6.19081 6.20955 Alpha virt. eigenvalues -- 6.23713 6.30569 6.36543 6.38226 6.43958 Alpha virt. eigenvalues -- 6.45391 6.51070 6.55404 6.57127 6.58628 Alpha virt. eigenvalues -- 6.59616 6.62281 6.64650 6.65756 6.66937 Alpha virt. eigenvalues -- 6.70460 6.70617 6.71165 6.75948 6.76952 Alpha virt. eigenvalues -- 6.78239 6.84829 6.89414 6.92956 7.02553 Alpha virt. eigenvalues -- 7.04179 7.10159 7.13414 7.14527 7.19824 Alpha virt. eigenvalues -- 7.21774 7.24807 7.29888 7.33478 7.41706 Alpha virt. eigenvalues -- 7.53960 7.64762 7.74468 7.90547 7.93804 Alpha virt. eigenvalues -- 8.23142 8.28052 12.95778 14.24657 16.24041 Alpha virt. eigenvalues -- 17.19009 17.36727 17.57298 17.65551 18.23217 Alpha virt. eigenvalues -- 19.30751 Beta occ. eigenvalues -- -19.36371 -19.30670 -19.25721 -10.35985 -10.35563 Beta occ. eigenvalues -- -10.30629 -10.29741 -10.28652 -10.28651 -1.26326 Beta occ. eigenvalues -- -1.12878 -0.96124 -0.91009 -0.85418 -0.80045 Beta occ. eigenvalues -- -0.77845 -0.72289 -0.66072 -0.59795 -0.59287 Beta occ. eigenvalues -- -0.58954 -0.56646 -0.55187 -0.53988 -0.51420 Beta occ. eigenvalues -- -0.51046 -0.47824 -0.46964 -0.45893 -0.45339 Beta occ. eigenvalues -- -0.44575 -0.43953 -0.42617 -0.40907 -0.36848 Beta occ. eigenvalues -- -0.35091 Beta virt. eigenvalues -- -0.03461 0.02487 0.03582 0.03721 0.03926 Beta virt. eigenvalues -- 0.05163 0.05228 0.05824 0.05899 0.06045 Beta virt. eigenvalues -- 0.07462 0.07932 0.08255 0.09420 0.09503 Beta virt. eigenvalues -- 0.10600 0.10783 0.11387 0.11679 0.11741 Beta virt. eigenvalues -- 0.12453 0.12867 0.13364 0.13657 0.13913 Beta virt. eigenvalues -- 0.14074 0.14321 0.14845 0.15144 0.16326 Beta virt. eigenvalues -- 0.16628 0.17439 0.17528 0.17661 0.18239 Beta virt. eigenvalues -- 0.18629 0.19497 0.20692 0.20922 0.21041 Beta virt. eigenvalues -- 0.21843 0.21958 0.22228 0.22875 0.23481 Beta virt. eigenvalues -- 0.23970 0.24092 0.24937 0.24957 0.25163 Beta virt. eigenvalues -- 0.25969 0.26553 0.26864 0.27447 0.27930 Beta virt. eigenvalues -- 0.28188 0.28892 0.28932 0.29489 0.30351 Beta virt. eigenvalues -- 0.30624 0.31469 0.31676 0.31914 0.32672 Beta virt. eigenvalues -- 0.33219 0.33342 0.34470 0.34569 0.35075 Beta virt. eigenvalues -- 0.35331 0.35624 0.35876 0.36441 0.36447 Beta virt. eigenvalues -- 0.37651 0.37683 0.38097 0.38170 0.39213 Beta virt. eigenvalues -- 0.39273 0.39632 0.39916 0.40305 0.40420 Beta virt. eigenvalues -- 0.41165 0.41421 0.41555 0.42035 0.43350 Beta virt. eigenvalues -- 0.43588 0.44025 0.44525 0.44978 0.45167 Beta virt. eigenvalues -- 0.45285 0.46514 0.47197 0.47753 0.47921 Beta virt. eigenvalues -- 0.48415 0.48779 0.49800 0.49931 0.50430 Beta virt. eigenvalues -- 0.50574 0.51079 0.52237 0.52372 0.52979 Beta virt. eigenvalues -- 0.53218 0.54172 0.54387 0.54798 0.55343 Beta virt. eigenvalues -- 0.56023 0.56913 0.57034 0.57392 0.58149 Beta virt. eigenvalues -- 0.58897 0.59865 0.60043 0.60293 0.60367 Beta virt. eigenvalues -- 0.61486 0.62796 0.62855 0.63179 0.64637 Beta virt. eigenvalues -- 0.64988 0.65653 0.66687 0.66820 0.67503 Beta virt. eigenvalues -- 0.67718 0.68636 0.68995 0.69223 0.70479 Beta virt. eigenvalues -- 0.71058 0.71361 0.72455 0.72659 0.73499 Beta virt. eigenvalues -- 0.74527 0.75095 0.75243 0.76079 0.76811 Beta virt. eigenvalues -- 0.77227 0.78072 0.78504 0.79277 0.79740 Beta virt. eigenvalues -- 0.80218 0.81028 0.81841 0.82231 0.82266 Beta virt. eigenvalues -- 0.82922 0.82961 0.83327 0.84524 0.84831 Beta virt. eigenvalues -- 0.85741 0.86117 0.86201 0.88338 0.88431 Beta virt. eigenvalues -- 0.89629 0.89864 0.89975 0.90535 0.90557 Beta virt. eigenvalues -- 0.90906 0.91664 0.92278 0.93139 0.93346 Beta virt. eigenvalues -- 0.93577 0.94057 0.94725 0.95019 0.95800 Beta virt. eigenvalues -- 0.97210 0.98051 0.98255 0.99375 1.00028 Beta virt. eigenvalues -- 1.00271 1.01576 1.01612 1.02411 1.02886 Beta virt. eigenvalues -- 1.02990 1.04008 1.04869 1.06301 1.06493 Beta virt. eigenvalues -- 1.06667 1.06943 1.07943 1.08750 1.08802 Beta virt. eigenvalues -- 1.09828 1.09868 1.10573 1.10944 1.11923 Beta virt. eigenvalues -- 1.12779 1.13404 1.14223 1.14303 1.15000 Beta virt. eigenvalues -- 1.15245 1.15947 1.16971 1.17802 1.18721 Beta virt. eigenvalues -- 1.18814 1.19871 1.20335 1.21691 1.22413 Beta virt. eigenvalues -- 1.22504 1.22703 1.22779 1.24023 1.25190 Beta virt. eigenvalues -- 1.26035 1.26761 1.28016 1.28502 1.29888 Beta virt. eigenvalues -- 1.30151 1.31686 1.31915 1.33236 1.33247 Beta virt. eigenvalues -- 1.34004 1.34663 1.35844 1.37059 1.37508 Beta virt. eigenvalues -- 1.38117 1.38542 1.39708 1.40169 1.41428 Beta virt. eigenvalues -- 1.42262 1.42613 1.43182 1.44124 1.44708 Beta virt. eigenvalues -- 1.44981 1.45736 1.45939 1.47084 1.48125 Beta virt. eigenvalues -- 1.48625 1.49704 1.50416 1.51167 1.52067 Beta virt. eigenvalues -- 1.52637 1.52959 1.54472 1.54760 1.56024 Beta virt. eigenvalues -- 1.56226 1.56725 1.57189 1.58672 1.59210 Beta virt. eigenvalues -- 1.59385 1.59713 1.60356 1.61193 1.61529 Beta virt. eigenvalues -- 1.62819 1.63632 1.64090 1.64328 1.64627 Beta virt. eigenvalues -- 1.65447 1.66046 1.66214 1.66594 1.66793 Beta virt. eigenvalues -- 1.68497 1.68545 1.69647 1.69933 1.70272 Beta virt. eigenvalues -- 1.71293 1.72224 1.72464 1.73663 1.73891 Beta virt. eigenvalues -- 1.75894 1.76471 1.76999 1.77018 1.79035 Beta virt. eigenvalues -- 1.79361 1.80067 1.80959 1.82984 1.83263 Beta virt. eigenvalues -- 1.83410 1.84006 1.85182 1.85307 1.87333 Beta virt. eigenvalues -- 1.88573 1.88665 1.89959 1.90549 1.90910 Beta virt. eigenvalues -- 1.92139 1.92294 1.93134 1.93770 1.95093 Beta virt. eigenvalues -- 1.95865 1.96532 1.98202 1.99621 1.99946 Beta virt. eigenvalues -- 2.00948 2.01431 2.02262 2.02918 2.03864 Beta virt. eigenvalues -- 2.05170 2.06565 2.07449 2.07661 2.07900 Beta virt. eigenvalues -- 2.09870 2.09923 2.10879 2.11093 2.12617 Beta virt. eigenvalues -- 2.13409 2.14396 2.14641 2.15688 2.16783 Beta virt. eigenvalues -- 2.17276 2.18482 2.18525 2.20117 2.21388 Beta virt. eigenvalues -- 2.22139 2.22597 2.22753 2.25846 2.26837 Beta virt. eigenvalues -- 2.26914 2.28006 2.30273 2.30928 2.32444 Beta virt. eigenvalues -- 2.32606 2.33312 2.34311 2.35041 2.36751 Beta virt. eigenvalues -- 2.37074 2.39317 2.39566 2.41133 2.41745 Beta virt. eigenvalues -- 2.43511 2.44408 2.45226 2.46326 2.48161 Beta virt. eigenvalues -- 2.51767 2.54758 2.56040 2.56562 2.57767 Beta virt. eigenvalues -- 2.59224 2.61452 2.62964 2.64612 2.65777 Beta virt. eigenvalues -- 2.67721 2.68417 2.68629 2.72323 2.72843 Beta virt. eigenvalues -- 2.73262 2.77491 2.78995 2.82007 2.82908 Beta virt. eigenvalues -- 2.84979 2.88062 2.91511 2.92344 2.93736 Beta virt. eigenvalues -- 2.97484 3.01065 3.02586 3.02735 3.03533 Beta virt. eigenvalues -- 3.04505 3.06235 3.07917 3.09744 3.18459 Beta virt. eigenvalues -- 3.19218 3.22123 3.22463 3.24088 3.25080 Beta virt. eigenvalues -- 3.27954 3.28705 3.30655 3.32204 3.33679 Beta virt. eigenvalues -- 3.34621 3.34758 3.36699 3.36792 3.38179 Beta virt. eigenvalues -- 3.38553 3.42287 3.42535 3.45082 3.46239 Beta virt. eigenvalues -- 3.47180 3.48354 3.49599 3.49631 3.51393 Beta virt. eigenvalues -- 3.52022 3.53358 3.53976 3.54660 3.54996 Beta virt. eigenvalues -- 3.57299 3.58903 3.60115 3.60514 3.61021 Beta virt. eigenvalues -- 3.62157 3.62440 3.65002 3.66223 3.68192 Beta virt. eigenvalues -- 3.68972 3.68996 3.70752 3.71437 3.72865 Beta virt. eigenvalues -- 3.73298 3.73475 3.75431 3.76215 3.77085 Beta virt. eigenvalues -- 3.79451 3.79588 3.81354 3.82019 3.83237 Beta virt. eigenvalues -- 3.83322 3.83779 3.83827 3.87336 3.87795 Beta virt. eigenvalues -- 3.89428 3.89576 3.91058 3.93118 3.93145 Beta virt. eigenvalues -- 3.94065 3.95006 3.96115 3.98221 3.99515 Beta virt. eigenvalues -- 4.00851 4.01246 4.01739 4.03317 4.04664 Beta virt. eigenvalues -- 4.05627 4.06207 4.08395 4.08655 4.09491 Beta virt. eigenvalues -- 4.11673 4.12251 4.14456 4.16438 4.16725 Beta virt. eigenvalues -- 4.17506 4.18078 4.18985 4.20445 4.21882 Beta virt. eigenvalues -- 4.23528 4.25058 4.25851 4.26418 4.30191 Beta virt. eigenvalues -- 4.33710 4.34250 4.37010 4.37202 4.37834 Beta virt. eigenvalues -- 4.39779 4.40713 4.41195 4.43817 4.44979 Beta virt. eigenvalues -- 4.46489 4.47721 4.49612 4.50061 4.52585 Beta virt. eigenvalues -- 4.53686 4.54620 4.54632 4.56781 4.57459 Beta virt. eigenvalues -- 4.59456 4.60156 4.62054 4.62800 4.62815 Beta virt. eigenvalues -- 4.64356 4.65476 4.66376 4.67884 4.70520 Beta virt. eigenvalues -- 4.70669 4.71456 4.72417 4.74807 4.75883 Beta virt. eigenvalues -- 4.76550 4.79870 4.80588 4.81681 4.83872 Beta virt. eigenvalues -- 4.86093 4.87684 4.87797 4.88297 4.91848 Beta virt. eigenvalues -- 4.92978 4.95000 4.95981 4.97418 4.97835 Beta virt. eigenvalues -- 4.99156 4.99916 5.03445 5.04675 5.07580 Beta virt. eigenvalues -- 5.10046 5.10579 5.11530 5.12962 5.13700 Beta virt. eigenvalues -- 5.14160 5.14477 5.16064 5.18678 5.18932 Beta virt. eigenvalues -- 5.19454 5.22096 5.24386 5.26029 5.26401 Beta virt. eigenvalues -- 5.28388 5.30109 5.30303 5.31454 5.32608 Beta virt. eigenvalues -- 5.36482 5.38515 5.39564 5.41567 5.42714 Beta virt. eigenvalues -- 5.42891 5.43943 5.45820 5.46877 5.49349 Beta virt. eigenvalues -- 5.51215 5.52061 5.56650 5.57369 5.60175 Beta virt. eigenvalues -- 5.61401 5.61716 5.66267 5.66885 5.72507 Beta virt. eigenvalues -- 5.74954 5.79794 5.79812 5.84782 5.85618 Beta virt. eigenvalues -- 5.88330 5.89634 5.93100 5.93399 5.94184 Beta virt. eigenvalues -- 5.96958 5.97051 5.98738 6.00094 6.04839 Beta virt. eigenvalues -- 6.07517 6.08275 6.12842 6.21587 6.22307 Beta virt. eigenvalues -- 6.23363 6.25196 6.31034 6.36721 6.40531 Beta virt. eigenvalues -- 6.45918 6.46959 6.51133 6.56162 6.58435 Beta virt. eigenvalues -- 6.59213 6.61092 6.62360 6.64711 6.66985 Beta virt. eigenvalues -- 6.67909 6.70500 6.70995 6.76846 6.76917 Beta virt. eigenvalues -- 6.77900 6.81335 6.86664 6.94142 6.95128 Beta virt. eigenvalues -- 7.02568 7.04201 7.14067 7.14432 7.15375 Beta virt. eigenvalues -- 7.20760 7.23404 7.26166 7.31229 7.33526 Beta virt. eigenvalues -- 7.44899 7.53970 7.64762 7.75506 7.91690 Beta virt. eigenvalues -- 7.93862 8.24111 8.28067 12.98811 14.26081 Beta virt. eigenvalues -- 16.24043 17.19005 17.36726 17.57298 17.65545 Beta virt. eigenvalues -- 18.23209 19.30751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409391 0.465013 -0.016172 -0.003034 -0.064821 -0.036659 2 C 0.465013 6.458130 0.328325 0.440837 -0.143635 -0.056375 3 H -0.016172 0.328325 0.375651 -0.013108 0.022481 0.010580 4 H -0.003034 0.440837 -0.013108 0.418681 -0.083051 0.005329 5 C -0.064821 -0.143635 0.022481 -0.083051 5.683341 -0.409852 6 C -0.036659 -0.056375 0.010580 0.005329 -0.409852 6.199163 7 H -0.022485 -0.050379 -0.000193 0.000196 -0.061834 0.420890 8 H 0.002734 0.021094 0.001288 0.001332 -0.061833 0.420890 9 C -0.005939 -0.040524 -0.002007 -0.003176 0.107997 -0.004051 10 H 0.000701 0.008595 -0.001816 -0.003070 0.021398 -0.010835 11 H -0.000396 -0.023203 -0.030102 0.007701 0.021397 -0.010835 12 C 0.001668 -0.005776 0.005340 -0.001278 -0.044461 -0.032092 13 H 0.000031 -0.008710 -0.002233 -0.000188 -0.002139 -0.025766 14 H 0.000651 0.013176 0.002754 0.000084 -0.002139 -0.025766 15 C -0.001374 -0.011870 -0.035129 -0.009061 -0.143636 -0.056376 16 H -0.001693 -0.035129 -0.000161 0.003878 0.022481 0.010581 17 H 0.000665 -0.001374 -0.001693 -0.002117 -0.064821 -0.036660 18 H -0.002117 -0.009061 0.003878 -0.018910 -0.083051 0.005329 19 O 0.021252 0.040608 0.003100 0.002603 -0.521227 0.042459 20 H 0.010005 0.004723 -0.004310 0.001248 -0.002046 -0.008724 21 O -0.000051 0.001205 0.000427 -0.000011 -0.004298 -0.009812 22 O 0.000002 -0.000173 0.000029 -0.000007 0.002331 0.011086 7 8 9 10 11 12 1 H -0.022485 0.002734 -0.005939 0.000701 -0.000396 0.001668 2 C -0.050379 0.021094 -0.040524 0.008595 -0.023203 -0.005776 3 H -0.000193 0.001288 -0.002007 -0.001816 -0.030102 0.005340 4 H 0.000196 0.001332 -0.003176 -0.003070 0.007701 -0.001278 5 C -0.061834 -0.061833 0.107997 0.021398 0.021397 -0.044461 6 C 0.420890 0.420890 -0.004051 -0.010835 -0.010835 -0.032092 7 H 0.451534 0.001152 -0.013980 0.005722 -0.003860 -0.042872 8 H 0.001152 0.451533 -0.013979 -0.003860 0.005721 -0.042872 9 C -0.013980 -0.013979 5.828035 0.402290 0.402291 -0.271783 10 H 0.005722 -0.003860 0.402290 0.590811 -0.036751 -0.102885 11 H -0.003860 0.005721 0.402291 -0.036751 0.590810 -0.102885 12 C -0.042872 -0.042872 -0.271783 -0.102885 -0.102885 6.352279 13 H -0.013207 0.000948 -0.034589 -0.078869 0.050094 0.355800 14 H 0.000948 -0.013207 -0.034590 0.050094 -0.078869 0.355801 15 C 0.021094 -0.050379 -0.040524 -0.023203 0.008595 -0.005776 16 H 0.001288 -0.000193 -0.002007 -0.030102 -0.001816 0.005340 17 H 0.002734 -0.022485 -0.005939 -0.000396 0.000701 0.001668 18 H 0.001332 0.000196 -0.003176 0.007701 -0.003070 -0.001278 19 O 0.010901 0.010900 0.014372 -0.000678 -0.000678 -0.011134 20 H -0.005677 -0.005677 -0.004693 0.000390 0.000390 0.003278 21 O 0.002954 0.002954 -0.097980 -0.013188 -0.013188 0.092351 22 O 0.001873 0.001873 -0.023517 -0.000561 -0.000561 -0.126412 13 14 15 16 17 18 1 H 0.000031 0.000651 -0.001374 -0.001693 0.000665 -0.002117 2 C -0.008710 0.013176 -0.011870 -0.035129 -0.001374 -0.009061 3 H -0.002233 0.002754 -0.035129 -0.000161 -0.001693 0.003878 4 H -0.000188 0.000084 -0.009061 0.003878 -0.002117 -0.018910 5 C -0.002139 -0.002139 -0.143636 0.022481 -0.064821 -0.083051 6 C -0.025766 -0.025766 -0.056376 0.010581 -0.036660 0.005329 7 H -0.013207 0.000948 0.021094 0.001288 0.002734 0.001332 8 H 0.000948 -0.013207 -0.050379 -0.000193 -0.022485 0.000196 9 C -0.034589 -0.034590 -0.040524 -0.002007 -0.005939 -0.003176 10 H -0.078869 0.050094 -0.023203 -0.030102 -0.000396 0.007701 11 H 0.050094 -0.078869 0.008595 -0.001816 0.000701 -0.003070 12 C 0.355800 0.355801 -0.005776 0.005340 0.001668 -0.001278 13 H 0.732339 -0.267798 0.013176 0.002754 0.000651 0.000084 14 H -0.267798 0.732338 -0.008710 -0.002233 0.000031 -0.000188 15 C 0.013176 -0.008710 6.458133 0.328325 0.465014 0.440837 16 H 0.002754 -0.002233 0.328325 0.375651 -0.016172 -0.013108 17 H 0.000651 0.000031 0.465014 -0.016172 0.409391 -0.003034 18 H 0.000084 -0.000188 0.440837 -0.013108 -0.003034 0.418680 19 O -0.000720 -0.000720 0.040608 0.003100 0.021252 0.002603 20 H 0.000266 0.000266 0.004723 -0.004310 0.010005 0.001248 21 O 0.016251 0.016251 0.001205 0.000427 -0.000051 -0.000011 22 O 0.033545 0.033545 -0.000173 0.000029 0.000002 -0.000007 19 20 21 22 1 H 0.021252 0.010005 -0.000051 0.000002 2 C 0.040608 0.004723 0.001205 -0.000173 3 H 0.003100 -0.004310 0.000427 0.000029 4 H 0.002603 0.001248 -0.000011 -0.000007 5 C -0.521227 -0.002046 -0.004298 0.002331 6 C 0.042459 -0.008724 -0.009812 0.011086 7 H 0.010901 -0.005677 0.002954 0.001873 8 H 0.010900 -0.005677 0.002954 0.001873 9 C 0.014372 -0.004693 -0.097980 -0.023517 10 H -0.000678 0.000390 -0.013188 -0.000561 11 H -0.000678 0.000390 -0.013188 -0.000561 12 C -0.011134 0.003278 0.092351 -0.126412 13 H -0.000720 0.000266 0.016251 0.033545 14 H -0.000720 0.000266 0.016251 0.033545 15 C 0.040608 0.004723 0.001205 -0.000173 16 H 0.003100 -0.004310 0.000427 0.000029 17 H 0.021252 0.010005 -0.000051 0.000002 18 H 0.002603 0.001248 -0.000011 -0.000007 19 O 9.004133 0.178082 0.000294 0.000056 20 H 0.178082 0.675628 -0.000009 -0.000010 21 O 0.000294 -0.000009 8.390008 -0.221647 22 O 0.000056 -0.000010 -0.221647 8.670974 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000828 -0.000274 0.001608 -0.002130 -0.000293 0.000834 2 C -0.000274 -0.002238 -0.000380 0.000878 0.000654 0.000315 3 H 0.001608 -0.000380 0.007298 -0.005777 -0.001170 0.002528 4 H -0.002130 0.000878 -0.005777 0.010054 -0.001443 -0.002034 5 C -0.000293 0.000654 -0.001170 -0.001443 0.000071 -0.003467 6 C 0.000834 0.000315 0.002528 -0.002034 -0.003467 0.014254 7 H 0.000226 0.000077 0.001070 0.000041 -0.003246 0.002640 8 H -0.000054 0.000030 -0.000241 -0.000025 -0.003246 0.002640 9 C -0.000418 0.000259 -0.002855 0.001294 0.008826 -0.016096 10 H -0.000054 -0.002795 -0.001144 0.000286 -0.002641 0.002827 11 H 0.000214 0.003536 0.001955 -0.000520 -0.002641 0.002827 12 C -0.000170 -0.000911 -0.001233 0.000019 0.009253 -0.004441 13 H -0.000027 0.000724 0.000100 0.000067 0.000249 -0.001430 14 H 0.000044 -0.000985 -0.000123 -0.000104 0.000249 -0.001430 15 C -0.000237 0.001889 -0.000423 -0.000225 0.000654 0.000315 16 H -0.000301 -0.000423 -0.002340 0.001418 -0.001170 0.002528 17 H -0.000066 -0.000237 -0.000301 0.000276 -0.000293 0.000834 18 H 0.000276 -0.000225 0.001418 -0.002164 -0.001443 -0.002034 19 O -0.000036 0.000098 -0.000069 0.000033 0.001010 -0.000666 20 H -0.000007 -0.000023 -0.000019 0.000017 0.000049 0.000022 21 O 0.000050 0.000131 0.000131 -0.000017 -0.000508 -0.001962 22 O -0.000014 -0.000114 -0.000042 -0.000002 0.000006 0.001315 7 8 9 10 11 12 1 H 0.000226 -0.000054 -0.000418 -0.000054 0.000214 -0.000170 2 C 0.000077 0.000030 0.000259 -0.002795 0.003536 -0.000911 3 H 0.001070 -0.000241 -0.002855 -0.001144 0.001955 -0.001233 4 H 0.000041 -0.000025 0.001294 0.000286 -0.000520 0.000019 5 C -0.003246 -0.003246 0.008826 -0.002641 -0.002641 0.009253 6 C 0.002640 0.002640 -0.016096 0.002827 0.002827 -0.004441 7 H 0.007534 -0.006386 -0.000595 -0.004779 0.005172 0.000714 8 H -0.006386 0.007534 -0.000595 0.005172 -0.004779 0.000714 9 C -0.000595 -0.000595 0.048028 -0.001400 -0.001400 -0.019824 10 H -0.004779 0.005172 -0.001400 -0.006480 0.006860 -0.005365 11 H 0.005172 -0.004779 -0.001400 0.006860 -0.006480 -0.005365 12 C 0.000714 0.000714 -0.019824 -0.005365 -0.005365 0.002616 13 H 0.003579 -0.005646 -0.011703 0.006205 -0.004137 0.008564 14 H -0.005646 0.003579 -0.011703 -0.004137 0.006205 0.008565 15 C 0.000030 0.000077 0.000259 0.003536 -0.002795 -0.000911 16 H -0.000241 0.001070 -0.002855 0.001955 -0.001144 -0.001233 17 H -0.000054 0.000226 -0.000418 0.000214 -0.000054 -0.000170 18 H -0.000025 0.000041 0.001294 -0.000520 0.000286 0.000019 19 O 0.000100 0.000100 0.000003 -0.000005 -0.000005 -0.000235 20 H -0.000016 -0.000016 -0.000053 0.000004 0.000004 0.000041 21 O 0.000097 0.000097 0.024934 0.002742 0.002742 -0.015194 22 O -0.000097 -0.000097 -0.011487 0.000395 0.000395 0.001446 13 14 15 16 17 18 1 H -0.000027 0.000044 -0.000237 -0.000301 -0.000066 0.000276 2 C 0.000724 -0.000985 0.001889 -0.000423 -0.000237 -0.000225 3 H 0.000100 -0.000123 -0.000423 -0.002340 -0.000301 0.001418 4 H 0.000067 -0.000104 -0.000225 0.001418 0.000276 -0.002164 5 C 0.000249 0.000249 0.000654 -0.001170 -0.000293 -0.001443 6 C -0.001430 -0.001430 0.000315 0.002528 0.000834 -0.002034 7 H 0.003579 -0.005646 0.000030 -0.000241 -0.000054 -0.000025 8 H -0.005646 0.003579 0.000077 0.001070 0.000226 0.000041 9 C -0.011703 -0.011703 0.000259 -0.002855 -0.000418 0.001294 10 H 0.006205 -0.004137 0.003536 0.001955 0.000214 -0.000520 11 H -0.004137 0.006205 -0.002795 -0.001144 -0.000054 0.000286 12 C 0.008564 0.008565 -0.000911 -0.001233 -0.000170 0.000019 13 H 0.033480 -0.015707 -0.000985 -0.000123 0.000044 -0.000104 14 H -0.015707 0.033480 0.000724 0.000100 -0.000027 0.000067 15 C -0.000985 0.000724 -0.002238 -0.000380 -0.000274 0.000878 16 H -0.000123 0.000100 -0.000380 0.007298 0.001609 -0.005777 17 H 0.000044 -0.000027 -0.000274 0.001609 0.000828 -0.002130 18 H -0.000104 0.000067 0.000878 -0.005777 -0.002130 0.010054 19 O -0.000012 -0.000012 0.000098 -0.000069 -0.000036 0.000033 20 H 0.000004 0.000004 -0.000023 -0.000019 -0.000007 0.000017 21 O -0.011880 -0.011880 0.000131 0.000131 0.000050 -0.000017 22 O 0.008154 0.008154 -0.000114 -0.000042 -0.000014 -0.000002 19 20 21 22 1 H -0.000036 -0.000007 0.000050 -0.000014 2 C 0.000098 -0.000023 0.000131 -0.000114 3 H -0.000069 -0.000019 0.000131 -0.000042 4 H 0.000033 0.000017 -0.000017 -0.000002 5 C 0.001010 0.000049 -0.000508 0.000006 6 C -0.000666 0.000022 -0.001962 0.001315 7 H 0.000100 -0.000016 0.000097 -0.000097 8 H 0.000100 -0.000016 0.000097 -0.000097 9 C 0.000003 -0.000053 0.024934 -0.011487 10 H -0.000005 0.000004 0.002742 0.000395 11 H -0.000005 0.000004 0.002742 0.000395 12 C -0.000235 0.000041 -0.015194 0.001446 13 H -0.000012 0.000004 -0.011880 0.008154 14 H -0.000012 0.000004 -0.011880 0.008154 15 C 0.000098 -0.000023 0.000131 -0.000114 16 H -0.000069 -0.000019 0.000131 -0.000042 17 H -0.000036 -0.000007 0.000050 -0.000014 18 H 0.000033 0.000017 -0.000017 -0.000002 19 O -0.000283 -0.000012 -0.000006 -0.000003 20 H -0.000012 -0.000037 0.000002 -0.000001 21 O -0.000006 0.000002 0.443495 -0.155373 22 O -0.000003 -0.000001 -0.155373 0.868685 Mulliken charges and spin densities: 1 2 1 H 0.242626 0.000001 2 C -1.395498 -0.000014 3 H 0.353070 -0.000008 4 H 0.255121 -0.000056 5 C 1.811419 -0.000538 6 C -0.402506 0.000320 7 H 0.291868 0.000195 8 H 0.291868 0.000195 9 C -0.152529 0.003499 10 H 0.218512 0.000876 11 H 0.218512 0.000876 12 C -0.382021 -0.023103 13 H 0.228282 0.009418 14 H 0.228282 0.009418 15 C -1.395500 -0.000014 16 H 0.353070 -0.000008 17 H 0.242625 0.000001 18 H 0.255122 -0.000056 19 O -0.861169 0.000027 20 H 0.145205 -0.000068 21 O -0.164084 0.277894 22 O -0.382274 0.721146 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.544682 -0.000078 5 C 1.811419 -0.000538 6 C 0.181230 0.000709 9 C 0.284494 0.005251 12 C 0.074543 -0.004267 15 C -0.544683 -0.000078 19 O -0.715964 -0.000040 21 O -0.164084 0.277894 22 O -0.382274 0.721146 Electronic spatial extent (au): = 2025.9083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4861 Y= -0.7596 Z= 0.0000 Tot= 3.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6608 YY= -59.0200 ZZ= -54.7208 XY= -6.1712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1936 YY= 1.4472 ZZ= 5.7464 XY= -6.1712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.8870 YYY= -1.8190 ZZZ= 0.0000 XYY= -12.0689 XXY= -0.8393 XXZ= 0.0000 XZZ= -9.3829 YZZ= 2.4182 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2164.2731 YYYY= -261.8202 ZZZZ= -248.4759 XXXY= -7.0242 XXXZ= 0.0000 YYYX= 3.9507 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -401.8925 XXZZ= -372.0480 YYZZ= -83.2530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.0424 N-N= 4.714493836597D+02 E-N=-2.022635708444D+03 KE= 4.590176363183D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00351 -0.00125 -0.00117 2 C(13) 0.00001 0.00697 0.00249 0.00232 3 H(1) 0.00000 -0.00095 -0.00034 -0.00032 4 H(1) 0.00000 -0.00715 -0.00255 -0.00239 5 C(13) -0.00023 -0.26259 -0.09370 -0.08759 6 C(13) -0.00077 -0.87121 -0.31087 -0.29060 7 H(1) 0.00009 0.38429 0.13713 0.12819 8 H(1) 0.00009 0.38429 0.13713 0.12819 9 C(13) -0.00104 -1.17178 -0.41812 -0.39086 10 H(1) -0.00007 -0.33157 -0.11831 -0.11060 11 H(1) -0.00007 -0.33157 -0.11831 -0.11060 12 C(13) -0.01026 -11.53735 -4.11681 -3.84844 13 H(1) 0.00462 20.64620 7.36708 6.88683 14 H(1) 0.00462 20.64626 7.36710 6.88685 15 C(13) 0.00001 0.00697 0.00249 0.00232 16 H(1) 0.00000 -0.00095 -0.00034 -0.00032 17 H(1) 0.00000 -0.00351 -0.00125 -0.00117 18 H(1) 0.00000 -0.00715 -0.00255 -0.00239 19 O(17) -0.00016 0.09797 0.03496 0.03268 20 H(1) -0.00001 -0.05360 -0.01912 -0.01788 21 O(17) 0.03919 -23.75704 -8.47710 -7.92450 22 O(17) 0.03800 -23.03460 -8.21932 -7.68351 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001013 -0.000615 -0.000399 2 Atom 0.001164 -0.000612 -0.000553 3 Atom 0.001320 -0.000646 -0.000674 4 Atom 0.000731 -0.000374 -0.000357 5 Atom 0.001351 -0.000731 -0.000620 6 Atom 0.002244 -0.001549 -0.000695 7 Atom 0.002310 -0.000982 -0.001327 8 Atom 0.002310 -0.000982 -0.001327 9 Atom 0.008092 -0.005049 -0.003043 10 Atom 0.007074 -0.003805 -0.003270 11 Atom 0.007074 -0.003805 -0.003270 12 Atom 0.013273 -0.001163 -0.012109 13 Atom 0.006052 0.000699 -0.006751 14 Atom 0.006052 0.000699 -0.006751 15 Atom 0.001164 -0.000612 -0.000553 16 Atom 0.001320 -0.000646 -0.000674 17 Atom 0.001013 -0.000615 -0.000399 18 Atom 0.000731 -0.000374 -0.000357 19 Atom 0.000773 -0.000376 -0.000397 20 Atom 0.000645 -0.000317 -0.000328 21 Atom -0.797715 -0.799626 1.597341 22 Atom -1.538790 -1.510916 3.049705 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000011 -0.000603 -0.000002 2 Atom -0.000193 -0.000380 0.000045 3 Atom -0.000611 -0.000529 0.000142 4 Atom -0.000162 -0.000204 0.000027 5 Atom 0.000321 0.000000 0.000000 6 Atom 0.000217 0.000000 0.000000 7 Atom 0.001291 -0.000699 -0.000244 8 Atom 0.001291 0.000699 0.000244 9 Atom 0.001006 0.000000 0.000000 10 Atom -0.002408 0.003133 -0.000610 11 Atom -0.002408 -0.003133 0.000610 12 Atom 0.010553 0.000000 0.000000 13 Atom 0.010695 0.007042 0.005470 14 Atom 0.010695 -0.007042 -0.005470 15 Atom -0.000193 0.000380 -0.000045 16 Atom -0.000611 0.000529 -0.000142 17 Atom -0.000011 0.000603 0.000002 18 Atom -0.000162 0.000204 -0.000027 19 Atom 0.000189 0.000000 0.000000 20 Atom 0.000133 0.000000 0.000000 21 Atom 0.047386 -0.000001 0.000003 22 Atom 0.010851 -0.000001 0.000006 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.333 -0.119 -0.111 0.2973 0.5240 0.7981 1 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 -0.1772 0.8517 -0.4931 Bcc 0.0012 0.659 0.235 0.220 0.9382 -0.0052 -0.3461 Baa -0.0006 -0.085 -0.031 -0.029 0.0736 -0.7037 0.7067 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.2189 0.7027 0.6770 Bcc 0.0013 0.170 0.061 0.057 0.9730 -0.1049 -0.2058 Baa -0.0008 -0.440 -0.157 -0.147 0.3382 0.8642 0.3724 3 H(1) Bbb -0.0008 -0.427 -0.152 -0.143 0.1012 -0.4269 0.8986 Bcc 0.0016 0.867 0.309 0.289 0.9356 -0.2662 -0.2319 Baa -0.0004 -0.213 -0.076 -0.071 0.2046 0.8763 0.4361 4 H(1) Bbb -0.0004 -0.209 -0.075 -0.070 0.0937 -0.4610 0.8824 Bcc 0.0008 0.422 0.151 0.141 0.9744 -0.1396 -0.1764 Baa -0.0008 -0.105 -0.037 -0.035 -0.1489 0.9889 0.0000 5 C(13) Bbb -0.0006 -0.083 -0.030 -0.028 0.0000 0.0000 1.0000 Bcc 0.0014 0.188 0.067 0.063 0.9889 0.1489 0.0000 Baa -0.0016 -0.210 -0.075 -0.070 -0.0569 0.9984 0.0000 6 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 0.0000 0.0000 1.0000 Bcc 0.0023 0.303 0.108 0.101 0.9984 0.0569 0.0000 Baa -0.0015 -0.778 -0.277 -0.259 0.1326 0.1436 0.9807 7 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.3403 0.9359 -0.0910 Bcc 0.0029 1.540 0.549 0.514 0.9309 0.3216 -0.1730 Baa -0.0015 -0.778 -0.277 -0.259 -0.1326 -0.1436 0.9807 8 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.3403 0.9359 0.0910 Bcc 0.0029 1.540 0.549 0.514 0.9309 0.3216 0.1730 Baa -0.0051 -0.688 -0.245 -0.229 -0.0759 0.9971 0.0000 9 C(13) Bbb -0.0030 -0.408 -0.146 -0.136 0.0000 0.0000 1.0000 Bcc 0.0082 1.096 0.391 0.366 0.9971 0.0759 0.0000 Baa -0.0043 -2.309 -0.824 -0.770 0.2647 0.9322 -0.2467 10 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 -0.1959 0.3025 0.9328 Bcc 0.0085 4.510 1.609 1.504 0.9442 -0.1986 0.2627 Baa -0.0043 -2.309 -0.824 -0.770 0.2647 0.9322 0.2467 11 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.1959 -0.3025 0.9328 Bcc 0.0085 4.510 1.609 1.504 0.9442 -0.1986 -0.2627 Baa -0.0121 -1.625 -0.580 -0.542 0.0000 0.0000 1.0000 12 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 -0.4666 0.8845 0.0000 Bcc 0.0188 2.528 0.902 0.843 0.8845 0.4666 0.0000 Baa -0.0100 -5.340 -1.905 -1.781 -0.2758 -0.2044 0.9393 13 H(1) Bbb -0.0076 -4.081 -1.456 -1.361 -0.6128 0.7902 -0.0080 Bcc 0.0177 9.421 3.362 3.143 0.7406 0.5777 0.3431 Baa -0.0100 -5.340 -1.905 -1.781 0.2758 0.2044 0.9392 14 H(1) Bbb -0.0076 -4.081 -1.456 -1.361 -0.6128 0.7902 0.0080 Bcc 0.0177 9.421 3.362 3.143 0.7406 0.5777 -0.3431 Baa -0.0006 -0.085 -0.031 -0.029 -0.0736 0.7037 0.7067 15 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.2189 0.7027 -0.6770 Bcc 0.0013 0.170 0.061 0.057 0.9730 -0.1049 0.2058 Baa -0.0008 -0.440 -0.157 -0.147 0.3382 0.8642 -0.3724 16 H(1) Bbb -0.0008 -0.427 -0.152 -0.143 -0.1012 0.4269 0.8986 Bcc 0.0016 0.867 0.309 0.289 0.9356 -0.2662 0.2319 Baa -0.0006 -0.333 -0.119 -0.111 -0.2973 -0.5240 0.7981 17 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 -0.1772 0.8517 0.4931 Bcc 0.0012 0.659 0.235 0.220 0.9382 -0.0052 0.3461 Baa -0.0004 -0.213 -0.076 -0.071 0.2046 0.8763 -0.4361 18 H(1) Bbb -0.0004 -0.209 -0.075 -0.070 -0.0937 0.4610 0.8824 Bcc 0.0008 0.422 0.151 0.141 0.9744 -0.1396 0.1764 Baa -0.0004 0.029 0.010 0.010 -0.1586 0.9873 0.0000 19 O(17) Bbb -0.0004 0.029 0.010 0.010 0.0000 0.0000 1.0000 Bcc 0.0008 -0.058 -0.021 -0.019 0.9873 0.1586 0.0000 Baa -0.0003 -0.179 -0.064 -0.060 -0.1342 0.9909 0.0000 20 H(1) Bbb -0.0003 -0.175 -0.062 -0.058 0.0000 0.0000 1.0000 Bcc 0.0007 0.354 0.126 0.118 0.9909 0.1342 0.0000 Baa -0.8461 61.221 21.845 20.421 -0.6999 0.7142 0.0000 21 O(17) Bbb -0.7513 54.362 19.398 18.133 0.7142 0.6999 0.0000 Bcc 1.5973 -115.582 -41.243 -38.554 0.0000 0.0000 1.0000 Baa -1.5425 111.615 39.827 37.231 0.9458 -0.3248 0.0000 22 O(17) Bbb -1.5072 109.059 38.915 36.378 0.3248 0.9458 0.0000 Bcc 3.0497 -220.675 -78.742 -73.609 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000121921 -0.001351131 -0.002867635 2 6 0.000366362 0.000623650 -0.001187301 3 1 -0.001377111 0.002682384 -0.000816605 4 1 0.002854451 0.001348843 -0.000664409 5 6 -0.002475785 0.003417709 0.000000303 6 6 -0.000360689 -0.001517000 -0.000000377 7 1 0.000014436 -0.002118081 -0.002246148 8 1 0.000014373 -0.002118145 0.002246344 9 6 -0.000390202 0.001098727 0.000000757 10 1 -0.000227166 0.002132765 0.002320888 11 1 -0.000227076 0.002133124 -0.002321494 12 6 0.004327610 -0.003915461 0.000000694 13 1 -0.000916122 -0.001799299 0.002276870 14 1 -0.000916244 -0.001799729 -0.002277557 15 6 0.000366410 0.000623253 0.001186892 16 1 -0.001377179 0.002682472 0.000816715 17 1 -0.000121905 -0.001351044 0.002867575 18 1 0.002854455 0.001348833 0.000664468 19 8 -0.002423061 -0.009100764 0.000000042 20 1 0.008516702 0.001905149 -0.000000002 21 8 0.011147717 0.012929945 -0.000000003 22 8 -0.019528055 -0.007856201 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.019528055 RMS 0.004039454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020994605 RMS 0.003147294 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00291 0.00291 0.00295 0.00492 Eigenvalues --- 0.00846 0.01111 0.03156 0.03742 0.03952 Eigenvalues --- 0.04680 0.04882 0.05354 0.05390 0.05390 Eigenvalues --- 0.05422 0.05586 0.05586 0.06001 0.06754 Eigenvalues --- 0.08051 0.08848 0.11330 0.11971 0.12570 Eigenvalues --- 0.13535 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16833 Eigenvalues --- 0.21884 0.21973 0.21976 0.25000 0.28326 Eigenvalues --- 0.28881 0.28882 0.28915 0.30297 0.34001 Eigenvalues --- 0.34002 0.34039 0.34039 0.34143 0.34143 Eigenvalues --- 0.34262 0.34262 0.34295 0.34295 0.34328 Eigenvalues --- 0.34328 0.36473 0.39054 0.53995 0.61192 RFO step: Lambda=-2.73739713D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02939669 RMS(Int)= 0.00007754 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00001220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06836 -0.00311 0.00000 -0.00901 -0.00901 2.05935 R2 2.06889 -0.00301 0.00000 -0.00871 -0.00871 2.06019 R3 2.07264 -0.00315 0.00000 -0.00918 -0.00918 2.06346 R4 2.90251 -0.00664 0.00000 -0.02276 -0.02276 2.87975 R5 2.91431 -0.00760 0.00000 -0.02656 -0.02656 2.88775 R6 2.90251 -0.00664 0.00000 -0.02276 -0.02276 2.87975 R7 2.72860 -0.00942 0.00000 -0.02395 -0.02395 2.70464 R8 2.07327 -0.00306 0.00000 -0.00894 -0.00894 2.06434 R9 2.07328 -0.00306 0.00000 -0.00894 -0.00894 2.06434 R10 2.90180 -0.00707 0.00000 -0.02421 -0.02421 2.87759 R11 2.07090 -0.00313 0.00000 -0.00909 -0.00909 2.06181 R12 2.07090 -0.00313 0.00000 -0.00909 -0.00909 2.06181 R13 2.87375 -0.00631 0.00000 -0.02066 -0.02066 2.85309 R14 2.06780 -0.00298 0.00000 -0.00862 -0.00862 2.05918 R15 2.06780 -0.00298 0.00000 -0.00863 -0.00863 2.05918 R16 2.76649 -0.00961 0.00000 -0.02616 -0.02616 2.74032 R17 2.06889 -0.00301 0.00000 -0.00871 -0.00871 2.06019 R18 2.06836 -0.00311 0.00000 -0.00901 -0.00901 2.05935 R19 2.07264 -0.00315 0.00000 -0.00918 -0.00918 2.06346 R20 1.82736 -0.00867 0.00000 -0.01598 -0.01598 1.81138 R21 2.50009 -0.02099 0.00000 -0.03416 -0.03416 2.46594 A1 1.89744 0.00065 0.00000 0.00302 0.00300 1.90044 A2 1.88610 0.00069 0.00000 0.00543 0.00543 1.89153 A3 1.92728 -0.00045 0.00000 -0.00268 -0.00269 1.92459 A4 1.87102 0.00082 0.00000 0.00489 0.00488 1.87590 A5 1.95441 -0.00097 0.00000 -0.00656 -0.00657 1.94784 A6 1.92543 -0.00064 0.00000 -0.00340 -0.00341 1.92202 A7 1.95692 -0.00034 0.00000 -0.00566 -0.00571 1.95121 A8 1.93783 0.00006 0.00000 -0.00343 -0.00348 1.93435 A9 1.90526 0.00011 0.00000 0.00457 0.00459 1.90985 A10 1.95692 -0.00034 0.00000 -0.00566 -0.00571 1.95121 A11 1.79545 0.00046 0.00000 0.00704 0.00706 1.80251 A12 1.90526 0.00011 0.00000 0.00457 0.00459 1.90985 A13 1.87029 0.00099 0.00000 0.00394 0.00391 1.87420 A14 1.87029 0.00099 0.00000 0.00394 0.00391 1.87420 A15 2.02502 -0.00290 0.00000 -0.01491 -0.01492 2.01009 A16 1.85730 -0.00023 0.00000 0.00584 0.00581 1.86311 A17 1.91655 0.00067 0.00000 0.00147 0.00146 1.91802 A18 1.91655 0.00067 0.00000 0.00147 0.00147 1.91802 A19 1.93313 0.00014 0.00000 -0.00128 -0.00127 1.93186 A20 1.93313 0.00014 0.00000 -0.00128 -0.00127 1.93185 A21 1.93381 -0.00130 0.00000 -0.00711 -0.00712 1.92669 A22 1.87020 -0.00002 0.00000 0.00419 0.00418 1.87438 A23 1.89591 0.00055 0.00000 0.00301 0.00299 1.89890 A24 1.89591 0.00055 0.00000 0.00301 0.00299 1.89890 A25 1.96732 -0.00036 0.00000 -0.00373 -0.00373 1.96358 A26 1.96732 -0.00036 0.00000 -0.00373 -0.00373 1.96358 A27 1.87573 -0.00058 0.00000 -0.00269 -0.00269 1.87304 A28 1.90780 0.00033 0.00000 0.00287 0.00285 1.91065 A29 1.87014 0.00053 0.00000 0.00399 0.00398 1.87412 A30 1.87014 0.00053 0.00000 0.00399 0.00398 1.87412 A31 1.95441 -0.00097 0.00000 -0.00656 -0.00657 1.94784 A32 1.92728 -0.00045 0.00000 -0.00268 -0.00269 1.92459 A33 1.92543 -0.00064 0.00000 -0.00341 -0.00341 1.92202 A34 1.89744 0.00065 0.00000 0.00302 0.00300 1.90044 A35 1.87102 0.00082 0.00000 0.00489 0.00488 1.87590 A36 1.88610 0.00069 0.00000 0.00543 0.00543 1.89153 A37 1.89846 -0.00183 0.00000 -0.01122 -0.01122 1.88724 A38 1.94989 -0.00381 0.00000 -0.01507 -0.01507 1.93481 D1 0.95542 0.00024 0.00000 0.00169 0.00169 0.95711 D2 -3.12363 -0.00043 0.00000 -0.01292 -0.01291 -3.13654 D3 -1.02237 -0.00019 0.00000 -0.00643 -0.00642 -1.02879 D4 -1.16167 0.00039 0.00000 0.00418 0.00417 -1.15749 D5 1.04247 -0.00029 0.00000 -0.01043 -0.01042 1.03204 D6 -3.13946 -0.00005 0.00000 -0.00394 -0.00394 3.13979 D7 3.03918 0.00041 0.00000 0.00457 0.00456 3.04374 D8 -1.03987 -0.00026 0.00000 -0.01004 -0.01004 -1.04991 D9 1.06139 -0.00002 0.00000 -0.00355 -0.00355 1.05784 D10 -1.05090 0.00011 0.00000 -0.00156 -0.00154 -1.05244 D11 -3.03855 -0.00057 0.00000 -0.01200 -0.01200 -3.05054 D12 1.09687 -0.00023 0.00000 -0.00678 -0.00677 1.09010 D13 3.03855 0.00057 0.00000 0.01200 0.01200 3.05054 D14 1.05090 -0.00011 0.00000 0.00156 0.00154 1.05243 D15 -1.09687 0.00023 0.00000 0.00678 0.00677 -1.09010 D16 0.99383 0.00034 0.00000 0.00522 0.00523 0.99905 D17 -0.99383 -0.00034 0.00000 -0.00522 -0.00523 -0.99906 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04247 0.00029 0.00000 0.01043 0.01042 -1.03204 D20 3.12363 0.00043 0.00000 0.01292 0.01291 3.13654 D21 1.03987 0.00026 0.00000 0.01004 0.01004 1.04991 D22 1.16167 -0.00039 0.00000 -0.00418 -0.00417 1.15749 D23 -0.95542 -0.00024 0.00000 -0.00169 -0.00169 -0.95711 D24 -3.03918 -0.00041 0.00000 -0.00457 -0.00456 -3.04374 D25 3.13946 0.00005 0.00000 0.00394 0.00394 -3.13979 D26 1.02237 0.00019 0.00000 0.00643 0.00642 1.02879 D27 -1.06139 0.00002 0.00000 0.00355 0.00355 -1.05784 D28 -1.06056 -0.00010 0.00000 -0.00074 -0.00073 -1.06129 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.06056 0.00010 0.00000 0.00074 0.00073 1.06129 D31 1.03631 0.00008 0.00000 0.00180 0.00179 1.03810 D32 -1.03631 -0.00008 0.00000 -0.00179 -0.00179 -1.03810 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.12352 -0.00017 0.00000 -0.00260 -0.00260 -3.12613 D35 1.08704 -0.00033 0.00000 -0.00619 -0.00618 1.08086 D36 -1.01824 -0.00025 0.00000 -0.00440 -0.00440 -1.02263 D37 -1.08705 0.00033 0.00000 0.00619 0.00618 -1.08086 D38 3.12352 0.00017 0.00000 0.00260 0.00260 3.12613 D39 1.01824 0.00025 0.00000 0.00440 0.00439 1.02263 D40 -1.08497 0.00007 0.00000 0.00103 0.00103 -1.08394 D41 1.08497 -0.00007 0.00000 -0.00103 -0.00103 1.08394 D42 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 1.04227 -0.00022 0.00000 -0.00309 -0.00309 1.03918 D44 -3.07098 -0.00035 0.00000 -0.00515 -0.00515 -3.07614 D45 -1.01436 -0.00029 0.00000 -0.00412 -0.00412 -1.01848 D46 3.07098 0.00035 0.00000 0.00515 0.00515 3.07614 D47 -1.04227 0.00022 0.00000 0.00308 0.00309 -1.03918 D48 1.01436 0.00029 0.00000 0.00412 0.00412 1.01848 D49 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.02293 0.00046 0.00000 0.00369 0.00370 1.02663 D51 -1.02293 -0.00046 0.00000 -0.00369 -0.00370 -1.02663 Item Value Threshold Converged? Maximum Force 0.020995 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.129027 0.001800 NO RMS Displacement 0.029385 0.001200 NO Predicted change in Energy=-1.381183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.960780 -0.185422 2.145699 2 6 0 -2.124657 -0.790952 1.254602 3 1 0 -1.463303 -1.656927 1.289852 4 1 0 -3.151606 -1.161505 1.274271 5 6 0 -1.891815 0.042129 0.000000 6 6 0 -0.509567 0.693720 0.000001 7 1 0 -0.454878 1.343131 0.876708 8 1 0 -0.454878 1.343134 -0.876704 9 6 0 0.663887 -0.276735 0.000000 10 1 0 0.630543 -0.921842 -0.879286 11 1 0 0.630543 -0.921844 0.879283 12 6 0 1.971172 0.478562 0.000000 13 1 0 2.096700 1.095026 -0.889714 14 1 0 2.096701 1.095023 0.889717 15 6 0 -2.124657 -0.790947 -1.254604 16 1 0 -1.463304 -1.656922 -1.289859 17 1 0 -1.960782 -0.185415 -2.145699 18 1 0 -3.151606 -1.161501 -1.274274 19 8 0 -2.783080 1.161988 0.000002 20 1 0 -3.681594 0.828108 0.000002 21 8 0 3.037488 -0.504196 -0.000001 22 8 0 4.205521 0.077618 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089759 0.000000 3 H 1.773494 1.090203 0.000000 4 H 1.769234 1.091935 1.759560 0.000000 5 C 2.158833 1.523898 2.175806 2.158605 0.000000 6 C 2.735494 2.527209 2.845851 3.470734 1.528129 7 H 2.492900 2.735923 3.191858 3.701837 2.127442 8 H 3.706635 3.447455 3.835525 4.262892 2.127442 9 C 3.391348 3.100713 2.844923 4.118807 2.575517 10 H 4.050654 3.487367 3.103176 4.358887 2.839837 11 H 2.976757 2.783725 2.256791 3.810263 2.839837 12 C 4.528261 4.467830 4.244956 5.527788 3.887563 13 H 5.226512 5.096553 4.999738 6.108968 4.220004 14 H 4.436235 4.637876 4.517407 5.725777 4.220004 15 C 3.457684 2.509206 2.767954 2.754478 1.523898 16 H 3.770391 2.767954 2.579711 3.109753 2.175806 17 H 4.291398 3.457684 3.770391 3.750602 2.158833 18 H 3.750602 2.754478 3.109752 2.548545 2.158605 19 O 2.663776 2.412781 3.369244 2.675480 1.431236 20 H 2.931289 2.572825 3.572104 2.421406 1.954756 21 O 5.448700 5.320150 4.821787 6.353008 4.959485 22 O 6.534255 6.511497 6.066954 7.568785 6.097439 6 7 8 9 10 6 C 0.000000 7 H 1.092401 0.000000 8 H 1.092401 1.753412 0.000000 9 C 1.522753 2.155045 2.155045 0.000000 10 H 2.164033 3.064597 2.511625 1.091062 0.000000 11 H 2.164033 2.511625 3.064597 1.091063 1.758569 12 C 2.490052 2.720628 2.720628 1.509791 2.128747 13 H 2.783033 3.113255 2.563646 2.173999 2.493488 14 H 2.783032 2.563646 3.113255 2.173999 3.057243 15 C 2.527209 3.447455 2.735923 3.100713 2.783725 16 H 2.845851 3.835525 3.191857 2.844924 2.256791 17 H 2.735495 3.706635 2.492901 3.391349 2.976759 18 H 3.470734 4.262892 3.701838 4.118808 3.810263 19 O 2.321236 2.494384 2.494384 3.735172 4.094914 20 H 3.174873 3.383128 3.383129 4.483736 4.736032 21 O 3.743875 4.046956 4.046956 2.384474 2.596334 22 O 4.755169 4.908101 4.908101 3.559317 3.814778 11 12 13 14 15 11 H 0.000000 12 C 2.128746 0.000000 13 H 3.057243 1.089669 0.000000 14 H 2.493487 1.089669 1.779432 0.000000 15 C 3.487368 4.467830 4.637876 5.096554 0.000000 16 H 3.103177 4.244956 4.517406 4.999738 1.090203 17 H 4.050656 4.528262 4.436235 5.226513 1.089759 18 H 4.358888 5.527788 5.725777 6.108968 1.091935 19 O 4.094914 4.803123 4.960679 4.960679 2.412781 20 H 4.736032 5.663564 5.852480 5.852480 2.572825 21 O 2.596334 1.450117 2.057712 2.057712 5.320150 22 O 3.814778 2.270037 2.504762 2.504762 6.511497 16 17 18 19 20 16 H 0.000000 17 H 1.773494 0.000000 18 H 1.759560 1.769234 0.000000 19 O 3.369244 2.663776 2.675480 0.000000 20 H 3.572104 2.931290 2.421407 0.958542 0.000000 21 O 4.821787 5.448701 6.353008 6.054352 6.849897 22 O 6.066954 6.534255 7.568785 7.072228 7.922741 21 22 21 O 0.000000 22 O 1.304917 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.950523 -0.190251 -2.145699 2 6 0 2.112351 -0.796332 -1.254602 3 1 0 1.448073 -1.660065 -1.289852 4 1 0 3.138041 -1.170355 -1.274271 5 6 0 1.882327 0.037532 0.000000 6 6 0 0.502291 0.693793 -0.000001 7 1 0 0.449798 1.343385 -0.876708 8 1 0 0.449798 1.343388 0.876704 9 6 0 -0.674438 -0.272689 0.000000 10 1 0 -0.643276 -0.917905 0.879285 11 1 0 -0.643276 -0.917907 -0.879283 12 6 0 -1.979162 0.487024 -0.000001 13 1 0 -2.102605 1.103909 0.889714 14 1 0 -2.102605 1.103906 -0.889717 15 6 0 2.112351 -0.796327 1.254604 16 1 0 1.448073 -1.660061 1.289858 17 1 0 1.950524 -0.190244 2.145699 18 1 0 3.138042 -1.170351 1.274274 19 8 0 2.777374 1.154370 -0.000002 20 1 0 3.674754 0.817454 -0.000002 21 8 0 -3.048794 -0.492122 0.000001 22 8 0 -4.214853 0.093638 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0402474 0.5780337 0.5725893 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 476.1874169581 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 = 476.1729727038 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.50D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r019-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000897 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045019433 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034567 -0.000155447 0.000161210 2 6 -0.000184634 -0.000644188 0.000687435 3 1 -0.000451395 0.000016917 0.000171789 4 1 0.000025538 -0.000087809 0.000210972 5 6 -0.000732459 0.002919516 0.000000106 6 6 -0.000043467 -0.000727748 -0.000000058 7 1 0.000177191 0.000197814 -0.000060168 8 1 0.000177197 0.000197786 0.000060204 9 6 0.000028246 0.001249008 0.000000051 10 1 0.000179933 0.000054245 0.000139617 11 1 0.000179923 0.000054267 -0.000139665 12 6 0.000973841 -0.004093525 0.000000016 13 1 -0.000147786 0.000238964 -0.000023495 14 1 -0.000147778 0.000238956 0.000023470 15 6 -0.000184643 -0.000644241 -0.000687589 16 1 -0.000451394 0.000016938 -0.000171748 17 1 -0.000034568 -0.000155435 -0.000161183 18 1 0.000025538 -0.000087795 -0.000210951 19 8 -0.000324107 -0.002124788 -0.000000015 20 1 -0.000242877 0.000854912 -0.000000001 21 8 0.003174664 0.005784551 0.000000009 22 8 -0.001962395 -0.003102900 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784551 RMS 0.001194824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004692025 RMS 0.000796859 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.38D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 5.0454D-01 2.8933D-01 Trust test= 9.20D-01 RLast= 9.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00290 0.00291 0.00295 0.00492 Eigenvalues --- 0.00846 0.01111 0.03240 0.03788 0.04081 Eigenvalues --- 0.04742 0.04909 0.05380 0.05448 0.05448 Eigenvalues --- 0.05457 0.05618 0.05618 0.05938 0.06700 Eigenvalues --- 0.07984 0.08689 0.11280 0.11915 0.12464 Eigenvalues --- 0.13519 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.16230 0.16762 Eigenvalues --- 0.21806 0.21899 0.22256 0.24791 0.28468 Eigenvalues --- 0.28882 0.28901 0.29981 0.32167 0.34002 Eigenvalues --- 0.34013 0.34039 0.34078 0.34143 0.34194 Eigenvalues --- 0.34231 0.34262 0.34295 0.34310 0.34328 Eigenvalues --- 0.35552 0.36900 0.38919 0.53493 0.57043 RFO step: Lambda=-2.48072119D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07617. Iteration 1 RMS(Cart)= 0.01422030 RMS(Int)= 0.00010654 Iteration 2 RMS(Cart)= 0.00011453 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00004 0.00069 -0.00141 -0.00073 2.05862 R2 2.06019 -0.00028 0.00066 -0.00223 -0.00157 2.05862 R3 2.06346 0.00001 0.00070 -0.00153 -0.00083 2.06263 R4 2.87975 0.00159 0.00173 0.00121 0.00295 2.88270 R5 2.88775 0.00238 0.00202 0.00325 0.00527 2.89302 R6 2.87975 0.00159 0.00173 0.00121 0.00295 2.88270 R7 2.70464 -0.00064 0.00182 -0.00556 -0.00373 2.70091 R8 2.06434 0.00008 0.00068 -0.00130 -0.00062 2.06372 R9 2.06434 0.00008 0.00068 -0.00130 -0.00062 2.06372 R10 2.87759 0.00149 0.00184 0.00064 0.00248 2.88007 R11 2.06181 -0.00015 0.00069 -0.00194 -0.00125 2.06056 R12 2.06181 -0.00015 0.00069 -0.00194 -0.00125 2.06056 R13 2.85309 0.00117 0.00157 0.00006 0.00163 2.85473 R14 2.05918 0.00014 0.00066 -0.00109 -0.00043 2.05874 R15 2.05918 0.00014 0.00066 -0.00109 -0.00043 2.05874 R16 2.74032 -0.00093 0.00199 -0.00676 -0.00477 2.73556 R17 2.06019 -0.00028 0.00066 -0.00223 -0.00157 2.05862 R18 2.05935 0.00004 0.00069 -0.00141 -0.00073 2.05862 R19 2.06346 0.00001 0.00070 -0.00153 -0.00083 2.06263 R20 1.81138 -0.00007 0.00122 -0.00280 -0.00159 1.80980 R21 2.46594 -0.00314 0.00260 -0.01047 -0.00787 2.45807 A1 1.90044 -0.00023 -0.00023 -0.00015 -0.00038 1.90006 A2 1.89153 -0.00023 -0.00041 -0.00064 -0.00105 1.89048 A3 1.92459 0.00021 0.00020 0.00102 0.00122 1.92581 A4 1.87590 -0.00034 -0.00037 -0.00157 -0.00194 1.87396 A5 1.94784 0.00038 0.00050 0.00117 0.00167 1.94951 A6 1.92202 0.00018 0.00026 0.00005 0.00031 1.92233 A7 1.95121 0.00018 0.00043 0.00194 0.00238 1.95360 A8 1.93435 -0.00015 0.00027 -0.00199 -0.00173 1.93262 A9 1.90985 -0.00016 -0.00035 -0.00244 -0.00280 1.90705 A10 1.95121 0.00018 0.00043 0.00194 0.00238 1.95360 A11 1.80251 0.00012 -0.00054 0.00309 0.00255 1.80506 A12 1.90985 -0.00016 -0.00035 -0.00244 -0.00280 1.90705 A13 1.87420 -0.00068 -0.00030 -0.00056 -0.00086 1.87334 A14 1.87420 -0.00068 -0.00030 -0.00056 -0.00086 1.87334 A15 2.01009 0.00255 0.00114 0.00967 0.01081 2.02090 A16 1.86311 0.00027 -0.00044 -0.00306 -0.00352 1.85959 A17 1.91802 -0.00080 -0.00011 -0.00313 -0.00326 1.91476 A18 1.91802 -0.00080 -0.00011 -0.00313 -0.00326 1.91476 A19 1.93186 -0.00016 0.00010 -0.00001 0.00009 1.93195 A20 1.93185 -0.00016 0.00010 -0.00001 0.00009 1.93195 A21 1.92669 0.00094 0.00054 0.00317 0.00372 1.93041 A22 1.87438 0.00013 -0.00032 -0.00022 -0.00054 1.87384 A23 1.89890 -0.00039 -0.00023 -0.00155 -0.00178 1.89713 A24 1.89890 -0.00039 -0.00023 -0.00155 -0.00178 1.89713 A25 1.96358 -0.00055 0.00028 -0.00365 -0.00339 1.96020 A26 1.96358 -0.00055 0.00028 -0.00365 -0.00339 1.96020 A27 1.87304 0.00220 0.00020 0.01016 0.01037 1.88341 A28 1.91065 0.00016 -0.00022 -0.00277 -0.00301 1.90764 A29 1.87412 -0.00062 -0.00030 0.00029 -0.00001 1.87411 A30 1.87412 -0.00062 -0.00030 0.00029 -0.00001 1.87411 A31 1.94784 0.00038 0.00050 0.00117 0.00167 1.94951 A32 1.92459 0.00021 0.00020 0.00102 0.00122 1.92581 A33 1.92202 0.00018 0.00026 0.00005 0.00031 1.92233 A34 1.90044 -0.00023 -0.00023 -0.00015 -0.00038 1.90006 A35 1.87590 -0.00034 -0.00037 -0.00157 -0.00194 1.87396 A36 1.89153 -0.00023 -0.00041 -0.00064 -0.00105 1.89048 A37 1.88724 0.00161 0.00085 0.00732 0.00817 1.89541 A38 1.93481 0.00469 0.00115 0.01475 0.01590 1.95072 D1 0.95711 -0.00004 -0.00013 -0.01680 -0.01693 0.94018 D2 -3.13654 0.00021 0.00098 -0.01431 -0.01333 3.13332 D3 -1.02879 -0.00019 0.00049 -0.02020 -0.01971 -1.04850 D4 -1.15749 -0.00014 -0.00032 -0.01810 -0.01842 -1.17591 D5 1.03204 0.00011 0.00079 -0.01561 -0.01481 1.01723 D6 3.13979 -0.00030 0.00030 -0.02150 -0.02120 3.11859 D7 3.04374 -0.00008 -0.00035 -0.01692 -0.01727 3.02647 D8 -1.04991 0.00018 0.00076 -0.01443 -0.01366 -1.06357 D9 1.05784 -0.00023 0.00027 -0.02032 -0.02005 1.03779 D10 -1.05244 -0.00014 0.00012 -0.00187 -0.00176 -1.05419 D11 -3.05054 0.00021 0.00091 0.00222 0.00314 -3.04741 D12 1.09010 0.00004 0.00052 0.00017 0.00069 1.09079 D13 3.05054 -0.00021 -0.00091 -0.00222 -0.00314 3.04741 D14 1.05243 0.00014 -0.00012 0.00187 0.00176 1.05419 D15 -1.09010 -0.00004 -0.00052 -0.00017 -0.00069 -1.09079 D16 0.99905 -0.00018 -0.00040 -0.00204 -0.00245 0.99661 D17 -0.99906 0.00018 0.00040 0.00204 0.00245 -0.99661 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03204 -0.00011 -0.00079 0.01560 0.01481 -1.01723 D20 3.13654 -0.00021 -0.00098 0.01431 0.01333 -3.13332 D21 1.04991 -0.00018 -0.00076 0.01443 0.01366 1.06357 D22 1.15749 0.00014 0.00032 0.01810 0.01842 1.17591 D23 -0.95711 0.00004 0.00013 0.01680 0.01693 -0.94018 D24 -3.04374 0.00008 0.00035 0.01692 0.01727 -3.02647 D25 -3.13979 0.00030 -0.00030 0.02150 0.02120 -3.11859 D26 1.02879 0.00019 -0.00049 0.02020 0.01971 1.04850 D27 -1.05784 0.00023 -0.00027 0.02032 0.02004 -1.03779 D28 -1.06129 0.00020 0.00006 0.00277 0.00282 -1.05847 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.06129 -0.00020 -0.00006 -0.00277 -0.00282 1.05847 D31 1.03810 -0.00003 -0.00014 -0.00014 -0.00028 1.03782 D32 -1.03810 0.00003 0.00014 0.00014 0.00028 -1.03782 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.12613 0.00028 0.00020 0.00358 0.00377 -3.12236 D35 1.08086 0.00034 0.00047 0.00386 0.00433 1.08519 D36 -1.02263 0.00031 0.00033 0.00372 0.00405 -1.01858 D37 -1.08086 -0.00034 -0.00047 -0.00386 -0.00433 -1.08519 D38 3.12613 -0.00028 -0.00020 -0.00358 -0.00377 3.12236 D39 1.02263 -0.00031 -0.00033 -0.00372 -0.00405 1.01858 D40 -1.08394 0.00032 -0.00008 0.00471 0.00462 -1.07931 D41 1.08394 -0.00032 0.00008 -0.00471 -0.00462 1.07931 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 1.03918 0.00046 0.00024 0.00570 0.00592 1.04510 D44 -3.07614 -0.00019 0.00039 -0.00372 -0.00332 -3.07946 D45 -1.01848 0.00014 0.00031 0.00099 0.00130 -1.01718 D46 3.07614 0.00019 -0.00039 0.00372 0.00332 3.07946 D47 -1.03918 -0.00046 -0.00024 -0.00570 -0.00592 -1.04510 D48 1.01848 -0.00014 -0.00031 -0.00099 -0.00130 1.01718 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.02663 -0.00023 -0.00028 -0.00147 -0.00176 1.02487 D51 -1.02663 0.00023 0.00028 0.00147 0.00176 -1.02487 Item Value Threshold Converged? Maximum Force 0.004692 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.054795 0.001800 NO RMS Displacement 0.014210 0.001200 NO Predicted change in Energy=-1.330400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.953198 -0.195427 2.147212 2 6 0 -2.134675 -0.793760 1.255137 3 1 0 -1.492300 -1.673106 1.284101 4 1 0 -3.168075 -1.144125 1.281477 5 6 0 -1.894272 0.039222 0.000000 6 6 0 -0.506666 0.685955 0.000001 7 1 0 -0.450942 1.336628 0.875298 8 1 0 -0.450942 1.336631 -0.875293 9 6 0 0.674034 -0.277752 0.000000 10 1 0 0.644793 -0.922903 -0.878578 11 1 0 0.644793 -0.922906 0.878575 12 6 0 1.980004 0.481539 0.000000 13 1 0 2.098478 1.100624 -0.888581 14 1 0 2.098479 1.100621 0.888584 15 6 0 -2.134675 -0.793756 -1.255139 16 1 0 -1.492299 -1.673101 -1.284107 17 1 0 -1.953199 -0.195419 -2.147213 18 1 0 -3.168075 -1.144121 -1.281480 19 8 0 -2.782284 1.159144 0.000002 20 1 0 -3.683295 0.834532 0.000002 21 8 0 3.057217 -0.485488 -0.000001 22 8 0 4.223148 0.091196 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089374 0.000000 3 H 1.772266 1.089373 0.000000 4 H 1.767895 1.091497 1.757285 0.000000 5 C 2.160799 1.525457 2.177743 2.159876 0.000000 6 C 2.734923 2.532851 2.861041 3.474834 1.530920 7 H 2.494340 2.741858 3.210926 3.701612 2.128993 8 H 3.706685 3.451413 3.847847 4.264812 2.128993 9 C 3.394060 3.119371 2.879050 4.141810 2.587792 10 H 4.053910 3.506402 3.131637 4.387794 2.853846 11 H 2.981313 2.807832 2.300960 3.840473 2.853846 12 C 4.531984 4.486907 4.283492 5.548665 3.899444 13 H 5.226076 5.109188 5.030687 6.122470 4.225897 14 H 4.436211 4.652164 4.554524 5.738453 4.225898 15 C 3.459325 2.510276 2.762905 2.761358 1.525457 16 H 3.764293 2.762906 2.568208 3.109705 2.177743 17 H 4.294425 3.459325 3.764293 3.759240 2.160799 18 H 3.759239 2.761358 3.109703 2.562958 2.159876 19 O 2.670722 2.410102 3.366691 2.663843 1.429262 20 H 2.943563 2.573893 3.568980 2.413030 1.957836 21 O 5.458838 5.350340 4.874162 6.389855 4.979213 22 O 6.545222 6.540675 6.117845 7.602525 6.117641 6 7 8 9 10 6 C 0.000000 7 H 1.092074 0.000000 8 H 1.092074 1.750591 0.000000 9 C 1.524067 2.153587 2.153588 0.000000 10 H 2.164759 3.063037 2.511203 1.090401 0.000000 11 H 2.164759 2.511203 3.063037 1.090401 1.757153 12 C 2.495057 2.721548 2.721547 1.510656 2.127709 13 H 2.783578 3.109102 2.560356 2.172219 2.491578 14 H 2.783578 2.560356 3.109101 2.172219 3.054622 15 C 2.532851 3.451413 2.741858 3.119372 2.807832 16 H 2.861040 3.847847 3.210925 2.879050 2.300959 17 H 2.734924 3.706685 2.494340 3.394061 2.981313 18 H 3.474834 4.264812 3.701612 4.141810 3.840472 19 O 2.324295 2.496557 2.496557 3.743100 4.105079 20 H 3.180102 3.386200 3.386200 4.497054 4.753191 21 O 3.751471 4.048880 4.048880 2.392220 2.604423 22 O 4.767062 4.915727 4.915726 3.568240 3.821639 11 12 13 14 15 11 H 0.000000 12 C 2.127709 0.000000 13 H 3.054622 1.089440 0.000000 14 H 2.491578 1.089440 1.777165 0.000000 15 C 3.506403 4.486907 4.652164 5.109188 0.000000 16 H 3.131637 4.283491 4.554522 5.030686 1.089373 17 H 4.053911 4.531985 4.436211 5.226076 1.089374 18 H 4.387795 5.548665 5.738452 6.122470 1.091497 19 O 4.105080 4.810253 4.961335 4.961335 2.410102 20 H 4.753191 5.674290 5.855706 5.855706 2.573893 21 O 2.604423 1.447594 2.055360 2.055360 5.350340 22 O 3.821639 2.276854 2.514506 2.514507 6.540675 16 17 18 19 20 16 H 0.000000 17 H 1.772266 0.000000 18 H 1.757285 1.767895 0.000000 19 O 3.366691 2.670722 2.663843 0.000000 20 H 3.568981 2.943563 2.413031 0.957702 0.000000 21 O 4.874161 5.458839 6.389855 6.066678 6.868548 22 O 6.117844 6.545222 7.602525 7.086367 7.941310 21 22 21 O 0.000000 22 O 1.300754 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.947171 -0.195687 -2.147212 2 6 0 2.128590 -0.794038 -1.255137 3 1 0 1.486131 -1.673322 -1.284101 4 1 0 3.161957 -1.144501 -1.281477 5 6 0 1.888267 0.038967 0.000000 6 6 0 0.500722 0.685832 -0.000001 7 1 0 0.445061 1.336511 -0.875298 8 1 0 0.445061 1.336514 0.875293 9 6 0 -0.680069 -0.277761 0.000000 10 1 0 -0.650890 -0.922915 0.878578 11 1 0 -0.650890 -0.922918 -0.878575 12 6 0 -1.985967 0.481655 -0.000001 13 1 0 -2.104382 1.100750 0.888581 14 1 0 -2.104382 1.100748 -0.888584 15 6 0 2.128590 -0.794033 1.255139 16 1 0 1.486130 -1.673318 1.284107 17 1 0 1.947172 -0.195679 2.147213 18 1 0 3.161957 -1.144498 1.281480 19 8 0 2.776386 1.158804 -0.000002 20 1 0 3.677366 0.834106 -0.000002 21 8 0 -3.063272 -0.485269 0.000001 22 8 0 -4.229148 0.091526 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0462601 0.5739977 0.5688002 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 475.5556350206 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 = 475.5412152372 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r019-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000658 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045130484 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029456 0.000101568 0.000314933 2 6 0.000392775 -0.000245637 0.000200508 3 1 0.000299469 -0.000297337 0.000106984 4 1 -0.000271683 -0.000079715 -0.000009393 5 6 -0.000710144 0.000776559 0.000000012 6 6 0.000006548 -0.000052953 0.000000020 7 1 -0.000058718 0.000265429 0.000270665 8 1 -0.000058714 0.000265425 -0.000270676 9 6 -0.000164662 -0.000196521 -0.000000061 10 1 -0.000134661 -0.000386742 -0.000300097 11 1 -0.000134675 -0.000386775 0.000300144 12 6 0.000808830 -0.000456981 -0.000000058 13 1 -0.000020266 0.000460589 -0.000312235 14 1 -0.000020250 0.000460630 0.000312294 15 6 0.000392761 -0.000245639 -0.000200545 16 1 0.000299470 -0.000297343 -0.000106979 17 1 -0.000029454 0.000101566 -0.000314911 18 1 -0.000271683 -0.000079708 0.000009394 19 8 0.000920705 0.000389462 0.000000000 20 1 -0.000539301 -0.000121145 -0.000000002 21 8 -0.000232564 0.000021458 0.000000001 22 8 -0.000444327 0.000003808 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920705 RMS 0.000308856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899474 RMS 0.000247506 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-04 DEPred=-1.33D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 5.0454D-01 2.4458D-01 Trust test= 8.35D-01 RLast= 8.15D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00291 0.00295 0.00308 0.00492 Eigenvalues --- 0.00846 0.01111 0.03180 0.03768 0.04066 Eigenvalues --- 0.04773 0.04896 0.05315 0.05364 0.05432 Eigenvalues --- 0.05435 0.05611 0.05612 0.06235 0.06668 Eigenvalues --- 0.08041 0.08823 0.11302 0.11942 0.12541 Eigenvalues --- 0.13566 0.15805 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16048 0.16083 0.16775 Eigenvalues --- 0.21707 0.21909 0.23313 0.25652 0.28714 Eigenvalues --- 0.28882 0.29198 0.30248 0.31751 0.34002 Eigenvalues --- 0.34013 0.34039 0.34087 0.34143 0.34190 Eigenvalues --- 0.34230 0.34262 0.34295 0.34328 0.34341 Eigenvalues --- 0.35641 0.37894 0.38988 0.53577 0.55167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.29326838D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85964 0.14036 Iteration 1 RMS(Cart)= 0.00542555 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 0.00031 0.00010 0.00061 0.00072 2.05933 R2 2.05862 0.00042 0.00022 0.00068 0.00090 2.05952 R3 2.06263 0.00028 0.00012 0.00053 0.00065 2.06328 R4 2.88270 0.00073 -0.00041 0.00289 0.00248 2.88518 R5 2.89302 -0.00041 -0.00074 0.00010 -0.00064 2.89238 R6 2.88270 0.00073 -0.00041 0.00289 0.00248 2.88518 R7 2.70091 -0.00003 0.00052 -0.00087 -0.00035 2.70056 R8 2.06372 0.00037 0.00009 0.00080 0.00089 2.06461 R9 2.06372 0.00037 0.00009 0.00080 0.00089 2.06461 R10 2.88007 0.00004 -0.00035 0.00079 0.00044 2.88051 R11 2.06056 0.00047 0.00018 0.00090 0.00108 2.06164 R12 2.06056 0.00047 0.00018 0.00090 0.00108 2.06164 R13 2.85473 0.00032 -0.00023 0.00135 0.00112 2.85585 R14 2.05874 0.00051 0.00006 0.00119 0.00125 2.05999 R15 2.05874 0.00051 0.00006 0.00119 0.00125 2.05999 R16 2.73556 -0.00052 0.00067 -0.00226 -0.00159 2.73397 R17 2.05862 0.00042 0.00022 0.00068 0.00090 2.05952 R18 2.05862 0.00031 0.00010 0.00061 0.00072 2.05933 R19 2.06263 0.00028 0.00012 0.00053 0.00065 2.06328 R20 1.80980 0.00055 0.00022 0.00052 0.00075 1.81054 R21 2.45807 -0.00040 0.00110 -0.00232 -0.00122 2.45685 A1 1.90006 -0.00010 0.00005 -0.00055 -0.00050 1.89956 A2 1.89048 -0.00006 0.00015 -0.00077 -0.00062 1.88985 A3 1.92581 0.00014 -0.00017 0.00097 0.00079 1.92661 A4 1.87396 0.00002 0.00027 -0.00028 -0.00001 1.87394 A5 1.94951 0.00006 -0.00023 0.00085 0.00061 1.95012 A6 1.92233 -0.00006 -0.00004 -0.00029 -0.00034 1.92200 A7 1.95360 -0.00013 -0.00033 -0.00189 -0.00223 1.95137 A8 1.93262 0.00001 0.00024 -0.00043 -0.00019 1.93243 A9 1.90705 0.00018 0.00039 0.00238 0.00278 1.90983 A10 1.95360 -0.00013 -0.00033 -0.00189 -0.00223 1.95137 A11 1.80506 -0.00011 -0.00036 -0.00028 -0.00063 1.80443 A12 1.90705 0.00018 0.00039 0.00238 0.00277 1.90983 A13 1.87334 0.00023 0.00012 0.00021 0.00033 1.87367 A14 1.87334 0.00023 0.00012 0.00021 0.00033 1.87367 A15 2.02090 -0.00090 -0.00152 -0.00110 -0.00261 2.01828 A16 1.85959 -0.00016 0.00049 -0.00059 -0.00010 1.85949 A17 1.91476 0.00031 0.00046 0.00064 0.00110 1.91586 A18 1.91476 0.00031 0.00046 0.00064 0.00110 1.91586 A19 1.93195 0.00005 -0.00001 -0.00012 -0.00013 1.93182 A20 1.93195 0.00005 -0.00001 -0.00012 -0.00013 1.93182 A21 1.93041 -0.00035 -0.00052 -0.00029 -0.00081 1.92960 A22 1.87384 -0.00013 0.00008 -0.00113 -0.00105 1.87279 A23 1.89713 0.00019 0.00025 0.00083 0.00108 1.89821 A24 1.89713 0.00019 0.00025 0.00083 0.00108 1.89821 A25 1.96020 0.00008 0.00048 -0.00067 -0.00020 1.96000 A26 1.96020 0.00008 0.00048 -0.00067 -0.00020 1.96000 A27 1.88341 -0.00045 -0.00146 0.00099 -0.00047 1.88294 A28 1.90764 -0.00016 0.00042 -0.00202 -0.00159 1.90605 A29 1.87411 0.00023 0.00000 0.00132 0.00132 1.87543 A30 1.87411 0.00023 0.00000 0.00132 0.00132 1.87543 A31 1.94951 0.00006 -0.00023 0.00085 0.00061 1.95012 A32 1.92581 0.00014 -0.00017 0.00097 0.00079 1.92661 A33 1.92233 -0.00006 -0.00004 -0.00029 -0.00034 1.92200 A34 1.90006 -0.00010 0.00005 -0.00055 -0.00050 1.89956 A35 1.87396 0.00002 0.00027 -0.00028 -0.00001 1.87394 A36 1.89048 -0.00006 0.00015 -0.00077 -0.00062 1.88985 A37 1.89541 0.00013 -0.00115 0.00265 0.00150 1.89691 A38 1.95072 -0.00049 -0.00223 0.00218 -0.00005 1.95067 D1 0.94018 0.00010 0.00238 0.00753 0.00991 0.95009 D2 3.13332 -0.00015 0.00187 0.00329 0.00516 3.13848 D3 -1.04850 0.00020 0.00277 0.00751 0.01028 -1.03822 D4 -1.17591 0.00009 0.00259 0.00699 0.00958 -1.16633 D5 1.01723 -0.00016 0.00208 0.00275 0.00483 1.02206 D6 3.11859 0.00019 0.00298 0.00698 0.00995 3.12854 D7 3.02647 0.00007 0.00242 0.00700 0.00942 3.03590 D8 -1.06357 -0.00018 0.00192 0.00276 0.00468 -1.05889 D9 1.03779 0.00017 0.00281 0.00698 0.00980 1.04759 D10 -1.05419 -0.00006 0.00025 -0.00199 -0.00174 -1.05593 D11 -3.04741 -0.00011 -0.00044 -0.00150 -0.00194 -3.04935 D12 1.09079 -0.00009 -0.00010 -0.00175 -0.00184 1.08895 D13 3.04741 0.00011 0.00044 0.00150 0.00194 3.04935 D14 1.05419 0.00006 -0.00025 0.00199 0.00174 1.05593 D15 -1.09079 0.00009 0.00010 0.00174 0.00184 -1.08895 D16 0.99661 0.00002 0.00034 -0.00024 0.00010 0.99671 D17 -0.99661 -0.00002 -0.00034 0.00024 -0.00010 -0.99671 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01723 0.00016 -0.00208 -0.00275 -0.00483 -1.02206 D20 -3.13332 0.00015 -0.00187 -0.00329 -0.00516 -3.13848 D21 1.06357 0.00018 -0.00192 -0.00276 -0.00468 1.05889 D22 1.17591 -0.00009 -0.00259 -0.00699 -0.00958 1.16633 D23 -0.94018 -0.00010 -0.00238 -0.00753 -0.00991 -0.95009 D24 -3.02647 -0.00007 -0.00242 -0.00700 -0.00942 -3.03590 D25 -3.11859 -0.00019 -0.00298 -0.00697 -0.00995 -3.12854 D26 1.04850 -0.00020 -0.00277 -0.00751 -0.01028 1.03822 D27 -1.03779 -0.00017 -0.00281 -0.00698 -0.00979 -1.04759 D28 -1.05847 -0.00012 -0.00040 -0.00122 -0.00162 -1.06009 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.05847 0.00012 0.00040 0.00122 0.00162 1.06009 D31 1.03782 -0.00004 0.00004 -0.00078 -0.00074 1.03708 D32 -1.03782 0.00004 -0.00004 0.00078 0.00074 -1.03708 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.12236 -0.00013 -0.00053 -0.00079 -0.00132 -3.12368 D35 1.08519 -0.00004 -0.00061 0.00077 0.00016 1.08535 D36 -1.01858 -0.00009 -0.00057 -0.00001 -0.00058 -1.01917 D37 -1.08519 0.00004 0.00061 -0.00077 -0.00016 -1.08535 D38 3.12236 0.00013 0.00053 0.00079 0.00132 3.12368 D39 1.01858 0.00009 0.00057 0.00001 0.00058 1.01917 D40 -1.07931 0.00004 -0.00065 0.00185 0.00120 -1.07811 D41 1.07931 -0.00004 0.00065 -0.00185 -0.00120 1.07811 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 1.04510 0.00001 -0.00083 0.00207 0.00124 1.04634 D44 -3.07946 -0.00007 0.00047 -0.00164 -0.00117 -3.08063 D45 -1.01718 -0.00003 -0.00018 0.00021 0.00003 -1.01715 D46 3.07946 0.00007 -0.00047 0.00164 0.00117 3.08063 D47 -1.04510 -0.00001 0.00083 -0.00207 -0.00124 -1.04634 D48 1.01718 0.00003 0.00018 -0.00021 -0.00003 1.01715 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.02487 0.00003 0.00025 -0.00050 -0.00025 1.02462 D51 -1.02487 -0.00003 -0.00025 0.00050 0.00025 -1.02462 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.021321 0.001800 NO RMS Displacement 0.005429 0.001200 NO Predicted change in Energy=-1.556943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.958189 -0.193226 2.149092 2 6 0 -2.131345 -0.793394 1.256133 3 1 0 -1.481017 -1.667372 1.287997 4 1 0 -3.161998 -1.152994 1.279724 5 6 0 -1.895016 0.041654 0.000000 6 6 0 -0.507867 0.688571 0.000001 7 1 0 -0.451903 1.339550 0.875642 8 1 0 -0.451903 1.339553 -0.875639 9 6 0 0.670718 -0.278089 0.000000 10 1 0 0.639396 -0.923945 -0.878697 11 1 0 0.639396 -0.923947 0.878695 12 6 0 1.978391 0.479452 0.000000 13 1 0 2.097180 1.099585 -0.888618 14 1 0 2.097180 1.099582 0.888620 15 6 0 -2.131346 -0.793390 -1.256136 16 1 0 -1.481018 -1.667367 -1.288003 17 1 0 -1.958190 -0.193219 -2.149093 18 1 0 -3.161999 -1.152989 -1.279727 19 8 0 -2.782467 1.161784 0.000002 20 1 0 -3.684466 0.838754 0.000002 21 8 0 3.053008 -0.489203 -0.000001 22 8 0 4.219504 0.084878 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089753 0.000000 3 H 1.772649 1.089852 0.000000 4 H 1.768081 1.091840 1.757939 0.000000 5 C 2.162812 1.526770 2.179701 2.161046 0.000000 6 C 2.738538 2.531752 2.855944 3.474688 1.530583 7 H 2.497994 2.741304 3.204792 3.704142 2.129286 8 H 3.710432 3.451730 3.844735 4.266496 2.129286 9 C 3.396609 3.113674 2.866881 4.134352 2.585581 10 H 4.055726 3.500222 3.121442 4.377424 2.850919 11 H 2.982501 2.799377 2.283935 3.829345 2.850919 12 C 4.535168 4.481956 4.270279 5.543119 3.898070 13 H 5.229250 5.105267 5.019680 6.118396 4.224511 14 H 4.439162 4.647456 4.540818 5.734633 4.224511 15 C 3.462045 2.512269 2.767559 2.760823 1.526770 16 H 3.770200 2.767559 2.576000 3.111832 2.179701 17 H 4.298185 3.462045 3.770200 3.758605 2.162812 18 H 3.758605 2.760823 3.111832 2.559451 2.161046 19 O 2.670969 2.413410 3.369989 2.672065 1.429077 20 H 2.943400 2.579527 3.576980 2.424401 1.958954 21 O 5.460613 5.343025 4.858436 6.380017 4.976420 22 O 6.546742 6.533186 6.101250 7.593194 6.114673 6 7 8 9 10 6 C 0.000000 7 H 1.092545 0.000000 8 H 1.092545 1.751281 0.000000 9 C 1.524302 2.154945 2.154945 0.000000 10 H 2.165302 3.064646 2.512840 1.090972 0.000000 11 H 2.165302 2.512840 3.064646 1.090972 1.757392 12 C 2.495037 2.722654 2.722654 1.511250 2.129446 13 H 2.782957 3.109344 2.560387 2.173113 2.493974 14 H 2.782957 2.560387 3.109344 2.173113 3.056666 15 C 2.531752 3.451730 2.741304 3.113675 2.799378 16 H 2.855944 3.844735 3.204791 2.866882 2.283936 17 H 2.738538 3.710432 2.497994 3.396610 2.982502 18 H 3.474688 4.266496 3.704142 4.134352 3.829346 19 O 2.323302 2.495971 2.495972 3.741353 4.102625 20 H 3.180147 3.386297 3.386297 4.496106 4.751316 21 O 3.750598 4.049135 4.049135 2.391626 2.605116 22 O 4.765762 4.915587 4.915587 3.567300 3.821911 11 12 13 14 15 11 H 0.000000 12 C 2.129446 0.000000 13 H 3.056666 1.090100 0.000000 14 H 2.493974 1.090100 1.777238 0.000000 15 C 3.500222 4.481957 4.647456 5.105267 0.000000 16 H 3.121443 4.270280 4.540818 5.019681 1.089852 17 H 4.055726 4.535169 4.439162 5.229250 1.089753 18 H 4.377425 5.543119 5.734633 6.118396 1.091840 19 O 4.102624 4.809505 4.960289 4.960289 2.413410 20 H 4.751316 5.674244 5.855349 5.855349 2.579527 21 O 2.605116 1.446753 2.056087 2.056087 5.343026 22 O 3.821911 2.275583 2.514663 2.514663 6.533186 16 17 18 19 20 16 H 0.000000 17 H 1.772649 0.000000 18 H 1.757939 1.768081 0.000000 19 O 3.369989 2.670969 2.672064 0.000000 20 H 3.576980 2.943401 2.424401 0.958098 0.000000 21 O 4.858437 5.460614 6.380017 6.064530 6.867098 22 O 6.101251 6.546743 7.593194 7.084301 7.939841 21 22 21 O 0.000000 22 O 1.300109 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.951133 -0.195457 -2.149093 2 6 0 2.123478 -0.795858 -1.256133 3 1 0 1.471970 -1.668956 -1.287997 4 1 0 3.153645 -1.156849 -1.279724 5 6 0 1.888277 0.039508 0.000000 6 6 0 0.502003 0.688298 -0.000001 7 1 0 0.446918 1.339353 -0.875643 8 1 0 0.446919 1.339355 0.875639 9 6 0 -0.677887 -0.276769 0.000000 10 1 0 -0.647437 -0.922667 0.878697 11 1 0 -0.647437 -0.922669 -0.878695 12 6 0 -1.984535 0.482537 -0.000001 13 1 0 -2.102487 1.102830 0.888618 14 1 0 -2.102487 1.102827 -0.888620 15 6 0 2.123479 -0.795854 1.256135 16 1 0 1.471971 -1.668952 1.288003 17 1 0 1.951134 -0.195449 2.149093 18 1 0 3.153645 -1.156844 1.279727 19 8 0 2.777240 1.158440 -0.000002 20 1 0 3.678802 0.834191 -0.000002 21 8 0 -3.060459 -0.484666 0.000001 22 8 0 -4.226179 0.090990 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0388261 0.5748383 0.5695927 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 475.6092738446 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 = 475.5948484143 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r019-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000255 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045144389 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024989 0.000068409 0.000022114 2 6 -0.000080993 -0.000040913 -0.000076280 3 1 0.000005709 -0.000016159 -0.000034127 4 1 -0.000092162 -0.000019040 0.000008210 5 6 -0.000114997 0.000250455 0.000000006 6 6 0.000144616 0.000036282 0.000000011 7 1 0.000009361 0.000041422 0.000045214 8 1 0.000009362 0.000041427 -0.000045219 9 6 0.000054617 -0.000025130 -0.000000018 10 1 0.000017859 -0.000032530 -0.000029155 11 1 0.000017861 -0.000032536 0.000029167 12 6 0.000233468 -0.000110463 -0.000000012 13 1 -0.000016276 0.000109073 -0.000055649 14 1 -0.000016274 0.000109082 0.000055662 15 6 -0.000080990 -0.000040914 0.000076274 16 1 0.000005717 -0.000016161 0.000034126 17 1 0.000024986 0.000068405 -0.000022112 18 1 -0.000092160 -0.000019039 -0.000008208 19 8 0.000361380 -0.000250634 0.000000000 20 1 -0.000151549 -0.000105185 -0.000000002 21 8 -0.000505774 -0.000254577 -0.000000003 22 8 0.000241247 0.000238726 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505774 RMS 0.000119016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408752 RMS 0.000079515 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.39D-05 DEPred=-1.56D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.0454D-01 1.1317D-01 Trust test= 8.93D-01 RLast= 3.77D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00291 0.00295 0.00323 0.00492 Eigenvalues --- 0.00846 0.01111 0.03193 0.03770 0.04277 Eigenvalues --- 0.04805 0.04899 0.05257 0.05314 0.05425 Eigenvalues --- 0.05430 0.05609 0.05610 0.06581 0.06676 Eigenvalues --- 0.08077 0.08809 0.11282 0.11938 0.12524 Eigenvalues --- 0.13566 0.15915 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16062 0.16164 0.16792 Eigenvalues --- 0.21648 0.22051 0.23858 0.25953 0.27464 Eigenvalues --- 0.28882 0.29034 0.30272 0.31355 0.33727 Eigenvalues --- 0.34002 0.34016 0.34039 0.34143 0.34192 Eigenvalues --- 0.34219 0.34262 0.34295 0.34324 0.34328 Eigenvalues --- 0.34736 0.37381 0.39726 0.53687 0.56981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.26030807D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87955 0.10269 0.01776 Iteration 1 RMS(Cart)= 0.00145188 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00006 -0.00007 0.00029 0.00022 2.05956 R2 2.05952 0.00002 -0.00008 0.00021 0.00013 2.05965 R3 2.06328 0.00009 -0.00006 0.00037 0.00030 2.06358 R4 2.88518 -0.00004 -0.00035 0.00044 0.00008 2.88526 R5 2.89238 0.00022 -0.00002 0.00063 0.00061 2.89300 R6 2.88518 -0.00004 -0.00035 0.00044 0.00008 2.88526 R7 2.70056 -0.00041 0.00011 -0.00103 -0.00092 2.69964 R8 2.06461 0.00006 -0.00010 0.00034 0.00024 2.06485 R9 2.06461 0.00006 -0.00010 0.00034 0.00024 2.06485 R10 2.88051 0.00002 -0.00010 0.00020 0.00010 2.88061 R11 2.06164 0.00004 -0.00011 0.00032 0.00021 2.06185 R12 2.06164 0.00004 -0.00011 0.00032 0.00021 2.06185 R13 2.85585 -0.00001 -0.00016 0.00023 0.00007 2.85591 R14 2.05999 0.00011 -0.00014 0.00052 0.00038 2.06037 R15 2.05999 0.00011 -0.00014 0.00052 0.00038 2.06037 R16 2.73397 -0.00019 0.00028 -0.00083 -0.00055 2.73342 R17 2.05952 0.00002 -0.00008 0.00021 0.00013 2.05965 R18 2.05933 0.00006 -0.00007 0.00029 0.00022 2.05956 R19 2.06328 0.00009 -0.00006 0.00037 0.00030 2.06358 R20 1.81054 0.00018 -0.00006 0.00043 0.00037 1.81091 R21 2.45685 0.00032 0.00029 0.00012 0.00040 2.45725 A1 1.89956 0.00004 0.00007 0.00011 0.00018 1.89974 A2 1.88985 0.00002 0.00009 -0.00004 0.00005 1.88991 A3 1.92661 -0.00006 -0.00012 -0.00018 -0.00030 1.92631 A4 1.87394 0.00001 0.00004 0.00008 0.00012 1.87406 A5 1.95012 -0.00003 -0.00010 0.00001 -0.00010 1.95002 A6 1.92200 0.00002 0.00003 0.00003 0.00007 1.92207 A7 1.95137 0.00007 0.00023 0.00043 0.00066 1.95203 A8 1.93243 -0.00009 0.00005 -0.00050 -0.00045 1.93198 A9 1.90983 -0.00002 -0.00028 -0.00011 -0.00039 1.90943 A10 1.95137 0.00007 0.00023 0.00043 0.00066 1.95203 A11 1.80443 -0.00002 0.00003 -0.00013 -0.00010 1.80433 A12 1.90983 -0.00002 -0.00028 -0.00011 -0.00039 1.90943 A13 1.87367 -0.00004 -0.00002 -0.00005 -0.00007 1.87359 A14 1.87367 -0.00004 -0.00002 -0.00005 -0.00007 1.87359 A15 2.01828 0.00016 0.00012 0.00030 0.00042 2.01870 A16 1.85949 0.00002 0.00007 -0.00025 -0.00018 1.85931 A17 1.91586 -0.00005 -0.00007 0.00000 -0.00007 1.91579 A18 1.91586 -0.00005 -0.00007 0.00000 -0.00007 1.91579 A19 1.93182 0.00004 0.00001 0.00022 0.00023 1.93205 A20 1.93182 0.00004 0.00001 0.00022 0.00023 1.93205 A21 1.92960 -0.00011 0.00003 -0.00062 -0.00059 1.92902 A22 1.87279 -0.00002 0.00014 -0.00020 -0.00007 1.87272 A23 1.89821 0.00003 -0.00010 0.00020 0.00010 1.89831 A24 1.89821 0.00003 -0.00010 0.00020 0.00010 1.89831 A25 1.96000 0.00003 0.00008 -0.00006 0.00003 1.96003 A26 1.96000 0.00003 0.00008 -0.00006 0.00003 1.96003 A27 1.88294 -0.00016 -0.00013 -0.00055 -0.00068 1.88226 A28 1.90605 -0.00005 0.00025 -0.00072 -0.00048 1.90558 A29 1.87543 0.00008 -0.00016 0.00074 0.00058 1.87601 A30 1.87543 0.00008 -0.00016 0.00074 0.00058 1.87601 A31 1.95012 -0.00003 -0.00010 0.00001 -0.00010 1.95002 A32 1.92661 -0.00006 -0.00012 -0.00018 -0.00030 1.92631 A33 1.92200 0.00002 0.00003 0.00003 0.00007 1.92207 A34 1.89956 0.00004 0.00007 0.00011 0.00018 1.89974 A35 1.87394 0.00001 0.00004 0.00008 0.00012 1.87406 A36 1.88985 0.00002 0.00009 -0.00004 0.00005 1.88991 A37 1.89691 -0.00009 -0.00033 -0.00005 -0.00038 1.89653 A38 1.95067 -0.00026 -0.00028 -0.00073 -0.00100 1.94966 D1 0.95009 -0.00004 -0.00089 -0.00127 -0.00216 0.94793 D2 3.13848 0.00005 -0.00039 -0.00076 -0.00115 3.13734 D3 -1.03822 -0.00004 -0.00089 -0.00129 -0.00218 -1.04040 D4 -1.16633 -0.00003 -0.00083 -0.00128 -0.00211 -1.16844 D5 1.02206 0.00005 -0.00032 -0.00078 -0.00110 1.02097 D6 3.12854 -0.00003 -0.00082 -0.00131 -0.00213 3.12641 D7 3.03590 -0.00004 -0.00083 -0.00141 -0.00224 3.03366 D8 -1.05889 0.00004 -0.00032 -0.00091 -0.00123 -1.06012 D9 1.04759 -0.00004 -0.00082 -0.00143 -0.00226 1.04533 D10 -1.05593 -0.00001 0.00024 -0.00017 0.00007 -1.05586 D11 -3.04935 0.00001 0.00018 0.00017 0.00035 -3.04900 D12 1.08895 0.00000 0.00021 0.00000 0.00021 1.08916 D13 3.04935 -0.00001 -0.00018 -0.00017 -0.00035 3.04900 D14 1.05593 0.00001 -0.00024 0.00017 -0.00007 1.05586 D15 -1.08895 0.00000 -0.00021 0.00000 -0.00021 -1.08916 D16 0.99671 -0.00001 0.00003 -0.00017 -0.00014 0.99657 D17 -0.99671 0.00001 -0.00003 0.00017 0.00014 -0.99657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.02206 -0.00005 0.00032 0.00078 0.00110 -1.02097 D20 -3.13848 -0.00005 0.00039 0.00076 0.00115 -3.13734 D21 1.05889 -0.00004 0.00032 0.00091 0.00123 1.06012 D22 1.16633 0.00003 0.00083 0.00128 0.00211 1.16844 D23 -0.95009 0.00004 0.00089 0.00127 0.00216 -0.94793 D24 -3.03590 0.00004 0.00083 0.00141 0.00224 -3.03366 D25 -3.12854 0.00003 0.00082 0.00131 0.00213 -3.12641 D26 1.03822 0.00004 0.00089 0.00129 0.00218 1.04040 D27 -1.04759 0.00004 0.00082 0.00143 0.00226 -1.04533 D28 -1.06009 0.00006 0.00014 0.00038 0.00052 -1.05956 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.06009 -0.00006 -0.00014 -0.00038 -0.00052 1.05957 D31 1.03708 0.00001 0.00009 0.00001 0.00011 1.03719 D32 -1.03708 -0.00001 -0.00009 -0.00001 -0.00011 -1.03719 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.12368 0.00003 0.00009 0.00017 0.00026 -3.12342 D35 1.08535 0.00000 -0.00010 0.00014 0.00004 1.08539 D36 -1.01917 0.00002 0.00000 0.00015 0.00015 -1.01902 D37 -1.08535 0.00000 0.00010 -0.00014 -0.00004 -1.08539 D38 3.12368 -0.00003 -0.00009 -0.00017 -0.00026 3.12342 D39 1.01917 -0.00002 0.00000 -0.00015 -0.00015 1.01902 D40 -1.07811 0.00001 -0.00023 0.00052 0.00029 -1.07782 D41 1.07811 -0.00001 0.00023 -0.00052 -0.00029 1.07782 D42 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D43 1.04634 0.00001 -0.00025 0.00053 0.00028 1.04661 D44 -3.08063 -0.00001 0.00020 -0.00051 -0.00031 -3.08094 D45 -1.01715 0.00000 -0.00003 0.00001 -0.00001 -1.01716 D46 3.08063 0.00001 -0.00020 0.00051 0.00031 3.08094 D47 -1.04634 -0.00001 0.00025 -0.00053 -0.00028 -1.04661 D48 1.01715 0.00000 0.00003 -0.00001 0.00001 1.01716 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.02462 0.00001 0.00006 -0.00004 0.00002 1.02464 D51 -1.02462 -0.00001 -0.00006 0.00004 -0.00002 -1.02464 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005336 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-1.343132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957095 -0.193962 2.148982 2 6 0 -2.132253 -0.793692 1.255976 3 1 0 -1.483841 -1.669203 1.287064 4 1 0 -3.163894 -1.150904 1.280120 5 6 0 -1.894672 0.041318 0.000000 6 6 0 -0.507059 0.688008 0.000001 7 1 0 -0.451042 1.339138 0.875687 8 1 0 -0.451042 1.339142 -0.875682 9 6 0 0.671718 -0.278500 -0.000001 10 1 0 0.640768 -0.924469 -0.878766 11 1 0 0.640768 -0.924472 0.878762 12 6 0 1.978859 0.480028 0.000000 13 1 0 2.097106 1.100600 -0.888632 14 1 0 2.097106 1.100596 0.888635 15 6 0 -2.132253 -0.793688 -1.255978 16 1 0 -1.483840 -1.669198 -1.287069 17 1 0 -1.957095 -0.193955 -2.148982 18 1 0 -3.163893 -1.150900 -1.280123 19 8 0 -2.781417 1.161385 0.000002 20 1 0 -3.683592 0.838270 0.000002 21 8 0 3.053318 -0.488366 -0.000002 22 8 0 4.219395 0.087051 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089870 0.000000 3 H 1.772910 1.089920 0.000000 4 H 1.768339 1.092000 1.758198 0.000000 5 C 2.162724 1.526814 2.179724 2.161254 0.000000 6 C 2.738356 2.532620 2.857810 3.475496 1.530908 7 H 2.497974 2.742272 3.207182 3.704516 2.129609 8 H 3.710417 3.452451 3.846333 4.267009 2.129609 9 C 3.396459 3.115310 2.870021 4.136631 2.586241 10 H 4.055834 3.501981 3.124005 4.380355 2.851917 11 H 2.982616 2.801614 2.288077 3.832468 2.851917 12 C 4.534767 4.483423 4.273875 5.544957 3.898296 13 H 5.228721 5.106384 5.022811 6.119711 4.224457 14 H 4.438570 4.648736 4.544635 5.735907 4.224457 15 C 3.461807 2.511954 2.766591 2.761101 1.526814 16 H 3.769183 2.766591 2.574132 3.111537 2.179724 17 H 4.297965 3.461807 3.769183 3.759103 2.162724 18 H 3.759103 2.761101 3.111537 2.560242 2.161254 19 O 2.671065 2.412718 3.369341 2.670518 1.428589 20 H 2.943538 2.578260 3.575312 2.421900 1.958409 21 O 5.459766 5.344236 4.861761 6.382115 4.976261 22 O 6.545695 6.534265 6.104741 7.595011 6.114238 6 7 8 9 10 6 C 0.000000 7 H 1.092673 0.000000 8 H 1.092673 1.751368 0.000000 9 C 1.524353 2.155034 2.155034 0.000000 10 H 2.165599 3.064975 2.513164 1.091083 0.000000 11 H 2.165599 2.513164 3.064975 1.091083 1.757528 12 C 2.494602 2.722006 2.722005 1.511284 2.129631 13 H 2.782368 3.108501 2.559322 2.173318 2.494378 14 H 2.782368 2.559322 3.108501 2.173318 3.057044 15 C 2.532620 3.452451 2.742272 3.115310 2.801614 16 H 2.857809 3.846332 3.207183 2.870021 2.288076 17 H 2.738356 3.710417 2.497974 3.396458 2.982615 18 H 3.475496 4.267009 3.704516 4.136630 3.832467 19 O 2.323100 2.495810 2.495810 3.741312 4.102971 20 H 3.180086 3.386307 3.386307 4.496210 4.751797 21 O 3.749685 4.048104 4.048103 2.390829 2.604383 22 O 4.764506 4.914014 4.914014 3.566460 3.821253 11 12 13 14 15 11 H 0.000000 12 C 2.129631 0.000000 13 H 3.057044 1.090302 0.000000 14 H 2.494378 1.090302 1.777266 0.000000 15 C 3.501981 4.483422 4.648736 5.106384 0.000000 16 H 3.124004 4.273875 4.544635 5.022810 1.089920 17 H 4.055834 4.534767 4.438569 5.228721 1.089870 18 H 4.380354 5.544956 5.735907 6.119711 1.092000 19 O 4.102971 4.808791 4.959168 4.959169 2.412718 20 H 4.751797 5.673772 5.854482 5.854482 2.578260 21 O 2.604383 1.446461 2.056409 2.056409 5.344235 22 O 3.821253 2.274738 2.514171 2.514172 6.534265 16 17 18 19 20 16 H 0.000000 17 H 1.772910 0.000000 18 H 1.758198 1.768339 0.000000 19 O 3.369341 2.671065 2.670518 0.000000 20 H 3.575312 2.943538 2.421901 0.958292 0.000000 21 O 4.861760 5.459765 6.382114 6.063482 6.866289 22 O 6.104740 6.545694 7.595010 7.082766 7.938611 21 22 21 O 0.000000 22 O 1.300323 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.950289 -0.195584 -2.148982 2 6 0 2.124874 -0.795481 -1.255976 3 1 0 1.475623 -1.670371 -1.287064 4 1 0 3.156171 -1.153681 -1.280120 5 6 0 1.888092 0.039756 0.000000 6 6 0 0.501099 0.687774 -0.000002 7 1 0 0.445705 1.338958 -0.875687 8 1 0 0.445705 1.338961 0.875681 9 6 0 -0.678603 -0.277605 0.000000 10 1 0 -0.648271 -0.923604 0.878766 11 1 0 -0.648272 -0.923607 -0.878762 12 6 0 -1.985017 0.482174 -0.000001 13 1 0 -2.102670 1.102859 0.888632 14 1 0 -2.102670 1.102856 -0.888635 15 6 0 2.124874 -0.795477 1.255978 16 1 0 1.475623 -1.670367 1.287068 17 1 0 1.950290 -0.195577 2.148982 18 1 0 3.156171 -1.153677 1.280123 19 8 0 2.775909 1.158973 -0.000002 20 1 0 3.677775 0.834994 -0.000002 21 8 0 -3.060403 -0.485190 0.000002 22 8 0 -4.225928 0.091342 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0390712 0.5748203 0.5695635 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 475.6016135076 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 = 475.5871889791 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r019-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000105 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045145578 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002086 -0.000001999 -0.000012319 2 6 0.000029369 -0.000026709 -0.000000873 3 1 -0.000003383 0.000016970 -0.000005559 4 1 0.000013915 0.000014763 -0.000012625 5 6 -0.000062730 0.000103522 -0.000000005 6 6 0.000012041 -0.000050525 0.000000000 7 1 -0.000011239 -0.000021568 -0.000010348 8 1 -0.000011244 -0.000021569 0.000010346 9 6 -0.000059740 0.000023907 0.000000003 10 1 0.000003149 0.000017575 0.000014778 11 1 0.000003146 0.000017570 -0.000014776 12 6 0.000043336 -0.000097104 -0.000000001 13 1 -0.000007282 -0.000010457 0.000022186 14 1 -0.000007281 -0.000010461 -0.000022189 15 6 0.000029366 -0.000026714 0.000000874 16 1 -0.000003391 0.000016971 0.000005558 17 1 -0.000002084 -0.000001998 0.000012317 18 1 0.000013914 0.000014764 0.000012625 19 8 -0.000008085 -0.000056650 0.000000002 20 1 0.000018726 0.000012158 0.000000000 21 8 -0.000215770 0.000025766 0.000000007 22 8 0.000227352 0.000061787 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227352 RMS 0.000047411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230814 RMS 0.000029174 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-06 DEPred=-1.34D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-03 DXNew= 5.0454D-01 2.5849D-02 Trust test= 8.85D-01 RLast= 8.62D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00291 0.00295 0.00323 0.00492 Eigenvalues --- 0.00846 0.01111 0.03190 0.03772 0.04274 Eigenvalues --- 0.04850 0.04898 0.05219 0.05316 0.05427 Eigenvalues --- 0.05431 0.05606 0.05611 0.06596 0.06672 Eigenvalues --- 0.08068 0.08816 0.11275 0.11934 0.12527 Eigenvalues --- 0.13563 0.15849 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16084 0.16139 0.16943 Eigenvalues --- 0.21672 0.22513 0.23974 0.26506 0.28882 Eigenvalues --- 0.29003 0.29294 0.29905 0.31930 0.34002 Eigenvalues --- 0.34003 0.34039 0.34070 0.34143 0.34195 Eigenvalues --- 0.34227 0.34262 0.34295 0.34328 0.34397 Eigenvalues --- 0.35147 0.37232 0.39298 0.51985 0.57276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.43828561D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89511 0.09173 0.01289 0.00027 Iteration 1 RMS(Cart)= 0.00021426 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 -0.00001 -0.00003 0.00003 -0.00001 2.05955 R2 2.05965 -0.00002 -0.00002 0.00000 -0.00003 2.05962 R3 2.06358 -0.00002 -0.00004 0.00002 -0.00002 2.06356 R4 2.88526 -0.00003 -0.00004 -0.00005 -0.00009 2.88517 R5 2.89300 -0.00005 -0.00006 -0.00005 -0.00010 2.89289 R6 2.88526 -0.00003 -0.00004 -0.00005 -0.00009 2.88517 R7 2.69964 -0.00004 0.00010 -0.00029 -0.00019 2.69945 R8 2.06485 -0.00002 -0.00004 0.00000 -0.00003 2.06482 R9 2.06485 -0.00002 -0.00004 0.00000 -0.00003 2.06482 R10 2.88061 -0.00003 -0.00002 -0.00006 -0.00007 2.88054 R11 2.06185 -0.00002 -0.00004 0.00000 -0.00004 2.06181 R12 2.06185 -0.00002 -0.00004 0.00000 -0.00004 2.06181 R13 2.85591 0.00002 -0.00002 0.00008 0.00006 2.85597 R14 2.06037 -0.00003 -0.00006 0.00003 -0.00003 2.06035 R15 2.06037 -0.00003 -0.00006 0.00003 -0.00003 2.06035 R16 2.73342 -0.00005 0.00008 -0.00027 -0.00018 2.73323 R17 2.05965 -0.00002 -0.00002 0.00000 -0.00003 2.05962 R18 2.05956 -0.00001 -0.00003 0.00003 -0.00001 2.05955 R19 2.06358 -0.00002 -0.00004 0.00002 -0.00002 2.06356 R20 1.81091 -0.00002 -0.00005 0.00005 0.00000 1.81091 R21 2.45725 0.00023 -0.00002 0.00039 0.00037 2.45762 A1 1.89974 0.00001 -0.00001 0.00007 0.00006 1.89980 A2 1.88991 0.00001 0.00000 0.00004 0.00004 1.88995 A3 1.92631 0.00000 0.00002 -0.00007 -0.00005 1.92626 A4 1.87406 0.00001 -0.00001 0.00011 0.00010 1.87416 A5 1.95002 -0.00001 0.00000 -0.00004 -0.00003 1.94999 A6 1.92207 -0.00002 0.00000 -0.00011 -0.00011 1.92196 A7 1.95203 -0.00001 -0.00004 -0.00011 -0.00015 1.95188 A8 1.93198 0.00000 0.00005 -0.00023 -0.00018 1.93181 A9 1.90943 0.00000 0.00001 0.00011 0.00012 1.90955 A10 1.95203 -0.00001 -0.00004 -0.00011 -0.00015 1.95188 A11 1.80433 0.00002 0.00002 0.00026 0.00028 1.80462 A12 1.90943 0.00000 0.00001 0.00011 0.00012 1.90955 A13 1.87359 -0.00001 0.00000 -0.00009 -0.00008 1.87351 A14 1.87359 -0.00001 0.00000 -0.00009 -0.00008 1.87351 A15 2.01870 0.00000 -0.00001 0.00002 0.00001 2.01872 A16 1.85931 0.00001 0.00002 0.00008 0.00010 1.85941 A17 1.91579 0.00000 -0.00001 0.00004 0.00003 1.91582 A18 1.91579 0.00000 -0.00001 0.00004 0.00003 1.91582 A19 1.93205 -0.00001 -0.00002 0.00002 -0.00001 1.93204 A20 1.93205 -0.00001 -0.00002 0.00002 -0.00001 1.93204 A21 1.92902 0.00003 0.00007 0.00000 0.00008 1.92909 A22 1.87272 0.00001 0.00002 -0.00001 0.00001 1.87273 A23 1.89831 -0.00001 -0.00002 -0.00002 -0.00004 1.89827 A24 1.89831 -0.00001 -0.00002 -0.00002 -0.00004 1.89827 A25 1.96003 -0.00002 0.00000 -0.00008 -0.00008 1.95995 A26 1.96003 -0.00002 0.00000 -0.00008 -0.00008 1.95995 A27 1.88226 0.00006 0.00007 0.00014 0.00021 1.88248 A28 1.90558 0.00001 0.00007 -0.00020 -0.00013 1.90545 A29 1.87601 -0.00002 -0.00008 0.00012 0.00005 1.87605 A30 1.87601 -0.00002 -0.00008 0.00012 0.00005 1.87605 A31 1.95002 -0.00001 0.00000 -0.00004 -0.00003 1.94999 A32 1.92631 0.00000 0.00002 -0.00007 -0.00005 1.92626 A33 1.92207 -0.00002 0.00000 -0.00011 -0.00011 1.92196 A34 1.89974 0.00001 -0.00001 0.00007 0.00006 1.89980 A35 1.87406 0.00001 -0.00001 0.00011 0.00010 1.87416 A36 1.88991 0.00001 0.00000 0.00004 0.00004 1.88995 A37 1.89653 0.00001 0.00002 0.00001 0.00002 1.89656 A38 1.94966 0.00011 0.00010 0.00020 0.00030 1.94997 D1 0.94793 0.00002 0.00010 0.00020 0.00030 0.94823 D2 3.13734 -0.00001 0.00006 -0.00019 -0.00014 3.13720 D3 -1.04040 0.00000 0.00010 -0.00013 -0.00003 -1.04043 D4 -1.16844 0.00002 0.00010 0.00018 0.00028 -1.16816 D5 1.02097 -0.00001 0.00006 -0.00022 -0.00016 1.02081 D6 3.12641 0.00000 0.00010 -0.00015 -0.00005 3.12636 D7 3.03366 0.00001 0.00012 0.00014 0.00025 3.03391 D8 -1.06012 -0.00001 0.00007 -0.00026 -0.00018 -1.06030 D9 1.04533 0.00000 0.00011 -0.00019 -0.00008 1.04525 D10 -1.05586 -0.00001 0.00002 -0.00023 -0.00021 -1.05608 D11 -3.04900 -0.00001 -0.00001 -0.00023 -0.00025 -3.04925 D12 1.08916 -0.00001 0.00000 -0.00023 -0.00023 1.08893 D13 3.04900 0.00001 0.00001 0.00023 0.00024 3.04925 D14 1.05586 0.00001 -0.00002 0.00023 0.00021 1.05608 D15 -1.08916 0.00001 0.00000 0.00023 0.00023 -1.08893 D16 0.99657 0.00000 0.00001 0.00000 0.00001 0.99658 D17 -0.99657 0.00000 -0.00001 0.00000 -0.00002 -0.99659 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02097 0.00001 -0.00006 0.00022 0.00016 -1.02081 D20 -3.13734 0.00001 -0.00006 0.00019 0.00014 -3.13720 D21 1.06012 0.00001 -0.00007 0.00026 0.00019 1.06030 D22 1.16844 -0.00002 -0.00010 -0.00018 -0.00028 1.16817 D23 -0.94793 -0.00002 -0.00010 -0.00020 -0.00030 -0.94823 D24 -3.03366 -0.00001 -0.00012 -0.00014 -0.00025 -3.03391 D25 -3.12641 0.00000 -0.00010 0.00015 0.00005 -3.12636 D26 1.04040 0.00000 -0.00010 0.00013 0.00003 1.04043 D27 -1.04533 0.00000 -0.00011 0.00019 0.00008 -1.04525 D28 -1.05956 0.00000 -0.00003 0.00007 0.00004 -1.05953 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.05957 0.00000 0.00003 -0.00007 -0.00004 1.05953 D31 1.03719 0.00000 0.00000 0.00001 0.00001 1.03719 D32 -1.03719 0.00000 0.00000 -0.00001 0.00000 -1.03719 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.12342 -0.00001 -0.00001 -0.00006 -0.00007 -3.12349 D35 1.08539 -0.00001 -0.00001 -0.00008 -0.00008 1.08531 D36 -1.01902 -0.00001 -0.00001 -0.00007 -0.00008 -1.01909 D37 -1.08539 0.00001 0.00001 0.00008 0.00008 -1.08531 D38 3.12342 0.00001 0.00001 0.00006 0.00007 3.12349 D39 1.01902 0.00001 0.00001 0.00007 0.00008 1.01909 D40 -1.07782 0.00001 -0.00005 0.00019 0.00015 -1.07767 D41 1.07782 -0.00001 0.00005 -0.00019 -0.00015 1.07767 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 1.04661 0.00001 -0.00005 0.00021 0.00016 1.04677 D44 -3.08094 -0.00001 0.00005 -0.00018 -0.00013 -3.08107 D45 -1.01716 0.00000 0.00000 0.00001 0.00001 -1.01715 D46 3.08094 0.00001 -0.00005 0.00018 0.00013 3.08107 D47 -1.04661 -0.00001 0.00005 -0.00021 -0.00016 -1.04677 D48 1.01716 0.00000 0.00000 -0.00001 -0.00001 1.01715 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.02464 -0.00001 0.00000 -0.00005 -0.00005 1.02459 D51 -1.02464 0.00001 0.00000 0.00005 0.00005 -1.02459 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.280864D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.092 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5309 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5268 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4286 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5113 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4465 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3003 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 108.8471 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2836 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3693 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.3758 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7281 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1263 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8428 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6944 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.4024 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8428 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.3807 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4024 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.349 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.349 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6632 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5309 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7665 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7665 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6983 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6983 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.5244 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.2988 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.765 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.765 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3013 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.3013 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.8457 -DE/DX = 0.0001 ! ! A28 A(13,12,14) 109.1815 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.4873 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4873 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7281 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3693 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1263 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8471 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.3758 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2836 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6633 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7075 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 54.3123 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.7562 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.6106 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.9469 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.497 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.1303 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.8158 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.7403 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.8929 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.4965 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -174.695 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.4042 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.695 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.4966 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -62.4042 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.0992 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -57.0992 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.497 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.7562 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.7403 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.9469 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.3123 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.8158 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.1303 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6105 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.8929 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.7086 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -180.0 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.7086 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.4265 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -59.4265 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 180.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.9588 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.1882 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -58.3853 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -62.1882 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 178.9587 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.3853 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.7543 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.7543 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 180.0 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.9666 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.5248 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.2791 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.5248 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -59.9666 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 58.2791 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 180.0 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 58.7076 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -58.7076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957095 -0.193962 2.148982 2 6 0 -2.132253 -0.793692 1.255976 3 1 0 -1.483841 -1.669203 1.287064 4 1 0 -3.163894 -1.150904 1.280120 5 6 0 -1.894672 0.041318 0.000000 6 6 0 -0.507059 0.688008 0.000001 7 1 0 -0.451042 1.339138 0.875687 8 1 0 -0.451042 1.339142 -0.875682 9 6 0 0.671718 -0.278500 -0.000001 10 1 0 0.640768 -0.924469 -0.878766 11 1 0 0.640768 -0.924472 0.878762 12 6 0 1.978859 0.480028 0.000000 13 1 0 2.097106 1.100600 -0.888632 14 1 0 2.097106 1.100596 0.888635 15 6 0 -2.132253 -0.793688 -1.255978 16 1 0 -1.483840 -1.669198 -1.287069 17 1 0 -1.957095 -0.193955 -2.148982 18 1 0 -3.163893 -1.150900 -1.280123 19 8 0 -2.781417 1.161385 0.000002 20 1 0 -3.683592 0.838270 0.000002 21 8 0 3.053318 -0.488366 -0.000002 22 8 0 4.219395 0.087051 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089870 0.000000 3 H 1.772910 1.089920 0.000000 4 H 1.768339 1.092000 1.758198 0.000000 5 C 2.162724 1.526814 2.179724 2.161254 0.000000 6 C 2.738356 2.532620 2.857810 3.475496 1.530908 7 H 2.497974 2.742272 3.207182 3.704516 2.129609 8 H 3.710417 3.452451 3.846333 4.267009 2.129609 9 C 3.396459 3.115310 2.870021 4.136631 2.586241 10 H 4.055834 3.501981 3.124005 4.380355 2.851917 11 H 2.982616 2.801614 2.288077 3.832468 2.851917 12 C 4.534767 4.483423 4.273875 5.544957 3.898296 13 H 5.228721 5.106384 5.022811 6.119711 4.224457 14 H 4.438570 4.648736 4.544635 5.735907 4.224457 15 C 3.461807 2.511954 2.766591 2.761101 1.526814 16 H 3.769183 2.766591 2.574132 3.111537 2.179724 17 H 4.297965 3.461807 3.769183 3.759103 2.162724 18 H 3.759103 2.761101 3.111537 2.560242 2.161254 19 O 2.671065 2.412718 3.369341 2.670518 1.428589 20 H 2.943538 2.578260 3.575312 2.421900 1.958409 21 O 5.459766 5.344236 4.861761 6.382115 4.976261 22 O 6.545695 6.534265 6.104741 7.595011 6.114238 6 7 8 9 10 6 C 0.000000 7 H 1.092673 0.000000 8 H 1.092673 1.751368 0.000000 9 C 1.524353 2.155034 2.155034 0.000000 10 H 2.165599 3.064975 2.513164 1.091083 0.000000 11 H 2.165599 2.513164 3.064975 1.091083 1.757528 12 C 2.494602 2.722006 2.722005 1.511284 2.129631 13 H 2.782368 3.108501 2.559322 2.173318 2.494378 14 H 2.782368 2.559322 3.108501 2.173318 3.057044 15 C 2.532620 3.452451 2.742272 3.115310 2.801614 16 H 2.857809 3.846332 3.207183 2.870021 2.288076 17 H 2.738356 3.710417 2.497974 3.396458 2.982615 18 H 3.475496 4.267009 3.704516 4.136630 3.832467 19 O 2.323100 2.495810 2.495810 3.741312 4.102971 20 H 3.180086 3.386307 3.386307 4.496210 4.751797 21 O 3.749685 4.048104 4.048103 2.390829 2.604383 22 O 4.764506 4.914014 4.914014 3.566460 3.821253 11 12 13 14 15 11 H 0.000000 12 C 2.129631 0.000000 13 H 3.057044 1.090302 0.000000 14 H 2.494378 1.090302 1.777266 0.000000 15 C 3.501981 4.483422 4.648736 5.106384 0.000000 16 H 3.124004 4.273875 4.544635 5.022810 1.089920 17 H 4.055834 4.534767 4.438569 5.228721 1.089870 18 H 4.380354 5.544956 5.735907 6.119711 1.092000 19 O 4.102971 4.808791 4.959168 4.959169 2.412718 20 H 4.751797 5.673772 5.854482 5.854482 2.578260 21 O 2.604383 1.446461 2.056409 2.056409 5.344235 22 O 3.821253 2.274738 2.514171 2.514172 6.534265 16 17 18 19 20 16 H 0.000000 17 H 1.772910 0.000000 18 H 1.758198 1.768339 0.000000 19 O 3.369341 2.671065 2.670518 0.000000 20 H 3.575312 2.943538 2.421901 0.958292 0.000000 21 O 4.861760 5.459765 6.382114 6.063482 6.866289 22 O 6.104740 6.545694 7.595010 7.082766 7.938611 21 22 21 O 0.000000 22 O 1.300323 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.950289 -0.195584 -2.148982 2 6 0 2.124874 -0.795481 -1.255976 3 1 0 1.475623 -1.670371 -1.287064 4 1 0 3.156171 -1.153681 -1.280120 5 6 0 1.888092 0.039756 0.000000 6 6 0 0.501099 0.687774 -0.000002 7 1 0 0.445705 1.338958 -0.875687 8 1 0 0.445705 1.338961 0.875681 9 6 0 -0.678603 -0.277605 0.000000 10 1 0 -0.648271 -0.923604 0.878766 11 1 0 -0.648272 -0.923607 -0.878762 12 6 0 -1.985017 0.482174 -0.000001 13 1 0 -2.102670 1.102859 0.888632 14 1 0 -2.102670 1.102856 -0.888635 15 6 0 2.124874 -0.795477 1.255978 16 1 0 1.475623 -1.670367 1.287068 17 1 0 1.950290 -0.195577 2.148982 18 1 0 3.156171 -1.153677 1.280123 19 8 0 2.775909 1.158973 -0.000002 20 1 0 3.677775 0.834994 -0.000002 21 8 0 -3.060403 -0.485190 0.000002 22 8 0 -4.225928 0.091342 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0390712 0.5748203 0.5695635 ********************************************************************** 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 -- -19.37378 -19.32053 -19.25655 -10.35555 -10.35190 Alpha occ. eigenvalues -- -10.30269 -10.29384 -10.28360 -10.28359 -1.30808 Alpha occ. eigenvalues -- -1.13546 -0.99169 -0.91887 -0.86240 -0.80209 Alpha occ. eigenvalues -- -0.78550 -0.72814 -0.66371 -0.62565 -0.61104 Alpha occ. eigenvalues -- -0.59523 -0.57630 -0.57010 -0.54872 -0.53462 Alpha occ. eigenvalues -- -0.51235 -0.49420 -0.47298 -0.46718 -0.46083 Alpha occ. eigenvalues -- -0.44803 -0.44787 -0.42956 -0.40922 -0.36831 Alpha occ. eigenvalues -- -0.36754 -0.36482 Alpha virt. eigenvalues -- 0.02499 0.03572 0.03683 0.03932 0.05084 Alpha virt. eigenvalues -- 0.05221 0.05818 0.05906 0.06003 0.07361 Alpha virt. eigenvalues -- 0.07941 0.08244 0.09452 0.09471 0.10575 Alpha virt. eigenvalues -- 0.10788 0.11366 0.11681 0.11769 0.12473 Alpha virt. eigenvalues -- 0.12846 0.13431 0.13717 0.13878 0.14075 Alpha virt. eigenvalues -- 0.14346 0.14932 0.15165 0.16414 0.16551 Alpha virt. eigenvalues -- 0.17460 0.17611 0.17746 0.18172 0.18686 Alpha virt. eigenvalues -- 0.19565 0.20792 0.20828 0.21158 0.21899 Alpha virt. eigenvalues -- 0.21956 0.22193 0.22984 0.23499 0.24039 Alpha virt. eigenvalues -- 0.24124 0.24935 0.25115 0.25230 0.26022 Alpha virt. eigenvalues -- 0.26808 0.26867 0.27513 0.28053 0.28340 Alpha virt. eigenvalues -- 0.28918 0.29081 0.29589 0.30628 0.30631 Alpha virt. eigenvalues -- 0.31603 0.31677 0.32055 0.32824 0.33348 Alpha virt. eigenvalues -- 0.33414 0.34595 0.34743 0.35191 0.35547 Alpha virt. eigenvalues -- 0.35767 0.36047 0.36509 0.36521 0.37799 Alpha virt. eigenvalues -- 0.37900 0.38175 0.38493 0.39443 0.39485 Alpha virt. eigenvalues -- 0.39856 0.40026 0.40552 0.40570 0.41393 Alpha virt. eigenvalues -- 0.41536 0.41797 0.42307 0.43566 0.43752 Alpha virt. eigenvalues -- 0.44294 0.44852 0.45313 0.45315 0.45405 Alpha virt. eigenvalues -- 0.46829 0.47300 0.47969 0.48122 0.48583 Alpha virt. eigenvalues -- 0.48999 0.49989 0.50188 0.50763 0.50897 Alpha virt. eigenvalues -- 0.51306 0.52340 0.52518 0.53185 0.53486 Alpha virt. eigenvalues -- 0.54384 0.54525 0.55064 0.55454 0.56287 Alpha virt. eigenvalues -- 0.57216 0.57218 0.57635 0.58361 0.58956 Alpha virt. eigenvalues -- 0.60092 0.60158 0.60416 0.60658 0.61685 Alpha virt. eigenvalues -- 0.63004 0.63193 0.63537 0.64470 0.64899 Alpha virt. eigenvalues -- 0.65914 0.66690 0.67126 0.67590 0.67756 Alpha virt. eigenvalues -- 0.68640 0.69378 0.69387 0.70734 0.71376 Alpha virt. eigenvalues -- 0.71408 0.72673 0.72819 0.73748 0.74777 Alpha virt. eigenvalues -- 0.75166 0.75300 0.76415 0.77071 0.77511 Alpha virt. eigenvalues -- 0.78154 0.78223 0.79461 0.80000 0.80448 Alpha virt. eigenvalues -- 0.81143 0.81742 0.82319 0.82442 0.82957 Alpha virt. eigenvalues -- 0.83183 0.83448 0.84757 0.85184 0.85905 Alpha virt. eigenvalues -- 0.86114 0.86364 0.88457 0.88680 0.89999 Alpha virt. eigenvalues -- 0.90258 0.90287 0.90813 0.90865 0.91386 Alpha virt. eigenvalues -- 0.92014 0.92605 0.93245 0.93622 0.93818 Alpha virt. eigenvalues -- 0.94373 0.95055 0.95254 0.96112 0.97353 Alpha virt. eigenvalues -- 0.98433 0.98512 0.99574 1.00194 1.00628 Alpha virt. eigenvalues -- 1.01737 1.02063 1.02497 1.03314 1.03321 Alpha virt. eigenvalues -- 1.04792 1.05245 1.06283 1.06848 1.06947 Alpha virt. eigenvalues -- 1.07373 1.08353 1.08904 1.09197 1.10239 Alpha virt. eigenvalues -- 1.10315 1.10644 1.11295 1.12313 1.12918 Alpha virt. eigenvalues -- 1.13920 1.14545 1.14679 1.15110 1.15775 Alpha virt. eigenvalues -- 1.16292 1.17374 1.18393 1.19028 1.19274 Alpha virt. eigenvalues -- 1.20163 1.21040 1.22123 1.22773 1.22794 Alpha virt. eigenvalues -- 1.23165 1.23435 1.24121 1.25577 1.26789 Alpha virt. eigenvalues -- 1.27283 1.28475 1.29025 1.30513 1.30667 Alpha virt. eigenvalues -- 1.32164 1.32448 1.33584 1.33654 1.34383 Alpha virt. eigenvalues -- 1.34641 1.36440 1.37624 1.37849 1.38695 Alpha virt. eigenvalues -- 1.38976 1.40225 1.40966 1.42255 1.43071 Alpha virt. eigenvalues -- 1.43109 1.43230 1.44378 1.44838 1.45584 Alpha virt. eigenvalues -- 1.46247 1.46520 1.47462 1.48825 1.48961 Alpha virt. eigenvalues -- 1.50175 1.51210 1.51668 1.52882 1.53095 Alpha virt. eigenvalues -- 1.53692 1.54730 1.55171 1.56347 1.56512 Alpha virt. eigenvalues -- 1.57396 1.57476 1.59256 1.59527 1.59978 Alpha virt. eigenvalues -- 1.60228 1.60766 1.61918 1.62120 1.63480 Alpha virt. eigenvalues -- 1.64317 1.64328 1.64756 1.65088 1.65895 Alpha virt. eigenvalues -- 1.66383 1.66475 1.66892 1.67267 1.69236 Alpha virt. eigenvalues -- 1.69291 1.70395 1.70674 1.70679 1.72048 Alpha virt. eigenvalues -- 1.72582 1.72836 1.74326 1.74474 1.76259 Alpha virt. eigenvalues -- 1.76973 1.77446 1.77673 1.79689 1.80234 Alpha virt. eigenvalues -- 1.80558 1.81826 1.83435 1.83929 1.84174 Alpha virt. eigenvalues -- 1.84712 1.85818 1.86198 1.88238 1.89036 Alpha virt. eigenvalues -- 1.89515 1.90427 1.91177 1.91565 1.92894 Alpha virt. eigenvalues -- 1.93278 1.93910 1.94574 1.95817 1.96767 Alpha virt. eigenvalues -- 1.97147 1.98813 1.99871 2.00517 2.01583 Alpha virt. eigenvalues -- 2.02158 2.02590 2.03191 2.04264 2.05783 Alpha virt. eigenvalues -- 2.07182 2.07649 2.08292 2.08564 2.09858 Alpha virt. eigenvalues -- 2.10005 2.10987 2.11339 2.13211 2.13910 Alpha virt. eigenvalues -- 2.15090 2.15325 2.16304 2.17329 2.17807 Alpha virt. eigenvalues -- 2.19098 2.19104 2.20812 2.21534 2.22910 Alpha virt. eigenvalues -- 2.22962 2.23266 2.26592 2.27033 2.27605 Alpha virt. eigenvalues -- 2.28700 2.31442 2.31660 2.33256 2.33394 Alpha virt. eigenvalues -- 2.33873 2.35506 2.36063 2.37671 2.38482 Alpha virt. eigenvalues -- 2.40172 2.40552 2.42003 2.42308 2.44449 Alpha virt. eigenvalues -- 2.45716 2.46024 2.47002 2.48524 2.52513 Alpha virt. eigenvalues -- 2.56098 2.56784 2.57440 2.58961 2.60407 Alpha virt. eigenvalues -- 2.62232 2.63827 2.65734 2.66757 2.68841 Alpha virt. eigenvalues -- 2.69099 2.69673 2.73321 2.73366 2.75058 Alpha virt. eigenvalues -- 2.78641 2.80267 2.83163 2.83192 2.86395 Alpha virt. eigenvalues -- 2.89433 2.92443 2.93450 2.94730 2.98370 Alpha virt. eigenvalues -- 3.02336 3.03439 3.03902 3.04350 3.05177 Alpha virt. eigenvalues -- 3.06535 3.08344 3.10286 3.18876 3.20403 Alpha virt. eigenvalues -- 3.21290 3.22909 3.24457 3.25724 3.29183 Alpha virt. eigenvalues -- 3.30177 3.30600 3.33321 3.34659 3.35638 Alpha virt. eigenvalues -- 3.36356 3.36754 3.37517 3.39170 3.39272 Alpha virt. eigenvalues -- 3.42953 3.43097 3.45547 3.46845 3.48049 Alpha virt. eigenvalues -- 3.49147 3.49581 3.50884 3.52192 3.52600 Alpha virt. eigenvalues -- 3.53808 3.55082 3.55446 3.56589 3.57583 Alpha virt. eigenvalues -- 3.59354 3.60528 3.61322 3.62000 3.62940 Alpha virt. eigenvalues -- 3.63497 3.66085 3.67255 3.69376 3.69794 Alpha virt. eigenvalues -- 3.70035 3.72134 3.72943 3.73508 3.74108 Alpha virt. eigenvalues -- 3.74421 3.76088 3.77115 3.77629 3.80272 Alpha virt. eigenvalues -- 3.80582 3.82321 3.82959 3.83788 3.83969 Alpha virt. eigenvalues -- 3.84900 3.85271 3.88297 3.89123 3.90532 Alpha virt. eigenvalues -- 3.90673 3.92541 3.94329 3.94816 3.95404 Alpha virt. eigenvalues -- 3.95958 3.97207 4.00054 4.00772 4.02133 Alpha virt. eigenvalues -- 4.02322 4.02721 4.04742 4.05526 4.07170 Alpha virt. eigenvalues -- 4.07518 4.09646 4.09906 4.10823 4.12621 Alpha virt. eigenvalues -- 4.12630 4.15521 4.17077 4.17892 4.19081 Alpha virt. eigenvalues -- 4.19500 4.20207 4.22439 4.23185 4.25235 Alpha virt. eigenvalues -- 4.27349 4.27388 4.27399 4.31430 4.35710 Alpha virt. eigenvalues -- 4.35913 4.38338 4.38665 4.38932 4.41127 Alpha virt. eigenvalues -- 4.41467 4.42532 4.44831 4.46899 4.47891 Alpha virt. eigenvalues -- 4.49447 4.50738 4.51781 4.54244 4.55060 Alpha virt. eigenvalues -- 4.55910 4.56846 4.58525 4.59373 4.61337 Alpha virt. eigenvalues -- 4.61459 4.64101 4.64321 4.64493 4.65399 Alpha virt. eigenvalues -- 4.66956 4.68235 4.69414 4.72370 4.72767 Alpha virt. eigenvalues -- 4.72912 4.74552 4.76396 4.78232 4.79346 Alpha virt. eigenvalues -- 4.81888 4.82089 4.83915 4.85828 4.87808 Alpha virt. eigenvalues -- 4.88813 4.89449 4.90229 4.94175 4.94685 Alpha virt. eigenvalues -- 4.97193 4.98059 4.98606 5.00080 5.00887 Alpha virt. eigenvalues -- 5.02076 5.04923 5.06391 5.09477 5.11766 Alpha virt. eigenvalues -- 5.12489 5.13317 5.15150 5.16003 5.16305 Alpha virt. eigenvalues -- 5.17228 5.17716 5.20596 5.20814 5.20860 Alpha virt. eigenvalues -- 5.23866 5.26251 5.27769 5.28349 5.31237 Alpha virt. eigenvalues -- 5.32270 5.32512 5.34283 5.34408 5.38192 Alpha virt. eigenvalues -- 5.40290 5.41668 5.44278 5.44857 5.45759 Alpha virt. eigenvalues -- 5.46500 5.49154 5.49697 5.52355 5.53239 Alpha virt. eigenvalues -- 5.54664 5.59288 5.60552 5.62662 5.63910 Alpha virt. eigenvalues -- 5.64601 5.68940 5.69350 5.74847 5.77223 Alpha virt. eigenvalues -- 5.82442 5.82464 5.87201 5.88026 5.90591 Alpha virt. eigenvalues -- 5.92173 5.95976 5.95977 5.96795 5.96797 Alpha virt. eigenvalues -- 5.99319 5.99998 6.00874 6.07807 6.10171 Alpha virt. eigenvalues -- 6.10685 6.15161 6.17747 6.19706 6.22223 Alpha virt. eigenvalues -- 6.23634 6.32324 6.38405 6.38869 6.43808 Alpha virt. eigenvalues -- 6.45082 6.52613 6.57093 6.58939 6.59514 Alpha virt. eigenvalues -- 6.60866 6.63445 6.65750 6.67429 6.68159 Alpha virt. eigenvalues -- 6.71454 6.71581 6.72013 6.77568 6.78519 Alpha virt. eigenvalues -- 6.79284 6.87640 6.91788 6.93423 7.05455 Alpha virt. eigenvalues -- 7.06214 7.14748 7.16931 7.17561 7.24239 Alpha virt. eigenvalues -- 7.24830 7.26686 7.33631 7.35092 7.44046 Alpha virt. eigenvalues -- 7.56015 7.66202 7.77155 7.94519 7.96225 Alpha virt. eigenvalues -- 8.25460 8.31395 13.16998 14.51864 16.56334 Alpha virt. eigenvalues -- 17.40713 17.65778 17.77955 17.90160 18.42290 Alpha virt. eigenvalues -- 19.49875 Beta occ. eigenvalues -- -19.36493 -19.30370 -19.25655 -10.35555 -10.35226 Beta occ. eigenvalues -- -10.30269 -10.29385 -10.28360 -10.28359 -1.27977 Beta occ. eigenvalues -- -1.13547 -0.96563 -0.91376 -0.85556 -0.80209 Beta occ. eigenvalues -- -0.77888 -0.72470 -0.66276 -0.60213 -0.59748 Beta occ. eigenvalues -- -0.59349 -0.57022 -0.55505 -0.54398 -0.51762 Beta occ. eigenvalues -- -0.51231 -0.47971 -0.47006 -0.46004 -0.45427 Beta occ. eigenvalues -- -0.44786 -0.44084 -0.42651 -0.40879 -0.36823 Beta occ. eigenvalues -- -0.34826 Beta virt. eigenvalues -- -0.03082 0.02499 0.03588 0.03734 0.03929 Beta virt. eigenvalues -- 0.05176 0.05240 0.05820 0.05904 0.06061 Beta virt. eigenvalues -- 0.07494 0.07972 0.08264 0.09454 0.09509 Beta virt. eigenvalues -- 0.10631 0.10787 0.11409 0.11685 0.11788 Beta virt. eigenvalues -- 0.12503 0.12875 0.13518 0.13745 0.13937 Beta virt. eigenvalues -- 0.14136 0.14418 0.14937 0.15184 0.16559 Beta virt. eigenvalues -- 0.16692 0.17500 0.17626 0.17764 0.18242 Beta virt. eigenvalues -- 0.18713 0.19779 0.20803 0.21040 0.21341 Beta virt. eigenvalues -- 0.22120 0.22244 0.22259 0.23069 0.23678 Beta virt. eigenvalues -- 0.24243 0.24268 0.25084 0.25194 0.25423 Beta virt. eigenvalues -- 0.26125 0.26911 0.27081 0.27539 0.28044 Beta virt. eigenvalues -- 0.28330 0.28983 0.29112 0.29650 0.30734 Beta virt. eigenvalues -- 0.30759 0.31677 0.31682 0.32070 0.32903 Beta virt. eigenvalues -- 0.33364 0.33500 0.34655 0.34769 0.35206 Beta virt. eigenvalues -- 0.35574 0.35843 0.36183 0.36527 0.36582 Beta virt. eigenvalues -- 0.37815 0.37902 0.38219 0.38578 0.39459 Beta virt. eigenvalues -- 0.39501 0.39917 0.40053 0.40556 0.40593 Beta virt. eigenvalues -- 0.41419 0.41537 0.41806 0.42327 0.43579 Beta virt. eigenvalues -- 0.43767 0.44335 0.44861 0.45324 0.45434 Beta virt. eigenvalues -- 0.45446 0.46840 0.47445 0.47967 0.48140 Beta virt. eigenvalues -- 0.48579 0.49035 0.49997 0.50213 0.50789 Beta virt. eigenvalues -- 0.50910 0.51311 0.52364 0.52523 0.53201 Beta virt. eigenvalues -- 0.53503 0.54392 0.54527 0.55067 0.55553 Beta virt. eigenvalues -- 0.56297 0.57245 0.57300 0.57652 0.58383 Beta virt. eigenvalues -- 0.59005 0.60092 0.60280 0.60436 0.60698 Beta virt. eigenvalues -- 0.61689 0.63041 0.63229 0.63551 0.64629 Beta virt. eigenvalues -- 0.65119 0.65927 0.66750 0.67121 0.67711 Beta virt. eigenvalues -- 0.67803 0.68699 0.69428 0.69437 0.70751 Beta virt. eigenvalues -- 0.71410 0.71524 0.72701 0.72938 0.73819 Beta virt. eigenvalues -- 0.74792 0.75304 0.75332 0.76440 0.77094 Beta virt. eigenvalues -- 0.77543 0.78283 0.78798 0.79498 0.80073 Beta virt. eigenvalues -- 0.80464 0.81167 0.82050 0.82425 0.82522 Beta virt. eigenvalues -- 0.83122 0.83203 0.83579 0.84778 0.85316 Beta virt. eigenvalues -- 0.85955 0.86153 0.86505 0.88485 0.88699 Beta virt. eigenvalues -- 0.90005 0.90309 0.90309 0.90861 0.90997 Beta virt. eigenvalues -- 0.91422 0.92096 0.92661 0.93301 0.93797 Beta virt. eigenvalues -- 0.93817 0.94402 0.95084 0.95260 0.96123 Beta virt. eigenvalues -- 0.97377 0.98555 0.98576 0.99586 1.00232 Beta virt. eigenvalues -- 1.00719 1.01761 1.02106 1.02581 1.03355 Beta virt. eigenvalues -- 1.03413 1.04820 1.05334 1.06349 1.06917 Beta virt. eigenvalues -- 1.07013 1.07391 1.08382 1.09035 1.09218 Beta virt. eigenvalues -- 1.10300 1.10392 1.10876 1.11309 1.12345 Beta virt. eigenvalues -- 1.12919 1.13940 1.14580 1.14966 1.15111 Beta virt. eigenvalues -- 1.15776 1.16311 1.17372 1.18539 1.19063 Beta virt. eigenvalues -- 1.19279 1.20307 1.21048 1.22132 1.22781 Beta virt. eigenvalues -- 1.22923 1.23454 1.23533 1.24157 1.25601 Beta virt. eigenvalues -- 1.26796 1.27291 1.28534 1.29115 1.30684 Beta virt. eigenvalues -- 1.30706 1.32173 1.32507 1.33672 1.33824 Beta virt. eigenvalues -- 1.34404 1.34996 1.36460 1.37690 1.37933 Beta virt. eigenvalues -- 1.38740 1.38971 1.40589 1.41000 1.42294 Beta virt. eigenvalues -- 1.43087 1.43241 1.43431 1.44526 1.44940 Beta virt. eigenvalues -- 1.45609 1.46284 1.46575 1.47466 1.48872 Beta virt. eigenvalues -- 1.49090 1.50190 1.51260 1.51711 1.52903 Beta virt. eigenvalues -- 1.53168 1.53773 1.54759 1.55245 1.56392 Beta virt. eigenvalues -- 1.56584 1.57444 1.57501 1.59266 1.59576 Beta virt. eigenvalues -- 1.60009 1.60242 1.60776 1.61966 1.62162 Beta virt. eigenvalues -- 1.63525 1.64349 1.64371 1.64890 1.65103 Beta virt. eigenvalues -- 1.65935 1.66425 1.66640 1.66961 1.67300 Beta virt. eigenvalues -- 1.69246 1.69397 1.70420 1.70702 1.70729 Beta virt. eigenvalues -- 1.72080 1.72738 1.72953 1.74379 1.74514 Beta virt. eigenvalues -- 1.76317 1.76990 1.77459 1.77736 1.79710 Beta virt. eigenvalues -- 1.80245 1.80580 1.81868 1.83450 1.83987 Beta virt. eigenvalues -- 1.84425 1.84757 1.85832 1.86207 1.88262 Beta virt. eigenvalues -- 1.89161 1.89560 1.90610 1.91190 1.91589 Beta virt. eigenvalues -- 1.92924 1.93289 1.93977 1.94635 1.95945 Beta virt. eigenvalues -- 1.96892 1.97260 1.98894 2.00139 2.00649 Beta virt. eigenvalues -- 2.01829 2.02421 2.02797 2.03839 2.04478 Beta virt. eigenvalues -- 2.05851 2.07247 2.07866 2.08603 2.08900 Beta virt. eigenvalues -- 2.10515 2.10700 2.11476 2.11671 2.13406 Beta virt. eigenvalues -- 2.14411 2.15453 2.15843 2.16421 2.17608 Beta virt. eigenvalues -- 2.17840 2.19310 2.19375 2.21202 2.22167 Beta virt. eigenvalues -- 2.23062 2.23327 2.23471 2.26759 2.27505 Beta virt. eigenvalues -- 2.27794 2.29164 2.31681 2.31781 2.33414 Beta virt. eigenvalues -- 2.33569 2.34109 2.35654 2.36113 2.37874 Beta virt. eigenvalues -- 2.38535 2.40486 2.40769 2.42228 2.42508 Beta virt. eigenvalues -- 2.44538 2.45962 2.46173 2.47267 2.48813 Beta virt. eigenvalues -- 2.52740 2.56121 2.56820 2.57662 2.59046 Beta virt. eigenvalues -- 2.60481 2.62451 2.64073 2.65913 2.66935 Beta virt. eigenvalues -- 2.69223 2.69536 2.69786 2.73535 2.73753 Beta virt. eigenvalues -- 2.75314 2.78909 2.80479 2.83279 2.83911 Beta virt. eigenvalues -- 2.86614 2.89544 2.92558 2.93563 2.95019 Beta virt. eigenvalues -- 2.98438 3.02543 3.03467 3.04384 3.04579 Beta virt. eigenvalues -- 3.05194 3.06754 3.08582 3.10342 3.18920 Beta virt. eigenvalues -- 3.20581 3.23174 3.23404 3.24489 3.25736 Beta virt. eigenvalues -- 3.29325 3.30369 3.30607 3.33434 3.34675 Beta virt. eigenvalues -- 3.35771 3.36697 3.36792 3.37623 3.39215 Beta virt. eigenvalues -- 3.39414 3.43030 3.43137 3.45563 3.46894 Beta virt. eigenvalues -- 3.48094 3.49160 3.49619 3.50960 3.52225 Beta virt. eigenvalues -- 3.52685 3.53861 3.55158 3.55469 3.56690 Beta virt. eigenvalues -- 3.57611 3.59376 3.60605 3.61349 3.62044 Beta virt. eigenvalues -- 3.62950 3.63515 3.66110 3.67264 3.69463 Beta virt. eigenvalues -- 3.69832 3.70096 3.72180 3.72998 3.73592 Beta virt. eigenvalues -- 3.74212 3.74447 3.76129 3.77130 3.77646 Beta virt. eigenvalues -- 3.80327 3.80604 3.82430 3.82976 3.83838 Beta virt. eigenvalues -- 3.83999 3.84935 3.85316 3.88355 3.89182 Beta virt. eigenvalues -- 3.90619 3.90720 3.92555 3.94379 3.94905 Beta virt. eigenvalues -- 3.95492 3.95987 3.97243 4.00087 4.00795 Beta virt. eigenvalues -- 4.02344 4.02716 4.02732 4.04850 4.05570 Beta virt. eigenvalues -- 4.07190 4.07536 4.09669 4.09919 4.10925 Beta virt. eigenvalues -- 4.12688 4.13218 4.15589 4.17935 4.18283 Beta virt. eigenvalues -- 4.19226 4.19551 4.20338 4.22544 4.23311 Beta virt. eigenvalues -- 4.25495 4.27356 4.27418 4.27545 4.31768 Beta virt. eigenvalues -- 4.35847 4.35970 4.38408 4.39118 4.39924 Beta virt. eigenvalues -- 4.41233 4.42222 4.42622 4.45680 4.47029 Beta virt. eigenvalues -- 4.47997 4.49547 4.51367 4.51848 4.54333 Beta virt. eigenvalues -- 4.55807 4.56135 4.56950 4.58611 4.59396 Beta virt. eigenvalues -- 4.61582 4.62036 4.64114 4.64335 4.64655 Beta virt. eigenvalues -- 4.65785 4.67084 4.68517 4.69514 4.72716 Beta virt. eigenvalues -- 4.72874 4.73066 4.74810 4.76418 4.78257 Beta virt. eigenvalues -- 4.79483 4.81943 4.82119 4.83967 4.85849 Beta virt. eigenvalues -- 4.87874 4.88858 4.89458 4.90301 4.94199 Beta virt. eigenvalues -- 4.94877 4.97319 4.98243 4.98673 5.00254 Beta virt. eigenvalues -- 5.00924 5.02117 5.04961 5.06419 5.09610 Beta virt. eigenvalues -- 5.11788 5.12591 5.13345 5.15204 5.16037 Beta virt. eigenvalues -- 5.16352 5.17280 5.17737 5.20614 5.20867 Beta virt. eigenvalues -- 5.20885 5.24027 5.26285 5.27775 5.28398 Beta virt. eigenvalues -- 5.31272 5.32274 5.32579 5.34290 5.34433 Beta virt. eigenvalues -- 5.38202 5.40305 5.41767 5.44296 5.44889 Beta virt. eigenvalues -- 5.45775 5.46516 5.49187 5.49722 5.52391 Beta virt. eigenvalues -- 5.53300 5.54868 5.59311 5.60568 5.62688 Beta virt. eigenvalues -- 5.64047 5.64680 5.69402 5.69580 5.75022 Beta virt. eigenvalues -- 5.77274 5.82476 5.82644 5.88117 5.88338 Beta virt. eigenvalues -- 5.90665 5.92182 5.95994 5.96383 5.96864 Beta virt. eigenvalues -- 5.98291 5.99606 6.00459 6.01719 6.07846 Beta virt. eigenvalues -- 6.10447 6.10782 6.15376 6.21696 6.23052 Beta virt. eigenvalues -- 6.23845 6.25597 6.32722 6.38594 6.41065 Beta virt. eigenvalues -- 6.45672 6.46674 6.52676 6.57597 6.59865 Beta virt. eigenvalues -- 6.60542 6.62547 6.63569 6.65791 6.68206 Beta virt. eigenvalues -- 6.69730 6.71500 6.71710 6.77897 6.78234 Beta virt. eigenvalues -- 6.79225 6.82705 6.89439 6.95742 6.96538 Beta virt. eigenvalues -- 7.05470 7.06231 7.17303 7.18698 7.18904 Beta virt. eigenvalues -- 7.25016 7.25833 7.28875 7.34547 7.35449 Beta virt. eigenvalues -- 7.47234 7.56025 7.66202 7.78166 7.95384 Beta virt. eigenvalues -- 7.96576 8.26477 8.31405 13.19972 14.53302 Beta virt. eigenvalues -- 16.56335 17.40712 17.65779 17.77955 17.90155 Beta virt. eigenvalues -- 18.42282 19.49875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421351 0.469493 -0.016028 -0.005406 -0.072922 -0.037387 2 C 0.469493 6.507863 0.320089 0.455133 -0.201153 -0.049908 3 H -0.016028 0.320089 0.382526 -0.016967 0.032951 0.005916 4 H -0.005406 0.455133 -0.016967 0.432509 -0.092943 0.005672 5 C -0.072922 -0.201153 0.032951 -0.092943 5.834385 -0.456852 6 C -0.037387 -0.049908 0.005916 0.005672 -0.456852 6.282865 7 H -0.024851 -0.051549 -0.001061 0.001416 -0.069529 0.424586 8 H 0.003056 0.022905 0.002099 0.000962 -0.069529 0.424586 9 C -0.007813 -0.047284 0.000181 -0.004151 0.114163 -0.023141 10 H 0.001193 0.008718 -0.003355 -0.003346 0.019425 -0.008156 11 H -0.002397 -0.025144 -0.034095 0.008863 0.019425 -0.008156 12 C 0.002330 -0.008891 0.006398 -0.001659 -0.032864 -0.041972 13 H -0.000013 -0.009904 -0.002446 -0.000215 -0.001711 -0.028659 14 H 0.000897 0.014564 0.003040 0.000045 -0.001711 -0.028659 15 C -0.001697 0.002265 -0.036654 -0.008882 -0.201153 -0.049908 16 H -0.002358 -0.036654 0.001050 0.003765 0.032951 0.005916 17 H 0.000776 -0.001697 -0.002358 -0.001888 -0.072922 -0.037387 18 H -0.001888 -0.008882 0.003765 -0.021026 -0.092943 0.005672 19 O 0.021019 0.047402 0.003944 0.001665 -0.594819 0.049149 20 H 0.011780 0.002251 -0.005094 0.000035 0.001542 -0.010727 21 O -0.000019 0.001532 0.000519 0.000004 -0.004706 -0.010614 22 O 0.000001 -0.000145 0.000038 -0.000006 0.002432 0.011268 7 8 9 10 11 12 1 H -0.024851 0.003056 -0.007813 0.001193 -0.002397 0.002330 2 C -0.051549 0.022905 -0.047284 0.008718 -0.025144 -0.008891 3 H -0.001061 0.002099 0.000181 -0.003355 -0.034095 0.006398 4 H 0.001416 0.000962 -0.004151 -0.003346 0.008863 -0.001659 5 C -0.069529 -0.069529 0.114163 0.019425 0.019425 -0.032864 6 C 0.424586 0.424586 -0.023141 -0.008156 -0.008156 -0.041972 7 H 0.458122 -0.000633 -0.016123 0.002646 0.000278 -0.044787 8 H -0.000633 0.458122 -0.016123 0.000279 0.002646 -0.044787 9 C -0.016123 -0.016123 5.899215 0.399836 0.399836 -0.322242 10 H 0.002646 0.000279 0.399836 0.609536 -0.027952 -0.115622 11 H 0.000278 0.002646 0.399836 -0.027952 0.609536 -0.115622 12 C -0.044787 -0.044787 -0.322242 -0.115622 -0.115622 6.442329 13 H -0.012402 -0.002835 -0.037244 -0.082136 0.052497 0.355177 14 H -0.002835 -0.012402 -0.037244 0.052497 -0.082136 0.355177 15 C 0.022905 -0.051549 -0.047284 -0.025144 0.008718 -0.008891 16 H 0.002099 -0.001061 0.000181 -0.034095 -0.003355 0.006398 17 H 0.003056 -0.024851 -0.007813 -0.002397 0.001193 0.002330 18 H 0.000962 0.001416 -0.004151 0.008863 -0.003346 -0.001659 19 O 0.014339 0.014339 0.016846 -0.000722 -0.000722 -0.012273 20 H -0.005972 -0.005972 -0.005692 0.000445 0.000445 0.003697 21 O 0.003179 0.003179 -0.104232 -0.014038 -0.014038 0.093922 22 O 0.002018 0.002018 -0.031935 -0.000740 -0.000740 -0.122076 13 14 15 16 17 18 1 H -0.000013 0.000897 -0.001697 -0.002358 0.000776 -0.001888 2 C -0.009904 0.014564 0.002265 -0.036654 -0.001697 -0.008882 3 H -0.002446 0.003040 -0.036654 0.001050 -0.002358 0.003765 4 H -0.000215 0.000045 -0.008882 0.003765 -0.001888 -0.021026 5 C -0.001711 -0.001711 -0.201153 0.032951 -0.072922 -0.092943 6 C -0.028659 -0.028659 -0.049908 0.005916 -0.037387 0.005672 7 H -0.012402 -0.002835 0.022905 0.002099 0.003056 0.000962 8 H -0.002835 -0.012402 -0.051549 -0.001061 -0.024851 0.001416 9 C -0.037244 -0.037244 -0.047284 0.000181 -0.007813 -0.004151 10 H -0.082136 0.052497 -0.025144 -0.034095 -0.002397 0.008863 11 H 0.052497 -0.082136 0.008718 -0.003355 0.001193 -0.003346 12 C 0.355177 0.355177 -0.008891 0.006398 0.002330 -0.001659 13 H 0.768402 -0.291955 0.014564 0.003040 0.000897 0.000045 14 H -0.291955 0.768403 -0.009904 -0.002446 -0.000013 -0.000215 15 C 0.014564 -0.009904 6.507863 0.320089 0.469493 0.455133 16 H 0.003040 -0.002446 0.320089 0.382526 -0.016028 -0.016967 17 H 0.000897 -0.000013 0.469493 -0.016028 0.421351 -0.005406 18 H 0.000045 -0.000215 0.455133 -0.016967 -0.005406 0.432509 19 O -0.000717 -0.000717 0.047402 0.003944 0.021019 0.001665 20 H 0.000297 0.000297 0.002251 -0.005094 0.011780 0.000035 21 O 0.016499 0.016499 0.001532 0.000519 -0.000019 0.000004 22 O 0.035185 0.035185 -0.000145 0.000038 0.000001 -0.000006 19 20 21 22 1 H 0.021019 0.011780 -0.000019 0.000001 2 C 0.047402 0.002251 0.001532 -0.000145 3 H 0.003944 -0.005094 0.000519 0.000038 4 H 0.001665 0.000035 0.000004 -0.000006 5 C -0.594819 0.001542 -0.004706 0.002432 6 C 0.049149 -0.010727 -0.010614 0.011268 7 H 0.014339 -0.005972 0.003179 0.002018 8 H 0.014339 -0.005972 0.003179 0.002018 9 C 0.016846 -0.005692 -0.104232 -0.031935 10 H -0.000722 0.000445 -0.014038 -0.000740 11 H -0.000722 0.000445 -0.014038 -0.000740 12 C -0.012273 0.003697 0.093922 -0.122076 13 H -0.000717 0.000297 0.016499 0.035185 14 H -0.000717 0.000297 0.016499 0.035185 15 C 0.047402 0.002251 0.001532 -0.000145 16 H 0.003944 -0.005094 0.000519 0.000038 17 H 0.021019 0.011780 -0.000019 0.000001 18 H 0.001665 0.000035 0.000004 -0.000006 19 O 9.079761 0.167427 0.000319 0.000079 20 H 0.167427 0.703563 -0.000016 -0.000014 21 O 0.000319 -0.000016 8.437457 -0.271781 22 O 0.000079 -0.000014 -0.271781 8.735925 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000977 -0.000545 0.001907 -0.002392 -0.000267 0.000982 2 C -0.000545 -0.002164 -0.000589 0.001278 0.000641 0.000440 3 H 0.001907 -0.000589 0.008751 -0.006826 -0.001420 0.002949 4 H -0.002392 0.001278 -0.006826 0.011530 -0.001755 -0.002408 5 C -0.000267 0.000641 -0.001420 -0.001755 0.001191 -0.004638 6 C 0.000982 0.000440 0.002949 -0.002408 -0.004638 0.016697 7 H 0.000031 -0.000050 0.001053 0.000175 -0.003216 0.002635 8 H 0.000027 0.000101 -0.000190 -0.000104 -0.003216 0.002635 9 C -0.000404 0.000463 -0.003167 0.001532 0.009196 -0.018080 10 H -0.000102 -0.003150 -0.001385 0.000389 -0.003007 0.003120 11 H 0.000287 0.004101 0.002324 -0.000682 -0.003007 0.003120 12 C -0.000170 -0.000964 -0.001449 0.000041 0.010536 -0.004506 13 H -0.000025 0.000860 0.000097 0.000078 0.000351 -0.001246 14 H 0.000038 -0.001183 -0.000127 -0.000121 0.000351 -0.001246 15 C -0.000214 0.001666 -0.000457 -0.000378 0.000641 0.000440 16 H -0.000353 -0.000457 -0.002876 0.001738 -0.001420 0.002949 17 H -0.000077 -0.000214 -0.000353 0.000319 -0.000267 0.000982 18 H 0.000319 -0.000378 0.001738 -0.002541 -0.001755 -0.002408 19 O -0.000045 0.000121 -0.000069 0.000057 0.001036 -0.000724 20 H -0.000009 -0.000010 -0.000027 0.000025 0.000064 -0.000002 21 O 0.000058 0.000166 0.000168 -0.000020 -0.000662 -0.002361 22 O -0.000019 -0.000139 -0.000049 -0.000003 0.000010 0.001463 7 8 9 10 11 12 1 H 0.000031 0.000027 -0.000404 -0.000102 0.000287 -0.000170 2 C -0.000050 0.000101 0.000463 -0.003150 0.004101 -0.000964 3 H 0.001053 -0.000190 -0.003167 -0.001385 0.002324 -0.001449 4 H 0.000175 -0.000104 0.001532 0.000389 -0.000682 0.000041 5 C -0.003216 -0.003216 0.009196 -0.003007 -0.003007 0.010536 6 C 0.002635 0.002635 -0.018080 0.003120 0.003120 -0.004506 7 H 0.009033 -0.007620 -0.000989 -0.005396 0.005917 0.001088 8 H -0.007620 0.009033 -0.000989 0.005917 -0.005396 0.001088 9 C -0.000989 -0.000989 0.051294 -0.001445 -0.001445 -0.021121 10 H -0.005396 0.005917 -0.001445 -0.008735 0.008361 -0.005927 11 H 0.005917 -0.005396 -0.001445 0.008361 -0.008735 -0.005927 12 C 0.001088 0.001088 -0.021121 -0.005927 -0.005927 0.004200 13 H 0.004269 -0.006566 -0.012382 0.007565 -0.005025 0.009170 14 H -0.006566 0.004269 -0.012382 -0.005025 0.007565 0.009170 15 C 0.000101 -0.000050 0.000463 0.004101 -0.003150 -0.000964 16 H -0.000190 0.001053 -0.003167 0.002324 -0.001385 -0.001449 17 H 0.000027 0.000031 -0.000404 0.000287 -0.000102 -0.000170 18 H -0.000104 0.000175 0.001532 -0.000682 0.000389 0.000041 19 O 0.000079 0.000079 0.000043 -0.000001 -0.000001 -0.000239 20 H -0.000002 -0.000002 -0.000072 0.000004 0.000004 0.000031 21 O 0.000064 0.000064 0.027413 0.003435 0.003435 -0.017910 22 O -0.000104 -0.000104 -0.012789 0.000323 0.000323 0.002677 13 14 15 16 17 18 1 H -0.000025 0.000038 -0.000214 -0.000353 -0.000077 0.000319 2 C 0.000860 -0.001183 0.001666 -0.000457 -0.000214 -0.000378 3 H 0.000097 -0.000127 -0.000457 -0.002876 -0.000353 0.001738 4 H 0.000078 -0.000121 -0.000378 0.001738 0.000319 -0.002541 5 C 0.000351 0.000351 0.000641 -0.001420 -0.000267 -0.001755 6 C -0.001246 -0.001246 0.000440 0.002949 0.000982 -0.002408 7 H 0.004269 -0.006566 0.000101 -0.000190 0.000027 -0.000104 8 H -0.006566 0.004269 -0.000050 0.001053 0.000031 0.000175 9 C -0.012382 -0.012382 0.000463 -0.003167 -0.000404 0.001532 10 H 0.007565 -0.005025 0.004101 0.002324 0.000287 -0.000682 11 H -0.005025 0.007565 -0.003150 -0.001385 -0.000102 0.000389 12 C 0.009170 0.009170 -0.000964 -0.001449 -0.000170 0.000041 13 H 0.033223 -0.014769 -0.001183 -0.000127 0.000038 -0.000121 14 H -0.014769 0.033223 0.000860 0.000097 -0.000025 0.000078 15 C -0.001183 0.000860 -0.002164 -0.000589 -0.000545 0.001278 16 H -0.000127 0.000097 -0.000589 0.008751 0.001907 -0.006826 17 H 0.000038 -0.000025 -0.000545 0.001907 0.000977 -0.002392 18 H -0.000121 0.000078 0.001278 -0.006826 -0.002392 0.011530 19 O -0.000016 -0.000016 0.000121 -0.000069 -0.000045 0.000057 20 H 0.000005 0.000005 -0.000010 -0.000027 -0.000009 0.000025 21 O -0.012969 -0.012969 0.000166 0.000168 0.000058 -0.000020 22 O 0.008777 0.008777 -0.000139 -0.000049 -0.000019 -0.000003 19 20 21 22 1 H -0.000045 -0.000009 0.000058 -0.000019 2 C 0.000121 -0.000010 0.000166 -0.000139 3 H -0.000069 -0.000027 0.000168 -0.000049 4 H 0.000057 0.000025 -0.000020 -0.000003 5 C 0.001036 0.000064 -0.000662 0.000010 6 C -0.000724 -0.000002 -0.002361 0.001463 7 H 0.000079 -0.000002 0.000064 -0.000104 8 H 0.000079 -0.000002 0.000064 -0.000104 9 C 0.000043 -0.000072 0.027413 -0.012789 10 H -0.000001 0.000004 0.003435 0.000323 11 H -0.000001 0.000004 0.003435 0.000323 12 C -0.000239 0.000031 -0.017910 0.002677 13 H -0.000016 0.000005 -0.012969 0.008777 14 H -0.000016 0.000005 -0.012969 0.008777 15 C 0.000121 -0.000010 0.000166 -0.000139 16 H -0.000069 -0.000027 0.000168 -0.000049 17 H -0.000045 -0.000009 0.000058 -0.000019 18 H 0.000057 0.000025 -0.000020 -0.000003 19 O -0.000296 -0.000023 -0.000007 -0.000004 20 H -0.000023 -0.000044 0.000002 -0.000001 21 O -0.000007 0.000002 0.460609 -0.165999 22 O -0.000004 -0.000001 -0.165999 0.871401 Mulliken charges and spin densities: 1 2 1 H 0.240882 0.000003 2 C -1.411004 -0.000008 3 H 0.355542 0.000003 4 H 0.246419 -0.000066 5 C 1.908484 -0.000614 6 C -0.424105 0.000793 7 H 0.294133 0.000235 8 H 0.294133 0.000235 9 C -0.117785 0.003102 10 H 0.214265 0.000970 11 H 0.214264 0.000970 12 C -0.394411 -0.022755 13 H 0.223631 0.010005 14 H 0.223631 0.010005 15 C -1.411004 -0.000008 16 H 0.355542 0.000003 17 H 0.240882 0.000003 18 H 0.246419 -0.000066 19 O -0.880349 0.000036 20 H 0.132734 -0.000071 21 O -0.155703 0.282889 22 O -0.396598 0.714331 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.568162 -0.000067 5 C 1.908484 -0.000614 6 C 0.164160 0.001264 9 C 0.310744 0.005043 12 C 0.052852 -0.002744 15 C -0.568162 -0.000067 19 O -0.747615 -0.000035 21 O -0.155703 0.282889 22 O -0.396598 0.714331 Electronic spatial extent (au): = 1990.1119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4589 Y= -0.7862 Z= 0.0000 Tot= 3.5472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5429 YY= -58.9636 ZZ= -54.6940 XY= -5.9224 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1427 YY= 1.4365 ZZ= 5.7062 XY= -5.9224 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.5983 YYY= -1.7920 ZZZ= 0.0000 XYY= -11.9609 XXY= -1.5024 XXZ= 0.0000 XZZ= -9.4885 YZZ= 2.4563 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2122.9910 YYYY= -258.6208 ZZZZ= -245.4491 XXXY= -5.0055 XXXZ= 0.0003 YYYX= 4.1997 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -394.3657 XXZZ= -365.0037 YYZZ= -82.4301 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 4.2662 N-N= 4.755871889791D+02 E-N=-2.031078471504D+03 KE= 4.593141983441D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00358 -0.00128 -0.00119 2 C(13) 0.00001 0.00664 0.00237 0.00221 3 H(1) 0.00000 -0.00131 -0.00047 -0.00044 4 H(1) 0.00000 -0.00763 -0.00272 -0.00254 5 C(13) -0.00023 -0.25704 -0.09172 -0.08574 6 C(13) -0.00075 -0.84803 -0.30260 -0.28287 7 H(1) 0.00009 0.42261 0.15080 0.14097 8 H(1) 0.00009 0.42261 0.15080 0.14097 9 C(13) -0.00102 -1.14472 -0.40846 -0.38184 10 H(1) -0.00008 -0.35466 -0.12655 -0.11830 11 H(1) -0.00008 -0.35466 -0.12655 -0.11830 12 C(13) -0.01081 -12.15505 -4.33722 -4.05449 13 H(1) 0.00502 22.41942 7.99981 7.47831 14 H(1) 0.00502 22.41942 7.99981 7.47831 15 C(13) 0.00001 0.00664 0.00237 0.00221 16 H(1) 0.00000 -0.00131 -0.00047 -0.00044 17 H(1) 0.00000 -0.00358 -0.00128 -0.00119 18 H(1) 0.00000 -0.00763 -0.00272 -0.00254 19 O(17) -0.00016 0.09544 0.03405 0.03183 20 H(1) -0.00001 -0.05169 -0.01844 -0.01724 21 O(17) 0.03917 -23.74548 -8.47298 -7.92064 22 O(17) 0.03936 -23.86096 -8.51418 -7.95916 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001054 -0.000643 -0.000412 2 Atom 0.001207 -0.000633 -0.000574 3 Atom 0.001371 -0.000667 -0.000703 4 Atom 0.000755 -0.000386 -0.000369 5 Atom 0.001414 -0.000760 -0.000654 6 Atom 0.002358 -0.001640 -0.000718 7 Atom 0.002394 -0.001017 -0.001376 8 Atom 0.002394 -0.001017 -0.001376 9 Atom 0.008434 -0.005275 -0.003160 10 Atom 0.007233 -0.003879 -0.003354 11 Atom 0.007233 -0.003879 -0.003354 12 Atom 0.014255 -0.000834 -0.013420 13 Atom 0.006190 0.000686 -0.006877 14 Atom 0.006190 0.000686 -0.006877 15 Atom 0.001207 -0.000633 -0.000574 16 Atom 0.001371 -0.000667 -0.000703 17 Atom 0.001054 -0.000643 -0.000412 18 Atom 0.000755 -0.000386 -0.000369 19 Atom 0.000807 -0.000391 -0.000415 20 Atom 0.000668 -0.000329 -0.000339 21 Atom -0.809113 -0.815795 1.624909 22 Atom -1.527391 -1.494754 3.022145 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000015 -0.000635 -0.000001 2 Atom -0.000204 -0.000397 0.000050 3 Atom -0.000644 -0.000547 0.000150 4 Atom -0.000169 -0.000213 0.000029 5 Atom 0.000315 0.000000 0.000000 6 Atom 0.000292 0.000000 0.000000 7 Atom 0.001348 -0.000731 -0.000270 8 Atom 0.001348 0.000731 0.000270 9 Atom 0.000961 0.000000 0.000000 10 Atom -0.002502 0.003230 -0.000649 11 Atom -0.002502 -0.003230 0.000649 12 Atom 0.011911 0.000000 0.000000 13 Atom 0.010960 0.007200 0.005642 14 Atom 0.010960 -0.007200 -0.005642 15 Atom -0.000204 0.000397 -0.000050 16 Atom -0.000644 0.000547 -0.000150 17 Atom -0.000015 0.000635 0.000001 18 Atom -0.000169 0.000213 -0.000029 19 Atom 0.000205 0.000000 0.000000 20 Atom 0.000135 0.000000 0.000000 21 Atom 0.041237 0.000001 0.000004 22 Atom 0.013863 0.000001 0.000007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.348 -0.124 -0.116 0.3017 0.5219 0.7979 1 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.1767 0.8530 -0.4911 Bcc 0.0013 0.689 0.246 0.230 0.9369 -0.0072 -0.3496 Baa -0.0007 -0.089 -0.032 -0.030 0.0907 -0.6439 0.7597 2 C(13) Bbb -0.0007 -0.087 -0.031 -0.029 0.2150 0.7576 0.6163 Bcc 0.0013 0.176 0.063 0.059 0.9724 -0.1074 -0.2072 Baa -0.0009 -0.457 -0.163 -0.153 0.3406 0.8640 0.3708 3 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 0.0989 -0.4251 0.8997 Bcc 0.0017 0.902 0.322 0.301 0.9350 -0.2698 -0.2303 Baa -0.0004 -0.220 -0.078 -0.073 0.2061 0.8769 0.4342 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.0949 -0.4596 0.8831 Bcc 0.0008 0.437 0.156 0.146 0.9739 -0.1408 -0.1779 Baa -0.0008 -0.108 -0.039 -0.036 -0.1406 0.9901 0.0000 5 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.0000 0.0000 1.0000 Bcc 0.0015 0.196 0.070 0.065 0.9901 0.1406 0.0000 Baa -0.0017 -0.223 -0.080 -0.074 -0.0724 0.9974 0.0000 6 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0000 0.0000 1.0000 Bcc 0.0024 0.319 0.114 0.106 0.9974 0.0724 0.0000 Baa -0.0015 -0.812 -0.290 -0.271 0.0258 0.4175 0.9083 7 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 -0.3672 0.8491 -0.3798 Bcc 0.0030 1.601 0.571 0.534 0.9298 0.3237 -0.1752 Baa -0.0015 -0.812 -0.290 -0.271 -0.0258 -0.4175 0.9083 8 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 -0.3672 0.8491 0.3798 Bcc 0.0030 1.601 0.571 0.534 0.9298 0.3237 0.1752 Baa -0.0053 -0.717 -0.256 -0.239 -0.0696 0.9976 0.0000 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 0.0000 0.0000 1.0000 Bcc 0.0085 1.141 0.407 0.381 0.9976 0.0696 0.0000 Baa -0.0044 -2.362 -0.843 -0.788 0.2649 0.9362 -0.2310 10 H(1) Bbb -0.0042 -2.266 -0.808 -0.756 -0.2007 0.2879 0.9364 Bcc 0.0087 4.628 1.651 1.544 0.9432 -0.2017 0.2642 Baa -0.0044 -2.362 -0.843 -0.788 0.2649 0.9362 0.2310 11 H(1) Bbb -0.0042 -2.266 -0.808 -0.756 0.2007 -0.2879 0.9364 Bcc 0.0087 4.628 1.651 1.544 0.9432 -0.2017 -0.2642 Baa -0.0134 -1.801 -0.643 -0.601 0.0000 0.0000 1.0000 12 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 -0.4821 0.8761 0.0000 Bcc 0.0208 2.792 0.996 0.931 0.8761 0.4821 0.0000 Baa -0.0102 -5.457 -1.947 -1.820 -0.2662 -0.2181 0.9389 13 H(1) Bbb -0.0079 -4.194 -1.497 -1.399 -0.6174 0.7866 0.0077 Bcc 0.0181 9.652 3.444 3.219 0.7402 0.5777 0.3440 Baa -0.0102 -5.457 -1.947 -1.820 0.2662 0.2181 0.9389 14 H(1) Bbb -0.0079 -4.194 -1.497 -1.399 -0.6174 0.7866 -0.0077 Bcc 0.0181 9.652 3.444 3.219 0.7402 0.5777 -0.3440 Baa -0.0007 -0.089 -0.032 -0.030 -0.0907 0.6439 0.7597 15 C(13) Bbb -0.0007 -0.087 -0.031 -0.029 0.2150 0.7576 -0.6163 Bcc 0.0013 0.176 0.063 0.059 0.9724 -0.1074 0.2072 Baa -0.0009 -0.457 -0.163 -0.153 0.3406 0.8640 -0.3708 16 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 -0.0989 0.4251 0.8997 Bcc 0.0017 0.902 0.322 0.301 0.9350 -0.2698 0.2303 Baa -0.0007 -0.348 -0.124 -0.116 -0.3017 -0.5219 0.7979 17 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.1767 0.8530 0.4911 Bcc 0.0013 0.689 0.246 0.230 0.9369 -0.0072 0.3496 Baa -0.0004 -0.220 -0.078 -0.073 0.2061 0.8769 -0.4342 18 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 -0.0949 0.4596 0.8831 Bcc 0.0008 0.437 0.156 0.146 0.9739 -0.1408 0.1779 Baa -0.0004 0.031 0.011 0.010 -0.1645 0.9864 0.0000 19 O(17) Bbb -0.0004 0.030 0.011 0.010 0.0000 0.0000 1.0000 Bcc 0.0008 -0.061 -0.022 -0.020 0.9864 0.1645 0.0000 Baa -0.0003 -0.185 -0.066 -0.062 -0.1320 0.9912 0.0000 20 H(1) Bbb -0.0003 -0.181 -0.065 -0.060 0.0000 0.0000 1.0000 Bcc 0.0007 0.366 0.131 0.122 0.9912 0.1320 0.0000 Baa -0.8538 61.782 22.045 20.608 -0.6780 0.7351 0.0000 21 O(17) Bbb -0.7711 55.795 19.909 18.611 0.7351 0.6780 0.0000 Bcc 1.6249 -117.577 -41.954 -39.220 0.0000 0.0000 1.0000 Baa -1.5325 110.890 39.568 36.989 0.9387 -0.3449 0.0000 22 O(17) Bbb -1.4897 107.791 38.462 35.955 0.3449 0.9387 0.0000 Bcc 3.0221 -218.680 -78.031 -72.944 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M019\\0,2\H,-1.9570948 039,-0.1939616906,2.1489821335\C,-2.1322533846,-0.7936919075,1.2559760 412\H,-1.4838405064,-1.6692026311,1.2870635925\H,-3.1638936125,-1.1509 035573,1.2801195241\C,-1.8946723821,0.0413181789,0.0000002367\C,-0.507 0587122,0.6880083568,0.0000013134\H,-0.451042037,1.3391384317,0.875686 746\H,-0.4510422213,1.3391417285,-0.8756816777\C,0.671718342,-0.278499 8087,-0.000000682\H,0.6407678472,-0.9244691206,-0.8787658584\H,0.64076 82895,-0.9244722124,0.8787622338\C,1.9788586477,0.480028177,0.00000031 85\H,2.0971056152,1.1005995867,-0.8886317479\H,2.0971061053,1.10059639 82,0.8886345564\C,-2.1322532543,-0.7936878419,-1.2559782937\H,-1.48384 01695,-1.6691983151,-1.2870687224\H,-1.9570948334,-0.1939546583,-2.148 982421\H,-3.1638934033,-1.1508996396,-1.280122914\O,-2.7814173661,1.16 13845755,0.0000020025\H,-3.6835923507,0.8382701591,0.0000015242\O,3.05 33181579,-0.4883658773,-0.0000017288\O,4.2193950324,0.0870506681,-0.00 0001177\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0451456\S2=0.75454 \S2-1=0.\S2A=0.750014\RMSD=3.930e-09\RMSF=4.741e-05\Dipole=-1.3611503, -0.3080064,0.\Quadrupole=-5.3020158,1.0595871,4.2424287,4.4092241,0.00 00106,-0.0000059\PG=C01 [X(C6H13O3)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 2 days 9 hours 32 minutes 57.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 09:50:16 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r019-avtz.chk" ---- M019 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.9570948039,-0.1939616906,2.1489821335 C,0,-2.1322533846,-0.7936919075,1.2559760412 H,0,-1.4838405064,-1.6692026311,1.2870635925 H,0,-3.1638936125,-1.1509035573,1.2801195241 C,0,-1.8946723821,0.0413181789,0.0000002367 C,0,-0.5070587122,0.6880083568,0.0000013134 H,0,-0.451042037,1.3391384317,0.875686746 H,0,-0.4510422213,1.3391417285,-0.8756816777 C,0,0.671718342,-0.2784998087,-0.000000682 H,0,0.6407678472,-0.9244691206,-0.8787658584 H,0,0.6407682895,-0.9244722124,0.8787622338 C,0,1.9788586477,0.480028177,0.0000003185 H,0,2.0971056152,1.1005995867,-0.8886317479 H,0,2.0971061053,1.1005963982,0.8886345564 C,0,-2.1322532543,-0.7936878419,-1.2559782937 H,0,-1.4838401695,-1.6691983151,-1.2870687224 H,0,-1.9570948334,-0.1939546583,-2.148982421 H,0,-3.1638934033,-1.1508996396,-1.280122914 O,0,-2.7814173661,1.1613845755,0.0000020025 H,0,-3.6835923507,0.8382701591,0.0000015242 O,0,3.0533181579,-0.4883658773,-0.0000017288 O,0,4.2193950324,0.0870506681,-0.000001177 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5268 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5309 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5268 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4286 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5244 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5113 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4465 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3003 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8471 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2836 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3693 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.3758 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.7281 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1263 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8428 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.6944 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.4024 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8428 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.3807 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4024 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.349 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.349 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.6632 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5309 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7665 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.7665 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.6983 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.6983 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.5244 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.2988 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.765 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.765 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3013 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.3013 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.8457 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.1815 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.4873 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.4873 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7281 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3693 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1263 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8471 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.3758 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2836 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6633 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7075 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.3123 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.7562 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.6106 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.9469 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.497 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.1303 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.8158 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.7403 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.8929 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.4965 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -174.695 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 62.4042 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.695 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 60.4966 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -62.4042 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 57.0992 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -57.0992 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -180.0 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.497 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.7562 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.7403 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.9469 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.3123 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.8158 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -179.1303 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.6105 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.8929 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -60.7086 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -180.0 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 60.7086 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 59.4265 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -59.4265 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -178.9588 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.1882 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -58.3853 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -62.1882 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 178.9587 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 58.3853 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -61.7543 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 61.7543 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -180.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 59.9666 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -176.5248 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -58.2791 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 176.5248 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -59.9666 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 58.2791 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 180.0 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 58.7076 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -58.7076 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957095 -0.193962 2.148982 2 6 0 -2.132253 -0.793692 1.255976 3 1 0 -1.483841 -1.669203 1.287064 4 1 0 -3.163894 -1.150904 1.280120 5 6 0 -1.894672 0.041318 0.000000 6 6 0 -0.507059 0.688008 0.000001 7 1 0 -0.451042 1.339138 0.875687 8 1 0 -0.451042 1.339142 -0.875682 9 6 0 0.671718 -0.278500 -0.000001 10 1 0 0.640768 -0.924469 -0.878766 11 1 0 0.640768 -0.924472 0.878762 12 6 0 1.978859 0.480028 0.000000 13 1 0 2.097106 1.100600 -0.888632 14 1 0 2.097106 1.100596 0.888635 15 6 0 -2.132253 -0.793688 -1.255978 16 1 0 -1.483840 -1.669198 -1.287069 17 1 0 -1.957095 -0.193955 -2.148982 18 1 0 -3.163893 -1.150900 -1.280123 19 8 0 -2.781417 1.161385 0.000002 20 1 0 -3.683592 0.838270 0.000002 21 8 0 3.053318 -0.488366 -0.000002 22 8 0 4.219395 0.087051 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089870 0.000000 3 H 1.772910 1.089920 0.000000 4 H 1.768339 1.092000 1.758198 0.000000 5 C 2.162724 1.526814 2.179724 2.161254 0.000000 6 C 2.738356 2.532620 2.857810 3.475496 1.530908 7 H 2.497974 2.742272 3.207182 3.704516 2.129609 8 H 3.710417 3.452451 3.846333 4.267009 2.129609 9 C 3.396459 3.115310 2.870021 4.136631 2.586241 10 H 4.055834 3.501981 3.124005 4.380355 2.851917 11 H 2.982616 2.801614 2.288077 3.832468 2.851917 12 C 4.534767 4.483423 4.273875 5.544957 3.898296 13 H 5.228721 5.106384 5.022811 6.119711 4.224457 14 H 4.438570 4.648736 4.544635 5.735907 4.224457 15 C 3.461807 2.511954 2.766591 2.761101 1.526814 16 H 3.769183 2.766591 2.574132 3.111537 2.179724 17 H 4.297965 3.461807 3.769183 3.759103 2.162724 18 H 3.759103 2.761101 3.111537 2.560242 2.161254 19 O 2.671065 2.412718 3.369341 2.670518 1.428589 20 H 2.943538 2.578260 3.575312 2.421900 1.958409 21 O 5.459766 5.344236 4.861761 6.382115 4.976261 22 O 6.545695 6.534265 6.104741 7.595011 6.114238 6 7 8 9 10 6 C 0.000000 7 H 1.092673 0.000000 8 H 1.092673 1.751368 0.000000 9 C 1.524353 2.155034 2.155034 0.000000 10 H 2.165599 3.064975 2.513164 1.091083 0.000000 11 H 2.165599 2.513164 3.064975 1.091083 1.757528 12 C 2.494602 2.722006 2.722005 1.511284 2.129631 13 H 2.782368 3.108501 2.559322 2.173318 2.494378 14 H 2.782368 2.559322 3.108501 2.173318 3.057044 15 C 2.532620 3.452451 2.742272 3.115310 2.801614 16 H 2.857809 3.846332 3.207183 2.870021 2.288076 17 H 2.738356 3.710417 2.497974 3.396458 2.982615 18 H 3.475496 4.267009 3.704516 4.136630 3.832467 19 O 2.323100 2.495810 2.495810 3.741312 4.102971 20 H 3.180086 3.386307 3.386307 4.496210 4.751797 21 O 3.749685 4.048104 4.048103 2.390829 2.604383 22 O 4.764506 4.914014 4.914014 3.566460 3.821253 11 12 13 14 15 11 H 0.000000 12 C 2.129631 0.000000 13 H 3.057044 1.090302 0.000000 14 H 2.494378 1.090302 1.777266 0.000000 15 C 3.501981 4.483422 4.648736 5.106384 0.000000 16 H 3.124004 4.273875 4.544635 5.022810 1.089920 17 H 4.055834 4.534767 4.438569 5.228721 1.089870 18 H 4.380354 5.544956 5.735907 6.119711 1.092000 19 O 4.102971 4.808791 4.959168 4.959169 2.412718 20 H 4.751797 5.673772 5.854482 5.854482 2.578260 21 O 2.604383 1.446461 2.056409 2.056409 5.344235 22 O 3.821253 2.274738 2.514171 2.514172 6.534265 16 17 18 19 20 16 H 0.000000 17 H 1.772910 0.000000 18 H 1.758198 1.768339 0.000000 19 O 3.369341 2.671065 2.670518 0.000000 20 H 3.575312 2.943538 2.421901 0.958292 0.000000 21 O 4.861760 5.459765 6.382114 6.063482 6.866289 22 O 6.104740 6.545694 7.595010 7.082766 7.938611 21 22 21 O 0.000000 22 O 1.300323 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.950289 -0.195584 -2.148982 2 6 0 2.124874 -0.795481 -1.255976 3 1 0 1.475623 -1.670371 -1.287064 4 1 0 3.156171 -1.153681 -1.280120 5 6 0 1.888092 0.039756 0.000000 6 6 0 0.501099 0.687774 -0.000002 7 1 0 0.445705 1.338958 -0.875687 8 1 0 0.445705 1.338961 0.875681 9 6 0 -0.678603 -0.277605 0.000000 10 1 0 -0.648271 -0.923604 0.878766 11 1 0 -0.648272 -0.923607 -0.878762 12 6 0 -1.985017 0.482174 -0.000001 13 1 0 -2.102670 1.102859 0.888632 14 1 0 -2.102670 1.102856 -0.888635 15 6 0 2.124874 -0.795477 1.255978 16 1 0 1.475623 -1.670367 1.287068 17 1 0 1.950290 -0.195577 2.148982 18 1 0 3.156171 -1.153677 1.280123 19 8 0 2.775909 1.158973 -0.000002 20 1 0 3.677775 0.834994 -0.000002 21 8 0 -3.060403 -0.485190 0.000002 22 8 0 -4.225928 0.091342 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0390712 0.5748203 0.5695635 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 475.6016135076 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 = 475.5871889791 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r019-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 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045145578 A.U. after 2 cycles NFock= 2 Conv=0.70D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.16922739D+03 **** Warning!!: The largest beta MO coefficient is 0.17048905D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.27D+01 1.59D+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= 7.59D+00 3.34D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.71D-01 1.82D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.45D-02 1.69D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 3.27D-04 1.56D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 3.13D-06 1.39D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.92D-08 1.82D-05. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.87D-10 1.84D-06. 6 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.28D-12 1.46D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 8.20D-14 3.05D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.02D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 511 with 69 vectors. Isotropic polarizability for W= 0.000000 90.62 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 -- -19.37378 -19.32053 -19.25655 -10.35555 -10.35190 Alpha occ. eigenvalues -- -10.30269 -10.29384 -10.28360 -10.28359 -1.30808 Alpha occ. eigenvalues -- -1.13546 -0.99169 -0.91887 -0.86240 -0.80209 Alpha occ. eigenvalues -- -0.78550 -0.72814 -0.66371 -0.62565 -0.61104 Alpha occ. eigenvalues -- -0.59523 -0.57630 -0.57010 -0.54872 -0.53462 Alpha occ. eigenvalues -- -0.51235 -0.49420 -0.47298 -0.46718 -0.46083 Alpha occ. eigenvalues -- -0.44803 -0.44787 -0.42956 -0.40922 -0.36831 Alpha occ. eigenvalues -- -0.36754 -0.36482 Alpha virt. eigenvalues -- 0.02499 0.03572 0.03683 0.03932 0.05084 Alpha virt. eigenvalues -- 0.05221 0.05818 0.05906 0.06003 0.07361 Alpha virt. eigenvalues -- 0.07941 0.08244 0.09452 0.09471 0.10575 Alpha virt. eigenvalues -- 0.10788 0.11366 0.11681 0.11769 0.12473 Alpha virt. eigenvalues -- 0.12846 0.13431 0.13717 0.13878 0.14075 Alpha virt. eigenvalues -- 0.14346 0.14932 0.15165 0.16414 0.16551 Alpha virt. eigenvalues -- 0.17460 0.17611 0.17746 0.18172 0.18685 Alpha virt. eigenvalues -- 0.19565 0.20792 0.20828 0.21158 0.21899 Alpha virt. eigenvalues -- 0.21956 0.22193 0.22984 0.23499 0.24039 Alpha virt. eigenvalues -- 0.24124 0.24935 0.25115 0.25230 0.26022 Alpha virt. eigenvalues -- 0.26808 0.26867 0.27513 0.28053 0.28340 Alpha virt. eigenvalues -- 0.28918 0.29081 0.29589 0.30628 0.30631 Alpha virt. eigenvalues -- 0.31603 0.31677 0.32055 0.32824 0.33348 Alpha virt. eigenvalues -- 0.33414 0.34595 0.34743 0.35191 0.35547 Alpha virt. eigenvalues -- 0.35767 0.36047 0.36509 0.36521 0.37799 Alpha virt. eigenvalues -- 0.37900 0.38175 0.38493 0.39443 0.39485 Alpha virt. eigenvalues -- 0.39856 0.40026 0.40552 0.40570 0.41393 Alpha virt. eigenvalues -- 0.41536 0.41797 0.42307 0.43566 0.43752 Alpha virt. eigenvalues -- 0.44294 0.44852 0.45313 0.45315 0.45405 Alpha virt. eigenvalues -- 0.46829 0.47300 0.47969 0.48122 0.48583 Alpha virt. eigenvalues -- 0.48999 0.49989 0.50188 0.50763 0.50897 Alpha virt. eigenvalues -- 0.51306 0.52340 0.52518 0.53185 0.53486 Alpha virt. eigenvalues -- 0.54384 0.54525 0.55064 0.55454 0.56287 Alpha virt. eigenvalues -- 0.57216 0.57218 0.57635 0.58361 0.58956 Alpha virt. eigenvalues -- 0.60092 0.60158 0.60416 0.60658 0.61685 Alpha virt. eigenvalues -- 0.63004 0.63193 0.63537 0.64470 0.64899 Alpha virt. eigenvalues -- 0.65914 0.66690 0.67126 0.67590 0.67756 Alpha virt. eigenvalues -- 0.68640 0.69378 0.69387 0.70734 0.71376 Alpha virt. eigenvalues -- 0.71408 0.72673 0.72819 0.73748 0.74777 Alpha virt. eigenvalues -- 0.75166 0.75300 0.76415 0.77071 0.77511 Alpha virt. eigenvalues -- 0.78154 0.78223 0.79461 0.80000 0.80448 Alpha virt. eigenvalues -- 0.81143 0.81742 0.82319 0.82442 0.82957 Alpha virt. eigenvalues -- 0.83183 0.83448 0.84757 0.85184 0.85905 Alpha virt. eigenvalues -- 0.86114 0.86364 0.88457 0.88680 0.89999 Alpha virt. eigenvalues -- 0.90258 0.90287 0.90813 0.90865 0.91386 Alpha virt. eigenvalues -- 0.92014 0.92605 0.93245 0.93622 0.93818 Alpha virt. eigenvalues -- 0.94373 0.95055 0.95254 0.96112 0.97353 Alpha virt. eigenvalues -- 0.98433 0.98512 0.99574 1.00194 1.00628 Alpha virt. eigenvalues -- 1.01737 1.02063 1.02497 1.03314 1.03321 Alpha virt. eigenvalues -- 1.04792 1.05245 1.06283 1.06848 1.06947 Alpha virt. eigenvalues -- 1.07373 1.08353 1.08904 1.09197 1.10239 Alpha virt. eigenvalues -- 1.10315 1.10644 1.11295 1.12313 1.12918 Alpha virt. eigenvalues -- 1.13920 1.14545 1.14679 1.15110 1.15775 Alpha virt. eigenvalues -- 1.16292 1.17374 1.18393 1.19028 1.19274 Alpha virt. eigenvalues -- 1.20163 1.21040 1.22123 1.22773 1.22794 Alpha virt. eigenvalues -- 1.23165 1.23435 1.24121 1.25577 1.26789 Alpha virt. eigenvalues -- 1.27283 1.28475 1.29025 1.30513 1.30667 Alpha virt. eigenvalues -- 1.32164 1.32448 1.33584 1.33654 1.34383 Alpha virt. eigenvalues -- 1.34641 1.36440 1.37624 1.37849 1.38695 Alpha virt. eigenvalues -- 1.38976 1.40225 1.40966 1.42255 1.43071 Alpha virt. eigenvalues -- 1.43109 1.43230 1.44378 1.44838 1.45584 Alpha virt. eigenvalues -- 1.46247 1.46520 1.47462 1.48825 1.48961 Alpha virt. eigenvalues -- 1.50175 1.51210 1.51668 1.52882 1.53095 Alpha virt. eigenvalues -- 1.53692 1.54730 1.55171 1.56347 1.56512 Alpha virt. eigenvalues -- 1.57396 1.57476 1.59256 1.59527 1.59978 Alpha virt. eigenvalues -- 1.60228 1.60766 1.61918 1.62120 1.63480 Alpha virt. eigenvalues -- 1.64317 1.64328 1.64756 1.65088 1.65895 Alpha virt. eigenvalues -- 1.66383 1.66475 1.66892 1.67267 1.69236 Alpha virt. eigenvalues -- 1.69291 1.70395 1.70674 1.70679 1.72048 Alpha virt. eigenvalues -- 1.72582 1.72836 1.74326 1.74474 1.76259 Alpha virt. eigenvalues -- 1.76973 1.77446 1.77673 1.79689 1.80234 Alpha virt. eigenvalues -- 1.80558 1.81826 1.83435 1.83929 1.84174 Alpha virt. eigenvalues -- 1.84712 1.85818 1.86198 1.88238 1.89036 Alpha virt. eigenvalues -- 1.89515 1.90427 1.91177 1.91565 1.92894 Alpha virt. eigenvalues -- 1.93278 1.93910 1.94574 1.95817 1.96767 Alpha virt. eigenvalues -- 1.97147 1.98813 1.99871 2.00517 2.01583 Alpha virt. eigenvalues -- 2.02158 2.02590 2.03191 2.04264 2.05783 Alpha virt. eigenvalues -- 2.07182 2.07649 2.08292 2.08564 2.09858 Alpha virt. eigenvalues -- 2.10005 2.10987 2.11339 2.13211 2.13910 Alpha virt. eigenvalues -- 2.15090 2.15325 2.16304 2.17329 2.17807 Alpha virt. eigenvalues -- 2.19098 2.19104 2.20812 2.21534 2.22910 Alpha virt. eigenvalues -- 2.22962 2.23266 2.26592 2.27033 2.27605 Alpha virt. eigenvalues -- 2.28700 2.31442 2.31660 2.33256 2.33394 Alpha virt. eigenvalues -- 2.33873 2.35506 2.36063 2.37671 2.38482 Alpha virt. eigenvalues -- 2.40172 2.40552 2.42003 2.42308 2.44449 Alpha virt. eigenvalues -- 2.45716 2.46024 2.47002 2.48524 2.52513 Alpha virt. eigenvalues -- 2.56098 2.56784 2.57439 2.58961 2.60407 Alpha virt. eigenvalues -- 2.62232 2.63827 2.65734 2.66757 2.68841 Alpha virt. eigenvalues -- 2.69099 2.69673 2.73321 2.73366 2.75058 Alpha virt. eigenvalues -- 2.78641 2.80267 2.83163 2.83192 2.86395 Alpha virt. eigenvalues -- 2.89433 2.92443 2.93450 2.94730 2.98370 Alpha virt. eigenvalues -- 3.02336 3.03439 3.03902 3.04350 3.05177 Alpha virt. eigenvalues -- 3.06535 3.08344 3.10286 3.18876 3.20403 Alpha virt. eigenvalues -- 3.21290 3.22909 3.24457 3.25724 3.29183 Alpha virt. eigenvalues -- 3.30177 3.30600 3.33321 3.34659 3.35638 Alpha virt. eigenvalues -- 3.36356 3.36754 3.37517 3.39170 3.39272 Alpha virt. eigenvalues -- 3.42953 3.43097 3.45547 3.46845 3.48049 Alpha virt. eigenvalues -- 3.49147 3.49581 3.50884 3.52192 3.52600 Alpha virt. eigenvalues -- 3.53808 3.55082 3.55446 3.56589 3.57583 Alpha virt. eigenvalues -- 3.59354 3.60528 3.61322 3.62000 3.62940 Alpha virt. eigenvalues -- 3.63497 3.66085 3.67255 3.69376 3.69794 Alpha virt. eigenvalues -- 3.70035 3.72134 3.72943 3.73508 3.74108 Alpha virt. eigenvalues -- 3.74421 3.76088 3.77115 3.77629 3.80272 Alpha virt. eigenvalues -- 3.80582 3.82321 3.82959 3.83788 3.83969 Alpha virt. eigenvalues -- 3.84900 3.85271 3.88297 3.89123 3.90532 Alpha virt. eigenvalues -- 3.90673 3.92541 3.94329 3.94816 3.95404 Alpha virt. eigenvalues -- 3.95958 3.97207 4.00054 4.00772 4.02133 Alpha virt. eigenvalues -- 4.02322 4.02721 4.04742 4.05526 4.07170 Alpha virt. eigenvalues -- 4.07518 4.09646 4.09906 4.10823 4.12621 Alpha virt. eigenvalues -- 4.12630 4.15521 4.17077 4.17892 4.19081 Alpha virt. eigenvalues -- 4.19500 4.20207 4.22439 4.23185 4.25235 Alpha virt. eigenvalues -- 4.27349 4.27388 4.27399 4.31430 4.35710 Alpha virt. eigenvalues -- 4.35913 4.38338 4.38665 4.38932 4.41127 Alpha virt. eigenvalues -- 4.41467 4.42532 4.44831 4.46899 4.47891 Alpha virt. eigenvalues -- 4.49447 4.50738 4.51781 4.54244 4.55060 Alpha virt. eigenvalues -- 4.55910 4.56846 4.58525 4.59373 4.61337 Alpha virt. eigenvalues -- 4.61459 4.64101 4.64321 4.64493 4.65399 Alpha virt. eigenvalues -- 4.66956 4.68235 4.69414 4.72370 4.72767 Alpha virt. eigenvalues -- 4.72912 4.74552 4.76396 4.78232 4.79346 Alpha virt. eigenvalues -- 4.81888 4.82089 4.83915 4.85828 4.87808 Alpha virt. eigenvalues -- 4.88813 4.89449 4.90229 4.94175 4.94685 Alpha virt. eigenvalues -- 4.97193 4.98059 4.98606 5.00080 5.00887 Alpha virt. eigenvalues -- 5.02076 5.04923 5.06391 5.09477 5.11766 Alpha virt. eigenvalues -- 5.12489 5.13317 5.15150 5.16003 5.16305 Alpha virt. eigenvalues -- 5.17228 5.17716 5.20596 5.20814 5.20860 Alpha virt. eigenvalues -- 5.23866 5.26251 5.27769 5.28349 5.31237 Alpha virt. eigenvalues -- 5.32270 5.32512 5.34283 5.34408 5.38192 Alpha virt. eigenvalues -- 5.40290 5.41668 5.44278 5.44857 5.45759 Alpha virt. eigenvalues -- 5.46500 5.49154 5.49697 5.52355 5.53239 Alpha virt. eigenvalues -- 5.54664 5.59288 5.60552 5.62662 5.63910 Alpha virt. eigenvalues -- 5.64601 5.68940 5.69350 5.74847 5.77223 Alpha virt. eigenvalues -- 5.82442 5.82464 5.87201 5.88026 5.90591 Alpha virt. eigenvalues -- 5.92173 5.95976 5.95977 5.96795 5.96797 Alpha virt. eigenvalues -- 5.99319 5.99998 6.00874 6.07807 6.10171 Alpha virt. eigenvalues -- 6.10685 6.15161 6.17747 6.19706 6.22223 Alpha virt. eigenvalues -- 6.23634 6.32324 6.38405 6.38869 6.43808 Alpha virt. eigenvalues -- 6.45082 6.52613 6.57093 6.58939 6.59514 Alpha virt. eigenvalues -- 6.60866 6.63445 6.65750 6.67429 6.68159 Alpha virt. eigenvalues -- 6.71454 6.71581 6.72013 6.77568 6.78519 Alpha virt. eigenvalues -- 6.79284 6.87640 6.91788 6.93423 7.05455 Alpha virt. eigenvalues -- 7.06214 7.14748 7.16931 7.17561 7.24239 Alpha virt. eigenvalues -- 7.24830 7.26686 7.33631 7.35092 7.44046 Alpha virt. eigenvalues -- 7.56015 7.66202 7.77155 7.94519 7.96225 Alpha virt. eigenvalues -- 8.25460 8.31395 13.16998 14.51864 16.56334 Alpha virt. eigenvalues -- 17.40713 17.65778 17.77955 17.90160 18.42290 Alpha virt. eigenvalues -- 19.49875 Beta occ. eigenvalues -- -19.36493 -19.30370 -19.25655 -10.35555 -10.35226 Beta occ. eigenvalues -- -10.30269 -10.29385 -10.28360 -10.28359 -1.27977 Beta occ. eigenvalues -- -1.13547 -0.96563 -0.91376 -0.85556 -0.80209 Beta occ. eigenvalues -- -0.77888 -0.72470 -0.66276 -0.60213 -0.59748 Beta occ. eigenvalues -- -0.59349 -0.57022 -0.55505 -0.54398 -0.51762 Beta occ. eigenvalues -- -0.51231 -0.47971 -0.47006 -0.46004 -0.45427 Beta occ. eigenvalues -- -0.44786 -0.44084 -0.42651 -0.40879 -0.36823 Beta occ. eigenvalues -- -0.34826 Beta virt. eigenvalues -- -0.03082 0.02499 0.03588 0.03734 0.03929 Beta virt. eigenvalues -- 0.05176 0.05240 0.05820 0.05904 0.06061 Beta virt. eigenvalues -- 0.07494 0.07972 0.08264 0.09454 0.09509 Beta virt. eigenvalues -- 0.10631 0.10787 0.11409 0.11685 0.11788 Beta virt. eigenvalues -- 0.12503 0.12875 0.13518 0.13745 0.13937 Beta virt. eigenvalues -- 0.14136 0.14418 0.14937 0.15184 0.16559 Beta virt. eigenvalues -- 0.16692 0.17500 0.17626 0.17764 0.18242 Beta virt. eigenvalues -- 0.18713 0.19779 0.20803 0.21040 0.21341 Beta virt. eigenvalues -- 0.22120 0.22244 0.22259 0.23069 0.23678 Beta virt. eigenvalues -- 0.24243 0.24268 0.25084 0.25194 0.25423 Beta virt. eigenvalues -- 0.26125 0.26911 0.27081 0.27539 0.28044 Beta virt. eigenvalues -- 0.28330 0.28983 0.29112 0.29650 0.30734 Beta virt. eigenvalues -- 0.30759 0.31677 0.31682 0.32070 0.32903 Beta virt. eigenvalues -- 0.33364 0.33500 0.34655 0.34769 0.35206 Beta virt. eigenvalues -- 0.35574 0.35843 0.36183 0.36527 0.36582 Beta virt. eigenvalues -- 0.37815 0.37902 0.38219 0.38578 0.39459 Beta virt. eigenvalues -- 0.39501 0.39917 0.40053 0.40556 0.40593 Beta virt. eigenvalues -- 0.41419 0.41537 0.41806 0.42327 0.43579 Beta virt. eigenvalues -- 0.43767 0.44335 0.44861 0.45324 0.45434 Beta virt. eigenvalues -- 0.45446 0.46840 0.47445 0.47967 0.48140 Beta virt. eigenvalues -- 0.48579 0.49035 0.49997 0.50213 0.50789 Beta virt. eigenvalues -- 0.50910 0.51311 0.52364 0.52523 0.53201 Beta virt. eigenvalues -- 0.53503 0.54392 0.54527 0.55067 0.55553 Beta virt. eigenvalues -- 0.56297 0.57245 0.57300 0.57652 0.58383 Beta virt. eigenvalues -- 0.59005 0.60092 0.60280 0.60436 0.60698 Beta virt. eigenvalues -- 0.61689 0.63041 0.63229 0.63551 0.64629 Beta virt. eigenvalues -- 0.65119 0.65927 0.66750 0.67121 0.67711 Beta virt. eigenvalues -- 0.67803 0.68699 0.69428 0.69437 0.70751 Beta virt. eigenvalues -- 0.71410 0.71524 0.72701 0.72938 0.73819 Beta virt. eigenvalues -- 0.74792 0.75304 0.75332 0.76440 0.77094 Beta virt. eigenvalues -- 0.77543 0.78283 0.78798 0.79498 0.80073 Beta virt. eigenvalues -- 0.80464 0.81167 0.82050 0.82425 0.82522 Beta virt. eigenvalues -- 0.83122 0.83203 0.83579 0.84778 0.85316 Beta virt. eigenvalues -- 0.85955 0.86153 0.86505 0.88485 0.88699 Beta virt. eigenvalues -- 0.90005 0.90309 0.90309 0.90861 0.90997 Beta virt. eigenvalues -- 0.91422 0.92096 0.92661 0.93301 0.93797 Beta virt. eigenvalues -- 0.93817 0.94402 0.95084 0.95260 0.96123 Beta virt. eigenvalues -- 0.97377 0.98555 0.98576 0.99586 1.00232 Beta virt. eigenvalues -- 1.00719 1.01761 1.02106 1.02581 1.03355 Beta virt. eigenvalues -- 1.03413 1.04820 1.05334 1.06349 1.06917 Beta virt. eigenvalues -- 1.07013 1.07391 1.08382 1.09035 1.09218 Beta virt. eigenvalues -- 1.10300 1.10392 1.10876 1.11309 1.12345 Beta virt. eigenvalues -- 1.12919 1.13940 1.14580 1.14966 1.15111 Beta virt. eigenvalues -- 1.15776 1.16311 1.17372 1.18539 1.19063 Beta virt. eigenvalues -- 1.19279 1.20307 1.21048 1.22132 1.22781 Beta virt. eigenvalues -- 1.22923 1.23454 1.23533 1.24157 1.25601 Beta virt. eigenvalues -- 1.26796 1.27292 1.28534 1.29115 1.30684 Beta virt. eigenvalues -- 1.30706 1.32173 1.32507 1.33672 1.33824 Beta virt. eigenvalues -- 1.34404 1.34996 1.36460 1.37690 1.37933 Beta virt. eigenvalues -- 1.38740 1.38971 1.40589 1.41000 1.42294 Beta virt. eigenvalues -- 1.43087 1.43241 1.43431 1.44526 1.44940 Beta virt. eigenvalues -- 1.45609 1.46284 1.46575 1.47466 1.48872 Beta virt. eigenvalues -- 1.49090 1.50190 1.51260 1.51711 1.52903 Beta virt. eigenvalues -- 1.53168 1.53773 1.54759 1.55245 1.56392 Beta virt. eigenvalues -- 1.56584 1.57444 1.57501 1.59266 1.59576 Beta virt. eigenvalues -- 1.60009 1.60242 1.60776 1.61966 1.62162 Beta virt. eigenvalues -- 1.63525 1.64349 1.64371 1.64890 1.65103 Beta virt. eigenvalues -- 1.65935 1.66425 1.66640 1.66961 1.67300 Beta virt. eigenvalues -- 1.69246 1.69397 1.70420 1.70702 1.70729 Beta virt. eigenvalues -- 1.72080 1.72738 1.72953 1.74379 1.74514 Beta virt. eigenvalues -- 1.76317 1.76990 1.77459 1.77736 1.79710 Beta virt. eigenvalues -- 1.80245 1.80580 1.81868 1.83450 1.83987 Beta virt. eigenvalues -- 1.84425 1.84757 1.85832 1.86207 1.88262 Beta virt. eigenvalues -- 1.89161 1.89560 1.90610 1.91190 1.91589 Beta virt. eigenvalues -- 1.92924 1.93289 1.93977 1.94635 1.95945 Beta virt. eigenvalues -- 1.96892 1.97260 1.98894 2.00139 2.00649 Beta virt. eigenvalues -- 2.01829 2.02421 2.02797 2.03839 2.04478 Beta virt. eigenvalues -- 2.05851 2.07247 2.07866 2.08603 2.08900 Beta virt. eigenvalues -- 2.10515 2.10700 2.11476 2.11671 2.13406 Beta virt. eigenvalues -- 2.14411 2.15453 2.15843 2.16421 2.17608 Beta virt. eigenvalues -- 2.17840 2.19310 2.19375 2.21202 2.22167 Beta virt. eigenvalues -- 2.23062 2.23327 2.23471 2.26759 2.27505 Beta virt. eigenvalues -- 2.27794 2.29164 2.31681 2.31781 2.33414 Beta virt. eigenvalues -- 2.33569 2.34109 2.35654 2.36113 2.37874 Beta virt. eigenvalues -- 2.38535 2.40486 2.40769 2.42228 2.42508 Beta virt. eigenvalues -- 2.44538 2.45962 2.46173 2.47267 2.48813 Beta virt. eigenvalues -- 2.52740 2.56121 2.56820 2.57662 2.59046 Beta virt. eigenvalues -- 2.60481 2.62451 2.64073 2.65913 2.66935 Beta virt. eigenvalues -- 2.69223 2.69536 2.69786 2.73535 2.73753 Beta virt. eigenvalues -- 2.75314 2.78909 2.80479 2.83279 2.83911 Beta virt. eigenvalues -- 2.86614 2.89544 2.92558 2.93563 2.95019 Beta virt. eigenvalues -- 2.98438 3.02543 3.03467 3.04384 3.04579 Beta virt. eigenvalues -- 3.05194 3.06754 3.08582 3.10342 3.18920 Beta virt. eigenvalues -- 3.20581 3.23174 3.23404 3.24489 3.25736 Beta virt. eigenvalues -- 3.29325 3.30369 3.30607 3.33434 3.34675 Beta virt. eigenvalues -- 3.35771 3.36697 3.36792 3.37623 3.39215 Beta virt. eigenvalues -- 3.39414 3.43030 3.43137 3.45563 3.46894 Beta virt. eigenvalues -- 3.48094 3.49160 3.49619 3.50960 3.52225 Beta virt. eigenvalues -- 3.52685 3.53861 3.55158 3.55469 3.56690 Beta virt. eigenvalues -- 3.57611 3.59376 3.60605 3.61349 3.62044 Beta virt. eigenvalues -- 3.62950 3.63515 3.66110 3.67264 3.69463 Beta virt. eigenvalues -- 3.69832 3.70096 3.72180 3.72998 3.73592 Beta virt. eigenvalues -- 3.74212 3.74447 3.76129 3.77130 3.77646 Beta virt. eigenvalues -- 3.80327 3.80604 3.82430 3.82976 3.83838 Beta virt. eigenvalues -- 3.83999 3.84935 3.85316 3.88355 3.89182 Beta virt. eigenvalues -- 3.90619 3.90720 3.92555 3.94379 3.94905 Beta virt. eigenvalues -- 3.95492 3.95987 3.97243 4.00087 4.00795 Beta virt. eigenvalues -- 4.02344 4.02716 4.02732 4.04850 4.05570 Beta virt. eigenvalues -- 4.07190 4.07536 4.09669 4.09919 4.10925 Beta virt. eigenvalues -- 4.12688 4.13218 4.15589 4.17935 4.18283 Beta virt. eigenvalues -- 4.19226 4.19551 4.20338 4.22544 4.23311 Beta virt. eigenvalues -- 4.25495 4.27356 4.27418 4.27545 4.31768 Beta virt. eigenvalues -- 4.35847 4.35970 4.38408 4.39118 4.39924 Beta virt. eigenvalues -- 4.41233 4.42222 4.42622 4.45680 4.47029 Beta virt. eigenvalues -- 4.47997 4.49547 4.51367 4.51848 4.54333 Beta virt. eigenvalues -- 4.55807 4.56135 4.56950 4.58611 4.59396 Beta virt. eigenvalues -- 4.61582 4.62036 4.64114 4.64335 4.64655 Beta virt. eigenvalues -- 4.65785 4.67084 4.68517 4.69514 4.72716 Beta virt. eigenvalues -- 4.72874 4.73066 4.74810 4.76418 4.78257 Beta virt. eigenvalues -- 4.79483 4.81943 4.82119 4.83967 4.85849 Beta virt. eigenvalues -- 4.87874 4.88858 4.89458 4.90301 4.94199 Beta virt. eigenvalues -- 4.94877 4.97319 4.98243 4.98673 5.00254 Beta virt. eigenvalues -- 5.00924 5.02117 5.04961 5.06419 5.09610 Beta virt. eigenvalues -- 5.11788 5.12591 5.13345 5.15204 5.16037 Beta virt. eigenvalues -- 5.16352 5.17280 5.17737 5.20614 5.20867 Beta virt. eigenvalues -- 5.20885 5.24027 5.26285 5.27775 5.28398 Beta virt. eigenvalues -- 5.31272 5.32274 5.32579 5.34290 5.34433 Beta virt. eigenvalues -- 5.38202 5.40305 5.41767 5.44296 5.44889 Beta virt. eigenvalues -- 5.45775 5.46516 5.49187 5.49722 5.52391 Beta virt. eigenvalues -- 5.53300 5.54868 5.59311 5.60568 5.62688 Beta virt. eigenvalues -- 5.64047 5.64680 5.69402 5.69580 5.75022 Beta virt. eigenvalues -- 5.77274 5.82476 5.82644 5.88117 5.88338 Beta virt. eigenvalues -- 5.90665 5.92182 5.95994 5.96383 5.96864 Beta virt. eigenvalues -- 5.98291 5.99606 6.00459 6.01719 6.07846 Beta virt. eigenvalues -- 6.10447 6.10782 6.15376 6.21696 6.23052 Beta virt. eigenvalues -- 6.23845 6.25597 6.32722 6.38594 6.41065 Beta virt. eigenvalues -- 6.45672 6.46674 6.52676 6.57597 6.59865 Beta virt. eigenvalues -- 6.60542 6.62547 6.63569 6.65791 6.68206 Beta virt. eigenvalues -- 6.69730 6.71500 6.71710 6.77897 6.78234 Beta virt. eigenvalues -- 6.79225 6.82705 6.89439 6.95742 6.96538 Beta virt. eigenvalues -- 7.05470 7.06231 7.17303 7.18698 7.18904 Beta virt. eigenvalues -- 7.25016 7.25833 7.28875 7.34547 7.35449 Beta virt. eigenvalues -- 7.47234 7.56025 7.66202 7.78166 7.95384 Beta virt. eigenvalues -- 7.96576 8.26477 8.31405 13.19972 14.53302 Beta virt. eigenvalues -- 16.56335 17.40712 17.65779 17.77955 17.90155 Beta virt. eigenvalues -- 18.42282 19.49875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421351 0.469493 -0.016028 -0.005406 -0.072922 -0.037387 2 C 0.469493 6.507863 0.320089 0.455133 -0.201153 -0.049907 3 H -0.016028 0.320089 0.382526 -0.016967 0.032951 0.005916 4 H -0.005406 0.455133 -0.016967 0.432508 -0.092943 0.005672 5 C -0.072922 -0.201153 0.032951 -0.092943 5.834384 -0.456851 6 C -0.037387 -0.049907 0.005916 0.005672 -0.456851 6.282865 7 H -0.024851 -0.051549 -0.001061 0.001416 -0.069529 0.424586 8 H 0.003056 0.022905 0.002099 0.000962 -0.069530 0.424587 9 C -0.007813 -0.047284 0.000181 -0.004151 0.114163 -0.023141 10 H 0.001193 0.008718 -0.003355 -0.003346 0.019425 -0.008156 11 H -0.002397 -0.025144 -0.034095 0.008863 0.019425 -0.008156 12 C 0.002330 -0.008892 0.006398 -0.001659 -0.032864 -0.041973 13 H -0.000013 -0.009904 -0.002446 -0.000215 -0.001711 -0.028659 14 H 0.000897 0.014564 0.003040 0.000045 -0.001711 -0.028659 15 C -0.001697 0.002265 -0.036654 -0.008882 -0.201153 -0.049907 16 H -0.002358 -0.036654 0.001050 0.003765 0.032951 0.005916 17 H 0.000776 -0.001697 -0.002358 -0.001888 -0.072922 -0.037387 18 H -0.001888 -0.008882 0.003765 -0.021026 -0.092943 0.005672 19 O 0.021019 0.047402 0.003944 0.001665 -0.594819 0.049149 20 H 0.011780 0.002251 -0.005094 0.000035 0.001542 -0.010727 21 O -0.000019 0.001532 0.000519 0.000004 -0.004706 -0.010613 22 O 0.000001 -0.000145 0.000038 -0.000006 0.002432 0.011268 7 8 9 10 11 12 1 H -0.024851 0.003056 -0.007813 0.001193 -0.002397 0.002330 2 C -0.051549 0.022905 -0.047284 0.008718 -0.025144 -0.008892 3 H -0.001061 0.002099 0.000181 -0.003355 -0.034095 0.006398 4 H 0.001416 0.000962 -0.004151 -0.003346 0.008863 -0.001659 5 C -0.069529 -0.069530 0.114163 0.019425 0.019425 -0.032864 6 C 0.424586 0.424587 -0.023141 -0.008156 -0.008156 -0.041973 7 H 0.458121 -0.000633 -0.016123 0.002646 0.000278 -0.044787 8 H -0.000633 0.458121 -0.016123 0.000278 0.002646 -0.044787 9 C -0.016123 -0.016123 5.899216 0.399836 0.399836 -0.322243 10 H 0.002646 0.000278 0.399836 0.609536 -0.027952 -0.115622 11 H 0.000278 0.002646 0.399836 -0.027952 0.609536 -0.115622 12 C -0.044787 -0.044787 -0.322243 -0.115622 -0.115622 6.442332 13 H -0.012402 -0.002835 -0.037244 -0.082136 0.052497 0.355176 14 H -0.002835 -0.012402 -0.037244 0.052497 -0.082136 0.355176 15 C 0.022905 -0.051549 -0.047284 -0.025144 0.008718 -0.008892 16 H 0.002099 -0.001061 0.000181 -0.034095 -0.003355 0.006398 17 H 0.003056 -0.024851 -0.007813 -0.002397 0.001193 0.002330 18 H 0.000962 0.001416 -0.004151 0.008863 -0.003346 -0.001659 19 O 0.014339 0.014339 0.016846 -0.000722 -0.000722 -0.012273 20 H -0.005972 -0.005972 -0.005692 0.000445 0.000445 0.003697 21 O 0.003179 0.003179 -0.104233 -0.014038 -0.014038 0.093922 22 O 0.002018 0.002018 -0.031935 -0.000740 -0.000740 -0.122076 13 14 15 16 17 18 1 H -0.000013 0.000897 -0.001697 -0.002358 0.000776 -0.001888 2 C -0.009904 0.014564 0.002265 -0.036654 -0.001697 -0.008882 3 H -0.002446 0.003040 -0.036654 0.001050 -0.002358 0.003765 4 H -0.000215 0.000045 -0.008882 0.003765 -0.001888 -0.021026 5 C -0.001711 -0.001711 -0.201153 0.032951 -0.072922 -0.092943 6 C -0.028659 -0.028659 -0.049907 0.005916 -0.037387 0.005672 7 H -0.012402 -0.002835 0.022905 0.002099 0.003056 0.000962 8 H -0.002835 -0.012402 -0.051549 -0.001061 -0.024851 0.001416 9 C -0.037244 -0.037244 -0.047284 0.000181 -0.007813 -0.004151 10 H -0.082136 0.052497 -0.025144 -0.034095 -0.002397 0.008863 11 H 0.052497 -0.082136 0.008718 -0.003355 0.001193 -0.003346 12 C 0.355176 0.355176 -0.008892 0.006398 0.002330 -0.001659 13 H 0.768402 -0.291955 0.014564 0.003040 0.000897 0.000045 14 H -0.291955 0.768402 -0.009904 -0.002446 -0.000013 -0.000215 15 C 0.014564 -0.009904 6.507863 0.320089 0.469493 0.455133 16 H 0.003040 -0.002446 0.320089 0.382526 -0.016028 -0.016967 17 H 0.000897 -0.000013 0.469493 -0.016028 0.421351 -0.005406 18 H 0.000045 -0.000215 0.455133 -0.016967 -0.005406 0.432508 19 O -0.000717 -0.000717 0.047402 0.003944 0.021019 0.001665 20 H 0.000297 0.000297 0.002251 -0.005094 0.011780 0.000035 21 O 0.016499 0.016499 0.001532 0.000519 -0.000019 0.000004 22 O 0.035185 0.035185 -0.000145 0.000038 0.000001 -0.000006 19 20 21 22 1 H 0.021019 0.011780 -0.000019 0.000001 2 C 0.047402 0.002251 0.001532 -0.000145 3 H 0.003944 -0.005094 0.000519 0.000038 4 H 0.001665 0.000035 0.000004 -0.000006 5 C -0.594819 0.001542 -0.004706 0.002432 6 C 0.049149 -0.010727 -0.010613 0.011268 7 H 0.014339 -0.005972 0.003179 0.002018 8 H 0.014339 -0.005972 0.003179 0.002018 9 C 0.016846 -0.005692 -0.104233 -0.031935 10 H -0.000722 0.000445 -0.014038 -0.000740 11 H -0.000722 0.000445 -0.014038 -0.000740 12 C -0.012273 0.003697 0.093922 -0.122076 13 H -0.000717 0.000297 0.016499 0.035185 14 H -0.000717 0.000297 0.016499 0.035185 15 C 0.047402 0.002251 0.001532 -0.000145 16 H 0.003944 -0.005094 0.000519 0.000038 17 H 0.021019 0.011780 -0.000019 0.000001 18 H 0.001665 0.000035 0.000004 -0.000006 19 O 9.079761 0.167427 0.000319 0.000079 20 H 0.167427 0.703563 -0.000016 -0.000014 21 O 0.000319 -0.000016 8.437457 -0.271781 22 O 0.000079 -0.000014 -0.271781 8.735925 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000977 -0.000545 0.001907 -0.002392 -0.000267 0.000982 2 C -0.000545 -0.002164 -0.000589 0.001278 0.000641 0.000440 3 H 0.001907 -0.000589 0.008751 -0.006826 -0.001420 0.002949 4 H -0.002392 0.001278 -0.006826 0.011530 -0.001755 -0.002408 5 C -0.000267 0.000641 -0.001420 -0.001755 0.001192 -0.004638 6 C 0.000982 0.000440 0.002949 -0.002408 -0.004638 0.016697 7 H 0.000031 -0.000050 0.001053 0.000175 -0.003216 0.002635 8 H 0.000027 0.000101 -0.000190 -0.000104 -0.003216 0.002635 9 C -0.000404 0.000463 -0.003167 0.001532 0.009196 -0.018080 10 H -0.000102 -0.003150 -0.001385 0.000389 -0.003007 0.003120 11 H 0.000287 0.004101 0.002324 -0.000682 -0.003007 0.003120 12 C -0.000170 -0.000964 -0.001449 0.000041 0.010536 -0.004506 13 H -0.000025 0.000860 0.000097 0.000078 0.000351 -0.001246 14 H 0.000038 -0.001183 -0.000127 -0.000121 0.000351 -0.001246 15 C -0.000214 0.001666 -0.000457 -0.000378 0.000641 0.000440 16 H -0.000353 -0.000457 -0.002876 0.001738 -0.001420 0.002949 17 H -0.000077 -0.000214 -0.000353 0.000319 -0.000267 0.000982 18 H 0.000319 -0.000378 0.001738 -0.002541 -0.001755 -0.002408 19 O -0.000045 0.000121 -0.000069 0.000057 0.001036 -0.000724 20 H -0.000009 -0.000010 -0.000027 0.000025 0.000064 -0.000002 21 O 0.000058 0.000166 0.000168 -0.000020 -0.000662 -0.002361 22 O -0.000019 -0.000139 -0.000049 -0.000003 0.000010 0.001463 7 8 9 10 11 12 1 H 0.000031 0.000027 -0.000404 -0.000102 0.000287 -0.000170 2 C -0.000050 0.000101 0.000463 -0.003150 0.004101 -0.000964 3 H 0.001053 -0.000190 -0.003167 -0.001385 0.002324 -0.001449 4 H 0.000175 -0.000104 0.001532 0.000389 -0.000682 0.000041 5 C -0.003216 -0.003216 0.009196 -0.003007 -0.003007 0.010536 6 C 0.002635 0.002635 -0.018080 0.003120 0.003120 -0.004506 7 H 0.009033 -0.007620 -0.000989 -0.005396 0.005917 0.001088 8 H -0.007620 0.009033 -0.000989 0.005917 -0.005396 0.001088 9 C -0.000989 -0.000989 0.051294 -0.001445 -0.001445 -0.021121 10 H -0.005396 0.005917 -0.001445 -0.008735 0.008361 -0.005927 11 H 0.005917 -0.005396 -0.001445 0.008361 -0.008735 -0.005927 12 C 0.001088 0.001088 -0.021121 -0.005927 -0.005927 0.004201 13 H 0.004269 -0.006566 -0.012382 0.007565 -0.005025 0.009170 14 H -0.006566 0.004269 -0.012382 -0.005025 0.007565 0.009170 15 C 0.000101 -0.000050 0.000463 0.004101 -0.003150 -0.000964 16 H -0.000190 0.001053 -0.003167 0.002324 -0.001385 -0.001449 17 H 0.000027 0.000031 -0.000404 0.000287 -0.000102 -0.000170 18 H -0.000104 0.000175 0.001532 -0.000682 0.000389 0.000041 19 O 0.000079 0.000079 0.000043 -0.000001 -0.000001 -0.000239 20 H -0.000002 -0.000002 -0.000072 0.000004 0.000004 0.000031 21 O 0.000064 0.000064 0.027413 0.003435 0.003435 -0.017910 22 O -0.000104 -0.000104 -0.012789 0.000323 0.000323 0.002677 13 14 15 16 17 18 1 H -0.000025 0.000038 -0.000214 -0.000353 -0.000077 0.000319 2 C 0.000860 -0.001183 0.001666 -0.000457 -0.000214 -0.000378 3 H 0.000097 -0.000127 -0.000457 -0.002876 -0.000353 0.001738 4 H 0.000078 -0.000121 -0.000378 0.001738 0.000319 -0.002541 5 C 0.000351 0.000351 0.000641 -0.001420 -0.000267 -0.001755 6 C -0.001246 -0.001246 0.000440 0.002949 0.000982 -0.002408 7 H 0.004269 -0.006566 0.000101 -0.000190 0.000027 -0.000104 8 H -0.006566 0.004269 -0.000050 0.001053 0.000031 0.000175 9 C -0.012382 -0.012382 0.000463 -0.003167 -0.000404 0.001532 10 H 0.007565 -0.005025 0.004101 0.002324 0.000287 -0.000682 11 H -0.005025 0.007565 -0.003150 -0.001385 -0.000102 0.000389 12 C 0.009170 0.009170 -0.000964 -0.001449 -0.000170 0.000041 13 H 0.033223 -0.014769 -0.001183 -0.000127 0.000038 -0.000121 14 H -0.014769 0.033223 0.000860 0.000097 -0.000025 0.000078 15 C -0.001183 0.000860 -0.002164 -0.000589 -0.000545 0.001278 16 H -0.000127 0.000097 -0.000589 0.008751 0.001907 -0.006826 17 H 0.000038 -0.000025 -0.000545 0.001907 0.000977 -0.002392 18 H -0.000121 0.000078 0.001278 -0.006826 -0.002392 0.011530 19 O -0.000016 -0.000016 0.000121 -0.000069 -0.000045 0.000057 20 H 0.000005 0.000005 -0.000010 -0.000027 -0.000009 0.000025 21 O -0.012969 -0.012969 0.000166 0.000168 0.000058 -0.000020 22 O 0.008777 0.008777 -0.000139 -0.000049 -0.000019 -0.000003 19 20 21 22 1 H -0.000045 -0.000009 0.000058 -0.000019 2 C 0.000121 -0.000010 0.000166 -0.000139 3 H -0.000069 -0.000027 0.000168 -0.000049 4 H 0.000057 0.000025 -0.000020 -0.000003 5 C 0.001036 0.000064 -0.000662 0.000010 6 C -0.000724 -0.000002 -0.002361 0.001463 7 H 0.000079 -0.000002 0.000064 -0.000104 8 H 0.000079 -0.000002 0.000064 -0.000104 9 C 0.000043 -0.000072 0.027413 -0.012789 10 H -0.000001 0.000004 0.003435 0.000323 11 H -0.000001 0.000004 0.003435 0.000323 12 C -0.000239 0.000031 -0.017910 0.002677 13 H -0.000016 0.000005 -0.012969 0.008777 14 H -0.000016 0.000005 -0.012969 0.008777 15 C 0.000121 -0.000010 0.000166 -0.000139 16 H -0.000069 -0.000027 0.000168 -0.000049 17 H -0.000045 -0.000009 0.000058 -0.000019 18 H 0.000057 0.000025 -0.000020 -0.000003 19 O -0.000296 -0.000023 -0.000007 -0.000004 20 H -0.000023 -0.000044 0.000002 -0.000001 21 O -0.000007 0.000002 0.460608 -0.165999 22 O -0.000004 -0.000001 -0.165999 0.871401 Mulliken charges and spin densities: 1 2 1 H 0.240882 0.000003 2 C -1.411004 -0.000008 3 H 0.355542 0.000003 4 H 0.246419 -0.000066 5 C 1.908484 -0.000614 6 C -0.424105 0.000793 7 H 0.294133 0.000235 8 H 0.294133 0.000235 9 C -0.117785 0.003102 10 H 0.214265 0.000970 11 H 0.214264 0.000970 12 C -0.394412 -0.022755 13 H 0.223632 0.010005 14 H 0.223631 0.010005 15 C -1.411004 -0.000008 16 H 0.355542 0.000003 17 H 0.240882 0.000003 18 H 0.246419 -0.000066 19 O -0.880349 0.000036 20 H 0.132734 -0.000071 21 O -0.155703 0.282889 22 O -0.396598 0.714332 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.568162 -0.000067 5 C 1.908484 -0.000614 6 C 0.164160 0.001264 9 C 0.310744 0.005043 12 C 0.052851 -0.002744 15 C -0.568162 -0.000067 19 O -0.747615 -0.000035 21 O -0.155703 0.282889 22 O -0.396598 0.714332 APT charges: 1 1 H -0.005055 2 C -0.027093 3 H 0.000951 4 H -0.022326 5 C 0.532009 6 C 0.055803 7 H -0.022928 8 H -0.022928 9 C 0.034495 10 H -0.007776 11 H -0.007776 12 C 0.447318 13 H -0.024159 14 H -0.024159 15 C -0.027093 16 H 0.000951 17 H -0.005055 18 H -0.022326 19 O -0.645102 20 H 0.230780 21 O -0.328532 22 O -0.109998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.053524 5 C 0.532009 6 C 0.009947 9 C 0.018943 12 C 0.399000 15 C -0.053524 19 O -0.414322 21 O -0.328532 22 O -0.109998 Electronic spatial extent (au): = 1990.1119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4589 Y= -0.7862 Z= 0.0000 Tot= 3.5472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5429 YY= -58.9636 ZZ= -54.6940 XY= -5.9224 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1427 YY= 1.4365 ZZ= 5.7062 XY= -5.9224 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.5983 YYY= -1.7920 ZZZ= 0.0000 XYY= -11.9609 XXY= -1.5024 XXZ= 0.0000 XZZ= -9.4885 YZZ= 2.4563 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2122.9909 YYYY= -258.6208 ZZZZ= -245.4491 XXXY= -5.0055 XXXZ= 0.0003 YYYX= 4.1998 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -394.3657 XXZZ= -365.0037 YYZZ= -82.4301 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 4.2662 N-N= 4.755871889791D+02 E-N=-2.031078471147D+03 KE= 4.593141981392D+02 Exact polarizability: 111.509 -2.271 80.823 0.000 0.000 79.535 Approx polarizability: 102.345 -1.824 91.220 0.000 0.000 86.936 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00358 -0.00128 -0.00119 2 C(13) 0.00001 0.00664 0.00237 0.00221 3 H(1) 0.00000 -0.00131 -0.00047 -0.00044 4 H(1) 0.00000 -0.00763 -0.00272 -0.00254 5 C(13) -0.00023 -0.25704 -0.09172 -0.08574 6 C(13) -0.00075 -0.84803 -0.30260 -0.28287 7 H(1) 0.00009 0.42261 0.15080 0.14097 8 H(1) 0.00009 0.42261 0.15080 0.14097 9 C(13) -0.00102 -1.14473 -0.40847 -0.38184 10 H(1) -0.00008 -0.35465 -0.12655 -0.11830 11 H(1) -0.00008 -0.35465 -0.12655 -0.11830 12 C(13) -0.01081 -12.15501 -4.33721 -4.05447 13 H(1) 0.00502 22.41937 7.99979 7.47830 14 H(1) 0.00502 22.41938 7.99979 7.47830 15 C(13) 0.00001 0.00664 0.00237 0.00221 16 H(1) 0.00000 -0.00131 -0.00047 -0.00044 17 H(1) 0.00000 -0.00358 -0.00128 -0.00119 18 H(1) 0.00000 -0.00763 -0.00272 -0.00254 19 O(17) -0.00016 0.09544 0.03405 0.03183 20 H(1) -0.00001 -0.05169 -0.01844 -0.01724 21 O(17) 0.03917 -23.74543 -8.47296 -7.92062 22 O(17) 0.03936 -23.86095 -8.51418 -7.95916 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001054 -0.000643 -0.000412 2 Atom 0.001207 -0.000633 -0.000574 3 Atom 0.001371 -0.000667 -0.000703 4 Atom 0.000755 -0.000386 -0.000369 5 Atom 0.001414 -0.000760 -0.000654 6 Atom 0.002358 -0.001640 -0.000718 7 Atom 0.002394 -0.001017 -0.001376 8 Atom 0.002394 -0.001017 -0.001376 9 Atom 0.008434 -0.005275 -0.003160 10 Atom 0.007233 -0.003879 -0.003354 11 Atom 0.007233 -0.003879 -0.003354 12 Atom 0.014255 -0.000834 -0.013420 13 Atom 0.006190 0.000686 -0.006877 14 Atom 0.006190 0.000686 -0.006877 15 Atom 0.001207 -0.000633 -0.000574 16 Atom 0.001371 -0.000667 -0.000703 17 Atom 0.001054 -0.000643 -0.000412 18 Atom 0.000755 -0.000386 -0.000369 19 Atom 0.000807 -0.000391 -0.000415 20 Atom 0.000668 -0.000329 -0.000339 21 Atom -0.809113 -0.815795 1.624908 22 Atom -1.527392 -1.494754 3.022146 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000015 -0.000635 -0.000001 2 Atom -0.000204 -0.000397 0.000050 3 Atom -0.000644 -0.000547 0.000150 4 Atom -0.000169 -0.000213 0.000029 5 Atom 0.000315 0.000000 0.000000 6 Atom 0.000292 0.000000 0.000000 7 Atom 0.001348 -0.000731 -0.000270 8 Atom 0.001348 0.000731 0.000270 9 Atom 0.000961 0.000000 0.000000 10 Atom -0.002502 0.003230 -0.000649 11 Atom -0.002502 -0.003230 0.000649 12 Atom 0.011911 0.000000 0.000000 13 Atom 0.010960 0.007200 0.005642 14 Atom 0.010960 -0.007200 -0.005642 15 Atom -0.000204 0.000397 -0.000050 16 Atom -0.000644 0.000547 -0.000150 17 Atom -0.000015 0.000635 0.000001 18 Atom -0.000169 0.000213 -0.000029 19 Atom 0.000205 0.000000 0.000000 20 Atom 0.000135 0.000000 0.000000 21 Atom 0.041237 0.000001 0.000004 22 Atom 0.013862 0.000001 0.000007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.348 -0.124 -0.116 0.3017 0.5219 0.7979 1 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.1767 0.8530 -0.4911 Bcc 0.0013 0.689 0.246 0.230 0.9369 -0.0072 -0.3496 Baa -0.0007 -0.089 -0.032 -0.030 0.0907 -0.6439 0.7597 2 C(13) Bbb -0.0007 -0.087 -0.031 -0.029 0.2150 0.7576 0.6163 Bcc 0.0013 0.176 0.063 0.059 0.9724 -0.1074 -0.2072 Baa -0.0009 -0.457 -0.163 -0.153 0.3406 0.8640 0.3708 3 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 0.0989 -0.4251 0.8997 Bcc 0.0017 0.902 0.322 0.301 0.9350 -0.2698 -0.2303 Baa -0.0004 -0.220 -0.078 -0.073 0.2061 0.8769 0.4342 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.0949 -0.4596 0.8831 Bcc 0.0008 0.437 0.156 0.146 0.9739 -0.1408 -0.1779 Baa -0.0008 -0.108 -0.039 -0.036 -0.1406 0.9901 0.0000 5 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.0000 0.0000 1.0000 Bcc 0.0015 0.196 0.070 0.065 0.9901 0.1406 0.0000 Baa -0.0017 -0.223 -0.080 -0.074 -0.0724 0.9974 0.0000 6 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0000 0.0000 1.0000 Bcc 0.0024 0.319 0.114 0.106 0.9974 0.0724 0.0000 Baa -0.0015 -0.812 -0.290 -0.271 0.0258 0.4175 0.9083 7 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 -0.3672 0.8491 -0.3798 Bcc 0.0030 1.601 0.571 0.534 0.9298 0.3237 -0.1752 Baa -0.0015 -0.812 -0.290 -0.271 -0.0258 -0.4175 0.9083 8 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 -0.3672 0.8491 0.3798 Bcc 0.0030 1.601 0.571 0.534 0.9298 0.3237 0.1752 Baa -0.0053 -0.717 -0.256 -0.239 -0.0696 0.9976 0.0000 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 0.0000 0.0000 1.0000 Bcc 0.0085 1.141 0.407 0.381 0.9976 0.0696 0.0000 Baa -0.0044 -2.362 -0.843 -0.788 0.2649 0.9362 -0.2311 10 H(1) Bbb -0.0042 -2.266 -0.808 -0.756 -0.2007 0.2879 0.9364 Bcc 0.0087 4.628 1.651 1.544 0.9432 -0.2017 0.2642 Baa -0.0044 -2.362 -0.843 -0.788 0.2649 0.9362 0.2310 11 H(1) Bbb -0.0042 -2.266 -0.808 -0.756 0.2007 -0.2879 0.9364 Bcc 0.0087 4.628 1.651 1.544 0.9432 -0.2017 -0.2642 Baa -0.0134 -1.801 -0.643 -0.601 0.0000 0.0000 1.0000 12 C(13) Bbb -0.0074 -0.992 -0.354 -0.331 -0.4821 0.8761 0.0000 Bcc 0.0208 2.792 0.996 0.931 0.8761 0.4821 0.0000 Baa -0.0102 -5.457 -1.947 -1.820 -0.2662 -0.2181 0.9389 13 H(1) Bbb -0.0079 -4.194 -1.497 -1.399 -0.6174 0.7866 0.0077 Bcc 0.0181 9.652 3.444 3.219 0.7402 0.5777 0.3440 Baa -0.0102 -5.457 -1.947 -1.820 0.2662 0.2181 0.9389 14 H(1) Bbb -0.0079 -4.194 -1.497 -1.399 -0.6174 0.7866 -0.0077 Bcc 0.0181 9.652 3.444 3.219 0.7402 0.5777 -0.3440 Baa -0.0007 -0.089 -0.032 -0.030 -0.0907 0.6439 0.7597 15 C(13) Bbb -0.0007 -0.087 -0.031 -0.029 0.2150 0.7576 -0.6163 Bcc 0.0013 0.176 0.063 0.059 0.9724 -0.1074 0.2072 Baa -0.0009 -0.457 -0.163 -0.153 0.3406 0.8640 -0.3708 16 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 -0.0989 0.4251 0.8997 Bcc 0.0017 0.902 0.322 0.301 0.9350 -0.2698 0.2303 Baa -0.0007 -0.348 -0.124 -0.116 -0.3017 -0.5219 0.7979 17 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.1767 0.8530 0.4911 Bcc 0.0013 0.689 0.246 0.230 0.9369 -0.0072 0.3496 Baa -0.0004 -0.220 -0.078 -0.073 0.2061 0.8769 -0.4342 18 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 -0.0949 0.4596 0.8831 Bcc 0.0008 0.437 0.156 0.146 0.9739 -0.1408 0.1779 Baa -0.0004 0.031 0.011 0.010 -0.1645 0.9864 0.0000 19 O(17) Bbb -0.0004 0.030 0.011 0.010 0.0000 0.0000 1.0000 Bcc 0.0008 -0.061 -0.022 -0.020 0.9864 0.1645 0.0000 Baa -0.0003 -0.185 -0.066 -0.062 -0.1320 0.9912 0.0000 20 H(1) Bbb -0.0003 -0.181 -0.065 -0.060 0.0000 0.0000 1.0000 Bcc 0.0007 0.366 0.131 0.122 0.9912 0.1320 0.0000 Baa -0.8538 61.782 22.045 20.608 -0.6780 0.7351 0.0000 21 O(17) Bbb -0.7711 55.795 19.909 18.611 0.7351 0.6780 0.0000 Bcc 1.6249 -117.577 -41.954 -39.220 0.0000 0.0000 1.0000 Baa -1.5325 110.890 39.568 36.989 0.9387 -0.3449 0.0000 22 O(17) Bbb -1.4897 107.791 38.462 35.955 0.3449 0.9387 0.0000 Bcc 3.0221 -218.680 -78.031 -72.944 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 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 --- -14.3727 -0.0011 -0.0005 0.0001 3.9746 4.8233 Low frequencies --- 37.4719 52.7474 96.6252 Diagonal vibrational polarizability: 9.9523130 7.4992451 89.9444865 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 -- 36.8133 52.6609 96.6143 Red. masses -- 2.6423 3.7933 3.4726 Frc consts -- 0.0021 0.0062 0.0191 IR Inten -- 0.7491 3.6718 0.1954 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.13 0.03 -0.30 -0.07 0.00 -0.23 0.00 0.02 2 6 -0.01 -0.07 0.07 -0.14 -0.03 0.00 -0.10 0.01 0.00 3 1 0.02 -0.09 0.14 -0.10 -0.06 0.12 -0.06 -0.02 0.06 4 1 0.00 -0.03 0.06 -0.13 0.02 -0.14 -0.09 0.06 -0.12 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.14 7 1 0.06 0.09 0.06 -0.04 0.08 0.21 -0.05 0.00 0.14 8 1 -0.06 -0.09 0.06 0.04 -0.08 0.21 0.05 0.00 0.14 9 6 0.00 0.00 -0.18 0.00 0.00 0.10 0.00 0.00 0.20 10 1 0.05 -0.24 -0.36 0.04 -0.10 0.03 -0.11 0.19 0.34 11 1 -0.05 0.24 -0.36 -0.04 0.10 0.03 0.11 -0.19 0.34 12 6 0.00 0.00 0.10 0.00 0.00 0.22 0.00 0.00 -0.15 13 1 0.02 -0.29 0.31 -0.03 -0.18 0.35 -0.19 0.12 -0.27 14 1 -0.02 0.29 0.31 0.03 0.18 0.35 0.19 -0.12 -0.27 15 6 0.01 0.07 0.07 0.14 0.03 0.00 0.10 -0.01 0.00 16 1 -0.02 0.09 0.14 0.10 0.06 0.12 0.06 0.02 0.06 17 1 0.05 0.13 0.03 0.30 0.07 0.00 0.23 0.00 0.02 18 1 0.00 0.03 0.06 0.13 -0.02 -0.14 0.09 -0.06 -0.12 19 8 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.05 20 1 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 -0.12 21 8 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.26 22 8 0.00 0.00 0.15 0.00 0.00 -0.28 0.00 0.00 0.14 4 5 6 A A A Frequencies -- 107.5969 131.4225 245.5211 Red. masses -- 5.1289 2.1792 3.5743 Frc consts -- 0.0350 0.0222 0.1269 IR Inten -- 2.7859 0.4773 1.1394 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.01 0.00 0.29 0.04 -0.03 0.43 0.00 0.00 2 6 -0.15 -0.03 0.00 0.08 0.00 -0.02 0.20 -0.04 0.02 3 1 -0.26 0.05 0.01 -0.03 0.08 -0.14 0.10 0.03 -0.12 4 1 -0.20 -0.16 -0.01 0.04 -0.14 0.12 0.16 -0.16 0.21 5 6 -0.03 0.01 0.00 0.00 0.00 -0.04 0.08 -0.05 0.00 6 6 0.06 0.20 0.00 0.00 0.00 -0.12 0.03 -0.04 0.00 7 1 0.12 0.20 0.00 -0.06 -0.19 -0.26 0.09 -0.03 0.01 8 1 0.12 0.20 0.00 0.06 0.19 -0.26 0.09 -0.03 -0.01 9 6 0.02 0.26 0.00 0.00 0.00 0.17 -0.11 0.10 0.00 10 1 0.02 0.25 -0.01 0.09 0.14 0.26 -0.16 0.09 0.00 11 1 0.02 0.25 0.01 -0.09 -0.14 0.26 -0.16 0.09 0.00 12 6 -0.04 0.15 0.00 0.00 0.00 0.17 -0.13 0.13 0.00 13 1 -0.13 0.13 0.00 -0.10 -0.15 0.25 -0.16 0.12 0.00 14 1 -0.13 0.13 0.00 0.10 0.15 0.25 -0.16 0.12 0.00 15 6 -0.15 -0.03 0.00 -0.08 0.00 -0.02 0.20 -0.04 -0.02 16 1 -0.26 0.05 -0.01 0.03 -0.08 -0.14 0.10 0.03 0.12 17 1 -0.09 -0.01 0.00 -0.29 -0.04 -0.03 0.43 0.00 0.00 18 1 -0.20 -0.16 0.01 -0.04 0.14 0.12 0.16 -0.16 -0.21 19 8 0.16 -0.14 0.00 0.00 0.00 0.01 0.02 0.01 0.00 20 1 0.10 -0.29 0.00 0.00 0.00 -0.05 0.04 0.06 0.00 21 8 0.12 -0.04 0.00 0.00 0.00 -0.12 -0.10 0.05 0.00 22 8 0.01 -0.28 0.00 0.00 0.00 0.00 -0.18 -0.11 0.00 7 8 9 A A A Frequencies -- 257.1282 276.5735 279.5528 Red. masses -- 1.0991 1.3214 1.0579 Frc consts -- 0.0428 0.0596 0.0487 IR Inten -- 4.7483 0.7831 98.2311 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.12 -0.03 0.34 0.20 0.02 -0.06 -0.02 0.01 2 6 0.04 0.00 -0.01 -0.02 0.05 -0.02 0.02 0.01 0.01 3 1 0.31 -0.20 0.16 -0.29 0.26 -0.24 0.10 -0.04 0.05 4 1 0.15 0.34 -0.18 -0.13 -0.28 0.14 0.05 0.08 -0.02 5 6 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 6 6 0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.01 7 1 -0.01 -0.06 -0.10 -0.03 0.01 0.00 0.01 -0.01 -0.02 8 1 0.01 0.06 -0.10 -0.03 0.01 0.00 -0.01 0.01 -0.02 9 6 0.00 0.00 0.03 0.02 -0.04 0.00 0.00 0.00 -0.01 10 1 0.02 0.05 0.06 0.04 -0.04 0.00 0.00 -0.01 -0.01 11 1 -0.02 -0.05 0.06 0.04 -0.04 0.00 0.00 0.01 -0.01 12 6 0.00 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 0.04 0.00 -0.07 0.00 0.01 -0.01 0.01 14 1 0.01 0.02 0.04 0.00 -0.07 0.00 -0.01 0.01 0.01 15 6 -0.04 0.00 -0.01 -0.02 0.05 0.02 -0.02 -0.01 0.01 16 1 -0.31 0.20 0.16 -0.29 0.26 0.24 -0.10 0.04 0.05 17 1 0.31 0.12 -0.03 0.34 0.20 -0.02 0.06 0.02 0.01 18 1 -0.15 -0.34 -0.18 -0.13 -0.28 -0.14 -0.05 -0.08 -0.02 19 8 0.00 0.00 0.03 0.07 -0.02 0.00 0.00 0.00 0.04 20 1 0.00 0.00 0.26 0.05 -0.09 0.00 0.00 0.00 -0.97 21 8 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 301.0459 349.9782 372.3026 Red. masses -- 3.1457 2.4003 2.4705 Frc consts -- 0.1680 0.1732 0.2018 IR Inten -- 1.2849 2.1448 0.7392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.02 -0.01 0.24 -0.01 -0.03 0.11 -0.33 -0.03 2 6 0.01 0.05 -0.02 0.17 0.00 -0.01 0.00 -0.11 0.14 3 1 0.22 -0.11 0.14 0.28 -0.08 -0.11 -0.06 -0.07 0.32 4 1 0.10 0.32 -0.23 0.22 0.13 0.14 -0.03 -0.22 0.31 5 6 0.07 0.04 0.00 0.00 0.00 -0.04 0.00 0.09 0.00 6 6 0.04 0.07 0.00 0.00 0.00 0.18 0.01 0.13 0.00 7 1 0.02 0.07 0.00 -0.09 0.24 0.36 0.01 0.12 0.00 8 1 0.02 0.07 0.00 0.09 -0.24 0.36 0.01 0.12 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.04 0.05 0.06 0.00 10 1 0.09 0.00 0.00 -0.07 -0.06 0.00 0.13 0.06 0.00 11 1 0.09 0.00 0.00 0.07 0.06 0.00 0.13 0.06 0.00 12 6 -0.08 -0.12 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 13 1 -0.10 -0.11 0.00 -0.02 0.02 -0.02 -0.06 -0.09 0.00 14 1 -0.10 -0.11 0.00 0.02 -0.02 -0.02 -0.06 -0.09 0.00 15 6 0.01 0.05 0.02 -0.17 0.00 -0.01 0.00 -0.11 -0.14 16 1 0.22 -0.11 -0.14 -0.28 0.08 -0.11 -0.06 -0.07 -0.32 17 1 -0.32 -0.02 0.01 -0.24 0.01 -0.03 0.11 -0.33 0.03 18 1 0.10 0.32 0.23 -0.22 -0.13 0.14 -0.03 -0.22 -0.31 19 8 0.23 -0.08 0.00 0.00 0.00 -0.16 0.00 0.09 0.00 20 1 0.17 -0.24 0.00 0.00 0.00 -0.02 0.00 0.11 0.00 21 8 -0.17 -0.07 0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 22 8 -0.12 0.06 0.00 0.00 0.00 0.00 0.01 0.07 0.00 13 14 15 A A A Frequencies -- 469.6116 475.6451 507.0323 Red. masses -- 3.5500 2.8685 2.7662 Frc consts -- 0.4613 0.3824 0.4190 IR Inten -- 0.0546 8.4631 17.6261 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.12 0.00 -0.04 0.36 0.26 -0.15 0.06 -0.01 2 6 -0.08 -0.01 0.06 -0.01 0.16 0.11 -0.04 -0.05 -0.10 3 1 -0.23 0.10 0.31 0.04 0.13 -0.09 -0.18 0.05 -0.07 4 1 -0.15 -0.20 -0.07 0.02 0.25 0.02 -0.10 -0.20 -0.34 5 6 0.12 0.11 0.00 0.00 0.00 0.16 0.14 -0.09 0.00 6 6 0.02 -0.13 0.00 0.00 0.00 -0.06 0.19 -0.01 0.00 7 1 -0.10 -0.14 0.00 0.13 -0.24 -0.25 0.29 0.00 0.00 8 1 -0.10 -0.14 0.00 -0.13 0.24 -0.25 0.29 0.00 0.00 9 6 0.00 -0.18 0.00 0.00 0.00 -0.03 0.10 0.09 0.00 10 1 -0.10 -0.17 0.01 0.01 0.02 -0.02 0.13 0.08 -0.01 11 1 -0.10 -0.17 -0.01 -0.01 -0.02 -0.02 0.13 0.08 0.01 12 6 0.09 0.06 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 13 1 0.21 0.08 0.01 0.02 -0.03 0.02 -0.05 -0.04 0.00 14 1 0.21 0.08 -0.01 -0.02 0.03 0.02 -0.05 -0.04 0.00 15 6 -0.08 -0.01 -0.06 0.01 -0.16 0.11 -0.04 -0.05 0.10 16 1 -0.23 0.10 -0.31 -0.04 -0.13 -0.09 -0.18 0.05 0.07 17 1 -0.16 -0.12 0.00 0.04 -0.36 0.26 -0.15 0.06 0.01 18 1 -0.15 -0.20 0.07 -0.02 -0.25 0.02 -0.10 -0.20 0.34 19 8 0.14 0.14 0.00 0.00 0.00 -0.22 -0.11 0.11 0.00 20 1 0.14 0.12 0.00 0.00 0.00 0.02 0.00 0.40 0.00 21 8 -0.01 0.14 0.00 0.00 0.00 0.00 -0.08 -0.04 0.00 22 8 -0.13 -0.11 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 16 17 18 A A A Frequencies -- 567.3080 761.9336 773.0170 Red. masses -- 3.7595 1.0993 3.6826 Frc consts -- 0.7129 0.3760 1.2965 IR Inten -- 16.6247 1.6967 1.3657 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.03 0.00 -0.02 0.02 0.03 -0.08 0.20 0.28 2 6 0.01 0.01 0.01 0.00 0.01 0.02 -0.04 0.14 0.22 3 1 0.12 -0.07 -0.14 -0.02 0.02 0.02 -0.06 0.16 0.24 4 1 0.05 0.12 0.19 -0.01 0.00 0.00 -0.04 0.14 0.17 5 6 -0.12 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 6 6 0.02 0.14 0.00 0.00 0.00 -0.05 0.19 -0.17 0.00 7 1 0.03 0.12 -0.01 0.08 0.30 0.17 0.30 -0.15 0.01 8 1 0.03 0.12 0.01 -0.08 -0.30 0.17 0.30 -0.15 -0.01 9 6 0.22 -0.05 0.00 0.00 0.00 -0.07 0.04 0.05 0.00 10 1 0.38 -0.03 0.01 0.01 0.45 0.27 -0.04 0.03 -0.01 11 1 0.38 -0.03 -0.01 -0.01 -0.45 0.27 -0.04 0.03 0.01 12 6 0.19 -0.05 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 13 1 0.33 -0.01 0.00 0.17 -0.22 0.15 -0.08 0.01 0.00 14 1 0.33 -0.01 0.00 -0.17 0.22 0.15 -0.08 0.01 0.00 15 6 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.04 0.14 -0.22 16 1 0.12 -0.07 0.14 0.02 -0.02 0.02 -0.06 0.16 -0.24 17 1 0.13 0.03 0.00 0.02 -0.02 0.03 -0.08 0.20 -0.28 18 1 0.05 0.12 -0.19 0.01 0.00 0.00 -0.04 0.14 -0.17 19 8 -0.11 -0.09 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 20 1 -0.11 -0.11 0.00 0.00 0.00 -0.01 -0.08 -0.07 0.00 21 8 -0.06 0.14 0.00 0.00 0.00 0.01 -0.03 -0.05 0.00 22 8 -0.20 -0.09 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 859.4982 933.1283 943.4176 Red. masses -- 1.3012 1.4829 2.5695 Frc consts -- 0.5663 0.7608 1.3474 IR Inten -- 0.2189 0.0354 18.8351 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 -0.04 0.05 -0.28 -0.26 -0.16 0.00 0.05 2 6 -0.01 -0.04 -0.04 -0.01 0.12 0.02 0.09 0.03 0.02 3 1 0.05 -0.08 -0.12 -0.03 0.12 0.44 -0.19 0.23 0.31 4 1 0.01 0.02 0.02 -0.06 -0.03 0.29 -0.02 -0.27 -0.34 5 6 0.00 0.00 0.03 0.00 0.00 -0.10 0.17 0.04 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.01 -0.09 0.12 0.00 7 1 0.02 -0.37 -0.17 -0.10 -0.07 -0.04 -0.13 0.12 0.00 8 1 -0.02 0.37 -0.17 0.10 0.07 -0.04 -0.13 0.12 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.03 0.00 10 1 -0.32 0.05 0.04 -0.09 -0.03 -0.01 0.04 -0.02 0.00 11 1 0.32 -0.05 0.04 0.09 0.03 -0.01 0.04 -0.02 0.00 12 6 0.00 0.00 -0.08 0.00 0.00 -0.03 -0.05 -0.08 0.00 13 1 0.22 -0.33 0.18 0.05 -0.09 0.04 0.03 -0.05 -0.01 14 1 -0.22 0.33 0.18 -0.05 0.09 0.04 0.03 -0.05 0.01 15 6 0.01 0.04 -0.04 0.01 -0.12 0.02 0.09 0.03 -0.02 16 1 -0.05 0.08 -0.12 0.03 -0.12 0.44 -0.19 0.23 -0.31 17 1 -0.05 0.01 -0.04 -0.05 0.28 -0.26 -0.16 0.00 -0.05 18 1 -0.01 -0.02 0.02 0.06 0.03 0.29 -0.02 -0.27 0.34 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.11 -0.15 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.06 0.00 21 8 0.00 0.00 0.02 0.00 0.00 0.01 0.04 0.07 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 984.1231 1007.4329 1010.2672 Red. masses -- 3.1949 1.2512 2.5773 Frc consts -- 1.8231 0.7482 1.5498 IR Inten -- 18.0111 0.1541 7.4094 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.31 -0.33 0.20 -0.10 -0.15 -0.12 0.31 0.36 2 6 0.03 0.04 -0.09 -0.09 0.00 -0.03 0.02 -0.05 0.09 3 1 -0.04 0.07 0.26 0.18 -0.19 -0.16 -0.05 0.02 -0.15 4 1 -0.03 -0.15 0.02 0.01 0.23 0.39 0.03 0.01 -0.23 5 6 0.01 0.15 0.00 0.00 0.00 0.03 0.03 -0.12 0.00 6 6 -0.01 -0.08 0.00 0.00 0.00 0.02 -0.14 0.06 0.00 7 1 -0.14 -0.08 0.01 0.24 -0.03 -0.02 -0.17 0.05 0.00 8 1 -0.14 -0.08 -0.01 -0.24 0.03 -0.02 -0.17 0.05 0.00 9 6 0.04 0.05 0.00 0.00 0.00 -0.04 -0.05 0.06 0.00 10 1 -0.13 0.05 0.01 0.14 0.12 0.04 -0.09 0.08 0.02 11 1 -0.13 0.05 -0.01 -0.14 -0.12 0.04 -0.09 0.08 -0.02 12 6 0.19 0.18 0.00 0.00 0.00 0.05 0.20 0.08 0.00 13 1 0.05 0.11 0.02 -0.06 0.14 -0.06 0.20 0.04 0.02 14 1 0.05 0.11 -0.02 0.06 -0.14 -0.06 0.20 0.04 -0.02 15 6 0.03 0.04 0.09 0.09 0.00 -0.03 0.02 -0.05 -0.09 16 1 -0.04 0.07 -0.26 -0.18 0.19 -0.16 -0.05 0.02 0.15 17 1 0.03 -0.31 0.33 -0.20 0.10 -0.15 -0.12 0.31 -0.36 18 1 -0.03 -0.15 -0.02 -0.01 -0.23 0.39 0.03 0.01 0.23 19 8 -0.06 -0.08 0.00 0.00 0.00 0.01 0.04 0.04 0.00 20 1 -0.13 -0.27 0.00 0.00 0.00 0.00 0.11 0.21 0.00 21 8 -0.10 -0.18 0.00 0.00 0.00 -0.01 -0.07 -0.11 0.00 22 8 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1071.1783 1083.3151 1103.1707 Red. masses -- 2.5506 1.5284 2.8089 Frc consts -- 1.7243 1.0568 2.0141 IR Inten -- 17.8204 3.1030 22.9304 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.04 -0.06 -0.07 -0.15 -0.13 0.04 0.12 0.11 2 6 -0.03 0.01 -0.01 0.07 0.01 -0.05 -0.03 -0.04 0.02 3 1 0.06 -0.05 -0.03 -0.09 0.12 0.21 0.04 -0.07 -0.17 4 1 0.01 0.10 0.14 -0.02 -0.23 -0.19 0.02 0.09 0.00 5 6 0.03 0.01 0.00 0.00 0.00 0.10 0.08 0.04 0.00 6 6 0.17 0.19 0.00 0.00 0.00 0.10 0.02 0.09 0.00 7 1 0.29 0.20 0.00 0.38 -0.18 -0.06 -0.26 0.04 -0.01 8 1 0.29 0.20 0.00 -0.38 0.18 -0.06 -0.26 0.04 0.01 9 6 -0.21 -0.14 0.00 0.00 0.00 -0.08 0.16 -0.20 0.00 10 1 -0.42 -0.15 0.00 0.13 0.19 0.07 0.12 -0.20 0.01 11 1 -0.42 -0.15 0.00 -0.13 -0.19 0.07 0.12 -0.20 -0.01 12 6 0.08 0.01 0.00 0.00 0.00 0.06 -0.12 0.22 0.00 13 1 0.18 -0.01 0.02 -0.02 0.18 -0.07 -0.36 0.18 0.00 14 1 0.18 -0.01 -0.02 0.02 -0.18 -0.07 -0.36 0.18 0.00 15 6 -0.03 0.01 0.01 -0.07 -0.01 -0.05 -0.03 -0.04 -0.02 16 1 0.06 -0.05 0.03 0.09 -0.12 0.21 0.04 -0.07 0.17 17 1 0.07 -0.04 0.06 0.07 0.15 -0.13 0.04 0.12 -0.11 18 1 0.01 0.10 -0.14 0.02 0.23 -0.19 0.02 0.09 0.00 19 8 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 20 1 0.06 0.22 0.00 0.00 0.00 0.01 0.10 0.32 0.00 21 8 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.06 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 28 29 30 A A A Frequencies -- 1160.3225 1186.5108 1216.1562 Red. masses -- 1.5649 1.3876 2.3755 Frc consts -- 1.2413 1.1509 2.0701 IR Inten -- 73.7589 0.0002 9.1816 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.06 0.11 -0.01 0.08 0.09 0.07 0.19 0.19 2 6 0.06 -0.02 0.02 -0.01 0.00 0.03 -0.02 -0.10 0.03 3 1 -0.10 0.10 0.01 -0.01 0.01 -0.03 0.02 -0.11 -0.35 4 1 0.01 -0.16 -0.27 0.01 0.04 0.00 0.06 0.15 -0.16 5 6 -0.13 0.01 0.00 0.00 0.00 -0.09 0.09 0.26 0.00 6 6 0.05 0.04 0.00 0.00 0.00 0.04 0.08 -0.05 0.00 7 1 0.21 0.05 0.00 -0.26 -0.12 -0.04 -0.20 -0.03 0.02 8 1 0.21 0.05 0.00 0.26 0.12 -0.04 -0.20 -0.03 -0.02 9 6 0.00 -0.08 0.00 0.00 0.00 -0.08 -0.01 0.07 0.00 10 1 0.01 -0.08 0.00 -0.21 0.16 0.05 -0.24 0.04 -0.02 11 1 0.01 -0.08 0.00 0.21 -0.16 0.05 -0.24 0.04 0.02 12 6 -0.02 0.05 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 13 1 -0.05 0.04 0.00 0.39 0.38 -0.10 0.01 -0.07 0.00 14 1 -0.05 0.04 0.00 -0.39 -0.38 -0.10 0.01 -0.07 0.00 15 6 0.06 -0.02 -0.02 0.01 0.00 0.03 -0.02 -0.10 -0.03 16 1 -0.10 0.10 -0.01 0.01 -0.01 -0.03 0.02 -0.11 0.35 17 1 -0.14 0.06 -0.11 0.01 -0.08 0.09 0.07 0.19 -0.19 18 1 0.01 -0.16 0.27 -0.01 -0.04 0.00 0.06 0.15 0.16 19 8 0.00 0.07 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 20 1 -0.26 -0.68 0.00 0.00 0.00 0.00 -0.16 -0.34 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.02 0.02 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 31 32 33 A A A Frequencies -- 1262.3819 1274.9050 1302.5351 Red. masses -- 1.6846 11.3559 1.4369 Frc consts -- 1.5818 10.8750 1.4363 IR Inten -- 7.6755 24.8670 13.0751 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.15 -0.16 -0.05 -0.02 -0.01 0.06 0.01 0.00 2 6 0.00 0.01 -0.05 0.02 0.02 -0.01 -0.02 -0.01 0.01 3 1 0.07 -0.05 0.00 -0.04 0.05 0.09 0.04 -0.06 -0.10 4 1 -0.03 -0.09 0.00 0.00 -0.04 0.02 0.00 0.03 -0.04 5 6 0.00 0.00 0.18 -0.05 -0.07 0.00 0.05 0.08 0.00 6 6 0.00 0.00 -0.12 0.02 0.05 0.00 -0.06 -0.04 0.00 7 1 0.05 0.24 0.07 -0.11 0.02 -0.01 0.33 0.02 0.02 8 1 -0.05 -0.24 0.07 -0.11 0.02 0.01 0.33 0.02 -0.02 9 6 0.00 0.00 0.10 0.07 -0.04 0.00 -0.11 -0.03 0.00 10 1 -0.26 -0.21 -0.05 -0.33 -0.09 -0.02 0.51 0.04 0.02 11 1 0.26 0.21 -0.05 -0.33 -0.09 0.02 0.51 0.04 -0.02 12 6 0.00 0.00 0.01 -0.07 0.00 0.00 -0.05 0.05 0.00 13 1 0.46 0.13 -0.01 0.01 0.03 0.00 0.29 0.09 0.02 14 1 -0.46 -0.13 -0.01 0.01 0.03 0.00 0.29 0.09 -0.02 15 6 0.00 -0.01 -0.05 0.02 0.02 0.01 -0.02 -0.01 -0.01 16 1 -0.07 0.05 0.00 -0.04 0.05 -0.09 0.04 -0.06 0.10 17 1 -0.04 0.15 -0.16 -0.05 -0.02 0.01 0.06 0.01 0.00 18 1 0.03 0.09 0.00 0.00 -0.04 -0.02 0.00 0.03 0.04 19 8 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 20 1 0.00 0.00 0.00 0.03 0.07 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.03 0.54 -0.25 0.00 0.02 -0.05 0.00 22 8 0.00 0.00 0.00 -0.50 0.25 0.00 -0.02 0.02 0.00 34 35 36 A A A Frequencies -- 1319.3220 1348.8663 1373.6583 Red. masses -- 1.1996 1.2003 1.5935 Frc consts -- 1.2302 1.2867 1.7716 IR Inten -- 1.3458 2.7656 32.2524 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 0.07 -0.02 0.09 0.09 0.13 0.09 0.01 2 6 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.05 0.02 -0.02 3 1 -0.07 0.05 0.02 -0.06 0.05 0.03 0.12 -0.10 0.15 4 1 0.04 0.08 0.02 0.02 0.06 0.01 -0.03 0.02 0.16 5 6 0.00 0.00 -0.08 0.00 0.00 -0.12 0.14 -0.12 0.00 6 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.04 0.04 0.00 7 1 0.22 -0.05 -0.01 0.53 0.08 0.00 -0.33 0.01 0.00 8 1 -0.22 0.05 -0.01 -0.53 -0.08 0.00 -0.33 0.01 0.00 9 6 0.00 0.00 0.07 0.00 0.00 0.04 -0.03 0.00 0.00 10 1 0.44 -0.12 -0.03 -0.41 -0.09 -0.01 0.11 0.01 0.00 11 1 -0.44 0.12 -0.03 0.41 0.09 -0.01 0.11 0.01 0.00 12 6 0.00 0.00 -0.06 0.00 0.00 0.03 -0.03 0.01 0.00 13 1 0.45 -0.02 0.02 -0.07 0.04 0.00 0.17 0.04 0.01 14 1 -0.45 0.02 0.02 0.07 -0.04 0.00 0.17 0.04 -0.01 15 6 -0.01 0.01 0.01 0.00 0.01 0.02 -0.05 0.02 0.02 16 1 0.07 -0.05 0.02 0.06 -0.05 0.03 0.12 -0.10 -0.15 17 1 0.02 -0.07 0.07 0.02 -0.09 0.09 0.13 0.09 -0.01 18 1 -0.04 -0.08 0.02 -0.02 -0.06 0.01 -0.03 0.02 -0.16 19 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.06 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.62 0.00 21 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1393.7064 1411.4985 1427.7403 Red. masses -- 1.5226 1.3139 1.4572 Frc consts -- 1.7425 1.5423 1.7501 IR Inten -- 28.3790 22.2883 11.4263 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.02 0.05 0.08 -0.35 -0.20 0.11 -0.24 -0.16 2 6 0.04 -0.02 -0.01 -0.01 0.05 0.10 -0.02 0.04 0.06 3 1 -0.12 0.10 0.03 0.11 -0.04 -0.40 0.14 -0.07 -0.24 4 1 0.03 0.00 0.04 -0.07 -0.10 -0.35 -0.06 -0.09 -0.23 5 6 -0.11 0.02 0.00 0.00 0.00 -0.05 0.04 -0.03 0.00 6 6 0.12 -0.01 0.00 0.00 0.00 0.01 -0.07 0.02 0.00 7 1 -0.34 -0.04 0.01 0.08 -0.01 -0.01 0.13 -0.03 -0.05 8 1 -0.34 -0.04 -0.01 -0.08 0.01 -0.01 0.13 -0.03 0.05 9 6 -0.01 0.03 0.00 0.00 0.00 0.01 0.11 0.02 0.00 10 1 0.04 -0.03 -0.04 0.03 -0.01 0.00 -0.31 -0.08 -0.05 11 1 0.04 -0.03 0.04 -0.03 0.01 0.00 -0.31 -0.08 0.05 12 6 -0.11 0.01 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 13 1 0.51 0.10 0.02 0.02 0.00 0.00 0.33 0.08 0.01 14 1 0.51 0.10 -0.02 -0.02 0.00 0.00 0.33 0.08 -0.01 15 6 0.04 -0.02 0.01 0.01 -0.05 0.10 -0.02 0.04 -0.06 16 1 -0.12 0.10 -0.03 -0.11 0.04 -0.40 0.14 -0.07 0.24 17 1 -0.15 0.02 -0.05 -0.08 0.35 -0.20 0.11 -0.24 0.16 18 1 0.03 0.00 -0.04 0.07 0.10 -0.35 -0.06 -0.09 0.23 19 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.10 0.25 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 21 8 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 22 8 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 40 41 42 A A A Frequencies -- 1430.4528 1484.1331 1491.6837 Red. masses -- 1.4270 1.0451 1.0714 Frc consts -- 1.7203 1.3563 1.4047 IR Inten -- 10.5693 0.4327 1.5668 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.27 -0.16 -0.50 -0.12 0.01 -0.22 0.01 0.04 2 6 0.00 0.05 0.06 0.04 0.01 0.00 0.01 0.02 0.00 3 1 0.13 -0.05 -0.29 -0.06 0.08 -0.31 0.12 -0.07 -0.12 4 1 -0.08 -0.18 -0.23 -0.01 -0.11 0.35 -0.06 -0.20 0.16 5 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 0.10 0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.29 -0.07 -0.03 0.00 0.00 0.00 -0.01 0.41 0.33 8 1 -0.29 -0.07 0.03 0.00 0.00 0.00 -0.01 0.41 -0.33 9 6 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 10 1 0.24 0.04 0.02 -0.01 0.00 0.00 0.00 -0.19 -0.15 11 1 0.24 0.04 -0.02 0.01 0.00 0.00 0.00 -0.19 0.15 12 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.18 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.03 14 1 -0.18 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.03 15 6 0.00 0.05 -0.06 -0.04 -0.01 0.00 0.01 0.02 0.00 16 1 0.13 -0.05 0.29 0.06 -0.08 -0.31 0.12 -0.07 0.12 17 1 -0.01 -0.27 0.16 0.50 0.12 0.01 -0.22 0.01 -0.04 18 1 -0.08 -0.18 0.23 0.01 0.11 0.35 -0.06 -0.20 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.06 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1499.1114 1502.4989 1514.8413 Red. masses -- 1.0590 1.0902 1.0735 Frc consts -- 1.4022 1.4501 1.4514 IR Inten -- 0.2730 1.9139 0.0954 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.20 -0.12 -0.03 0.00 0.01 -0.15 0.13 0.10 2 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 3 1 -0.38 0.27 -0.07 -0.01 0.01 -0.01 0.23 -0.16 -0.01 4 1 0.16 0.43 -0.04 0.00 0.00 0.03 -0.10 -0.30 0.12 5 6 0.00 0.00 0.04 0.01 0.00 0.00 -0.01 0.03 0.00 6 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.01 0.00 0.02 -0.07 -0.05 0.03 -0.06 -0.04 8 1 0.05 -0.01 0.00 0.02 -0.07 0.05 0.03 -0.06 0.04 9 6 0.00 0.00 -0.01 -0.02 0.03 0.00 0.02 -0.05 0.00 10 1 -0.04 0.01 0.00 0.03 -0.20 -0.16 -0.09 0.35 0.29 11 1 0.04 -0.01 0.00 0.03 -0.20 0.16 -0.09 0.35 -0.29 12 6 0.00 0.00 0.00 0.03 -0.07 0.00 -0.01 -0.03 0.00 13 1 -0.02 0.00 0.00 -0.08 0.51 -0.39 0.03 0.14 -0.10 14 1 0.02 0.00 0.00 -0.08 0.51 0.39 0.03 0.14 0.10 15 6 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.02 0.02 16 1 0.38 -0.27 -0.07 -0.01 0.01 0.01 0.23 -0.16 0.01 17 1 -0.05 0.20 -0.12 -0.03 0.00 -0.01 -0.15 0.13 -0.10 18 1 -0.16 -0.43 -0.04 0.00 0.00 -0.03 -0.10 -0.30 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.02 0.00 -0.01 0.00 0.02 0.04 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1518.1534 1519.1947 3042.2688 Red. masses -- 1.0954 1.0849 1.0365 Frc consts -- 1.4874 1.4752 5.6523 IR Inten -- 9.2811 14.1538 16.1322 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.20 0.06 0.16 -0.10 -0.09 -0.06 0.21 -0.30 2 6 -0.02 0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.02 0.03 3 1 0.21 -0.18 0.31 -0.14 0.10 0.02 -0.22 -0.28 0.00 4 1 -0.07 -0.13 -0.29 0.06 0.20 -0.14 0.46 -0.15 0.00 5 6 -0.07 0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 6 6 0.02 -0.02 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 7 1 -0.03 0.08 0.07 -0.06 0.33 0.27 0.00 0.01 -0.01 8 1 -0.03 0.08 -0.07 -0.06 0.33 -0.27 0.00 -0.01 -0.01 9 6 0.00 0.02 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 0.01 -0.11 -0.09 -0.03 0.27 0.23 0.00 -0.01 0.02 11 1 0.01 -0.11 0.09 -0.03 0.27 -0.23 0.00 0.01 0.02 12 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.18 -0.13 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.18 0.13 0.00 0.00 0.00 15 6 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.02 0.03 16 1 0.21 -0.18 -0.31 -0.14 0.10 -0.02 0.22 0.28 0.00 17 1 0.36 0.20 -0.06 0.16 -0.10 0.09 0.06 -0.21 -0.30 18 1 -0.07 -0.13 0.29 0.06 0.20 0.14 -0.46 0.15 0.00 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3044.2089 3048.9280 3062.3062 Red. masses -- 1.0493 1.0472 1.0586 Frc consts -- 5.7295 5.7354 5.8491 IR Inten -- 25.7816 2.7485 7.6534 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.14 -0.20 0.05 -0.16 0.22 -0.01 0.02 -0.03 2 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.14 -0.18 0.00 0.16 0.21 0.00 0.00 0.00 0.00 4 1 0.31 -0.10 0.00 -0.35 0.12 0.00 0.05 -0.02 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 0.05 0.00 0.00 0.04 0.00 0.00 0.01 0.00 7 1 0.02 -0.29 0.42 0.02 -0.27 0.38 0.01 -0.07 0.09 8 1 0.02 -0.29 -0.42 0.02 -0.27 -0.38 0.01 -0.07 -0.09 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 10 1 -0.01 0.08 -0.12 0.00 0.03 -0.04 0.02 -0.36 0.51 11 1 -0.01 0.08 0.12 0.00 0.03 0.04 0.02 -0.36 -0.51 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 13 1 0.00 0.01 0.02 0.00 0.01 0.02 -0.03 0.16 0.24 14 1 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.03 0.16 -0.24 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 16 1 -0.14 -0.18 0.00 0.16 0.21 0.00 0.00 0.00 0.00 17 1 -0.04 0.14 0.20 0.05 -0.16 -0.22 -0.01 0.02 0.03 18 1 0.31 -0.10 0.00 -0.35 0.12 0.00 0.05 -0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3070.9555 3085.1585 3106.4311 Red. masses -- 1.0564 1.1030 1.1048 Frc consts -- 5.8698 6.1856 6.2817 IR Inten -- 27.6065 5.8183 5.4700 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 -0.01 0.03 -0.03 -0.01 0.06 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 3 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.12 -0.16 0.00 4 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.22 0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 0.00 -0.04 7 1 0.00 0.05 -0.07 0.03 -0.38 0.50 0.01 -0.17 0.22 8 1 0.00 0.05 0.07 -0.03 0.38 0.50 -0.01 0.17 0.22 9 6 0.00 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.06 10 1 -0.01 0.16 -0.23 -0.01 0.19 -0.25 0.01 -0.29 0.39 11 1 -0.01 0.16 0.23 0.01 -0.19 -0.25 -0.01 0.29 0.39 12 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 13 1 -0.07 0.35 0.53 -0.01 0.04 0.05 0.03 -0.16 -0.23 14 1 -0.07 0.35 -0.53 0.01 -0.04 0.05 -0.03 0.16 -0.23 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 16 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.12 0.16 0.00 17 1 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.06 -0.08 18 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.22 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3113.6291 3118.0871 3132.0232 Red. masses -- 1.1012 1.0997 1.1068 Frc consts -- 6.2903 6.2997 6.3967 IR Inten -- 8.7470 54.6908 43.7003 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.16 0.23 0.05 -0.20 0.29 0.06 -0.21 0.31 2 6 -0.05 0.00 -0.02 -0.06 0.01 -0.02 0.00 0.04 -0.02 3 1 0.20 0.28 0.00 0.20 0.28 0.00 -0.18 -0.23 -0.01 4 1 0.42 -0.15 -0.01 0.48 -0.17 -0.01 0.07 -0.01 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.01 -0.08 0.10 0.00 0.00 -0.01 0.00 -0.06 0.07 8 1 -0.01 0.08 0.10 0.00 0.00 0.01 0.00 0.06 0.07 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 10 1 0.01 -0.13 0.17 0.00 0.01 -0.02 0.01 -0.12 0.17 11 1 -0.01 0.13 0.17 0.00 0.01 0.02 -0.01 0.12 0.17 12 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.06 13 1 0.02 -0.12 -0.17 0.00 0.00 0.00 -0.06 0.26 0.37 14 1 -0.02 0.12 -0.17 0.00 0.00 0.00 0.06 -0.26 0.37 15 6 0.05 0.00 -0.02 -0.06 0.01 0.02 0.00 -0.04 -0.02 16 1 -0.20 -0.28 0.00 0.20 0.28 0.00 0.18 0.23 -0.01 17 1 -0.03 0.16 0.23 0.05 -0.20 -0.29 -0.06 0.21 0.31 18 1 -0.42 0.15 -0.01 0.48 -0.17 0.01 -0.07 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.1886 3136.5896 3885.6779 Red. masses -- 1.1060 1.1024 1.0662 Frc consts -- 6.4008 6.3901 9.4846 IR Inten -- 2.4971 30.5026 19.4463 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.19 -0.29 0.08 -0.27 0.40 0.00 0.00 0.00 2 6 -0.01 -0.04 0.02 0.02 0.05 -0.03 0.00 0.00 0.00 3 1 0.22 0.29 0.01 -0.31 -0.40 -0.02 0.00 0.00 0.00 4 1 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.16 0.22 0.00 -0.02 0.03 0.00 0.00 0.00 11 1 -0.01 0.16 0.22 0.00 -0.02 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.04 0.02 0.02 0.05 0.03 0.00 0.00 0.00 16 1 -0.22 -0.29 0.01 -0.31 -0.40 0.02 0.00 0.00 0.00 17 1 0.06 -0.19 -0.29 0.08 -0.27 -0.40 0.00 0.00 0.00 18 1 0.02 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.33 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 446.820853139.661413168.63937 X 0.99987 -0.01622 0.00000 Y 0.01622 0.99987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19384 0.02759 0.02733 Rotational constants (GHZ): 4.03907 0.57482 0.56956 Zero-point vibrational energy 500490.1 (Joules/Mol) 119.62001 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.97 75.77 139.01 154.81 189.09 (Kelvin) 353.25 369.95 397.93 402.21 433.14 503.54 535.66 675.67 684.35 729.51 816.23 1096.25 1112.20 1236.62 1342.56 1357.37 1415.93 1449.47 1453.55 1541.18 1558.65 1587.21 1669.44 1707.12 1749.78 1816.28 1834.30 1874.06 1898.21 1940.72 1976.39 2005.23 2030.83 2054.20 2058.10 2135.33 2146.20 2156.88 2161.76 2179.52 2184.28 2185.78 4377.14 4379.93 4386.72 4405.97 4418.41 4438.85 4469.46 4479.81 4486.23 4506.28 4509.39 4512.85 5590.62 Zero-point correction= 0.190627 (Hartree/Particle) Thermal correction to Energy= 0.201862 Thermal correction to Enthalpy= 0.202806 Thermal correction to Gibbs Free Energy= 0.152298 Sum of electronic and zero-point Energies= -461.854519 Sum of electronic and thermal Energies= -461.843284 Sum of electronic and thermal Enthalpies= -461.842339 Sum of electronic and thermal Free Energies= -461.892848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.670 39.713 106.303 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.876 Vibrational 124.893 33.751 34.480 Vibration 1 0.594 1.982 5.424 Vibration 2 0.596 1.977 4.715 Vibration 3 0.603 1.952 3.522 Vibration 4 0.606 1.943 3.312 Vibration 5 0.612 1.922 2.925 Vibration 6 0.660 1.770 1.763 Vibration 7 0.667 1.751 1.681 Vibration 8 0.678 1.717 1.555 Vibration 9 0.680 1.711 1.536 Vibration 10 0.693 1.672 1.411 Vibration 11 0.727 1.575 1.166 Vibration 12 0.744 1.529 1.070 Vibration 13 0.827 1.317 0.739 Vibration 14 0.832 1.304 0.722 Vibration 15 0.862 1.234 0.641 Vibration 16 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.887001D-70 -70.052076 -161.300865 Total V=0 0.426477D+18 17.629895 40.594334 Vib (Bot) 0.973750D-84 -84.011553 -193.443749 Vib (Bot) 1 0.562168D+01 0.749866 1.726631 Vib (Bot) 2 0.392451D+01 0.593785 1.367241 Vib (Bot) 3 0.212556D+01 0.327474 0.754037 Vib (Bot) 4 0.190447D+01 0.279775 0.644205 Vib (Bot) 5 0.155067D+01 0.190518 0.438684 Vib (Bot) 6 0.796603D+00 -0.098758 -0.227399 Vib (Bot) 7 0.756451D+00 -0.121219 -0.279118 Vib (Bot) 8 0.696407D+00 -0.157137 -0.361821 Vib (Bot) 9 0.687910D+00 -0.162468 -0.374097 Vib (Bot) 10 0.631348D+00 -0.199731 -0.459898 Vib (Bot) 11 0.527182D+00 -0.278040 -0.640210 Vib (Bot) 12 0.488238D+00 -0.311368 -0.716952 Vib (Bot) 13 0.359296D+00 -0.444548 -1.023610 Vib (Bot) 14 0.352931D+00 -0.452310 -1.041482 Vib (Bot) 15 0.322119D+00 -0.491984 -1.132835 Vib (Bot) 16 0.272012D+00 -0.565412 -1.301910 Vib (V=0) 0.468186D+04 3.670418 8.451451 Vib (V=0) 1 0.614387D+01 0.788442 1.815456 Vib (V=0) 2 0.445623D+01 0.648968 1.494304 Vib (V=0) 3 0.268358D+01 0.428715 0.987152 Vib (V=0) 4 0.246901D+01 0.392523 0.903819 Vib (V=0) 5 0.212928D+01 0.328233 0.755785 Vib (V=0) 6 0.144052D+01 0.158519 0.365003 Vib (V=0) 7 0.140676D+01 0.148221 0.341291 Vib (V=0) 8 0.135731D+01 0.132679 0.305506 Vib (V=0) 9 0.135042D+01 0.130470 0.300418 Vib (V=0) 10 0.130536D+01 0.115729 0.266477 Vib (V=0) 11 0.122658D+01 0.088696 0.204231 Vib (V=0) 12 0.119884D+01 0.078761 0.181354 Vib (V=0) 13 0.111571D+01 0.047550 0.109487 Vib (V=0) 14 0.111201D+01 0.046110 0.106172 Vib (V=0) 15 0.109478D+01 0.039326 0.090551 Vib (V=0) 16 0.106920D+01 0.029060 0.066912 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.754729D+06 5.877791 13.534114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002085 -0.000002000 -0.000012322 2 6 0.000029392 -0.000026698 -0.000000880 3 1 -0.000003383 0.000016966 -0.000005559 4 1 0.000013904 0.000014761 -0.000012622 5 6 -0.000062739 0.000103513 -0.000000005 6 6 0.000012035 -0.000050541 0.000000000 7 1 -0.000011236 -0.000021563 -0.000010343 8 1 -0.000011241 -0.000021563 0.000010341 9 6 -0.000059743 0.000023914 0.000000003 10 1 0.000003150 0.000017572 0.000014775 11 1 0.000003147 0.000017568 -0.000014773 12 6 0.000043335 -0.000097107 0.000000000 13 1 -0.000007282 -0.000010452 0.000022180 14 1 -0.000007281 -0.000010455 -0.000022183 15 6 0.000029388 -0.000026704 0.000000881 16 1 -0.000003390 0.000016967 0.000005558 17 1 -0.000002083 -0.000001999 0.000012320 18 1 0.000013903 0.000014761 0.000012621 19 8 -0.000008111 -0.000056634 0.000000002 20 1 0.000018735 0.000012155 0.000000000 21 8 -0.000215761 0.000025774 0.000000006 22 8 0.000227347 0.000061768 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227347 RMS 0.000047410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230802 RMS 0.000029174 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00173 0.00203 0.00263 0.00278 Eigenvalues --- 0.00352 0.00478 0.03440 0.03826 0.03847 Eigenvalues --- 0.03921 0.04441 0.04503 0.04543 0.04570 Eigenvalues --- 0.04572 0.04748 0.05889 0.06576 0.06847 Eigenvalues --- 0.06872 0.07588 0.09429 0.09857 0.12104 Eigenvalues --- 0.12439 0.12460 0.13233 0.13627 0.14171 Eigenvalues --- 0.14353 0.14440 0.16399 0.16588 0.18168 Eigenvalues --- 0.19290 0.21761 0.23456 0.27052 0.27803 Eigenvalues --- 0.28080 0.29154 0.29637 0.31248 0.33143 Eigenvalues --- 0.33489 0.33651 0.33726 0.33793 0.33852 Eigenvalues --- 0.34025 0.34090 0.34316 0.34550 0.34581 Eigenvalues --- 0.34800 0.34851 0.37678 0.53968 0.54350 Angle between quadratic step and forces= 51.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019110 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 -0.00001 0.00000 -0.00003 -0.00003 2.05953 R2 2.05965 -0.00002 0.00000 -0.00007 -0.00007 2.05958 R3 2.06358 -0.00002 0.00000 -0.00005 -0.00005 2.06353 R4 2.88526 -0.00003 0.00000 -0.00004 -0.00004 2.88522 R5 2.89300 -0.00005 0.00000 -0.00010 -0.00010 2.89290 R6 2.88526 -0.00003 0.00000 -0.00004 -0.00004 2.88522 R7 2.69964 -0.00004 0.00000 -0.00025 -0.00025 2.69939 R8 2.06485 -0.00002 0.00000 -0.00006 -0.00006 2.06480 R9 2.06485 -0.00002 0.00000 -0.00006 -0.00006 2.06480 R10 2.88061 -0.00003 0.00000 -0.00012 -0.00012 2.88049 R11 2.06185 -0.00002 0.00000 -0.00007 -0.00007 2.06178 R12 2.06185 -0.00002 0.00000 -0.00007 -0.00007 2.06178 R13 2.85591 0.00002 0.00000 0.00008 0.00008 2.85599 R14 2.06037 -0.00003 0.00000 -0.00005 -0.00005 2.06032 R15 2.06037 -0.00003 0.00000 -0.00005 -0.00005 2.06032 R16 2.73342 -0.00005 0.00000 -0.00035 -0.00035 2.73306 R17 2.05965 -0.00002 0.00000 -0.00007 -0.00007 2.05958 R18 2.05956 -0.00001 0.00000 -0.00003 -0.00003 2.05953 R19 2.06358 -0.00002 0.00000 -0.00005 -0.00005 2.06353 R20 1.81091 -0.00002 0.00000 -0.00005 -0.00005 1.81086 R21 2.45725 0.00023 0.00000 0.00044 0.00044 2.45770 A1 1.89974 0.00001 0.00000 0.00006 0.00006 1.89980 A2 1.88991 0.00001 0.00000 0.00002 0.00002 1.88993 A3 1.92631 0.00000 0.00000 -0.00001 -0.00001 1.92629 A4 1.87406 0.00001 0.00000 0.00010 0.00010 1.87416 A5 1.95002 -0.00001 0.00000 -0.00003 -0.00003 1.94999 A6 1.92207 -0.00002 0.00000 -0.00013 -0.00013 1.92194 A7 1.95203 -0.00001 0.00000 -0.00017 -0.00017 1.95186 A8 1.93198 0.00000 0.00000 -0.00015 -0.00015 1.93183 A9 1.90943 0.00000 0.00000 0.00014 0.00014 1.90957 A10 1.95203 -0.00001 0.00000 -0.00017 -0.00017 1.95186 A11 1.80433 0.00002 0.00000 0.00025 0.00025 1.80458 A12 1.90943 0.00000 0.00000 0.00014 0.00014 1.90957 A13 1.87359 -0.00001 0.00000 -0.00008 -0.00008 1.87351 A14 1.87359 -0.00001 0.00000 -0.00008 -0.00008 1.87351 A15 2.01870 0.00000 0.00000 0.00005 0.00005 2.01876 A16 1.85931 0.00001 0.00000 0.00009 0.00009 1.85940 A17 1.91579 0.00000 0.00000 0.00001 0.00001 1.91580 A18 1.91579 0.00000 0.00000 0.00001 0.00001 1.91580 A19 1.93205 -0.00001 0.00000 0.00000 0.00000 1.93205 A20 1.93205 -0.00001 0.00000 0.00000 0.00000 1.93205 A21 1.92902 0.00003 0.00000 0.00010 0.00010 1.92911 A22 1.87272 0.00001 0.00000 0.00003 0.00003 1.87275 A23 1.89831 -0.00001 0.00000 -0.00007 -0.00007 1.89824 A24 1.89831 -0.00001 0.00000 -0.00007 -0.00007 1.89824 A25 1.96003 -0.00002 0.00000 -0.00014 -0.00014 1.95989 A26 1.96003 -0.00002 0.00000 -0.00014 -0.00014 1.95989 A27 1.88226 0.00006 0.00000 0.00024 0.00024 1.88250 A28 1.90558 0.00001 0.00000 -0.00014 -0.00014 1.90544 A29 1.87601 -0.00002 0.00000 0.00010 0.00010 1.87611 A30 1.87601 -0.00002 0.00000 0.00010 0.00010 1.87611 A31 1.95002 -0.00001 0.00000 -0.00003 -0.00003 1.94999 A32 1.92631 0.00000 0.00000 -0.00001 -0.00001 1.92629 A33 1.92207 -0.00002 0.00000 -0.00013 -0.00013 1.92194 A34 1.89974 0.00001 0.00000 0.00006 0.00006 1.89980 A35 1.87406 0.00001 0.00000 0.00010 0.00010 1.87416 A36 1.88991 0.00001 0.00000 0.00002 0.00002 1.88993 A37 1.89653 0.00001 0.00000 0.00009 0.00009 1.89663 A38 1.94966 0.00011 0.00000 0.00026 0.00026 1.94992 D1 0.94793 0.00002 0.00000 0.00034 0.00034 0.94827 D2 3.13734 -0.00001 0.00000 -0.00012 -0.00012 3.13722 D3 -1.04040 0.00000 0.00000 0.00005 0.00005 -1.04035 D4 -1.16844 0.00002 0.00000 0.00030 0.00030 -1.16814 D5 1.02097 -0.00001 0.00000 -0.00016 -0.00016 1.02080 D6 3.12641 0.00000 0.00000 0.00001 0.00001 3.12642 D7 3.03366 0.00001 0.00000 0.00028 0.00028 3.03394 D8 -1.06012 -0.00001 0.00000 -0.00018 -0.00018 -1.06030 D9 1.04533 0.00000 0.00000 -0.00001 -0.00001 1.04532 D10 -1.05586 -0.00001 0.00000 -0.00022 -0.00022 -1.05608 D11 -3.04900 -0.00001 0.00000 -0.00024 -0.00024 -3.04924 D12 1.08916 -0.00001 0.00000 -0.00023 -0.00023 1.08893 D13 3.04900 0.00001 0.00000 0.00024 0.00024 3.04924 D14 1.05586 0.00001 0.00000 0.00022 0.00022 1.05608 D15 -1.08916 0.00001 0.00000 0.00023 0.00023 -1.08893 D16 0.99657 0.00000 0.00000 0.00001 0.00001 0.99658 D17 -0.99657 0.00000 0.00000 -0.00001 -0.00001 -0.99658 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02097 0.00001 0.00000 0.00016 0.00016 -1.02080 D20 -3.13734 0.00001 0.00000 0.00012 0.00012 -3.13722 D21 1.06012 0.00001 0.00000 0.00018 0.00018 1.06030 D22 1.16844 -0.00002 0.00000 -0.00030 -0.00030 1.16814 D23 -0.94793 -0.00002 0.00000 -0.00034 -0.00034 -0.94827 D24 -3.03366 -0.00001 0.00000 -0.00028 -0.00028 -3.03394 D25 -3.12641 0.00000 0.00000 -0.00001 -0.00001 -3.12642 D26 1.04040 0.00000 0.00000 -0.00005 -0.00005 1.04035 D27 -1.04533 0.00000 0.00000 0.00001 0.00001 -1.04532 D28 -1.05956 0.00000 0.00000 0.00001 0.00001 -1.05956 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.05957 0.00000 0.00000 -0.00001 -0.00001 1.05956 D31 1.03719 0.00000 0.00000 0.00002 0.00002 1.03721 D32 -1.03719 0.00000 0.00000 -0.00002 -0.00002 -1.03721 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.12342 -0.00001 0.00000 -0.00004 -0.00004 -3.12346 D35 1.08539 -0.00001 0.00000 -0.00009 -0.00009 1.08530 D36 -1.01902 -0.00001 0.00000 -0.00006 -0.00006 -1.01908 D37 -1.08539 0.00001 0.00000 0.00008 0.00008 -1.08530 D38 3.12342 0.00001 0.00000 0.00004 0.00004 3.12346 D39 1.01902 0.00001 0.00000 0.00006 0.00006 1.01908 D40 -1.07782 0.00001 0.00000 0.00020 0.00020 -1.07762 D41 1.07782 -0.00001 0.00000 -0.00020 -0.00020 1.07762 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 1.04661 0.00001 0.00000 0.00022 0.00022 1.04683 D44 -3.08094 -0.00001 0.00000 -0.00018 -0.00018 -3.08112 D45 -1.01716 0.00000 0.00000 0.00002 0.00002 -1.01714 D46 3.08094 0.00001 0.00000 0.00018 0.00018 3.08112 D47 -1.04661 -0.00001 0.00000 -0.00022 -0.00022 -1.04683 D48 1.01716 0.00000 0.00000 -0.00002 -0.00002 1.01714 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 1.02464 -0.00001 0.00000 -0.00003 -0.00003 1.02461 D51 -1.02464 0.00001 0.00000 0.00003 0.00003 -1.02461 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.450430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.092 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5309 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5268 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4286 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5113 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4465 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3003 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 108.8471 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2836 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3693 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.3758 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7281 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1263 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8428 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6944 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.4024 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8428 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.3807 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4024 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.349 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.349 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6632 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5309 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7665 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7665 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6983 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6983 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.5244 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.2988 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.765 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.765 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3013 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.3013 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.8457 -DE/DX = 0.0001 ! ! A28 A(13,12,14) 109.1815 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.4873 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4873 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7281 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3693 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1263 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8471 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.3758 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2836 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6633 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7075 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 54.3123 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.7562 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.6106 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.9469 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.497 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.1303 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.8158 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.7403 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.8929 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.4965 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -174.695 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.4042 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.695 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.4966 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -62.4042 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.0992 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -57.0992 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.497 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.7562 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.7403 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.9469 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.3123 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.8158 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.1303 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6105 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.8929 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.7086 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 180.0 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.7086 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.4265 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -59.4265 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 180.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.9588 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.1882 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -58.3853 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -62.1882 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 178.9587 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.3853 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.7543 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.7543 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 180.0 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.9666 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.5248 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.2791 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.5248 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -59.9666 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 58.2791 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 180.0 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 58.7076 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 16 hours 25 minutes 29.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 02:29:37 2018.