Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496750/Gau-37407.inp" -scrdir="/scratch/9496750/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 37412. 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-r041-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; ---- M041 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.05863 -2.26855 -0.21763 6 -2.5041 -1.33737 -0.58034 1 -2.46141 -1.33268 -1.67432 1 -3.55312 -1.31696 -0.27068 6 -1.75938 -0.13194 0.00043 6 -0.26965 -0.19851 -0.41721 1 -0.21675 -0.16595 -1.5142 1 0.11541 -1.17615 -0.10794 6 0.63769 0.89975 0.15704 1 0.61035 0.8906 1.2543 1 0.29813 1.89328 -0.16167 6 2.08898 0.77939 -0.28352 1 2.1962 0.69025 -1.36904 1 2.7033 1.61014 0.07589 6 -2.43302 1.17675 -0.44165 1 -2.36778 1.30806 -1.52756 1 -1.97011 2.05246 0.02828 1 -3.48983 1.16552 -0.15871 8 -1.88211 -0.28247 1.43011 1 -1.56674 0.52059 1.86492 8 2.64297 -0.44247 0.30407 8 3.88888 -0.64995 -0.08795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5313 estimate D2E/DX2 ! ! R5 R(5,6) 1.5486 estimate D2E/DX2 ! ! R6 R(5,15) 1.5368 estimate D2E/DX2 ! ! R7 R(5,19) 1.4428 estimate D2E/DX2 ! ! R8 R(6,7) 1.0987 estimate D2E/DX2 ! ! R9 R(6,8) 1.0953 estimate D2E/DX2 ! ! R10 R(6,9) 1.536 estimate D2E/DX2 ! ! R11 R(9,10) 1.0976 estimate D2E/DX2 ! ! R12 R(9,11) 1.0973 estimate D2E/DX2 ! ! R13 R(9,12) 1.5214 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.0939 estimate D2E/DX2 ! ! R16 R(12,21) 1.4646 estimate D2E/DX2 ! ! R17 R(15,16) 1.0958 estimate D2E/DX2 ! ! R18 R(15,17) 1.0963 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9661 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6038 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2073 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2564 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6723 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8938 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1392 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3724 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3685 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.6145 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3764 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.1562 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.6698 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3189 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4822 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.8937 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.944 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8832 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9639 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6749 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.8566 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.4946 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8699 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.214 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.4219 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.7743 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3623 estimate D2E/DX2 ! ! A27 A(9,12,21) 108.0971 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.433 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0326 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8168 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1626 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.8268 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8922 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6936 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3618 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7699 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.3575 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6108 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.1609 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.7145 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.8188 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.1618 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.9629 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.1414 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.5069 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.3684 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.5273 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 60.8545 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.3682 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -176.4835 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.0843 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -177.307 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 60.5777 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.3089 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.0862 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -62.029 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.3655 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.2286 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.5888 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.0117 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.3942 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.966 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.1076 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.4865 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.1533 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -170.382 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 72.1746 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -52.0102 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 57.8899 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -60.5151 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.7822 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -179.746 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.849 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -57.8537 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -63.4361 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 178.1589 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.4563 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 51.5769 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.8334 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -66.5493 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.8293 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.9142 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 56.7031 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.621 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 53.6356 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 171.2528 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 176.967 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 55.2285 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -61.9075 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.058630 -2.268554 -0.217630 2 6 0 -2.504098 -1.337365 -0.580341 3 1 0 -2.461411 -1.332676 -1.674316 4 1 0 -3.553121 -1.316959 -0.270679 5 6 0 -1.759383 -0.131935 0.000434 6 6 0 -0.269651 -0.198512 -0.417212 7 1 0 -0.216748 -0.165952 -1.514201 8 1 0 0.115406 -1.176152 -0.107936 9 6 0 0.637690 0.899747 0.157040 10 1 0 0.610349 0.890598 1.254295 11 1 0 0.298133 1.893275 -0.161671 12 6 0 2.088975 0.779391 -0.283520 13 1 0 2.196197 0.690252 -1.369037 14 1 0 2.703303 1.610141 0.075894 15 6 0 -2.433015 1.176755 -0.441650 16 1 0 -2.367780 1.308061 -1.527564 17 1 0 -1.970111 2.052464 0.028280 18 1 0 -3.489826 1.165518 -0.158712 19 8 0 -1.882111 -0.282468 1.430113 20 1 0 -1.566738 0.520590 1.864919 21 8 0 2.642966 -0.442471 0.304070 22 8 0 3.888879 -0.649948 -0.087951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094127 0.000000 3 H 1.777649 1.094818 0.000000 4 H 1.772527 1.093964 1.778279 0.000000 5 C 2.168465 1.531327 2.177019 2.166860 0.000000 6 C 2.743238 2.513235 2.769558 3.471825 1.548600 7 H 3.081325 2.734277 2.534836 3.741998 2.162175 8 H 2.435530 2.666638 3.019608 3.674834 2.148713 9 C 4.177158 3.926733 4.235800 4.760213 2.614355 10 H 4.389790 4.246115 4.791181 4.953114 2.869385 11 H 4.783125 4.297071 4.506655 5.014942 2.891561 12 C 5.147518 5.066071 5.205877 6.018978 3.964972 13 H 5.308844 5.179387 5.087116 6.187887 4.265918 14 H 6.148694 6.019590 6.196586 6.915986 4.791251 15 C 3.472824 2.518946 2.795982 2.739065 1.536843 16 H 3.821476 2.813200 2.646468 3.142535 2.185981 17 H 4.328915 3.485183 3.820914 3.734743 2.194717 18 H 3.720839 2.722839 3.097687 2.485807 2.168673 19 O 2.586649 2.354060 3.328063 2.599065 1.442811 20 H 3.515436 3.210909 4.094047 3.447185 1.984743 21 O 5.070676 5.298612 5.546273 6.283833 4.423721 22 O 6.165190 6.448655 6.580946 7.474066 5.672655 6 7 8 9 10 6 C 0.000000 7 H 1.098746 0.000000 8 H 1.095308 1.763069 0.000000 9 C 1.535971 2.158431 2.156931 0.000000 10 H 2.180481 3.076517 2.524301 1.097634 0.000000 11 H 2.182488 2.516914 3.075331 1.097257 1.762895 12 C 2.556811 2.779318 2.783874 1.521449 2.136253 13 H 2.788598 2.564461 3.066518 2.191288 3.071958 14 H 3.514660 3.769563 3.807156 2.185864 2.507355 15 C 2.563611 2.804473 3.484535 3.140763 3.495737 16 H 2.811546 2.607649 3.788518 3.469504 4.096617 17 H 2.856032 3.221009 3.846024 2.854113 3.084124 18 H 3.506697 3.784601 4.299267 4.148099 4.345527 19 O 2.453505 3.384671 2.674760 3.060677 2.760317 20 H 2.721702 3.703008 3.098499 2.814270 2.291173 21 O 3.010499 3.400079 2.663944 2.417498 2.609891 22 O 4.195900 4.373170 3.810038 3.609959 3.863116 11 12 13 14 15 11 H 0.000000 12 C 2.112510 0.000000 13 H 2.551008 1.094436 0.000000 14 H 2.433402 1.093948 1.786387 0.000000 15 C 2.837421 4.542169 4.746192 5.180486 0.000000 16 H 3.052086 4.657231 4.608330 5.327120 1.095767 17 H 2.281743 4.265456 4.600678 4.694541 1.096349 18 H 3.857236 5.593540 5.832806 6.213500 1.094089 19 O 3.467145 4.453494 5.041232 5.142169 2.436457 20 H 3.077186 4.248177 4.964568 4.756152 2.549755 21 O 3.342285 1.464621 2.069288 2.066137 5.379923 22 O 4.400781 2.306710 2.510476 2.557428 6.590014 16 17 18 19 20 16 H 0.000000 17 H 1.770008 0.000000 18 H 1.775686 1.769512 0.000000 19 O 3.393156 2.724846 2.684358 0.000000 20 H 3.573614 2.425405 2.865184 0.966136 0.000000 21 O 5.614875 5.251784 6.356959 4.665822 4.591878 22 O 6.712084 6.453240 7.599093 5.978619 5.911651 21 22 21 O 0.000000 22 O 1.322508 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.058630 -2.268554 -0.217630 2 6 0 -2.504098 -1.337365 -0.580341 3 1 0 -2.461411 -1.332676 -1.674316 4 1 0 -3.553121 -1.316959 -0.270679 5 6 0 -1.759383 -0.131935 0.000434 6 6 0 -0.269651 -0.198512 -0.417212 7 1 0 -0.216748 -0.165952 -1.514201 8 1 0 0.115406 -1.176152 -0.107936 9 6 0 0.637690 0.899747 0.157040 10 1 0 0.610349 0.890598 1.254295 11 1 0 0.298133 1.893275 -0.161671 12 6 0 2.088975 0.779391 -0.283520 13 1 0 2.196197 0.690252 -1.369037 14 1 0 2.703303 1.610141 0.075894 15 6 0 -2.433015 1.176755 -0.441650 16 1 0 -2.367780 1.308061 -1.527564 17 1 0 -1.970111 2.052464 0.028280 18 1 0 -3.489826 1.165518 -0.158712 19 8 0 -1.882111 -0.282468 1.430113 20 1 0 -1.566738 0.520590 1.864919 21 8 0 2.642966 -0.442471 0.304070 22 8 0 3.888879 -0.649948 -0.087951 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3566251 0.6567564 0.6291719 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 478.2838415195 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 478.2695358679 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-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) = -462.043078064 A.U. after 19 cycles NFock= 19 Conv=0.35D-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 -- -19.37405 -19.32542 -19.25489 -10.35881 -10.35633 Alpha occ. eigenvalues -- -10.31050 -10.29428 -10.28633 -10.27713 -1.29388 Alpha occ. eigenvalues -- -1.12595 -0.99119 -0.90970 -0.86542 -0.79859 Alpha occ. eigenvalues -- -0.78627 -0.71479 -0.66832 -0.61861 -0.61773 Alpha occ. eigenvalues -- -0.58912 -0.57246 -0.55449 -0.53874 -0.53507 Alpha occ. eigenvalues -- -0.50528 -0.48944 -0.47974 -0.47042 -0.45710 Alpha occ. eigenvalues -- -0.44883 -0.43804 -0.43287 -0.40557 -0.37305 Alpha occ. eigenvalues -- -0.37000 -0.36359 Alpha virt. eigenvalues -- 0.02424 0.03286 0.03500 0.04098 0.04965 Alpha virt. eigenvalues -- 0.05422 0.05528 0.05987 0.06265 0.07584 Alpha virt. eigenvalues -- 0.07718 0.08205 0.08608 0.09837 0.10670 Alpha virt. eigenvalues -- 0.11134 0.11531 0.11639 0.12258 0.12404 Alpha virt. eigenvalues -- 0.12528 0.12850 0.13392 0.13542 0.13993 Alpha virt. eigenvalues -- 0.14345 0.14626 0.15440 0.16010 0.16093 Alpha virt. eigenvalues -- 0.17071 0.17276 0.17997 0.18315 0.18633 Alpha virt. eigenvalues -- 0.20147 0.20258 0.20581 0.20734 0.21286 Alpha virt. eigenvalues -- 0.21890 0.22170 0.22696 0.23009 0.23523 Alpha virt. eigenvalues -- 0.23640 0.24573 0.24857 0.25144 0.25703 Alpha virt. eigenvalues -- 0.25907 0.26447 0.27645 0.28155 0.28532 Alpha virt. eigenvalues -- 0.28605 0.29039 0.29479 0.30239 0.30603 Alpha virt. eigenvalues -- 0.31035 0.31562 0.31660 0.32178 0.32745 Alpha virt. eigenvalues -- 0.34005 0.34095 0.34381 0.34825 0.35279 Alpha virt. eigenvalues -- 0.36184 0.36681 0.36824 0.37264 0.37472 Alpha virt. eigenvalues -- 0.37860 0.38431 0.38654 0.39477 0.39775 Alpha virt. eigenvalues -- 0.39788 0.40466 0.40747 0.41050 0.41432 Alpha virt. eigenvalues -- 0.41576 0.42257 0.42568 0.42938 0.43521 Alpha virt. eigenvalues -- 0.43944 0.44401 0.44902 0.45258 0.45797 Alpha virt. eigenvalues -- 0.46409 0.46827 0.47147 0.47937 0.48686 Alpha virt. eigenvalues -- 0.49018 0.49198 0.49650 0.50198 0.50718 Alpha virt. eigenvalues -- 0.50862 0.51572 0.52294 0.52672 0.53270 Alpha virt. eigenvalues -- 0.53647 0.54729 0.54964 0.55241 0.55668 Alpha virt. eigenvalues -- 0.55895 0.57472 0.57636 0.58096 0.58339 Alpha virt. eigenvalues -- 0.59230 0.59534 0.59645 0.60594 0.61039 Alpha virt. eigenvalues -- 0.61678 0.62419 0.63016 0.63522 0.63854 Alpha virt. eigenvalues -- 0.65048 0.66355 0.66788 0.67377 0.67410 Alpha virt. eigenvalues -- 0.68512 0.68606 0.69922 0.70689 0.71125 Alpha virt. eigenvalues -- 0.71577 0.73063 0.73261 0.73795 0.74563 Alpha virt. eigenvalues -- 0.74848 0.75704 0.75847 0.76733 0.77377 Alpha virt. eigenvalues -- 0.77748 0.78402 0.79917 0.80006 0.80057 Alpha virt. eigenvalues -- 0.80542 0.81415 0.81748 0.82474 0.82835 Alpha virt. eigenvalues -- 0.83787 0.84005 0.84563 0.85016 0.85439 Alpha virt. eigenvalues -- 0.86721 0.86979 0.87180 0.88151 0.88822 Alpha virt. eigenvalues -- 0.89448 0.89671 0.89987 0.90164 0.91550 Alpha virt. eigenvalues -- 0.91807 0.92348 0.93131 0.93698 0.94976 Alpha virt. eigenvalues -- 0.95814 0.96093 0.96278 0.97015 0.97333 Alpha virt. eigenvalues -- 0.97648 0.98064 0.98801 0.99113 1.00186 Alpha virt. eigenvalues -- 1.00990 1.01952 1.02449 1.02808 1.03651 Alpha virt. eigenvalues -- 1.04459 1.04871 1.05251 1.05619 1.06894 Alpha virt. eigenvalues -- 1.07198 1.07580 1.08638 1.08951 1.09761 Alpha virt. eigenvalues -- 1.09957 1.10755 1.11268 1.12251 1.12717 Alpha virt. eigenvalues -- 1.13201 1.13683 1.13850 1.14399 1.15478 Alpha virt. eigenvalues -- 1.16674 1.16774 1.17075 1.18363 1.18736 Alpha virt. eigenvalues -- 1.19742 1.19981 1.21197 1.21852 1.22156 Alpha virt. eigenvalues -- 1.23662 1.24646 1.25053 1.26346 1.26595 Alpha virt. eigenvalues -- 1.26795 1.28076 1.28706 1.29118 1.30365 Alpha virt. eigenvalues -- 1.31540 1.32258 1.32466 1.33200 1.33636 Alpha virt. eigenvalues -- 1.34726 1.35381 1.35960 1.36411 1.36456 Alpha virt. eigenvalues -- 1.38364 1.39786 1.40282 1.40759 1.41613 Alpha virt. eigenvalues -- 1.42198 1.43423 1.43978 1.44855 1.45471 Alpha virt. eigenvalues -- 1.45708 1.47104 1.47308 1.47934 1.48518 Alpha virt. eigenvalues -- 1.49340 1.49997 1.51144 1.51759 1.52036 Alpha virt. eigenvalues -- 1.53347 1.54623 1.55357 1.55526 1.55709 Alpha virt. eigenvalues -- 1.56214 1.57458 1.57716 1.57915 1.58568 Alpha virt. eigenvalues -- 1.59333 1.59949 1.60391 1.61531 1.61986 Alpha virt. eigenvalues -- 1.62544 1.63324 1.63806 1.64259 1.64783 Alpha virt. eigenvalues -- 1.65128 1.66031 1.66258 1.67795 1.68658 Alpha virt. eigenvalues -- 1.68983 1.69992 1.70154 1.71191 1.71798 Alpha virt. eigenvalues -- 1.72297 1.73330 1.74380 1.75734 1.76013 Alpha virt. eigenvalues -- 1.76846 1.77159 1.78727 1.79035 1.79776 Alpha virt. eigenvalues -- 1.80022 1.80502 1.81442 1.82553 1.83544 Alpha virt. eigenvalues -- 1.84199 1.84880 1.85163 1.86659 1.87124 Alpha virt. eigenvalues -- 1.88660 1.89229 1.89361 1.90231 1.91933 Alpha virt. eigenvalues -- 1.92776 1.92992 1.94731 1.95280 1.95984 Alpha virt. eigenvalues -- 1.96656 1.98410 1.98655 1.99787 1.99912 Alpha virt. eigenvalues -- 2.01048 2.01739 2.03631 2.03894 2.04565 Alpha virt. eigenvalues -- 2.05838 2.06142 2.07042 2.07404 2.08087 Alpha virt. eigenvalues -- 2.09703 2.10204 2.10908 2.11553 2.13127 Alpha virt. eigenvalues -- 2.14070 2.14256 2.14487 2.16009 2.16696 Alpha virt. eigenvalues -- 2.18040 2.18594 2.18633 2.19427 2.21437 Alpha virt. eigenvalues -- 2.22528 2.23229 2.24583 2.26204 2.27174 Alpha virt. eigenvalues -- 2.28671 2.30345 2.31762 2.32083 2.33147 Alpha virt. eigenvalues -- 2.33865 2.34842 2.35657 2.36099 2.36916 Alpha virt. eigenvalues -- 2.38522 2.39562 2.40820 2.43163 2.43959 Alpha virt. eigenvalues -- 2.45112 2.46102 2.49215 2.50768 2.52248 Alpha virt. eigenvalues -- 2.53091 2.55477 2.55891 2.58793 2.59828 Alpha virt. eigenvalues -- 2.62210 2.63328 2.64692 2.65494 2.67575 Alpha virt. eigenvalues -- 2.68863 2.70732 2.71843 2.74875 2.77404 Alpha virt. eigenvalues -- 2.78032 2.79566 2.82086 2.83535 2.86931 Alpha virt. eigenvalues -- 2.87396 2.89830 2.92251 2.93912 2.97767 Alpha virt. eigenvalues -- 2.98938 3.00328 3.03208 3.03277 3.05264 Alpha virt. eigenvalues -- 3.07495 3.08301 3.11360 3.18010 3.19331 Alpha virt. eigenvalues -- 3.19737 3.22352 3.23226 3.25159 3.27369 Alpha virt. eigenvalues -- 3.28878 3.29121 3.32249 3.33295 3.33896 Alpha virt. eigenvalues -- 3.35761 3.36335 3.37991 3.39803 3.41217 Alpha virt. eigenvalues -- 3.41351 3.43371 3.44282 3.44428 3.46358 Alpha virt. eigenvalues -- 3.46611 3.49055 3.50242 3.51809 3.52347 Alpha virt. eigenvalues -- 3.54440 3.55848 3.56119 3.56148 3.57578 Alpha virt. eigenvalues -- 3.58723 3.59132 3.60274 3.60911 3.62864 Alpha virt. eigenvalues -- 3.63573 3.64444 3.65357 3.67244 3.67825 Alpha virt. eigenvalues -- 3.68556 3.69884 3.71477 3.71751 3.72996 Alpha virt. eigenvalues -- 3.73265 3.74270 3.75964 3.76551 3.78057 Alpha virt. eigenvalues -- 3.79851 3.80114 3.80531 3.82066 3.83180 Alpha virt. eigenvalues -- 3.83489 3.85394 3.86192 3.87063 3.88214 Alpha virt. eigenvalues -- 3.90063 3.90509 3.91474 3.93045 3.94839 Alpha virt. eigenvalues -- 3.95946 3.96916 3.98654 3.99080 4.00604 Alpha virt. eigenvalues -- 4.02301 4.03941 4.04614 4.06038 4.06815 Alpha virt. eigenvalues -- 4.07351 4.07893 4.09732 4.10947 4.11120 Alpha virt. eigenvalues -- 4.12679 4.13628 4.15319 4.16358 4.18318 Alpha virt. eigenvalues -- 4.19596 4.21821 4.22823 4.24470 4.24912 Alpha virt. eigenvalues -- 4.25962 4.26394 4.29021 4.29978 4.30723 Alpha virt. eigenvalues -- 4.32099 4.34430 4.35595 4.37730 4.38820 Alpha virt. eigenvalues -- 4.41356 4.41880 4.42262 4.44036 4.44598 Alpha virt. eigenvalues -- 4.45476 4.45934 4.49710 4.50103 4.51652 Alpha virt. eigenvalues -- 4.52141 4.53451 4.54728 4.55511 4.58461 Alpha virt. eigenvalues -- 4.59241 4.59649 4.61472 4.62123 4.62712 Alpha virt. eigenvalues -- 4.63807 4.64754 4.68037 4.70460 4.72429 Alpha virt. eigenvalues -- 4.72982 4.73390 4.75390 4.75784 4.76317 Alpha virt. eigenvalues -- 4.80077 4.82339 4.82907 4.84821 4.86351 Alpha virt. eigenvalues -- 4.87237 4.89175 4.90897 4.91123 4.91328 Alpha virt. eigenvalues -- 4.95020 4.97003 4.98888 5.00115 5.00897 Alpha virt. eigenvalues -- 5.03583 5.04910 5.07057 5.07293 5.08465 Alpha virt. eigenvalues -- 5.09171 5.10577 5.11177 5.13273 5.13883 Alpha virt. eigenvalues -- 5.15608 5.16549 5.18077 5.18718 5.19552 Alpha virt. eigenvalues -- 5.22231 5.24357 5.25514 5.27229 5.27517 Alpha virt. eigenvalues -- 5.29560 5.30846 5.32130 5.33306 5.36219 Alpha virt. eigenvalues -- 5.37423 5.38749 5.39420 5.40176 5.42431 Alpha virt. eigenvalues -- 5.43402 5.45274 5.48415 5.50081 5.52228 Alpha virt. eigenvalues -- 5.55389 5.56428 5.57576 5.59505 5.62743 Alpha virt. eigenvalues -- 5.65197 5.66180 5.67061 5.70764 5.74713 Alpha virt. eigenvalues -- 5.77978 5.79364 5.82177 5.85609 5.86769 Alpha virt. eigenvalues -- 5.87632 5.90209 5.93120 5.94109 5.95389 Alpha virt. eigenvalues -- 5.96257 5.98517 6.00763 6.03723 6.06951 Alpha virt. eigenvalues -- 6.11176 6.13831 6.16930 6.19003 6.19709 Alpha virt. eigenvalues -- 6.22440 6.31844 6.37590 6.40933 6.45339 Alpha virt. eigenvalues -- 6.47732 6.49846 6.56276 6.57522 6.58833 Alpha virt. eigenvalues -- 6.59730 6.62034 6.63387 6.64684 6.66656 Alpha virt. eigenvalues -- 6.68810 6.71737 6.75091 6.75189 6.77771 Alpha virt. eigenvalues -- 6.80636 6.84283 6.91475 6.94742 7.04295 Alpha virt. eigenvalues -- 7.05996 7.11641 7.13210 7.15387 7.20059 Alpha virt. eigenvalues -- 7.23500 7.24938 7.30158 7.36639 7.41034 Alpha virt. eigenvalues -- 7.53001 7.64554 7.73694 7.90778 7.94383 Alpha virt. eigenvalues -- 8.25393 8.30410 12.93399 14.32191 16.44459 Alpha virt. eigenvalues -- 17.13432 17.37883 17.52794 17.98181 18.10186 Alpha virt. eigenvalues -- 19.21433 Beta occ. eigenvalues -- -19.36536 -19.30840 -19.25489 -10.35916 -10.35633 Beta occ. eigenvalues -- -10.31051 -10.29427 -10.28633 -10.27713 -1.26537 Beta occ. eigenvalues -- -1.12595 -0.96352 -0.90501 -0.85759 -0.79847 Beta occ. eigenvalues -- -0.78081 -0.71184 -0.66787 -0.60639 -0.59998 Beta occ. eigenvalues -- -0.57632 -0.56601 -0.54153 -0.53522 -0.52986 Beta occ. eigenvalues -- -0.49228 -0.47813 -0.47060 -0.46635 -0.45066 Beta occ. eigenvalues -- -0.44725 -0.43384 -0.43085 -0.40391 -0.36492 Beta occ. eigenvalues -- -0.35203 Beta virt. eigenvalues -- -0.03638 0.02446 0.03320 0.03538 0.04115 Beta virt. eigenvalues -- 0.05022 0.05471 0.05574 0.06009 0.06256 Beta virt. eigenvalues -- 0.07623 0.07757 0.08235 0.08638 0.09845 Beta virt. eigenvalues -- 0.10690 0.11182 0.11539 0.11684 0.12332 Beta virt. eigenvalues -- 0.12484 0.12622 0.12855 0.13502 0.13715 Beta virt. eigenvalues -- 0.13993 0.14414 0.14738 0.15479 0.16074 Beta virt. eigenvalues -- 0.16187 0.17109 0.17331 0.18146 0.18342 Beta virt. eigenvalues -- 0.18790 0.20188 0.20323 0.20762 0.20894 Beta virt. eigenvalues -- 0.21396 0.22062 0.22726 0.22974 0.23094 Beta virt. eigenvalues -- 0.23561 0.23692 0.24673 0.24906 0.25356 Beta virt. eigenvalues -- 0.25892 0.26136 0.26510 0.27718 0.28218 Beta virt. eigenvalues -- 0.28544 0.28630 0.29087 0.29551 0.30235 Beta virt. eigenvalues -- 0.30654 0.31065 0.31603 0.31704 0.32203 Beta virt. eigenvalues -- 0.32775 0.34030 0.34127 0.34412 0.34832 Beta virt. eigenvalues -- 0.35376 0.36280 0.36717 0.36838 0.37291 Beta virt. eigenvalues -- 0.37489 0.37886 0.38442 0.38671 0.39487 Beta virt. eigenvalues -- 0.39785 0.39828 0.40502 0.40774 0.41064 Beta virt. eigenvalues -- 0.41472 0.41598 0.42316 0.42601 0.42967 Beta virt. eigenvalues -- 0.43556 0.43997 0.44428 0.44910 0.45310 Beta virt. eigenvalues -- 0.45817 0.46443 0.46858 0.47213 0.47959 Beta virt. eigenvalues -- 0.48723 0.49043 0.49210 0.49671 0.50209 Beta virt. eigenvalues -- 0.50757 0.50963 0.51605 0.52334 0.52703 Beta virt. eigenvalues -- 0.53304 0.53679 0.54755 0.54992 0.55274 Beta virt. eigenvalues -- 0.55694 0.55920 0.57511 0.57668 0.58105 Beta virt. eigenvalues -- 0.58472 0.59255 0.59576 0.59697 0.60613 Beta virt. eigenvalues -- 0.61070 0.61699 0.62471 0.63044 0.63607 Beta virt. eigenvalues -- 0.63894 0.65110 0.66417 0.66818 0.67415 Beta virt. eigenvalues -- 0.67476 0.68545 0.68631 0.70099 0.70719 Beta virt. eigenvalues -- 0.71182 0.71688 0.73177 0.73320 0.73983 Beta virt. eigenvalues -- 0.74588 0.74917 0.75741 0.75915 0.77066 Beta virt. eigenvalues -- 0.77518 0.77871 0.78466 0.79977 0.80054 Beta virt. eigenvalues -- 0.80254 0.80625 0.81464 0.81790 0.82576 Beta virt. eigenvalues -- 0.82926 0.83834 0.84037 0.84575 0.85136 Beta virt. eigenvalues -- 0.85503 0.86767 0.87039 0.87284 0.88218 Beta virt. eigenvalues -- 0.89012 0.89531 0.89775 0.90032 0.90219 Beta virt. eigenvalues -- 0.91581 0.91859 0.92381 0.93328 0.93732 Beta virt. eigenvalues -- 0.94999 0.95877 0.96112 0.96346 0.97046 Beta virt. eigenvalues -- 0.97367 0.97662 0.98098 0.98885 0.99228 Beta virt. eigenvalues -- 1.00370 1.01071 1.01987 1.02499 1.02907 Beta virt. eigenvalues -- 1.03770 1.04476 1.04928 1.05361 1.05661 Beta virt. eigenvalues -- 1.06930 1.07286 1.07641 1.08787 1.09019 Beta virt. eigenvalues -- 1.09795 1.09986 1.10842 1.11279 1.12275 Beta virt. eigenvalues -- 1.12783 1.13365 1.13781 1.13966 1.14463 Beta virt. eigenvalues -- 1.15598 1.16701 1.16840 1.17126 1.18382 Beta virt. eigenvalues -- 1.18756 1.19768 1.20011 1.21307 1.21930 Beta virt. eigenvalues -- 1.22327 1.23670 1.24687 1.25147 1.26362 Beta virt. eigenvalues -- 1.26690 1.26850 1.28086 1.28826 1.29131 Beta virt. eigenvalues -- 1.30406 1.31587 1.32341 1.32512 1.33316 Beta virt. eigenvalues -- 1.33653 1.34780 1.35512 1.36193 1.36428 Beta virt. eigenvalues -- 1.36473 1.38434 1.39798 1.40340 1.40983 Beta virt. eigenvalues -- 1.41714 1.42369 1.43471 1.44008 1.44919 Beta virt. eigenvalues -- 1.45614 1.45779 1.47123 1.47369 1.47948 Beta virt. eigenvalues -- 1.48617 1.49480 1.50025 1.51208 1.51782 Beta virt. eigenvalues -- 1.52064 1.53369 1.54690 1.55385 1.55574 Beta virt. eigenvalues -- 1.55770 1.56254 1.57537 1.57751 1.57990 Beta virt. eigenvalues -- 1.58598 1.59426 1.59994 1.60459 1.61613 Beta virt. eigenvalues -- 1.62027 1.62573 1.63385 1.63833 1.64326 Beta virt. eigenvalues -- 1.64862 1.65173 1.66068 1.66351 1.67843 Beta virt. eigenvalues -- 1.68683 1.69047 1.70000 1.70221 1.71215 Beta virt. eigenvalues -- 1.71842 1.72347 1.73378 1.74421 1.75779 Beta virt. eigenvalues -- 1.76069 1.76885 1.77232 1.78754 1.79056 Beta virt. eigenvalues -- 1.79824 1.80056 1.80563 1.81548 1.82628 Beta virt. eigenvalues -- 1.83619 1.84252 1.84967 1.85202 1.86759 Beta virt. eigenvalues -- 1.87197 1.88693 1.89309 1.89443 1.90332 Beta virt. eigenvalues -- 1.92005 1.92819 1.93041 1.94903 1.95559 Beta virt. eigenvalues -- 1.96088 1.96743 1.98500 1.98923 1.99893 Beta virt. eigenvalues -- 2.00053 2.01150 2.01949 2.03950 2.04302 Beta virt. eigenvalues -- 2.04701 2.05991 2.06338 2.07283 2.07876 Beta virt. eigenvalues -- 2.08509 2.09984 2.10450 2.11356 2.11788 Beta virt. eigenvalues -- 2.13874 2.14352 2.14518 2.14579 2.16362 Beta virt. eigenvalues -- 2.17054 2.18282 2.18902 2.19279 2.20158 Beta virt. eigenvalues -- 2.21686 2.22716 2.23656 2.24868 2.26550 Beta virt. eigenvalues -- 2.27413 2.28759 2.30519 2.31959 2.32439 Beta virt. eigenvalues -- 2.33285 2.34104 2.35041 2.35869 2.36318 Beta virt. eigenvalues -- 2.37262 2.38755 2.39822 2.41047 2.43302 Beta virt. eigenvalues -- 2.44055 2.45201 2.46237 2.49462 2.50809 Beta virt. eigenvalues -- 2.52588 2.53288 2.55626 2.56168 2.59140 Beta virt. eigenvalues -- 2.59928 2.62340 2.63464 2.64858 2.65725 Beta virt. eigenvalues -- 2.67820 2.69058 2.71009 2.72092 2.74998 Beta virt. eigenvalues -- 2.77867 2.78249 2.79990 2.82622 2.83651 Beta virt. eigenvalues -- 2.87020 2.87511 2.89851 2.92367 2.94074 Beta virt. eigenvalues -- 2.98053 2.99057 3.00642 3.03299 3.03465 Beta virt. eigenvalues -- 3.05380 3.07627 3.08562 3.11411 3.18159 Beta virt. eigenvalues -- 3.19421 3.20765 3.22933 3.23694 3.25350 Beta virt. eigenvalues -- 3.27559 3.28992 3.29516 3.32326 3.33459 Beta virt. eigenvalues -- 3.33996 3.35797 3.36408 3.38018 3.39921 Beta virt. eigenvalues -- 3.41351 3.41460 3.43577 3.44292 3.44475 Beta virt. eigenvalues -- 3.46447 3.46661 3.49087 3.50331 3.51831 Beta virt. eigenvalues -- 3.52433 3.54486 3.55873 3.56140 3.56194 Beta virt. eigenvalues -- 3.57653 3.58769 3.59174 3.60291 3.60972 Beta virt. eigenvalues -- 3.62897 3.63603 3.64449 3.65379 3.67259 Beta virt. eigenvalues -- 3.67831 3.68599 3.69912 3.71547 3.71768 Beta virt. eigenvalues -- 3.73099 3.73322 3.74304 3.75994 3.76579 Beta virt. eigenvalues -- 3.78089 3.79870 3.80170 3.80565 3.82105 Beta virt. eigenvalues -- 3.83220 3.83540 3.85430 3.86245 3.87122 Beta virt. eigenvalues -- 3.88233 3.90074 3.90593 3.91557 3.93066 Beta virt. eigenvalues -- 3.94886 3.96004 3.97025 3.98686 3.99135 Beta virt. eigenvalues -- 4.00687 4.02360 4.04045 4.04732 4.06086 Beta virt. eigenvalues -- 4.06891 4.07384 4.08089 4.09761 4.11027 Beta virt. eigenvalues -- 4.11288 4.13006 4.13721 4.15395 4.16450 Beta virt. eigenvalues -- 4.19072 4.19643 4.22090 4.23174 4.24587 Beta virt. eigenvalues -- 4.25101 4.26280 4.26529 4.29055 4.30120 Beta virt. eigenvalues -- 4.31874 4.32189 4.34496 4.35768 4.38148 Beta virt. eigenvalues -- 4.39551 4.41483 4.41908 4.42785 4.44157 Beta virt. eigenvalues -- 4.44789 4.46057 4.46297 4.49828 4.50282 Beta virt. eigenvalues -- 4.51868 4.52382 4.54255 4.55022 4.55798 Beta virt. eigenvalues -- 4.58661 4.59556 4.59943 4.61616 4.62157 Beta virt. eigenvalues -- 4.62935 4.63879 4.64878 4.68220 4.70514 Beta virt. eigenvalues -- 4.72448 4.72999 4.73481 4.75510 4.75921 Beta virt. eigenvalues -- 4.76374 4.80218 4.82385 4.82969 4.84893 Beta virt. eigenvalues -- 4.86390 4.87329 4.89315 4.90938 4.91205 Beta virt. eigenvalues -- 4.91395 4.95080 4.97167 4.98961 5.00195 Beta virt. eigenvalues -- 5.00978 5.03614 5.04941 5.07121 5.07312 Beta virt. eigenvalues -- 5.08499 5.09236 5.10666 5.11200 5.13343 Beta virt. eigenvalues -- 5.13913 5.15682 5.16568 5.18097 5.18760 Beta virt. eigenvalues -- 5.19588 5.22259 5.24521 5.25549 5.27260 Beta virt. eigenvalues -- 5.27602 5.29588 5.30883 5.32167 5.33363 Beta virt. eigenvalues -- 5.36302 5.37443 5.38775 5.39452 5.40198 Beta virt. eigenvalues -- 5.42447 5.43426 5.45310 5.48448 5.50104 Beta virt. eigenvalues -- 5.52274 5.55416 5.56450 5.57613 5.59533 Beta virt. eigenvalues -- 5.62783 5.65281 5.66392 5.67759 5.70944 Beta virt. eigenvalues -- 5.75127 5.78028 5.79523 5.82244 5.85673 Beta virt. eigenvalues -- 5.86958 5.87721 5.90403 5.93240 5.94711 Beta virt. eigenvalues -- 5.95508 5.96879 5.98740 6.02425 6.04026 Beta virt. eigenvalues -- 6.07016 6.11406 6.14811 6.20356 6.21138 Beta virt. eigenvalues -- 6.23053 6.23663 6.32875 6.38431 6.43076 Beta virt. eigenvalues -- 6.47215 6.47815 6.51050 6.56770 6.58678 Beta virt. eigenvalues -- 6.59629 6.59791 6.62482 6.64839 6.66140 Beta virt. eigenvalues -- 6.66700 6.68937 6.75120 6.77094 6.78346 Beta virt. eigenvalues -- 6.80284 6.80904 6.86008 6.96131 6.97309 Beta virt. eigenvalues -- 7.04321 7.06006 7.14533 7.15430 7.15802 Beta virt. eigenvalues -- 7.21047 7.24982 7.26324 7.31445 7.36843 Beta virt. eigenvalues -- 7.44151 7.53035 7.64566 7.74734 7.91969 Beta virt. eigenvalues -- 7.94387 8.26369 8.30431 12.96429 14.33598 Beta virt. eigenvalues -- 16.44465 17.13426 17.37886 17.52790 17.98182 Beta virt. eigenvalues -- 18.10175 19.21433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396083 0.487120 0.011111 -0.001210 -0.053373 -0.049313 2 C 0.487120 6.924941 0.426035 0.421069 -0.631921 0.008203 3 H 0.011111 0.426035 0.382028 -0.017520 -0.103877 0.016994 4 H -0.001210 0.421069 -0.017520 0.408968 -0.023768 -0.008590 5 C -0.053373 -0.631921 -0.103877 -0.023768 6.249563 -0.414153 6 C -0.049313 0.008203 0.016994 -0.008590 -0.414153 6.370233 7 H -0.000630 0.004461 0.000040 0.000220 -0.015907 0.299209 8 H -0.036424 -0.114230 -0.014041 -0.004078 -0.012339 0.368411 9 C 0.005385 -0.006430 0.003797 0.002326 -0.030862 0.054850 10 H 0.003003 0.017067 0.002145 -0.000503 -0.135342 -0.049791 11 H 0.000651 -0.000951 0.000714 -0.000262 0.013745 -0.013097 12 C 0.000238 -0.019847 0.001878 -0.001092 -0.044786 -0.032697 13 H -0.000198 0.001359 0.000480 -0.000095 -0.026201 -0.016882 14 H -0.000146 -0.000243 0.000131 0.000029 0.019095 0.029963 15 C 0.004425 -0.050598 -0.010450 -0.022588 -0.193329 -0.092700 16 H -0.003274 -0.035447 0.001166 -0.002879 0.020701 -0.004907 17 H 0.001523 0.012747 -0.002727 0.000277 -0.042055 -0.050417 18 H -0.001653 -0.015189 0.000775 -0.008861 -0.094843 0.016138 19 O 0.015847 0.006034 0.007775 0.000670 -0.726798 0.293377 20 H -0.006302 -0.054845 -0.002618 -0.001321 0.093051 -0.034285 21 O -0.000399 -0.001517 0.000103 -0.000110 -0.018296 -0.000769 22 O 0.000150 0.000116 0.000049 -0.000012 -0.001023 -0.008637 7 8 9 10 11 12 1 H -0.000630 -0.036424 0.005385 0.003003 0.000651 0.000238 2 C 0.004461 -0.114230 -0.006430 0.017067 -0.000951 -0.019847 3 H 0.000040 -0.014041 0.003797 0.002145 0.000714 0.001878 4 H 0.000220 -0.004078 0.002326 -0.000503 -0.000262 -0.001092 5 C -0.015907 -0.012339 -0.030862 -0.135342 0.013745 -0.044786 6 C 0.299209 0.368411 0.054850 -0.049791 -0.013097 -0.032697 7 H 0.518732 -0.016591 -0.007433 -0.015369 -0.015745 0.000594 8 H -0.016591 0.642632 -0.122168 -0.054324 0.006122 -0.002823 9 C -0.007433 -0.122168 5.937992 0.428613 0.430632 -0.214915 10 H -0.015369 -0.054324 0.428613 0.698082 -0.030033 -0.049806 11 H -0.015745 0.006122 0.430632 -0.030033 0.472265 -0.103673 12 C 0.000594 -0.002823 -0.214915 -0.049806 -0.103673 6.230212 13 H -0.033164 -0.010270 0.038662 0.069945 -0.002307 0.294792 14 H 0.012054 0.009922 -0.121893 -0.111567 -0.000976 0.382513 15 C -0.012760 0.024229 -0.015432 -0.014354 -0.000340 -0.012903 16 H -0.008795 0.006347 -0.002421 0.000449 0.001799 0.002864 17 H 0.002666 -0.000003 0.004182 -0.013418 -0.008063 -0.009744 18 H 0.002312 0.001802 0.003167 0.001541 0.000994 -0.000256 19 O 0.011050 -0.027809 0.012766 0.031149 -0.000138 0.005646 20 H -0.004145 0.020981 0.005135 -0.019392 0.002542 0.000711 21 O -0.015140 -0.044533 0.013728 -0.006142 0.004574 0.031234 22 O -0.002156 0.006906 -0.014718 -0.004620 -0.002130 -0.120105 13 14 15 16 17 18 1 H -0.000198 -0.000146 0.004425 -0.003274 0.001523 -0.001653 2 C 0.001359 -0.000243 -0.050598 -0.035447 0.012747 -0.015189 3 H 0.000480 0.000131 -0.010450 0.001166 -0.002727 0.000775 4 H -0.000095 0.000029 -0.022588 -0.002879 0.000277 -0.008861 5 C -0.026201 0.019095 -0.193329 0.020701 -0.042055 -0.094843 6 C -0.016882 0.029963 -0.092700 -0.004907 -0.050417 0.016138 7 H -0.033164 0.012054 -0.012760 -0.008795 0.002666 0.002312 8 H -0.010270 0.009922 0.024229 0.006347 -0.000003 0.001802 9 C 0.038662 -0.121893 -0.015432 -0.002421 0.004182 0.003167 10 H 0.069945 -0.111567 -0.014354 0.000449 -0.013418 0.001541 11 H -0.002307 -0.000976 -0.000340 0.001799 -0.008063 0.000994 12 C 0.294792 0.382513 -0.012903 0.002864 -0.009744 -0.000256 13 H 0.616326 -0.222449 -0.000824 0.000154 -0.000739 -0.000170 14 H -0.222449 0.676831 -0.000394 0.000122 -0.000226 -0.000022 15 C -0.000824 -0.000394 6.432577 0.381835 0.405924 0.484838 16 H 0.000154 0.000122 0.381835 0.360573 -0.011695 0.003532 17 H -0.000739 -0.000226 0.405924 -0.011695 0.388845 -0.002655 18 H -0.000170 -0.000022 0.484838 0.003532 -0.002655 0.399357 19 O 0.000569 0.000327 0.054391 -0.001330 0.001212 0.003036 20 H -0.000942 0.000799 0.019411 -0.002633 0.012238 0.003328 21 O 0.015914 0.008795 0.000264 -0.000089 0.000168 -0.000021 22 O 0.039328 0.040226 -0.000524 0.000051 0.000060 -0.000062 19 20 21 22 1 H 0.015847 -0.006302 -0.000399 0.000150 2 C 0.006034 -0.054845 -0.001517 0.000116 3 H 0.007775 -0.002618 0.000103 0.000049 4 H 0.000670 -0.001321 -0.000110 -0.000012 5 C -0.726798 0.093051 -0.018296 -0.001023 6 C 0.293377 -0.034285 -0.000769 -0.008637 7 H 0.011050 -0.004145 -0.015140 -0.002156 8 H -0.027809 0.020981 -0.044533 0.006906 9 C 0.012766 0.005135 0.013728 -0.014718 10 H 0.031149 -0.019392 -0.006142 -0.004620 11 H -0.000138 0.002542 0.004574 -0.002130 12 C 0.005646 0.000711 0.031234 -0.120105 13 H 0.000569 -0.000942 0.015914 0.039328 14 H 0.000327 0.000799 0.008795 0.040226 15 C 0.054391 0.019411 0.000264 -0.000524 16 H -0.001330 -0.002633 -0.000089 0.000051 17 H 0.001212 0.012238 0.000168 0.000060 18 H 0.003036 0.003328 -0.000021 -0.000062 19 O 9.102103 0.102437 0.001913 0.000392 20 H 0.102437 0.716643 -0.000370 0.000220 21 O 0.001913 -0.000370 8.386942 -0.241189 22 O 0.000392 0.000220 -0.241189 8.687674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000033 0.000370 0.000086 -0.000218 -0.000454 -0.000246 2 C 0.000370 0.001419 -0.000957 0.001475 -0.000893 -0.000817 3 H 0.000086 -0.000957 0.000242 -0.001402 0.004396 -0.000033 4 H -0.000218 0.001475 -0.001402 0.002757 -0.002711 -0.000330 5 C -0.000454 -0.000893 0.004396 -0.002711 -0.004433 -0.008509 6 C -0.000246 -0.000817 -0.000033 -0.000330 -0.008509 0.012412 7 H 0.000069 -0.000455 0.000433 -0.000185 0.000943 -0.001992 8 H 0.000513 -0.000321 -0.000372 0.000346 -0.004032 -0.005419 9 C 0.000100 0.001166 -0.001708 0.001230 0.012330 -0.004767 10 H -0.000054 -0.000392 -0.000172 0.000099 -0.002181 0.013034 11 H 0.000117 -0.000192 -0.000213 0.000028 -0.004712 -0.001434 12 C 0.000061 -0.000110 -0.000153 0.000087 0.002448 -0.006570 13 H -0.000036 -0.000357 0.000025 -0.000054 0.000870 0.003493 14 H 0.000046 0.000216 -0.000009 0.000026 -0.000571 -0.005579 15 C -0.000118 0.000039 -0.000117 -0.000618 0.001520 -0.000561 16 H -0.000051 -0.000477 -0.000035 -0.000172 0.002085 0.000160 17 H 0.000043 0.000634 0.000042 0.000048 -0.001441 -0.002162 18 H -0.000104 -0.000634 0.000190 -0.000655 0.001378 0.001311 19 O -0.000023 0.000178 -0.000411 0.000352 0.002064 0.000913 20 H 0.000012 -0.000050 0.000099 -0.000086 0.000205 -0.000451 21 O -0.000181 0.000323 0.000073 -0.000002 0.001720 0.010046 22 O 0.000016 -0.000149 -0.000031 -0.000004 0.000507 -0.002839 7 8 9 10 11 12 1 H 0.000069 0.000513 0.000100 -0.000054 0.000117 0.000061 2 C -0.000455 -0.000321 0.001166 -0.000392 -0.000192 -0.000110 3 H 0.000433 -0.000372 -0.001708 -0.000172 -0.000213 -0.000153 4 H -0.000185 0.000346 0.001230 0.000099 0.000028 0.000087 5 C 0.000943 -0.004032 0.012330 -0.002181 -0.004712 0.002448 6 C -0.001992 -0.005419 -0.004767 0.013034 -0.001434 -0.006570 7 H 0.000482 -0.003575 0.003751 -0.000177 0.000697 -0.000982 8 H -0.003575 0.013839 -0.004153 0.002443 0.003727 0.000921 9 C 0.003751 -0.004153 0.046623 -0.012882 -0.005098 -0.021638 10 H -0.000177 0.002443 -0.012882 0.008231 0.005543 -0.013886 11 H 0.000697 0.003727 -0.005098 0.005543 0.025530 -0.018102 12 C -0.000982 0.000921 -0.021638 -0.013886 -0.018102 0.014619 13 H 0.000565 0.002055 0.001529 0.000713 0.005710 -0.013000 14 H -0.001433 -0.001838 -0.016052 0.000781 -0.012257 0.036864 15 C 0.000851 0.000128 -0.000854 0.000173 -0.000021 -0.000929 16 H -0.000023 0.000124 -0.001231 -0.000102 -0.000319 -0.000104 17 H 0.000178 -0.000190 0.002742 -0.000245 -0.000393 0.000244 18 H 0.000195 -0.000034 -0.001976 -0.000106 -0.000377 -0.000104 19 O -0.000033 0.000809 -0.001881 -0.000266 0.000127 -0.000188 20 H -0.000065 -0.000198 0.000296 -0.000151 -0.000229 0.000255 21 O 0.000171 -0.005849 0.013251 -0.000697 0.000968 0.001229 22 O 0.000750 0.001803 -0.002945 -0.000330 -0.000314 -0.003943 13 14 15 16 17 18 1 H -0.000036 0.000046 -0.000118 -0.000051 0.000043 -0.000104 2 C -0.000357 0.000216 0.000039 -0.000477 0.000634 -0.000634 3 H 0.000025 -0.000009 -0.000117 -0.000035 0.000042 0.000190 4 H -0.000054 0.000026 -0.000618 -0.000172 0.000048 -0.000655 5 C 0.000870 -0.000571 0.001520 0.002085 -0.001441 0.001378 6 C 0.003493 -0.005579 -0.000561 0.000160 -0.002162 0.001311 7 H 0.000565 -0.001433 0.000851 -0.000023 0.000178 0.000195 8 H 0.002055 -0.001838 0.000128 0.000124 -0.000190 -0.000034 9 C 0.001529 -0.016052 -0.000854 -0.001231 0.002742 -0.001976 10 H 0.000713 0.000781 0.000173 -0.000102 -0.000245 -0.000106 11 H 0.005710 -0.012257 -0.000021 -0.000319 -0.000393 -0.000377 12 C -0.013000 0.036864 -0.000929 -0.000104 0.000244 -0.000104 13 H 0.021046 -0.008973 0.000482 0.000085 -0.000013 0.000071 14 H -0.008973 0.029195 -0.000358 -0.000089 0.000035 -0.000040 15 C 0.000482 -0.000358 0.000989 -0.000094 -0.000565 0.000234 16 H 0.000085 -0.000089 -0.000094 0.000098 -0.000092 0.000349 17 H -0.000013 0.000035 -0.000565 -0.000092 0.001483 -0.000705 18 H 0.000071 -0.000040 0.000234 0.000349 -0.000705 0.001339 19 O -0.000147 0.000146 -0.000424 -0.000206 0.000256 -0.000462 20 H 0.000102 -0.000139 0.000094 0.000051 0.000100 0.000155 21 O -0.011119 -0.019767 -0.000032 -0.000032 0.000072 0.000006 22 O 0.005542 0.010168 0.000035 0.000030 -0.000016 0.000002 19 20 21 22 1 H -0.000023 0.000012 -0.000181 0.000016 2 C 0.000178 -0.000050 0.000323 -0.000149 3 H -0.000411 0.000099 0.000073 -0.000031 4 H 0.000352 -0.000086 -0.000002 -0.000004 5 C 0.002064 0.000205 0.001720 0.000507 6 C 0.000913 -0.000451 0.010046 -0.002839 7 H -0.000033 -0.000065 0.000171 0.000750 8 H 0.000809 -0.000198 -0.005849 0.001803 9 C -0.001881 0.000296 0.013251 -0.002945 10 H -0.000266 -0.000151 -0.000697 -0.000330 11 H 0.000127 -0.000229 0.000968 -0.000314 12 C -0.000188 0.000255 0.001229 -0.003943 13 H -0.000147 0.000102 -0.011119 0.005542 14 H 0.000146 -0.000139 -0.019767 0.010168 15 C -0.000424 0.000094 -0.000032 0.000035 16 H -0.000206 0.000051 -0.000032 0.000030 17 H 0.000256 0.000100 0.000072 -0.000016 18 H -0.000462 0.000155 0.000006 0.000002 19 O -0.000669 -0.000005 -0.000133 -0.000009 20 H -0.000005 0.000043 -0.000009 0.000028 21 O -0.000133 -0.000009 0.437058 -0.147439 22 O -0.000009 0.000028 -0.147439 0.856490 Mulliken charges and spin densities: 1 2 1 H 0.227386 -0.000019 2 C -1.377932 0.000016 3 H 0.296012 -0.000030 4 H 0.259329 0.000011 5 C 2.172720 0.000529 6 C -0.681139 -0.000341 7 H 0.296498 0.000165 8 H 0.372281 0.000726 9 C -0.404963 0.007834 10 H 0.252667 -0.000621 11 H 0.243675 -0.001214 12 C -0.338034 -0.022979 13 H 0.236713 0.008589 14 H 0.277108 0.010375 15 C -1.380696 -0.000144 16 H 0.293878 -0.000043 17 H 0.311902 0.000053 18 H 0.202911 0.000035 19 O -0.894619 -0.000013 20 H 0.149357 0.000059 21 O -0.135058 0.279659 22 O -0.379995 0.717353 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.595206 -0.000022 5 C 2.172720 0.000529 6 C -0.012360 0.000550 9 C 0.091380 0.005999 12 C 0.175786 -0.004015 15 C -0.572005 -0.000099 19 O -0.745262 0.000045 21 O -0.135058 0.279659 22 O -0.379995 0.717353 Electronic spatial extent (au): = 1850.4302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8010 Y= 3.0547 Z= -1.3518 Tot= 3.7950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8754 YY= -55.0184 ZZ= -55.6964 XY= 3.5098 XZ= 1.9959 YZ= 3.0768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0120 YY= 4.8450 ZZ= 4.1670 XY= 3.5098 XZ= 1.9959 YZ= 3.0768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.7860 YYY= -2.3778 ZZZ= 5.4756 XYY= 5.6352 XXY= 18.2231 XXZ= -4.9189 XZZ= 9.9805 YZZ= 5.0510 YYZ= 2.8998 XYZ= -3.3028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1975.0216 YYYY= -331.9845 ZZZZ= -200.2130 XXXY= 40.8120 XXXZ= 10.6377 YYYX= -2.4328 YYYZ= -0.7224 ZZZX= -5.9767 ZZZY= 9.6237 XXYY= -357.6981 XXZZ= -342.5267 YYZZ= -93.3810 XXYZ= 12.2416 YYXZ= -5.3692 ZZXY= -12.2905 N-N= 4.782695358679D+02 E-N=-2.036330135475D+03 KE= 4.590181609297D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00079 -0.00028 -0.00026 2 C(13) -0.00001 -0.01215 -0.00434 -0.00405 3 H(1) 0.00000 0.00240 0.00086 0.00080 4 H(1) 0.00000 -0.00593 -0.00212 -0.00198 5 C(13) 0.00002 0.01728 0.00617 0.00577 6 C(13) -0.00008 -0.08922 -0.03184 -0.02976 7 H(1) 0.00002 0.10325 0.03684 0.03444 8 H(1) 0.00018 0.82162 0.29317 0.27406 9 C(13) -0.00097 -1.09236 -0.38978 -0.36437 10 H(1) -0.00011 -0.47966 -0.17116 -0.16000 11 H(1) -0.00039 -1.74393 -0.62228 -0.58171 12 C(13) -0.01035 -11.64036 -4.15357 -3.88280 13 H(1) 0.00434 19.41254 6.92688 6.47533 14 H(1) 0.00502 22.44644 8.00945 7.48733 15 C(13) 0.00002 0.02049 0.00731 0.00684 16 H(1) 0.00000 -0.00091 -0.00032 -0.00030 17 H(1) 0.00000 -0.01896 -0.00676 -0.00632 18 H(1) 0.00000 0.01593 0.00568 0.00531 19 O(17) 0.00001 -0.00380 -0.00136 -0.00127 20 H(1) 0.00000 0.00111 0.00040 0.00037 21 O(17) 0.03902 -23.65646 -8.44121 -7.89095 22 O(17) 0.03817 -23.14037 -8.25706 -7.71880 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001345 -0.000561 -0.000784 2 Atom 0.001324 -0.000664 -0.000660 3 Atom 0.001077 -0.000604 -0.000473 4 Atom 0.000842 -0.000415 -0.000427 5 Atom 0.002279 -0.001153 -0.001127 6 Atom 0.005482 -0.002644 -0.002837 7 Atom 0.003415 -0.002398 -0.001017 8 Atom 0.008020 -0.003661 -0.004359 9 Atom 0.004201 -0.000660 -0.003542 10 Atom 0.004447 -0.001516 -0.002932 11 Atom 0.001767 0.000420 -0.002186 12 Atom 0.001640 0.006918 -0.008559 13 Atom -0.001058 0.000162 0.000896 14 Atom -0.005716 0.014990 -0.009274 15 Atom 0.001095 -0.000444 -0.000650 16 Atom 0.000901 -0.000429 -0.000472 17 Atom 0.000939 -0.000264 -0.000675 18 Atom 0.000745 -0.000335 -0.000409 19 Atom 0.001621 -0.000912 -0.000709 20 Atom 0.001474 -0.000848 -0.000627 21 Atom -0.561626 -0.080822 0.642448 22 Atom -1.029172 -0.195842 1.225014 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000699 0.000105 0.000042 2 Atom 0.000270 0.000221 0.000027 3 Atom 0.000232 0.000512 0.000075 4 Atom 0.000144 0.000060 0.000008 5 Atom -0.000343 -0.000017 0.000031 6 Atom -0.001769 0.001628 -0.000855 7 Atom -0.000717 0.002608 -0.000360 8 Atom 0.002462 0.000808 0.000224 9 Atom -0.005832 0.000429 -0.000006 10 Atom -0.004759 -0.003357 0.002066 11 Atom -0.003393 0.000453 -0.000200 12 Atom -0.012328 0.002713 -0.007503 13 Atom -0.008202 0.007894 -0.010613 14 Atom -0.007605 -0.000484 -0.001717 15 Atom -0.000628 0.000156 -0.000076 16 Atom -0.000504 0.000415 -0.000147 17 Atom -0.000824 0.000019 -0.000010 18 Atom -0.000294 0.000037 -0.000011 19 Atom -0.000133 -0.000666 0.000057 20 Atom -0.000534 -0.000880 0.000211 21 Atom 0.409916 0.648544 0.981376 22 Atom 0.825205 1.185948 1.891357 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.426 -0.152 -0.142 0.1909 -0.6896 0.6986 1 H(1) Bbb -0.0008 -0.417 -0.149 -0.139 -0.2502 0.6540 0.7139 Bcc 0.0016 0.843 0.301 0.281 0.9492 0.3111 0.0477 Baa -0.0007 -0.094 -0.034 -0.031 -0.1462 0.9784 0.1463 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 -0.0869 -0.1600 0.9833 Bcc 0.0014 0.186 0.066 0.062 0.9854 0.1311 0.1084 Baa -0.0006 -0.341 -0.121 -0.114 0.0096 0.8987 -0.4386 3 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 -0.3134 0.4192 0.8521 Bcc 0.0013 0.674 0.240 0.225 0.9496 0.1293 0.2857 Baa -0.0004 -0.231 -0.082 -0.077 -0.0770 0.8787 -0.4711 4 H(1) Bbb -0.0004 -0.229 -0.082 -0.076 -0.0943 0.4640 0.8808 Bcc 0.0009 0.460 0.164 0.153 0.9926 0.1123 0.0472 Baa -0.0012 -0.161 -0.057 -0.054 0.0892 0.9223 -0.3760 5 C(13) Bbb -0.0011 -0.150 -0.053 -0.050 0.0424 0.3736 0.9266 Bcc 0.0023 0.310 0.111 0.104 0.9951 -0.0986 -0.0058 Baa -0.0036 -0.483 -0.172 -0.161 -0.0062 0.6598 0.7514 6 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.2852 0.7214 -0.6311 Bcc 0.0062 0.832 0.297 0.277 0.9584 -0.2104 0.1926 Baa -0.0025 -1.329 -0.474 -0.443 0.0612 0.9892 0.1335 7 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 -0.4280 -0.0949 0.8988 Bcc 0.0047 2.514 0.897 0.839 0.9017 -0.1121 0.4175 Baa -0.0044 -2.362 -0.843 -0.788 -0.0190 -0.2236 0.9745 8 H(1) Bbb -0.0041 -2.212 -0.789 -0.738 -0.2074 0.9543 0.2149 Bcc 0.0086 4.574 1.632 1.526 0.9781 0.1981 0.0645 Baa -0.0046 -0.617 -0.220 -0.206 0.5466 0.8089 -0.2168 9 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.0951 0.1972 0.9757 Bcc 0.0081 1.087 0.388 0.363 0.8320 -0.5539 0.0309 Baa -0.0044 -2.352 -0.839 -0.785 -0.0316 -0.6148 0.7881 10 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.5650 0.6394 0.5215 Bcc 0.0084 4.506 1.608 1.503 0.8245 -0.4618 -0.3272 Baa -0.0024 -1.304 -0.465 -0.435 0.5733 0.6437 -0.5069 11 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.2750 0.4315 0.8591 Bcc 0.0046 2.447 0.873 0.816 0.7718 -0.6319 0.0704 Baa -0.0122 -1.643 -0.586 -0.548 0.2887 0.5043 0.8138 12 C(13) Bbb -0.0067 -0.902 -0.322 -0.301 0.7571 0.4001 -0.5165 Bcc 0.0190 2.546 0.908 0.849 -0.5861 0.7653 -0.2663 Baa -0.0101 -5.414 -1.932 -1.806 0.1360 0.7611 0.6342 13 H(1) Bbb -0.0078 -4.167 -1.487 -1.390 0.8472 0.2424 -0.4727 Bcc 0.0180 9.581 3.419 3.196 0.5135 -0.6016 0.6118 Baa -0.0099 -5.298 -1.890 -1.767 0.4608 0.2002 0.8646 14 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 0.8320 0.2418 -0.4994 Bcc 0.0176 9.372 3.344 3.126 -0.3090 0.9495 -0.0552 Baa -0.0007 -0.092 -0.033 -0.031 0.1915 0.7107 0.6769 15 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 -0.2885 -0.6185 0.7309 Bcc 0.0013 0.179 0.064 0.060 0.9381 -0.3353 0.0866 Baa -0.0006 -0.321 -0.115 -0.107 0.1658 0.8722 0.4601 16 H(1) Bbb -0.0006 -0.312 -0.111 -0.104 -0.3658 -0.3789 0.8501 Bcc 0.0012 0.633 0.226 0.211 0.9158 -0.3092 0.2562 Baa -0.0007 -0.364 -0.130 -0.122 0.4529 0.8915 0.0074 17 H(1) Bbb -0.0007 -0.360 -0.129 -0.120 -0.0125 -0.0019 0.9999 Bcc 0.0014 0.725 0.259 0.242 0.8915 -0.4529 0.0103 Baa -0.0004 -0.220 -0.078 -0.073 0.1245 0.5912 0.7968 18 H(1) Bbb -0.0004 -0.218 -0.078 -0.073 0.2149 0.7679 -0.6034 Bcc 0.0008 0.438 0.156 0.146 0.9687 -0.2464 0.0315 Baa -0.0009 0.067 0.024 0.022 -0.0648 0.9011 -0.4287 19 O(17) Bbb -0.0009 0.063 0.023 0.021 0.2540 0.4303 0.8662 Bcc 0.0018 -0.131 -0.047 -0.044 0.9650 -0.0528 -0.2568 Baa -0.0010 -0.521 -0.186 -0.174 0.0021 0.8576 -0.5144 20 H(1) Bbb -0.0009 -0.501 -0.179 -0.167 0.3925 0.4724 0.7892 Bcc 0.0019 1.021 0.364 0.341 0.9198 -0.2035 -0.3356 Baa -0.8467 61.263 21.860 20.435 0.8754 0.1286 -0.4660 21 O(17) Bbb -0.7520 54.416 19.417 18.151 -0.3491 0.8350 -0.4253 Bcc 1.5987 -115.680 -41.277 -38.587 0.3344 0.5350 0.7759 Baa -1.5415 111.543 39.801 37.207 0.9393 -0.2574 -0.2267 22 O(17) Bbb -1.5056 108.941 38.873 36.339 0.0777 0.8035 -0.5903 Bcc 3.0471 -220.483 -78.674 -73.545 0.3341 0.5368 0.7747 --------------------------------------------------------------------------------- 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 -0.000848659 0.002848011 -0.000885223 2 6 0.001062521 0.001496186 0.000381921 3 1 0.000146539 0.000415710 0.003066975 4 1 0.002987434 0.000361429 -0.000760743 5 6 0.000081524 0.000003846 0.004734259 6 6 -0.000511529 0.000951422 0.000259351 7 1 -0.000322273 0.000032419 0.003117197 8 1 -0.001109479 0.002639223 -0.000688502 9 6 -0.000187763 -0.000441594 -0.000420443 10 1 -0.000067236 -0.000360701 -0.003237821 11 1 0.000760779 -0.003219455 0.000677787 12 6 0.001992390 -0.005505955 0.002258162 13 1 -0.000849318 0.000156889 0.002899060 14 1 -0.002192033 -0.002240679 -0.000874796 15 6 0.000897081 -0.001326457 0.000117647 16 1 0.000226456 -0.000967388 0.003108663 17 1 -0.000823913 -0.002818572 -0.000852180 18 1 0.003085962 -0.000440977 -0.000590192 19 8 0.003592358 0.007452000 -0.004582721 20 1 -0.002661303 -0.006562885 -0.004774437 21 8 0.014476115 0.003074200 -0.008296250 22 8 -0.019735652 0.004453329 0.005342285 ------------------------------------------------------------------- Cartesian Forces: Max 0.019735652 RMS 0.004039202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020874838 RMS 0.003127993 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 0.00279 0.00290 0.00352 0.00482 Eigenvalues --- 0.00837 0.01125 0.03181 0.03485 0.04276 Eigenvalues --- 0.04708 0.04797 0.05286 0.05386 0.05430 Eigenvalues --- 0.05556 0.05568 0.05668 0.05672 0.06815 Eigenvalues --- 0.08498 0.08798 0.11381 0.12294 0.12545 Eigenvalues --- 0.13578 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16365 Eigenvalues --- 0.21934 0.21991 0.21997 0.25000 0.27770 Eigenvalues --- 0.28800 0.28879 0.29301 0.30227 0.33821 Eigenvalues --- 0.33945 0.33987 0.34089 0.34155 0.34206 Eigenvalues --- 0.34262 0.34305 0.34340 0.34344 0.34359 Eigenvalues --- 0.34360 0.36392 0.39202 0.54174 0.61311 RFO step: Lambda=-2.68089337D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02679077 RMS(Int)= 0.00006011 Iteration 2 RMS(Cart)= 0.00009225 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06760 -0.00306 0.00000 -0.00885 -0.00885 2.05875 R2 2.06891 -0.00306 0.00000 -0.00885 -0.00885 2.06005 R3 2.06729 -0.00307 0.00000 -0.00888 -0.00888 2.05842 R4 2.89379 -0.00634 0.00000 -0.02145 -0.02145 2.87234 R5 2.92643 -0.00771 0.00000 -0.02750 -0.02750 2.89893 R6 2.90421 -0.00673 0.00000 -0.02314 -0.02314 2.88107 R7 2.72652 -0.00944 0.00000 -0.02393 -0.02393 2.70259 R8 2.07633 -0.00313 0.00000 -0.00917 -0.00917 2.06716 R9 2.06983 -0.00294 0.00000 -0.00853 -0.00853 2.06130 R10 2.90256 -0.00697 0.00000 -0.02390 -0.02390 2.87867 R11 2.07423 -0.00323 0.00000 -0.00945 -0.00945 2.06478 R12 2.07352 -0.00335 0.00000 -0.00977 -0.00977 2.06374 R13 2.87512 -0.00640 0.00000 -0.02098 -0.02098 2.85414 R14 2.06818 -0.00297 0.00000 -0.00859 -0.00859 2.05959 R15 2.06726 -0.00322 0.00000 -0.00930 -0.00930 2.05796 R16 2.76773 -0.00945 0.00000 -0.02579 -0.02579 2.74194 R17 2.07070 -0.00318 0.00000 -0.00925 -0.00925 2.06145 R18 2.07180 -0.00296 0.00000 -0.00863 -0.00863 2.06317 R19 2.06753 -0.00313 0.00000 -0.00904 -0.00904 2.05849 R20 1.82573 -0.00847 0.00000 -0.01556 -0.01556 1.81017 R21 2.49918 -0.02087 0.00000 -0.03390 -0.03390 2.46528 A1 1.89549 0.00047 0.00000 0.00233 0.00232 1.89781 A2 1.88857 0.00052 0.00000 0.00414 0.00414 1.89271 A3 1.92434 -0.00044 0.00000 -0.00254 -0.00255 1.92179 A4 1.89669 0.00044 0.00000 0.00235 0.00234 1.89903 A5 1.93546 -0.00057 0.00000 -0.00399 -0.00400 1.93146 A6 1.92229 -0.00036 0.00000 -0.00195 -0.00196 1.92034 A7 1.90891 -0.00020 0.00000 -0.00205 -0.00205 1.90685 A8 1.92629 0.00021 0.00000 0.00089 0.00087 1.92716 A9 1.82587 0.00040 0.00000 0.00726 0.00725 1.83312 A10 1.96134 -0.00035 0.00000 -0.00576 -0.00576 1.95558 A11 1.92259 0.00008 0.00000 0.00048 0.00048 1.92306 A12 1.91410 -0.00009 0.00000 0.00011 0.00009 1.91419 A13 1.89052 0.00072 0.00000 0.00145 0.00143 1.89195 A14 1.87592 0.00075 0.00000 0.00276 0.00276 1.87868 A15 2.02273 -0.00265 0.00000 -0.01337 -0.01338 2.00934 A16 1.86652 -0.00029 0.00000 0.00387 0.00385 1.87037 A17 1.90037 0.00079 0.00000 0.00251 0.00248 1.90285 A18 1.90178 0.00083 0.00000 0.00402 0.00402 1.90580 A19 1.93164 0.00031 0.00000 -0.00033 -0.00033 1.93131 A20 1.93481 0.00020 0.00000 -0.00090 -0.00089 1.93392 A21 1.98085 -0.00173 0.00000 -0.00906 -0.00907 1.97179 A22 1.86523 -0.00008 0.00000 0.00431 0.00430 1.86953 A23 1.88869 0.00067 0.00000 0.00309 0.00308 1.89177 A24 1.85741 0.00074 0.00000 0.00386 0.00385 1.86126 A25 1.96828 -0.00032 0.00000 -0.00373 -0.00374 1.96455 A26 1.96109 -0.00012 0.00000 -0.00139 -0.00139 1.95971 A27 1.88665 -0.00089 0.00000 -0.00447 -0.00448 1.88217 A28 1.90997 0.00030 0.00000 0.00379 0.00378 1.91375 A29 1.86807 0.00052 0.00000 0.00230 0.00228 1.87035 A30 1.86430 0.00056 0.00000 0.00398 0.00397 1.86828 A31 1.94015 -0.00073 0.00000 -0.00445 -0.00445 1.93570 A32 1.95175 -0.00081 0.00000 -0.00523 -0.00524 1.94650 A33 1.91798 -0.00041 0.00000 -0.00230 -0.00231 1.91568 A34 1.87961 0.00078 0.00000 0.00434 0.00432 1.88393 A35 1.89127 0.00065 0.00000 0.00453 0.00452 1.89579 A36 1.88094 0.00062 0.00000 0.00376 0.00376 1.88469 A37 1.90865 -0.00196 0.00000 -0.01203 -0.01203 1.89662 A38 1.94798 -0.00363 0.00000 -0.01435 -0.01435 1.93363 D1 1.03255 0.00014 0.00000 0.00180 0.00180 1.03435 D2 -3.08425 -0.00030 0.00000 -0.00628 -0.00628 -3.09053 D3 -1.02658 -0.00008 0.00000 -0.00167 -0.00166 -1.02824 D4 -1.06747 0.00022 0.00000 0.00315 0.00315 -1.06432 D5 1.09891 -0.00021 0.00000 -0.00492 -0.00493 1.09398 D6 -3.12661 0.00000 0.00000 -0.00031 -0.00031 -3.12691 D7 3.11553 0.00027 0.00000 0.00409 0.00409 3.11962 D8 -1.00127 -0.00016 0.00000 -0.00399 -0.00399 -1.00526 D9 1.05640 0.00006 0.00000 0.00062 0.00063 1.05703 D10 1.06211 0.00001 0.00000 -0.00839 -0.00838 1.05373 D11 -0.94890 -0.00040 0.00000 -0.01505 -0.01504 -0.96395 D12 -3.08022 -0.00026 0.00000 -0.01336 -0.01336 -3.09357 D13 -1.08358 0.00012 0.00000 -0.00411 -0.00411 -1.08769 D14 -3.09459 -0.00028 0.00000 -0.01077 -0.01077 -3.10537 D15 1.05728 -0.00014 0.00000 -0.00908 -0.00909 1.04819 D16 3.05972 0.00042 0.00000 -0.00056 -0.00057 3.05915 D17 1.04870 0.00001 0.00000 -0.00723 -0.00723 1.04147 D18 -1.08261 0.00015 0.00000 -0.00554 -0.00554 -1.08815 D19 -1.12339 0.00022 0.00000 -0.00116 -0.00116 -1.12455 D20 3.05832 0.00029 0.00000 -0.00005 -0.00005 3.05827 D21 0.97021 0.00030 0.00000 0.00014 0.00013 0.97034 D22 1.01249 -0.00013 0.00000 -0.00719 -0.00719 1.00530 D23 -1.08898 -0.00006 0.00000 -0.00607 -0.00608 -1.09506 D24 3.10609 -0.00005 0.00000 -0.00589 -0.00589 3.10020 D25 -3.12602 -0.00032 0.00000 -0.01048 -0.01048 -3.13650 D26 1.05569 -0.00026 0.00000 -0.00937 -0.00937 1.04632 D27 -1.03242 -0.00025 0.00000 -0.00918 -0.00918 -1.04160 D28 -2.97373 -0.00006 0.00000 0.00407 0.00407 -2.96966 D29 1.25968 -0.00008 0.00000 0.00224 0.00224 1.26192 D30 -0.90775 0.00036 0.00000 0.00913 0.00913 -0.89862 D31 1.01037 0.00014 0.00000 0.00171 0.00170 1.01207 D32 -1.05619 -0.00009 0.00000 -0.00287 -0.00286 -1.05905 D33 3.13779 0.00001 0.00000 -0.00098 -0.00098 3.13681 D34 -3.13716 -0.00018 0.00000 -0.00392 -0.00393 -3.14109 D35 1.07947 -0.00040 0.00000 -0.00850 -0.00850 1.07097 D36 -1.00974 -0.00031 0.00000 -0.00661 -0.00662 -1.01635 D37 -1.10717 0.00037 0.00000 0.00429 0.00429 -1.10287 D38 3.10946 0.00014 0.00000 -0.00028 -0.00027 3.10919 D39 1.02025 0.00023 0.00000 0.00160 0.00161 1.02186 D40 0.90019 -0.00008 0.00000 -0.00259 -0.00258 0.89760 D41 3.06887 -0.00002 0.00000 -0.00154 -0.00154 3.06733 D42 -1.16150 0.00004 0.00000 -0.00030 -0.00031 -1.16181 D43 3.05135 -0.00036 0.00000 -0.00689 -0.00689 3.04446 D44 -1.06315 -0.00030 0.00000 -0.00584 -0.00585 -1.06900 D45 0.98966 -0.00024 0.00000 -0.00460 -0.00461 0.98504 D46 -1.23257 0.00023 0.00000 0.00147 0.00149 -1.23108 D47 0.93612 0.00028 0.00000 0.00252 0.00253 0.93864 D48 2.98893 0.00034 0.00000 0.00376 0.00376 2.99269 D49 3.08866 -0.00014 0.00000 -0.00567 -0.00567 3.08299 D50 0.96392 0.00044 0.00000 -0.00002 -0.00001 0.96391 D51 -1.08049 -0.00045 0.00000 -0.00753 -0.00755 -1.08804 Item Value Threshold Converged? Maximum Force 0.020875 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.110822 0.001800 NO RMS Displacement 0.026760 0.001200 NO Predicted change in Energy=-1.352764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.045973 -2.254396 -0.222627 2 6 0 -2.487951 -1.324887 -0.579779 3 1 0 -2.442321 -1.311234 -1.668870 4 1 0 -3.532438 -1.299252 -0.271734 5 6 0 -1.743938 -0.134563 0.003226 6 6 0 -0.269735 -0.205113 -0.415164 7 1 0 -0.218975 -0.174991 -1.507463 8 1 0 0.116786 -1.175735 -0.101587 9 6 0 0.617453 0.894796 0.153707 10 1 0 0.586819 0.888435 1.245893 11 1 0 0.272572 1.878548 -0.171779 12 6 0 2.058245 0.775134 -0.283271 13 1 0 2.160698 0.677284 -1.363911 14 1 0 2.666873 1.606905 0.068454 15 6 0 -2.401171 1.169692 -0.434227 16 1 0 -2.327016 1.299691 -1.514786 17 1 0 -1.932682 2.033580 0.041383 18 1 0 -3.454375 1.162711 -0.156201 19 8 0 -1.862095 -0.281474 1.420894 20 1 0 -1.545556 0.519803 1.839621 21 8 0 2.603821 -0.431604 0.309566 22 8 0 3.830235 -0.629532 -0.088721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089444 0.000000 3 H 1.771515 1.090132 0.000000 4 H 1.767566 1.089267 1.772142 0.000000 5 C 2.153120 1.519975 2.160602 2.151939 0.000000 6 C 2.718759 2.490276 2.741425 3.444262 1.534047 7 H 3.051663 2.707603 2.502073 3.710799 2.146934 8 H 2.419852 2.652464 3.003958 3.655276 2.134787 9 C 4.141603 3.886969 4.189340 4.713432 2.580385 10 H 4.354944 4.205483 4.744479 4.904840 2.832521 11 H 4.739142 4.248406 4.448218 4.958479 2.854743 12 C 5.101602 5.016563 5.150526 5.963133 3.919978 13 H 5.252938 5.121864 5.023443 6.124650 4.215962 14 H 6.099614 5.965553 6.134957 6.855140 4.742596 15 C 3.448959 2.500329 2.771468 2.720635 1.524599 16 H 3.792123 2.790798 2.618009 3.122936 2.168277 17 H 4.297589 3.460270 3.791106 3.710126 2.176677 18 H 3.696570 2.702136 3.071291 2.465909 2.152657 19 O 2.574372 2.341602 3.308128 2.586679 1.430150 20 H 3.492773 3.185041 4.057881 3.422643 1.959566 21 O 5.022587 5.245477 5.491038 6.224500 4.368647 22 O 6.098191 6.375275 6.504348 7.395335 5.596861 6 7 8 9 10 6 C 0.000000 7 H 1.093893 0.000000 8 H 1.090795 1.758041 0.000000 9 C 1.523324 2.145586 2.145446 0.000000 10 H 2.165328 3.059599 2.509469 1.092635 0.000000 11 H 2.166790 2.498538 3.059059 1.092086 1.757518 12 C 2.529382 2.754472 2.758290 1.510348 2.125153 13 H 2.754224 2.531762 3.033928 2.175334 3.054956 14 H 3.484389 3.739891 3.778220 2.171288 2.495834 15 C 2.536429 2.778847 3.457135 3.087608 3.439476 16 H 2.775970 2.572660 3.754601 3.408476 4.034962 17 H 2.825876 3.195857 3.810572 2.795109 3.018293 18 H 3.475620 3.752755 4.269016 4.092384 4.286298 19 O 2.431574 3.359533 2.652098 3.022836 2.719650 20 H 2.690219 3.666814 3.067004 2.767948 2.243976 21 O 2.972180 3.366841 2.628330 2.393592 2.586021 22 O 4.134786 4.314572 3.753426 3.564311 3.821670 11 12 13 14 15 11 H 0.000000 12 C 2.102042 0.000000 13 H 2.535593 1.089888 0.000000 14 H 2.421606 1.089028 1.781033 0.000000 15 C 2.778536 4.479382 4.681605 5.111645 0.000000 16 H 2.982718 4.585009 4.533181 5.247853 1.090874 17 H 2.220950 4.197212 4.535433 4.619382 1.091783 18 H 3.795102 5.527689 5.763961 6.141454 1.089305 19 O 3.429156 4.403370 4.985702 5.089855 2.416188 20 H 3.032740 4.190376 4.901401 4.697168 2.514920 21 O 3.317109 1.450974 2.055849 2.053687 5.307289 22 O 4.353657 2.269556 2.474112 2.525820 6.495152 16 17 18 19 20 16 H 0.000000 17 H 1.765150 0.000000 18 H 1.770721 1.764370 0.000000 19 O 3.366668 2.695832 2.666131 0.000000 20 H 3.531424 2.382236 2.835530 0.957901 0.000000 21 O 5.535232 5.170001 6.281760 4.604562 4.523668 22 O 6.608124 6.349827 7.502148 5.899382 5.825684 21 22 21 O 0.000000 22 O 1.304569 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044921 -2.252035 -0.218050 2 6 0 -2.484678 -1.322160 -0.576985 3 1 0 -2.439187 -1.310790 -1.666109 4 1 0 -3.529050 -1.293352 -0.268832 5 6 0 -1.737658 -0.132502 0.003530 6 6 0 -0.263699 -0.207499 -0.414945 7 1 0 -0.213039 -0.179678 -1.507310 8 1 0 0.120493 -1.178437 -0.099494 9 6 0 0.626272 0.891365 0.151594 10 1 0 0.595796 0.887257 1.243796 11 1 0 0.283751 1.875309 -0.175799 12 6 0 2.066697 0.767303 -0.285366 13 1 0 2.168737 0.667048 -1.365825 14 1 0 2.677417 1.598280 0.064606 15 6 0 -2.391763 1.172485 -0.436421 16 1 0 -2.317462 1.300147 -1.517248 17 1 0 -1.921084 2.036168 0.037394 18 1 0 -3.444937 1.168638 -0.158219 19 8 0 -1.855949 -0.276298 1.421507 20 1 0 -1.537381 0.525034 1.838587 21 8 0 2.609409 -0.439585 0.309791 22 8 0 3.835271 -0.641310 -0.088290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4091770 0.6733003 0.6451301 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.0878266694 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.0734276782 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000939 -0.000072 0.000726 Ang= 0.14 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) = -462.044345157 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 -0.000087655 -0.000124856 -0.000100603 2 6 -0.000486464 -0.000114681 -0.000368489 3 1 -0.000116593 -0.000150356 0.000020561 4 1 -0.000130216 -0.000278378 -0.000133251 5 6 -0.000591798 -0.001208708 0.002013453 6 6 0.000212809 0.000216848 -0.000321640 7 1 0.000199594 -0.000155730 0.000021480 8 1 0.000084307 -0.000070370 -0.000173312 9 6 0.000163034 0.001069860 -0.000812946 10 1 0.000106526 0.000086130 0.000034499 11 1 -0.000066406 -0.000193350 0.000162452 12 6 -0.000387939 -0.002214467 0.002340835 13 1 -0.000094853 0.000249917 -0.000113585 14 1 0.000242192 0.000141761 -0.000206703 15 6 -0.000530638 0.000524501 -0.000492398 16 1 -0.000062631 0.000207199 0.000059237 17 1 -0.000399344 0.000057212 -0.000057147 18 1 -0.000034167 0.000207775 -0.000100563 19 8 0.000586146 0.001010495 -0.000980449 20 1 -0.000441273 -0.000453310 0.000661347 21 8 0.004824343 0.002248069 -0.003451214 22 8 -0.002988975 -0.001055564 0.001998436 ------------------------------------------------------------------- Cartesian Forces: Max 0.004824343 RMS 0.001086485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554464 RMS 0.000732959 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.35D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 5.0454D-01 2.8748D-01 Trust test= 9.37D-01 RLast= 9.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00278 0.00290 0.00352 0.00482 Eigenvalues --- 0.00837 0.01124 0.03257 0.03539 0.04319 Eigenvalues --- 0.04748 0.04827 0.05327 0.05438 0.05456 Eigenvalues --- 0.05589 0.05606 0.05689 0.05714 0.06736 Eigenvalues --- 0.08404 0.08665 0.11344 0.12224 0.12451 Eigenvalues --- 0.13548 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16090 0.16225 0.16345 Eigenvalues --- 0.21876 0.21973 0.22280 0.24719 0.28070 Eigenvalues --- 0.28835 0.29156 0.29914 0.32118 0.33846 Eigenvalues --- 0.33956 0.34017 0.34096 0.34169 0.34226 Eigenvalues --- 0.34272 0.34316 0.34342 0.34347 0.34359 Eigenvalues --- 0.35532 0.36528 0.39202 0.53471 0.57097 RFO step: Lambda=-2.13991106D-04 EMin= 2.30435160D-03 Quartic linear search produced a step of -0.06326. Iteration 1 RMS(Cart)= 0.01429538 RMS(Int)= 0.00010117 Iteration 2 RMS(Cart)= 0.00012555 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05875 0.00004 0.00056 -0.00118 -0.00062 2.05813 R2 2.06005 -0.00003 0.00056 -0.00136 -0.00080 2.05925 R3 2.05842 0.00008 0.00056 -0.00107 -0.00051 2.05791 R4 2.87234 0.00115 0.00136 0.00055 0.00191 2.87424 R5 2.89893 0.00233 0.00174 0.00386 0.00560 2.90452 R6 2.88107 0.00146 0.00146 0.00139 0.00286 2.88393 R7 2.70259 -0.00039 0.00151 -0.00438 -0.00287 2.69973 R8 2.06716 -0.00002 0.00058 -0.00138 -0.00079 2.06636 R9 2.06130 0.00004 0.00054 -0.00112 -0.00058 2.06072 R10 2.87867 0.00127 0.00151 0.00064 0.00215 2.88082 R11 2.06478 0.00003 0.00060 -0.00128 -0.00069 2.06409 R12 2.06374 -0.00020 0.00062 -0.00197 -0.00135 2.06239 R13 2.85414 0.00141 0.00133 0.00131 0.00264 2.85678 R14 2.05959 0.00008 0.00054 -0.00102 -0.00048 2.05911 R15 2.05796 0.00018 0.00059 -0.00087 -0.00028 2.05769 R16 2.74194 -0.00090 0.00163 -0.00604 -0.00441 2.73754 R17 2.06145 -0.00004 0.00058 -0.00145 -0.00086 2.06059 R18 2.06317 -0.00015 0.00055 -0.00167 -0.00112 2.06205 R19 2.05849 0.00001 0.00057 -0.00129 -0.00072 2.05777 R20 1.81017 -0.00024 0.00098 -0.00265 -0.00166 1.80851 R21 2.46528 -0.00326 0.00214 -0.00985 -0.00770 2.45757 A1 1.89781 -0.00019 -0.00015 -0.00108 -0.00122 1.89659 A2 1.89271 -0.00025 -0.00026 -0.00070 -0.00096 1.89175 A3 1.92179 0.00014 0.00016 0.00035 0.00051 1.92230 A4 1.89903 -0.00027 -0.00015 -0.00108 -0.00122 1.89780 A5 1.93146 0.00015 0.00025 0.00022 0.00047 1.93193 A6 1.92034 0.00040 0.00012 0.00222 0.00234 1.92268 A7 1.90685 -0.00016 0.00013 -0.00222 -0.00208 1.90477 A8 1.92716 -0.00039 -0.00006 -0.00395 -0.00400 1.92316 A9 1.83312 0.00016 -0.00046 0.00116 0.00071 1.83383 A10 1.95558 0.00043 0.00036 0.00199 0.00234 1.95792 A11 1.92306 0.00000 -0.00003 0.00223 0.00220 1.92526 A12 1.91419 -0.00005 -0.00001 0.00070 0.00069 1.91488 A13 1.89195 -0.00042 -0.00009 0.00057 0.00047 1.89242 A14 1.87868 -0.00060 -0.00017 -0.00218 -0.00235 1.87633 A15 2.00934 0.00192 0.00085 0.00746 0.00830 2.01764 A16 1.87037 0.00017 -0.00024 -0.00306 -0.00331 1.86707 A17 1.90285 -0.00060 -0.00016 -0.00116 -0.00134 1.90152 A18 1.90580 -0.00057 -0.00025 -0.00231 -0.00257 1.90323 A19 1.93131 -0.00004 0.00002 -0.00034 -0.00032 1.93099 A20 1.93392 -0.00025 0.00006 -0.00078 -0.00073 1.93319 A21 1.97179 0.00056 0.00057 0.00145 0.00203 1.97381 A22 1.86953 0.00004 -0.00027 -0.00049 -0.00076 1.86877 A23 1.89177 -0.00035 -0.00019 -0.00204 -0.00223 1.88954 A24 1.86126 0.00001 -0.00024 0.00214 0.00190 1.86316 A25 1.96455 -0.00057 0.00024 -0.00406 -0.00383 1.96071 A26 1.95971 -0.00007 0.00009 0.00003 0.00010 1.95981 A27 1.88217 0.00160 0.00028 0.00730 0.00758 1.88975 A28 1.91375 0.00002 -0.00024 -0.00277 -0.00301 1.91074 A29 1.87035 -0.00036 -0.00014 0.00044 0.00030 1.87066 A30 1.86828 -0.00061 -0.00025 -0.00051 -0.00078 1.86750 A31 1.93570 0.00021 0.00028 0.00080 0.00108 1.93678 A32 1.94650 0.00035 0.00033 0.00133 0.00166 1.94816 A33 1.91568 0.00019 0.00015 0.00048 0.00063 1.91630 A34 1.88393 -0.00024 -0.00027 -0.00020 -0.00048 1.88345 A35 1.89579 -0.00021 -0.00029 -0.00066 -0.00094 1.89485 A36 1.88469 -0.00034 -0.00024 -0.00188 -0.00212 1.88257 A37 1.89662 0.00156 0.00076 0.00731 0.00807 1.90469 A38 1.93363 0.00455 0.00091 0.01495 0.01586 1.94949 D1 1.03435 -0.00009 -0.00011 -0.00255 -0.00266 1.03169 D2 -3.09053 0.00008 0.00040 -0.00419 -0.00379 -3.09432 D3 -1.02824 -0.00009 0.00011 -0.00469 -0.00459 -1.03283 D4 -1.06432 -0.00004 -0.00020 -0.00157 -0.00177 -1.06609 D5 1.09398 0.00012 0.00031 -0.00321 -0.00290 1.09109 D6 -3.12691 -0.00005 0.00002 -0.00372 -0.00370 -3.13061 D7 3.11962 -0.00007 -0.00026 -0.00181 -0.00207 3.11755 D8 -1.00526 0.00010 0.00025 -0.00345 -0.00319 -1.00845 D9 1.05703 -0.00007 -0.00004 -0.00395 -0.00399 1.05304 D10 1.05373 -0.00031 0.00053 -0.00328 -0.00275 1.05098 D11 -0.96395 0.00002 0.00095 0.00115 0.00210 -0.96184 D12 -3.09357 -0.00009 0.00084 0.00080 0.00165 -3.09193 D13 -1.08769 0.00002 0.00026 0.00197 0.00223 -1.08546 D14 -3.10537 0.00035 0.00068 0.00640 0.00709 -3.09828 D15 1.04819 0.00024 0.00057 0.00604 0.00663 1.05482 D16 3.05915 -0.00021 0.00004 -0.00189 -0.00186 3.05729 D17 1.04147 0.00012 0.00046 0.00254 0.00299 1.04446 D18 -1.08815 0.00001 0.00035 0.00218 0.00253 -1.08562 D19 -1.12455 0.00001 0.00007 -0.01904 -0.01896 -1.14351 D20 3.05827 -0.00007 0.00000 -0.02022 -0.02021 3.03805 D21 0.97034 0.00000 -0.00001 -0.01903 -0.01904 0.95130 D22 1.00530 -0.00018 0.00045 -0.02331 -0.02285 0.98245 D23 -1.09506 -0.00026 0.00038 -0.02449 -0.02411 -1.11917 D24 3.10020 -0.00019 0.00037 -0.02330 -0.02293 3.07727 D25 -3.13650 0.00008 0.00066 -0.01860 -0.01793 3.12876 D26 1.04632 0.00000 0.00059 -0.01978 -0.01919 1.02714 D27 -1.04160 0.00007 0.00058 -0.01859 -0.01801 -1.05961 D28 -2.96966 0.00022 -0.00026 0.01183 0.01157 -2.95809 D29 1.26192 0.00032 -0.00014 0.01268 0.01254 1.27446 D30 -0.89862 -0.00018 -0.00058 0.00819 0.00761 -0.89101 D31 1.01207 -0.00012 -0.00011 -0.01401 -0.01411 0.99796 D32 -1.05905 0.00001 0.00018 -0.01268 -0.01250 -1.07156 D33 3.13681 -0.00021 0.00006 -0.01587 -0.01581 3.12100 D34 -3.14109 0.00021 0.00025 -0.00894 -0.00869 3.13341 D35 1.07097 0.00034 0.00054 -0.00762 -0.00708 1.06389 D36 -1.01635 0.00012 0.00042 -0.01080 -0.01038 -1.02674 D37 -1.10287 -0.00025 -0.00027 -0.01456 -0.01483 -1.11770 D38 3.10919 -0.00012 0.00002 -0.01324 -0.01322 3.09597 D39 1.02186 -0.00033 -0.00010 -0.01642 -0.01652 1.00534 D40 0.89760 0.00022 0.00016 0.00139 0.00155 0.89915 D41 3.06733 -0.00026 0.00010 -0.00545 -0.00535 3.06198 D42 -1.16181 -0.00003 0.00002 -0.00146 -0.00143 -1.16324 D43 3.04446 0.00030 0.00044 0.00046 0.00089 3.04535 D44 -1.06900 -0.00018 0.00037 -0.00638 -0.00601 -1.07501 D45 0.98504 0.00004 0.00029 -0.00239 -0.00209 0.98295 D46 -1.23108 0.00018 -0.00009 -0.00001 -0.00011 -1.23120 D47 0.93864 -0.00030 -0.00016 -0.00685 -0.00701 0.93163 D48 2.99269 -0.00007 -0.00024 -0.00286 -0.00309 2.98960 D49 3.08299 -0.00017 0.00036 -0.00454 -0.00418 3.07881 D50 0.96391 -0.00018 0.00000 -0.00403 -0.00403 0.95988 D51 -1.08804 0.00029 0.00048 -0.00077 -0.00029 -1.08833 Item Value Threshold Converged? Maximum Force 0.004554 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.068551 0.001800 NO RMS Displacement 0.014275 0.001200 NO Predicted change in Energy=-1.128936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.035599 -2.253165 -0.228654 2 6 0 -2.485124 -1.325082 -0.579031 3 1 0 -2.444208 -1.307019 -1.667823 4 1 0 -3.528620 -1.309893 -0.267898 5 6 0 -1.746107 -0.131558 0.006415 6 6 0 -0.270336 -0.194886 -0.418420 7 1 0 -0.223394 -0.164294 -1.510456 8 1 0 0.118375 -1.165979 -0.110121 9 6 0 0.625432 0.901685 0.146486 10 1 0 0.592595 0.901273 1.238264 11 1 0 0.287809 1.885544 -0.183850 12 6 0 2.068463 0.768981 -0.284114 13 1 0 2.170622 0.665645 -1.364015 14 1 0 2.680464 1.601064 0.060497 15 6 0 -2.415974 1.168420 -0.429873 16 1 0 -2.328587 1.309880 -1.507540 17 1 0 -1.968957 2.035104 0.059750 18 1 0 -3.472632 1.144823 -0.167824 19 8 0 -1.861332 -0.281446 1.422483 20 1 0 -1.559797 0.520799 1.848356 21 8 0 2.612326 -0.433052 0.314128 22 8 0 3.833855 -0.653044 -0.074135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089116 0.000000 3 H 1.770130 1.089710 0.000000 4 H 1.766470 1.088999 1.770804 0.000000 5 C 2.154131 1.520984 2.161510 2.154315 0.000000 6 C 2.718212 2.491671 2.742913 3.447073 1.537008 7 H 3.048029 2.707472 2.502519 3.712259 2.149563 8 H 2.415704 2.650169 3.002193 3.653242 2.135392 9 C 4.144260 3.893639 4.194375 4.724293 2.590638 10 H 4.360015 4.210887 4.748060 4.913471 2.837908 11 H 4.746487 4.260686 4.456294 4.978254 2.870839 12 C 5.097035 5.020680 5.156417 5.970705 3.930181 13 H 5.244120 5.123979 5.027958 6.130708 4.225444 14 H 6.097535 5.971149 6.140546 6.865438 4.753886 15 C 3.448539 2.498916 2.767872 2.721443 1.526111 16 H 3.796930 2.798152 2.624351 3.136877 2.170043 17 H 4.298473 3.459092 3.792118 3.705253 2.178746 18 H 3.689863 2.691597 3.052734 2.457392 2.154159 19 O 2.577654 2.341869 3.307799 2.587458 1.428633 20 H 3.497890 3.186803 4.060372 3.421436 1.962913 21 O 5.021018 5.251423 5.500953 6.230475 4.379671 22 O 6.085619 6.374641 6.510116 7.394257 5.604856 6 7 8 9 10 6 C 0.000000 7 H 1.093472 0.000000 8 H 1.090489 1.755310 0.000000 9 C 1.524463 2.145291 2.144339 0.000000 10 H 2.165829 3.058877 2.513277 1.092272 0.000000 11 H 2.166734 2.494603 3.057112 1.091370 1.756158 12 C 2.533192 2.761798 2.752669 1.511742 2.124457 13 H 2.755529 2.538022 3.023047 2.173692 3.052465 14 H 3.487408 3.743897 3.774909 2.172482 2.497206 15 C 2.542145 2.784097 3.460431 3.107007 3.450440 16 H 2.772526 2.570027 3.751037 3.410081 4.029852 17 H 2.843733 3.217125 3.825277 2.832493 3.039082 18 H 3.480276 3.751533 4.270652 4.117285 4.308419 19 O 2.434684 3.361353 2.655281 3.035122 2.730297 20 H 2.704291 3.679258 3.081739 2.795829 2.269309 21 O 2.983804 3.382697 2.633811 2.399453 2.591093 22 O 4.144011 4.331647 3.750892 3.572091 3.826755 11 12 13 14 15 11 H 0.000000 12 C 2.104161 0.000000 13 H 2.534941 1.089634 0.000000 14 H 2.421865 1.088881 1.778814 0.000000 15 C 2.808067 4.504551 4.707682 5.138222 0.000000 16 H 2.988156 4.596020 4.547364 5.256816 1.090419 17 H 2.274798 4.245242 4.586790 4.669637 1.091190 18 H 3.832733 5.555045 5.788506 6.174211 1.088923 19 O 3.448907 4.411254 4.991814 5.101643 2.416808 20 H 3.066926 4.215838 4.925071 4.726862 2.518488 21 O 3.320730 1.448642 2.053875 2.051000 5.329357 22 O 4.362443 2.276588 2.483763 2.535634 6.519559 16 17 18 19 20 16 H 0.000000 17 H 1.763996 0.000000 18 H 1.769441 1.762223 0.000000 19 O 3.366850 2.689801 2.675744 0.000000 20 H 3.532099 2.379000 2.848390 0.957021 0.000000 21 O 5.546973 5.210054 6.304656 4.611404 4.546459 22 O 6.624456 6.396616 7.525016 5.900264 5.845114 21 22 21 O 0.000000 22 O 1.300492 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.029488 -2.254419 -0.233503 2 6 0 -2.479931 -1.325780 -0.581219 3 1 0 -2.440291 -1.305188 -1.670013 4 1 0 -3.523073 -1.311884 -0.268840 5 6 0 -1.740890 -0.133199 0.006115 6 6 0 -0.265580 -0.194733 -0.420578 7 1 0 -0.219924 -0.161601 -1.512594 8 1 0 0.124024 -1.166318 -0.114969 9 6 0 0.630241 0.901030 0.145810 10 1 0 0.598674 0.898087 1.237622 11 1 0 0.291693 1.885460 -0.181866 12 6 0 2.072843 0.770116 -0.286769 13 1 0 2.173803 0.669323 -1.367023 14 1 0 2.684786 1.601741 0.059046 15 6 0 -2.411980 1.167409 -0.426400 16 1 0 -2.325924 1.311398 -1.503839 17 1 0 -1.964871 2.033211 0.064699 18 1 0 -3.468320 1.142625 -0.163178 19 8 0 -1.854387 -0.286411 1.421967 20 1 0 -1.552798 0.515019 1.849336 21 8 0 2.618062 -0.432991 0.308071 22 8 0 3.839260 -0.651412 -0.082116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3993264 0.6706938 0.6424126 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 482.5489884087 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 = 482.5346037021 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001594 -0.000141 -0.000751 Ang= -0.20 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) = -462.044443965 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 0.000053195 -0.000315783 0.000030019 2 6 0.000014547 -0.000174013 -0.000165265 3 1 -0.000012484 -0.000029087 -0.000265142 4 1 -0.000207048 -0.000012727 0.000082067 5 6 -0.000148855 -0.000189626 0.000930364 6 6 0.000083065 -0.000002694 -0.000032678 7 1 -0.000040078 -0.000023086 -0.000269338 8 1 0.000091969 -0.000336760 0.000082619 9 6 -0.000099921 -0.000114069 0.000147921 10 1 -0.000172529 0.000040470 0.000360733 11 1 -0.000099634 0.000321829 -0.000067203 12 6 0.000395469 -0.000783411 0.000208514 13 1 0.000101010 0.000162441 -0.000505585 14 1 0.000135747 0.000459637 -0.000030814 15 6 0.000142071 0.000124104 -0.000255588 16 1 -0.000017600 0.000090064 -0.000232706 17 1 0.000295306 0.000329148 0.000141456 18 1 -0.000269436 0.000094861 0.000079592 19 8 0.000182429 -0.000392083 -0.000627713 20 1 0.000075554 0.000474891 0.000343900 21 8 0.000000746 0.000056409 0.000020248 22 8 -0.000503521 0.000219486 0.000024599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930364 RMS 0.000269164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802325 RMS 0.000220068 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= -9.88D-05 DEPred=-1.13D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-02 DXNew= 5.0454D-01 2.4623D-01 Trust test= 8.75D-01 RLast= 8.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00287 0.00300 0.00351 0.00481 Eigenvalues --- 0.00834 0.01103 0.03225 0.03540 0.04310 Eigenvalues --- 0.04764 0.04816 0.05278 0.05345 0.05427 Eigenvalues --- 0.05580 0.05598 0.05673 0.05813 0.06791 Eigenvalues --- 0.08416 0.08757 0.11370 0.12268 0.12506 Eigenvalues --- 0.13599 0.15714 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16030 0.16146 0.16549 Eigenvalues --- 0.21884 0.21948 0.22856 0.26344 0.28556 Eigenvalues --- 0.28883 0.29515 0.29788 0.31271 0.33841 Eigenvalues --- 0.33954 0.34010 0.34118 0.34171 0.34226 Eigenvalues --- 0.34274 0.34336 0.34343 0.34348 0.34388 Eigenvalues --- 0.35560 0.36936 0.39499 0.53605 0.55120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.05641596D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90115 0.09885 Iteration 1 RMS(Cart)= 0.01188287 RMS(Int)= 0.00004771 Iteration 2 RMS(Cart)= 0.00006901 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 0.00030 0.00006 0.00061 0.00068 2.05881 R2 2.05925 0.00026 0.00008 0.00048 0.00056 2.05981 R3 2.05791 0.00022 0.00005 0.00044 0.00049 2.05840 R4 2.87424 0.00061 -0.00019 0.00227 0.00208 2.87632 R5 2.90452 -0.00009 -0.00055 0.00099 0.00043 2.90496 R6 2.88393 0.00056 -0.00028 0.00234 0.00206 2.88599 R7 2.69973 -0.00031 0.00028 -0.00143 -0.00115 2.69857 R8 2.06636 0.00027 0.00008 0.00050 0.00057 2.06694 R9 2.06072 0.00036 0.00006 0.00077 0.00083 2.06156 R10 2.88082 0.00017 -0.00021 0.00100 0.00078 2.88160 R11 2.06409 0.00037 0.00007 0.00078 0.00085 2.06494 R12 2.06239 0.00034 0.00013 0.00055 0.00069 2.06308 R13 2.85678 0.00019 -0.00026 0.00115 0.00089 2.85767 R14 2.05911 0.00050 0.00005 0.00116 0.00120 2.06031 R15 2.05769 0.00042 0.00003 0.00100 0.00103 2.05871 R16 2.73754 -0.00040 0.00044 -0.00207 -0.00163 2.73590 R17 2.06059 0.00024 0.00009 0.00040 0.00049 2.06108 R18 2.06205 0.00045 0.00011 0.00088 0.00100 2.06305 R19 2.05777 0.00028 0.00007 0.00053 0.00060 2.05837 R20 1.80851 0.00058 0.00016 0.00052 0.00068 1.80919 R21 2.45757 -0.00052 0.00076 -0.00264 -0.00188 2.45569 A1 1.89659 -0.00008 0.00012 -0.00062 -0.00050 1.89609 A2 1.89175 -0.00006 0.00010 -0.00059 -0.00049 1.89125 A3 1.92230 0.00016 -0.00005 0.00106 0.00101 1.92331 A4 1.89780 -0.00001 0.00012 -0.00047 -0.00035 1.89745 A5 1.93193 0.00003 -0.00005 0.00029 0.00024 1.93218 A6 1.92268 -0.00003 -0.00023 0.00029 0.00005 1.92273 A7 1.90477 0.00014 0.00021 0.00029 0.00049 1.90526 A8 1.92316 0.00022 0.00040 0.00097 0.00137 1.92453 A9 1.83383 -0.00005 -0.00007 0.00161 0.00153 1.83536 A10 1.95792 -0.00041 -0.00023 -0.00290 -0.00313 1.95479 A11 1.92526 0.00000 -0.00022 -0.00052 -0.00074 1.92453 A12 1.91488 0.00013 -0.00007 0.00086 0.00079 1.91567 A13 1.89242 0.00020 -0.00005 -0.00018 -0.00022 1.89220 A14 1.87633 0.00023 0.00023 0.00074 0.00097 1.87730 A15 2.01764 -0.00080 -0.00082 -0.00162 -0.00244 2.01520 A16 1.86707 -0.00012 0.00033 -0.00024 0.00008 1.86715 A17 1.90152 0.00022 0.00013 -0.00015 -0.00002 1.90149 A18 1.90323 0.00031 0.00025 0.00154 0.00179 1.90502 A19 1.93099 -0.00006 0.00003 -0.00017 -0.00014 1.93085 A20 1.93319 0.00002 0.00007 -0.00058 -0.00050 1.93269 A21 1.97381 -0.00004 -0.00020 0.00046 0.00026 1.97407 A22 1.86877 -0.00004 0.00008 -0.00079 -0.00071 1.86805 A23 1.88954 0.00015 0.00022 0.00113 0.00135 1.89089 A24 1.86316 -0.00003 -0.00019 -0.00009 -0.00028 1.86288 A25 1.96071 0.00011 0.00038 -0.00057 -0.00019 1.96052 A26 1.95981 -0.00001 -0.00001 -0.00057 -0.00058 1.95923 A27 1.88975 -0.00042 -0.00075 0.00037 -0.00038 1.88937 A28 1.91074 -0.00013 0.00030 -0.00200 -0.00170 1.90903 A29 1.87066 0.00022 -0.00003 0.00165 0.00162 1.87228 A30 1.86750 0.00025 0.00008 0.00138 0.00146 1.86896 A31 1.93678 0.00009 -0.00011 0.00070 0.00059 1.93737 A32 1.94816 -0.00014 -0.00016 -0.00060 -0.00076 1.94740 A33 1.91630 0.00014 -0.00006 0.00121 0.00115 1.91745 A34 1.88345 -0.00003 0.00005 -0.00078 -0.00073 1.88272 A35 1.89485 -0.00007 0.00009 -0.00019 -0.00010 1.89475 A36 1.88257 0.00000 0.00021 -0.00040 -0.00019 1.88239 A37 1.90469 0.00018 -0.00080 0.00291 0.00211 1.90680 A38 1.94949 -0.00045 -0.00157 0.00212 0.00055 1.95004 D1 1.03169 0.00011 0.00026 -0.00155 -0.00129 1.03040 D2 -3.09432 -0.00017 0.00037 -0.00435 -0.00398 -3.09830 D3 -1.03283 0.00007 0.00045 -0.00195 -0.00150 -1.03433 D4 -1.06609 0.00009 0.00018 -0.00165 -0.00148 -1.06757 D5 1.09109 -0.00019 0.00029 -0.00446 -0.00417 1.08692 D6 -3.13061 0.00005 0.00037 -0.00205 -0.00169 -3.13230 D7 3.11755 0.00010 0.00020 -0.00143 -0.00123 3.11632 D8 -1.00845 -0.00017 0.00032 -0.00424 -0.00392 -1.01238 D9 1.05304 0.00006 0.00039 -0.00184 -0.00144 1.05159 D10 1.05098 0.00004 0.00027 -0.01649 -0.01622 1.03476 D11 -0.96184 -0.00003 -0.00021 -0.01650 -0.01671 -0.97855 D12 -3.09193 -0.00007 -0.00016 -0.01797 -0.01813 -3.11006 D13 -1.08546 -0.00006 -0.00022 -0.01598 -0.01620 -1.10166 D14 -3.09828 -0.00013 -0.00070 -0.01599 -0.01669 -3.11497 D15 1.05482 -0.00017 -0.00065 -0.01746 -0.01812 1.03670 D16 3.05729 0.00007 0.00018 -0.01468 -0.01450 3.04278 D17 1.04446 -0.00001 -0.00030 -0.01469 -0.01499 1.02947 D18 -1.08562 -0.00005 -0.00025 -0.01616 -0.01642 -1.10204 D19 -1.14351 0.00002 0.00187 0.00751 0.00939 -1.13412 D20 3.03805 0.00010 0.00200 0.00843 0.01043 3.04848 D21 0.95130 0.00008 0.00188 0.00851 0.01039 0.96170 D22 0.98245 0.00007 0.00226 0.00658 0.00884 0.99129 D23 -1.11917 0.00015 0.00238 0.00749 0.00987 -1.10929 D24 3.07727 0.00014 0.00227 0.00757 0.00984 3.08711 D25 3.12876 -0.00012 0.00177 0.00453 0.00630 3.13505 D26 1.02714 -0.00005 0.00190 0.00544 0.00734 1.03447 D27 -1.05961 -0.00006 0.00178 0.00552 0.00730 -1.05231 D28 -2.95809 0.00000 -0.00114 0.00616 0.00501 -2.95307 D29 1.27446 -0.00014 -0.00124 0.00518 0.00394 1.27841 D30 -0.89101 0.00030 -0.00075 0.00862 0.00787 -0.88314 D31 0.99796 -0.00002 0.00140 -0.00071 0.00069 0.99865 D32 -1.07156 0.00005 0.00124 0.00075 0.00199 -1.06957 D33 3.12100 0.00010 0.00156 0.00096 0.00252 3.12352 D34 3.13341 -0.00015 0.00086 -0.00221 -0.00135 3.13205 D35 1.06389 -0.00008 0.00070 -0.00076 -0.00006 1.06383 D36 -1.02674 -0.00003 0.00103 -0.00055 0.00048 -1.02626 D37 -1.11770 0.00000 0.00147 -0.00173 -0.00027 -1.11797 D38 3.09597 0.00007 0.00131 -0.00028 0.00103 3.09700 D39 1.00534 0.00012 0.00163 -0.00007 0.00156 1.00691 D40 0.89915 0.00003 -0.00015 -0.00108 -0.00123 0.89792 D41 3.06198 -0.00006 0.00053 -0.00462 -0.00409 3.05789 D42 -1.16324 -0.00003 0.00014 -0.00301 -0.00287 -1.16612 D43 3.04535 0.00004 -0.00009 -0.00017 -0.00026 3.04509 D44 -1.07501 -0.00006 0.00059 -0.00371 -0.00312 -1.07813 D45 0.98295 -0.00002 0.00021 -0.00211 -0.00190 0.98105 D46 -1.23120 0.00005 0.00001 -0.00058 -0.00057 -1.23177 D47 0.93163 -0.00005 0.00069 -0.00412 -0.00343 0.92821 D48 2.98960 -0.00001 0.00031 -0.00252 -0.00221 2.98739 D49 3.07881 0.00001 0.00041 -0.00348 -0.00307 3.07574 D50 0.95988 0.00000 0.00040 -0.00396 -0.00356 0.95632 D51 -1.08833 -0.00009 0.00003 -0.00317 -0.00314 -1.09147 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.040306 0.001800 NO RMS Displacement 0.011888 0.001200 NO Predicted change in Energy=-1.536264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044904 -2.257254 -0.241586 2 6 0 -2.490080 -1.324246 -0.585488 3 1 0 -2.449046 -1.299274 -1.674435 4 1 0 -3.533878 -1.307025 -0.274568 5 6 0 -1.746028 -0.136666 0.008466 6 6 0 -0.269632 -0.203368 -0.414505 7 1 0 -0.221964 -0.183108 -1.507054 8 1 0 0.120480 -1.171251 -0.096484 9 6 0 0.621933 0.902182 0.140582 10 1 0 0.587112 0.912941 1.232694 11 1 0 0.280462 1.881647 -0.199902 12 6 0 2.066174 0.771289 -0.288169 13 1 0 2.169109 0.657029 -1.367538 14 1 0 2.673551 1.611712 0.045936 15 6 0 -2.406338 1.170988 -0.423249 16 1 0 -2.322945 1.313733 -1.501325 17 1 0 -1.947629 2.032815 0.065305 18 1 0 -3.462164 1.158344 -0.155813 19 8 0 -1.862827 -0.292433 1.423156 20 1 0 -1.562437 0.507645 1.854691 21 8 0 2.614892 -0.420170 0.324526 22 8 0 3.835434 -0.641731 -0.062614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089474 0.000000 3 H 1.770343 1.090006 0.000000 4 H 1.766654 1.089258 1.771031 0.000000 5 C 2.156095 1.522084 2.162879 2.155517 0.000000 6 C 2.720283 2.493189 2.745592 3.448614 1.537237 7 H 3.037531 2.701079 2.496744 3.708232 2.149821 8 H 2.426797 2.660367 3.018075 3.661213 2.136641 9 C 4.152121 3.894713 4.191850 4.724797 2.589189 10 H 4.376202 4.216622 4.750110 4.917585 2.836186 11 H 4.747585 4.254683 4.443277 4.972161 2.867693 12 C 5.106388 5.023854 5.157147 5.973286 3.930045 13 H 5.245829 5.122997 5.024805 6.129939 4.225120 14 H 6.108632 5.973410 6.137956 6.866871 4.752990 15 C 3.452025 2.501904 2.769383 2.726536 1.527201 16 H 3.796866 2.797432 2.621769 3.136824 2.171625 17 H 4.302132 3.462318 3.792220 3.712981 2.179569 18 H 3.698958 2.700522 3.061454 2.469268 2.156191 19 O 2.581674 2.343658 3.309448 2.589222 1.428024 20 H 3.503116 3.189173 4.062729 3.422477 1.964024 21 O 5.040740 5.263670 5.514720 6.241218 4.381541 22 O 6.100846 6.383678 6.521121 7.402317 5.604718 6 7 8 9 10 6 C 0.000000 7 H 1.093776 0.000000 8 H 1.090928 1.755962 0.000000 9 C 1.524877 2.145862 2.146341 0.000000 10 H 2.166431 3.059763 2.515615 1.092720 0.000000 11 H 2.167013 2.494853 3.058836 1.091734 1.756347 12 C 2.534148 2.762631 2.756071 1.512214 2.126197 13 H 2.756087 2.538214 3.025735 2.174461 3.054409 14 H 3.488388 3.743951 3.779331 2.172907 2.499981 15 C 2.540559 2.789211 3.460877 3.092020 3.430667 16 H 2.774682 2.579667 3.757532 3.396695 4.012969 17 H 2.836618 3.218780 3.816974 2.808318 3.006963 18 H 3.480436 3.758223 4.273859 4.102843 4.287751 19 O 2.433762 3.360136 2.648610 3.040745 2.737042 20 H 2.706684 3.684473 3.075384 2.804515 2.274138 21 O 2.985574 3.385061 2.638838 2.398819 2.591109 22 O 4.143375 4.331192 3.752656 3.570930 3.827065 11 12 13 14 15 11 H 0.000000 12 C 2.104626 0.000000 13 H 2.535755 1.090270 0.000000 14 H 2.420780 1.089424 1.778704 0.000000 15 C 2.788156 4.492368 4.700059 5.120512 0.000000 16 H 2.965460 4.585886 4.541774 5.239062 1.090678 17 H 2.248905 4.222203 4.570925 4.640367 1.091717 18 H 3.812133 5.543451 5.781940 6.155749 1.089243 19 O 3.457546 4.415561 4.994593 5.108936 2.417894 20 H 3.083101 4.222342 4.932496 4.736471 2.518175 21 O 3.320083 1.447778 2.054790 2.051730 5.320122 22 O 4.361663 2.275474 2.483192 2.537668 6.509664 16 17 18 19 20 16 H 0.000000 17 H 1.764163 0.000000 18 H 1.769850 1.762785 0.000000 19 O 3.368095 2.694017 2.675028 0.000000 20 H 3.534260 2.382524 2.841567 0.957383 0.000000 21 O 5.542777 5.186611 6.297066 4.612296 4.544483 22 O 6.619619 6.372862 7.516907 5.899127 5.842443 21 22 21 O 0.000000 22 O 1.299496 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.045802 -2.251808 -0.259953 2 6 0 -2.489574 -1.314901 -0.594953 3 1 0 -2.450928 -1.280821 -1.683741 4 1 0 -3.532628 -1.297895 -0.281535 5 6 0 -1.741425 -0.134105 0.007322 6 6 0 -0.266143 -0.200641 -0.419541 7 1 0 -0.220882 -0.171260 -1.511985 8 1 0 0.122427 -1.172077 -0.110591 9 6 0 0.629241 0.898114 0.142843 10 1 0 0.596898 0.899724 1.235083 11 1 0 0.289289 1.881208 -0.188582 12 6 0 2.072206 0.767512 -0.290269 13 1 0 2.172451 0.662141 -1.370796 14 1 0 2.682289 1.603675 0.049544 15 6 0 -2.399655 1.178673 -0.411835 16 1 0 -2.318350 1.330331 -1.488853 17 1 0 -1.937842 2.035279 0.082939 18 1 0 -3.454904 1.166209 -0.142125 19 8 0 -1.855409 -0.301552 1.420907 20 1 0 -1.552187 0.494154 1.858503 21 8 0 2.619522 -0.430347 0.311096 22 8 0 3.838671 -0.651448 -0.080666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3978845 0.6707345 0.6425233 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 482.5349027917 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 = 482.5205099789 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003230 -0.000031 0.000669 Ang= -0.38 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) = -462.044455276 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.000051195 -0.000052716 0.000037469 2 6 0.000049023 0.000112648 0.000071206 3 1 0.000018195 0.000039727 -0.000040807 4 1 -0.000056619 0.000026672 0.000063722 5 6 -0.000059792 0.000096060 0.000219365 6 6 0.000084101 0.000028180 -0.000151314 7 1 0.000010260 0.000025944 -0.000076090 8 1 -0.000036527 -0.000059726 0.000040635 9 6 0.000035136 -0.000138220 0.000056947 10 1 -0.000034100 0.000030790 0.000093990 11 1 0.000089592 0.000011796 -0.000022594 12 6 0.000097406 -0.000134482 -0.000001115 13 1 0.000033107 0.000028868 -0.000096623 14 1 0.000027757 0.000126155 -0.000000001 15 6 -0.000050905 -0.000052634 -0.000013578 16 1 0.000024129 -0.000007026 -0.000067749 17 1 0.000020457 0.000000636 0.000051933 18 1 -0.000094001 -0.000046837 -0.000004859 19 8 0.000018599 -0.000260891 -0.000215058 20 1 0.000016543 0.000191383 -0.000013517 21 8 -0.000701762 0.000013249 0.000322264 22 8 0.000458204 0.000020423 -0.000254226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701762 RMS 0.000139818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502659 RMS 0.000085909 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= -1.13D-05 DEPred=-1.54D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 5.0454D-01 1.7771D-01 Trust test= 7.36D-01 RLast= 5.92D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00279 0.00347 0.00363 0.00480 Eigenvalues --- 0.00819 0.01054 0.03319 0.03537 0.04330 Eigenvalues --- 0.04768 0.04819 0.05275 0.05286 0.05429 Eigenvalues --- 0.05572 0.05595 0.05669 0.06146 0.06725 Eigenvalues --- 0.08459 0.08723 0.11345 0.12244 0.12468 Eigenvalues --- 0.13603 0.15835 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16118 0.16318 0.16950 Eigenvalues --- 0.21937 0.22082 0.23159 0.26454 0.28385 Eigenvalues --- 0.28656 0.29521 0.29989 0.30643 0.33777 Eigenvalues --- 0.33921 0.34036 0.34100 0.34157 0.34234 Eigenvalues --- 0.34241 0.34294 0.34340 0.34348 0.34357 Eigenvalues --- 0.34446 0.36799 0.39424 0.53987 0.56889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.68750528D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78496 0.19257 0.02247 Iteration 1 RMS(Cart)= 0.00554686 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 0.00008 -0.00013 0.00043 0.00030 2.05911 R2 2.05981 0.00004 -0.00010 0.00030 0.00020 2.06001 R3 2.05840 0.00007 -0.00009 0.00035 0.00025 2.05865 R4 2.87632 -0.00018 -0.00049 0.00038 -0.00011 2.87621 R5 2.90496 0.00009 -0.00022 0.00052 0.00030 2.90525 R6 2.88599 -0.00004 -0.00051 0.00075 0.00025 2.88624 R7 2.69857 -0.00022 0.00031 -0.00091 -0.00060 2.69797 R8 2.06694 0.00008 -0.00011 0.00039 0.00028 2.06722 R9 2.06156 0.00005 -0.00017 0.00043 0.00027 2.06182 R10 2.88160 0.00001 -0.00022 0.00038 0.00016 2.88176 R11 2.06494 0.00010 -0.00017 0.00054 0.00037 2.06531 R12 2.06308 -0.00001 -0.00012 0.00023 0.00011 2.06319 R13 2.85767 -0.00008 -0.00025 0.00020 -0.00005 2.85762 R14 2.06031 0.00010 -0.00025 0.00068 0.00043 2.06074 R15 2.05871 0.00011 -0.00021 0.00065 0.00044 2.05915 R16 2.73590 -0.00009 0.00045 -0.00088 -0.00043 2.73547 R17 2.06108 0.00007 -0.00009 0.00033 0.00025 2.06133 R18 2.06305 0.00003 -0.00019 0.00044 0.00025 2.06330 R19 2.05837 0.00009 -0.00011 0.00043 0.00032 2.05869 R20 1.80919 0.00016 -0.00011 0.00047 0.00036 1.80955 R21 2.45569 0.00050 0.00058 -0.00021 0.00037 2.45606 A1 1.89609 0.00004 0.00014 -0.00001 0.00012 1.89622 A2 1.89125 0.00003 0.00013 -0.00010 0.00003 1.89128 A3 1.92331 -0.00002 -0.00023 0.00029 0.00007 1.92337 A4 1.89745 0.00005 0.00010 0.00009 0.00020 1.89765 A5 1.93218 -0.00004 -0.00006 -0.00007 -0.00014 1.93204 A6 1.92273 -0.00005 -0.00006 -0.00020 -0.00027 1.92246 A7 1.90526 -0.00002 -0.00006 -0.00007 -0.00013 1.90513 A8 1.92453 -0.00008 -0.00020 0.00004 -0.00016 1.92437 A9 1.83536 0.00001 -0.00035 0.00014 -0.00020 1.83516 A10 1.95479 0.00013 0.00062 -0.00017 0.00045 1.95524 A11 1.92453 -0.00006 0.00011 -0.00050 -0.00039 1.92413 A12 1.91567 0.00002 -0.00018 0.00057 0.00039 1.91606 A13 1.89220 0.00003 0.00004 0.00073 0.00077 1.89297 A14 1.87730 -0.00009 -0.00016 -0.00084 -0.00100 1.87630 A15 2.01520 0.00005 0.00034 -0.00067 -0.00033 2.01487 A16 1.86715 0.00002 0.00006 0.00014 0.00020 1.86735 A17 1.90149 0.00000 0.00003 0.00064 0.00067 1.90217 A18 1.90502 -0.00001 -0.00033 0.00003 -0.00029 1.90473 A19 1.93085 0.00001 0.00004 0.00003 0.00006 1.93092 A20 1.93269 0.00006 0.00012 0.00018 0.00030 1.93300 A21 1.97407 -0.00005 -0.00010 -0.00006 -0.00017 1.97391 A22 1.86805 -0.00001 0.00017 -0.00028 -0.00011 1.86794 A23 1.89089 0.00003 -0.00024 0.00056 0.00032 1.89121 A24 1.86288 -0.00003 0.00002 -0.00044 -0.00042 1.86246 A25 1.96052 0.00005 0.00013 0.00002 0.00015 1.96067 A26 1.95923 0.00001 0.00012 -0.00029 -0.00016 1.95906 A27 1.88937 -0.00019 -0.00009 -0.00066 -0.00075 1.88863 A28 1.90903 -0.00004 0.00043 -0.00088 -0.00045 1.90858 A29 1.87228 0.00007 -0.00036 0.00089 0.00053 1.87281 A30 1.86896 0.00010 -0.00030 0.00104 0.00075 1.86971 A31 1.93737 -0.00002 -0.00015 0.00015 -0.00001 1.93737 A32 1.94740 -0.00004 0.00013 -0.00041 -0.00028 1.94712 A33 1.91745 -0.00003 -0.00026 0.00027 0.00001 1.91747 A34 1.88272 0.00004 0.00017 -0.00007 0.00009 1.88282 A35 1.89475 0.00002 0.00004 -0.00004 0.00000 1.89476 A36 1.88239 0.00004 0.00009 0.00011 0.00020 1.88258 A37 1.90680 -0.00017 -0.00064 0.00015 -0.00049 1.90631 A38 1.95004 -0.00036 -0.00047 -0.00063 -0.00111 1.94893 D1 1.03040 -0.00006 0.00034 -0.00252 -0.00219 1.02821 D2 -3.09830 0.00003 0.00094 -0.00276 -0.00182 -3.10012 D3 -1.03433 0.00002 0.00043 -0.00198 -0.00155 -1.03588 D4 -1.06757 -0.00007 0.00036 -0.00265 -0.00229 -1.06986 D5 1.08692 0.00003 0.00096 -0.00289 -0.00192 1.08499 D6 -3.13230 0.00001 0.00045 -0.00211 -0.00166 -3.13396 D7 3.11632 -0.00007 0.00031 -0.00259 -0.00228 3.11404 D8 -1.01238 0.00003 0.00092 -0.00282 -0.00191 -1.01428 D9 1.05159 0.00001 0.00040 -0.00205 -0.00165 1.04995 D10 1.03476 0.00001 0.00355 0.00340 0.00695 1.04171 D11 -0.97855 0.00002 0.00355 0.00330 0.00684 -0.97171 D12 -3.11006 0.00007 0.00386 0.00434 0.00820 -3.10186 D13 -1.10166 0.00004 0.00343 0.00351 0.00694 -1.09472 D14 -3.11497 0.00005 0.00343 0.00341 0.00684 -3.10814 D15 1.03670 0.00010 0.00375 0.00445 0.00820 1.04490 D16 3.04278 -0.00003 0.00316 0.00325 0.00641 3.04919 D17 1.02947 -0.00002 0.00316 0.00315 0.00630 1.03578 D18 -1.10204 0.00003 0.00347 0.00419 0.00767 -1.09437 D19 -1.13412 -0.00002 -0.00159 -0.00153 -0.00312 -1.13725 D20 3.04848 -0.00003 -0.00179 -0.00126 -0.00305 3.04543 D21 0.96170 -0.00003 -0.00181 -0.00131 -0.00312 0.95858 D22 0.99129 -0.00002 -0.00139 -0.00171 -0.00309 0.98820 D23 -1.10929 -0.00003 -0.00158 -0.00143 -0.00301 -1.11231 D24 3.08711 -0.00003 -0.00160 -0.00148 -0.00309 3.08402 D25 3.13505 0.00001 -0.00095 -0.00206 -0.00301 3.13205 D26 1.03447 0.00000 -0.00115 -0.00179 -0.00293 1.03154 D27 -1.05231 0.00000 -0.00117 -0.00184 -0.00300 -1.05531 D28 -2.95307 0.00004 -0.00134 0.00428 0.00294 -2.95013 D29 1.27841 0.00010 -0.00113 0.00453 0.00340 1.28181 D30 -0.88314 -0.00004 -0.00186 0.00470 0.00284 -0.88031 D31 0.99865 -0.00007 0.00017 -0.00773 -0.00756 0.99109 D32 -1.06957 -0.00010 -0.00015 -0.00751 -0.00766 -1.07723 D33 3.12352 -0.00007 -0.00019 -0.00703 -0.00722 3.11630 D34 3.13205 0.00000 0.00049 -0.00674 -0.00625 3.12580 D35 1.06383 -0.00003 0.00017 -0.00652 -0.00635 1.05749 D36 -1.02626 0.00001 0.00013 -0.00604 -0.00591 -1.03217 D37 -1.11797 0.00002 0.00039 -0.00619 -0.00580 -1.12377 D38 3.09700 -0.00001 0.00008 -0.00597 -0.00590 3.09110 D39 1.00691 0.00003 0.00003 -0.00550 -0.00546 1.00144 D40 0.89792 0.00001 0.00023 -0.00054 -0.00031 0.89761 D41 3.05789 0.00000 0.00100 -0.00192 -0.00092 3.05697 D42 -1.16612 0.00001 0.00065 -0.00123 -0.00058 -1.16669 D43 3.04509 0.00000 0.00004 -0.00015 -0.00011 3.04498 D44 -1.07813 0.00000 0.00081 -0.00152 -0.00072 -1.07885 D45 0.98105 0.00001 0.00046 -0.00083 -0.00038 0.98068 D46 -1.23177 -0.00002 0.00013 -0.00043 -0.00030 -1.23207 D47 0.92821 -0.00002 0.00089 -0.00180 -0.00091 0.92730 D48 2.98739 -0.00001 0.00055 -0.00111 -0.00057 2.98682 D49 3.07574 -0.00001 0.00075 -0.00303 -0.00227 3.07347 D50 0.95632 0.00000 0.00086 -0.00319 -0.00233 0.95398 D51 -1.09147 -0.00005 0.00068 -0.00314 -0.00246 -1.09393 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.021027 0.001800 NO RMS Displacement 0.005551 0.001200 NO Predicted change in Energy=-3.382759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038268 -2.257036 -0.240504 2 6 0 -2.488122 -1.325455 -0.582683 3 1 0 -2.452271 -1.300587 -1.671922 4 1 0 -3.530563 -1.311341 -0.266625 5 6 0 -1.745231 -0.135257 0.007314 6 6 0 -0.269824 -0.199163 -0.420086 7 1 0 -0.224312 -0.173254 -1.512758 8 1 0 0.120648 -1.168866 -0.107611 9 6 0 0.622838 0.903127 0.139936 10 1 0 0.584834 0.911803 1.232156 11 1 0 0.285064 1.884305 -0.199485 12 6 0 2.067852 0.769629 -0.285298 13 1 0 2.173514 0.657153 -1.364820 14 1 0 2.676203 1.608522 0.051622 15 6 0 -2.410532 1.170128 -0.424067 16 1 0 -2.328263 1.313171 -1.502322 17 1 0 -1.954327 2.033526 0.064362 18 1 0 -3.466312 1.153714 -0.155976 19 8 0 -1.856844 -0.289923 1.422221 20 1 0 -1.559479 0.512696 1.851553 21 8 0 2.611210 -0.424102 0.327208 22 8 0 3.831461 -0.648991 -0.059590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089632 0.000000 3 H 1.770636 1.090113 0.000000 4 H 1.766909 1.089392 1.771352 0.000000 5 C 2.156208 1.522024 2.162807 2.155371 0.000000 6 C 2.719280 2.493154 2.746507 3.448610 1.537394 7 H 3.041581 2.705077 2.502002 3.712059 2.150641 8 H 2.421300 2.656293 3.014022 3.657448 2.136132 9 C 4.148837 3.894462 4.194697 4.724394 2.589128 10 H 4.369317 4.212128 4.748931 4.911742 2.832980 11 H 4.748712 4.259104 4.450238 4.977517 2.871149 12 C 5.101268 5.023417 5.161399 5.972691 3.929891 13 H 5.243633 5.125751 5.032390 6.133310 4.226965 14 H 6.103615 5.973343 6.142863 6.866646 4.753084 15 C 3.452207 2.501823 2.768269 2.727077 1.527332 16 H 3.797718 2.798864 2.622188 3.140149 2.171836 17 H 4.302198 3.462132 3.791956 3.712439 2.179585 18 H 3.698604 2.699114 3.057771 2.468373 2.156439 19 O 2.582074 2.343177 3.309033 2.587823 1.427705 20 H 3.503906 3.188523 4.062012 3.420374 1.963559 21 O 5.029869 5.257711 5.513945 6.233876 4.377710 22 O 6.088699 6.377176 6.519930 7.394659 5.600705 6 7 8 9 10 6 C 0.000000 7 H 1.093926 0.000000 8 H 1.091069 1.756325 0.000000 9 C 1.524963 2.146545 2.146306 0.000000 10 H 2.166700 3.060493 2.517862 1.092916 0.000000 11 H 2.167350 2.493532 3.058975 1.091791 1.756479 12 C 2.534059 2.765810 2.753351 1.512187 2.126552 13 H 2.756030 2.541856 3.021453 2.174716 3.055002 14 H 3.488454 3.746331 3.777579 2.172945 2.500581 15 C 2.541182 2.787378 3.460911 3.096889 3.432495 16 H 2.774088 2.576078 3.755382 3.402080 4.015545 17 H 2.838510 3.217162 3.819739 2.815190 3.011535 18 H 3.481030 3.756629 4.273523 4.107494 4.289197 19 O 2.433303 3.360487 2.650170 3.035860 2.728014 20 H 2.707452 3.683990 3.080390 2.800818 2.267381 21 O 2.984862 3.389481 2.635648 2.397963 2.590323 22 O 4.141599 4.334434 3.747361 3.569894 3.826915 11 12 13 14 15 11 H 0.000000 12 C 2.104329 0.000000 13 H 2.535774 1.090497 0.000000 14 H 2.420053 1.089654 1.778794 0.000000 15 C 2.797628 4.498397 4.707614 5.127703 0.000000 16 H 2.975410 4.593737 4.551403 5.248491 1.090808 17 H 2.259813 4.230558 4.579960 4.650011 1.091852 18 H 3.822104 5.548983 5.789259 6.162827 1.089410 19 O 3.456150 4.409253 4.990825 5.102073 2.418078 20 H 3.080651 4.217781 4.929621 4.730919 2.516934 21 O 3.319202 1.447548 2.055152 2.052250 5.322018 22 O 4.360515 2.274587 2.481618 2.538376 6.511875 16 17 18 19 20 16 H 0.000000 17 H 1.764437 0.000000 18 H 1.770093 1.763155 0.000000 19 O 3.368249 2.692898 2.676786 0.000000 20 H 3.532742 2.379681 2.842022 0.957574 0.000000 21 O 5.546503 5.191642 6.297558 4.602234 4.538267 22 O 6.623727 6.378605 7.517748 5.889101 5.836456 21 22 21 O 0.000000 22 O 1.299693 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036616 -2.253256 -0.258599 2 6 0 -2.486410 -1.318167 -0.591155 3 1 0 -2.453793 -1.283683 -1.680234 4 1 0 -3.527882 -1.305670 -0.271852 5 6 0 -1.740371 -0.134091 0.007132 6 6 0 -0.266326 -0.195883 -0.425250 7 1 0 -0.224057 -0.160339 -1.517781 8 1 0 0.123952 -1.168761 -0.122557 9 6 0 0.629292 0.900383 0.141833 10 1 0 0.594569 0.899418 1.234197 11 1 0 0.291644 1.884915 -0.187861 12 6 0 2.072869 0.769018 -0.288908 13 1 0 2.175166 0.665997 -1.369697 14 1 0 2.683202 1.604198 0.053604 15 6 0 -2.405441 1.175822 -0.410662 16 1 0 -2.326237 1.328325 -1.487849 17 1 0 -1.946771 2.034336 0.084026 18 1 0 -3.460432 1.158232 -0.139555 19 8 0 -1.847925 -0.301169 1.420942 20 1 0 -1.548342 0.497273 1.856474 21 8 0 2.616670 -0.430714 0.311359 22 8 0 3.835495 -0.653551 -0.081083 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3953485 0.6715428 0.6431282 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 482.5919594976 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 = 482.5775685711 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000242 -0.000246 Ang= 0.04 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) = -462.044458411 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 -0.000005334 0.000035466 0.000001206 2 6 -0.000001689 0.000044523 -0.000000369 3 1 0.000012364 0.000007757 0.000017649 4 1 0.000019561 0.000020522 0.000005983 5 6 -0.000046512 0.000047764 0.000016930 6 6 0.000061561 -0.000031773 -0.000041798 7 1 -0.000000038 0.000020090 0.000044386 8 1 0.000000596 0.000036134 0.000005333 9 6 -0.000055923 0.000018806 -0.000014471 10 1 0.000026750 -0.000020147 -0.000065423 11 1 -0.000032754 0.000000480 0.000000980 12 6 -0.000045580 0.000000272 -0.000024854 13 1 0.000012177 -0.000012524 0.000063702 14 1 -0.000016093 -0.000031884 0.000005420 15 6 0.000015475 -0.000037926 0.000007302 16 1 0.000007316 -0.000025124 0.000031350 17 1 0.000012630 -0.000031475 -0.000005837 18 1 0.000016707 -0.000013596 -0.000006233 19 8 0.000031763 -0.000028346 0.000019080 20 1 -0.000068033 -0.000006332 -0.000045418 21 8 -0.000344546 0.000111895 0.000114884 22 8 0.000399603 -0.000104583 -0.000129802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399603 RMS 0.000076282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431969 RMS 0.000049519 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.14D-06 DEPred=-3.38D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 5.0454D-01 9.5758D-02 Trust test= 9.27D-01 RLast= 3.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00280 0.00349 0.00392 0.00481 Eigenvalues --- 0.00762 0.00983 0.03445 0.03553 0.04337 Eigenvalues --- 0.04756 0.04824 0.05280 0.05341 0.05435 Eigenvalues --- 0.05573 0.05595 0.05669 0.06126 0.06844 Eigenvalues --- 0.08471 0.08751 0.11376 0.12359 0.12462 Eigenvalues --- 0.13589 0.15853 0.15995 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16149 0.16212 0.17011 Eigenvalues --- 0.21949 0.22418 0.23146 0.26535 0.28486 Eigenvalues --- 0.29055 0.29862 0.30074 0.31398 0.33852 Eigenvalues --- 0.33996 0.34022 0.34157 0.34178 0.34236 Eigenvalues --- 0.34274 0.34333 0.34339 0.34348 0.34383 Eigenvalues --- 0.35516 0.36707 0.39165 0.53172 0.58818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.36538261D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89912 0.07275 0.01754 0.01059 Iteration 1 RMS(Cart)= 0.00141647 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00003 -0.00004 0.00004 -0.00001 2.05910 R2 2.06001 -0.00002 -0.00003 0.00004 0.00001 2.06002 R3 2.05865 -0.00002 -0.00003 0.00006 0.00002 2.05867 R4 2.87621 -0.00011 -0.00007 -0.00022 -0.00029 2.87592 R5 2.90525 0.00002 -0.00010 0.00027 0.00017 2.90542 R6 2.88624 -0.00012 -0.00011 -0.00015 -0.00027 2.88597 R7 2.69797 -0.00002 0.00012 -0.00031 -0.00018 2.69779 R8 2.06722 -0.00004 -0.00004 -0.00001 -0.00004 2.06718 R9 2.06182 -0.00003 -0.00004 0.00004 -0.00001 2.06182 R10 2.88176 -0.00008 -0.00006 -0.00011 -0.00017 2.88159 R11 2.06531 -0.00007 -0.00005 -0.00003 -0.00008 2.06523 R12 2.06319 0.00001 -0.00002 0.00008 0.00006 2.06325 R13 2.85762 0.00000 -0.00005 0.00008 0.00003 2.85765 R14 2.06074 -0.00006 -0.00007 0.00003 -0.00005 2.06070 R15 2.05915 -0.00003 -0.00007 0.00010 0.00003 2.05918 R16 2.73547 0.00001 0.00014 -0.00023 -0.00009 2.73538 R17 2.06133 -0.00003 -0.00003 0.00000 -0.00003 2.06130 R18 2.06330 -0.00002 -0.00004 0.00006 0.00001 2.06332 R19 2.05869 -0.00002 -0.00004 0.00008 0.00003 2.05872 R20 1.80955 -0.00005 -0.00004 0.00005 0.00001 1.80957 R21 2.45606 0.00043 0.00010 0.00058 0.00067 2.45674 A1 1.89622 0.00001 0.00001 0.00009 0.00010 1.89632 A2 1.89128 0.00002 0.00002 0.00006 0.00008 1.89136 A3 1.92337 -0.00001 -0.00004 -0.00001 -0.00005 1.92333 A4 1.89765 0.00002 0.00000 0.00015 0.00015 1.89780 A5 1.93204 -0.00001 0.00000 -0.00007 -0.00007 1.93197 A6 1.92246 -0.00003 0.00000 -0.00021 -0.00021 1.92226 A7 1.90513 0.00001 0.00002 -0.00002 0.00000 1.90513 A8 1.92437 -0.00001 0.00002 -0.00031 -0.00029 1.92408 A9 1.83516 -0.00001 -0.00003 -0.00005 -0.00008 1.83508 A10 1.95524 -0.00002 0.00002 -0.00012 -0.00010 1.95514 A11 1.92413 0.00003 0.00004 0.00030 0.00034 1.92447 A12 1.91606 0.00000 -0.00007 0.00020 0.00014 1.91620 A13 1.89297 0.00000 -0.00008 0.00012 0.00004 1.89301 A14 1.87630 0.00001 0.00010 -0.00005 0.00004 1.87635 A15 2.01487 -0.00001 0.00001 -0.00017 -0.00015 2.01472 A16 1.86735 0.00001 0.00001 0.00018 0.00019 1.86754 A17 1.90217 -0.00001 -0.00005 -0.00011 -0.00016 1.90201 A18 1.90473 0.00000 0.00001 0.00006 0.00007 1.90479 A19 1.93092 0.00001 0.00000 -0.00003 -0.00003 1.93089 A20 1.93300 -0.00002 -0.00001 -0.00001 -0.00002 1.93298 A21 1.97391 -0.00001 -0.00001 -0.00006 -0.00007 1.97384 A22 1.86794 0.00000 0.00004 0.00003 0.00006 1.86801 A23 1.89121 -0.00002 -0.00005 -0.00012 -0.00017 1.89104 A24 1.86246 0.00003 0.00003 0.00020 0.00023 1.86269 A25 1.96067 0.00000 0.00003 0.00006 0.00010 1.96076 A26 1.95906 -0.00001 0.00003 -0.00008 -0.00005 1.95902 A27 1.88863 0.00006 0.00001 0.00008 0.00009 1.88872 A28 1.90858 0.00001 0.00013 -0.00021 -0.00009 1.90849 A29 1.87281 -0.00003 -0.00010 0.00005 -0.00005 1.87276 A30 1.86971 -0.00003 -0.00011 0.00011 0.00000 1.86971 A31 1.93737 -0.00003 -0.00003 -0.00014 -0.00016 1.93720 A32 1.94712 -0.00003 0.00003 -0.00024 -0.00021 1.94691 A33 1.91747 0.00000 -0.00004 0.00007 0.00003 1.91749 A34 1.88282 0.00002 0.00002 0.00007 0.00008 1.88290 A35 1.89476 0.00001 0.00001 0.00005 0.00007 1.89482 A36 1.88258 0.00002 0.00001 0.00021 0.00021 1.88279 A37 1.90631 -0.00004 -0.00010 -0.00018 -0.00028 1.90604 A38 1.94893 0.00006 -0.00007 0.00013 0.00006 1.94899 D1 1.02821 0.00002 0.00029 0.00019 0.00047 1.02869 D2 -3.10012 0.00000 0.00034 -0.00018 0.00016 -3.09996 D3 -1.03588 -0.00001 0.00025 -0.00012 0.00013 -1.03576 D4 -1.06986 0.00002 0.00029 0.00013 0.00043 -1.06944 D5 1.08499 0.00000 0.00034 -0.00024 0.00011 1.08510 D6 -3.13396 -0.00001 0.00025 -0.00018 0.00008 -3.13388 D7 3.11404 0.00002 0.00029 0.00013 0.00042 3.11446 D8 -1.01428 0.00000 0.00034 -0.00023 0.00010 -1.01418 D9 1.04995 -0.00001 0.00025 -0.00018 0.00007 1.05002 D10 1.04171 0.00000 -0.00022 -0.00157 -0.00178 1.03993 D11 -0.97171 -0.00002 -0.00024 -0.00181 -0.00205 -0.97376 D12 -3.10186 -0.00003 -0.00033 -0.00173 -0.00207 -3.10393 D13 -1.09472 0.00002 -0.00027 -0.00108 -0.00135 -1.09607 D14 -3.10814 0.00000 -0.00030 -0.00132 -0.00162 -3.10976 D15 1.04490 -0.00001 -0.00039 -0.00125 -0.00163 1.04326 D16 3.04919 0.00000 -0.00022 -0.00147 -0.00169 3.04750 D17 1.03578 -0.00001 -0.00025 -0.00172 -0.00196 1.03382 D18 -1.09437 -0.00002 -0.00034 -0.00164 -0.00198 -1.09635 D19 -1.13725 -0.00001 0.00025 -0.00053 -0.00028 -1.13753 D20 3.04543 0.00000 0.00023 -0.00036 -0.00013 3.04530 D21 0.95858 -0.00001 0.00022 -0.00051 -0.00028 0.95830 D22 0.98820 -0.00001 0.00031 -0.00086 -0.00055 0.98764 D23 -1.11231 0.00000 0.00028 -0.00069 -0.00041 -1.11271 D24 3.08402 -0.00001 0.00028 -0.00084 -0.00056 3.08347 D25 3.13205 0.00002 0.00032 -0.00041 -0.00010 3.13195 D26 1.03154 0.00002 0.00029 -0.00024 0.00005 1.03159 D27 -1.05531 0.00001 0.00029 -0.00039 -0.00010 -1.05541 D28 -2.95013 0.00005 -0.00056 0.00431 0.00375 -2.94638 D29 1.28181 0.00003 -0.00059 0.00422 0.00363 1.28544 D30 -0.88031 0.00003 -0.00059 0.00403 0.00344 -0.87687 D31 0.99109 0.00002 0.00089 -0.00147 -0.00058 0.99051 D32 -1.07723 0.00002 0.00085 -0.00148 -0.00063 -1.07786 D33 3.11630 0.00000 0.00082 -0.00169 -0.00087 3.11544 D34 3.12580 0.00000 0.00076 -0.00152 -0.00076 3.12504 D35 1.05749 0.00000 0.00072 -0.00153 -0.00081 1.05667 D36 -1.03217 -0.00002 0.00069 -0.00174 -0.00105 -1.03321 D37 -1.12377 0.00001 0.00075 -0.00133 -0.00058 -1.12435 D38 3.09110 0.00000 0.00071 -0.00134 -0.00063 3.09047 D39 1.00144 -0.00002 0.00068 -0.00155 -0.00087 1.00058 D40 0.89761 -0.00001 0.00005 -0.00049 -0.00044 0.89717 D41 3.05697 0.00000 0.00026 -0.00078 -0.00052 3.05645 D42 -1.16669 0.00000 0.00015 -0.00064 -0.00049 -1.16718 D43 3.04498 -0.00001 0.00001 -0.00065 -0.00064 3.04434 D44 -1.07885 0.00000 0.00022 -0.00094 -0.00072 -1.07957 D45 0.98068 -0.00001 0.00011 -0.00080 -0.00069 0.97999 D46 -1.23207 0.00000 0.00005 -0.00057 -0.00053 -1.23259 D47 0.92730 0.00001 0.00026 -0.00087 -0.00061 0.92669 D48 2.98682 0.00000 0.00015 -0.00073 -0.00058 2.98624 D49 3.07347 -0.00001 0.00036 -0.00247 -0.00211 3.07136 D50 0.95398 -0.00003 0.00038 -0.00263 -0.00225 0.95174 D51 -1.09393 -0.00001 0.00034 -0.00246 -0.00212 -1.09604 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005318 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-5.826164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038715 -2.257003 -0.241664 2 6 0 -2.488150 -1.325006 -0.583249 3 1 0 -2.452087 -1.299238 -1.672466 4 1 0 -3.530604 -1.310536 -0.267208 5 6 0 -1.744948 -0.135682 0.007721 6 6 0 -0.269550 -0.199519 -0.420044 7 1 0 -0.224286 -0.174393 -1.512721 8 1 0 0.121375 -1.168767 -0.106739 9 6 0 0.622652 0.903660 0.138709 10 1 0 0.584373 0.913736 1.230866 11 1 0 0.284717 1.884326 -0.202138 12 6 0 2.067863 0.769653 -0.285752 13 1 0 2.174039 0.655137 -1.364985 14 1 0 2.675870 1.609385 0.049744 15 6 0 -2.409992 1.169950 -0.422806 16 1 0 -2.327294 1.313675 -1.500923 17 1 0 -1.953654 2.032825 0.066437 18 1 0 -3.465878 1.153402 -0.155067 19 8 0 -1.856791 -0.291544 1.422382 20 1 0 -1.562294 0.511928 1.852111 21 8 0 2.611365 -0.422693 0.329203 22 8 0 3.831263 -0.649498 -0.058788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089629 0.000000 3 H 1.770702 1.090118 0.000000 4 H 1.766970 1.089404 1.771461 0.000000 5 C 2.156037 1.521870 2.162623 2.155095 0.000000 6 C 2.719376 2.493099 2.746163 3.448505 1.537484 7 H 3.040560 2.704239 2.500779 3.711315 2.150734 8 H 2.422488 2.657271 3.015166 3.658250 2.136241 9 C 4.149379 3.894261 4.193702 4.724084 2.589000 10 H 4.370643 4.212289 4.748334 4.911684 2.832507 11 H 4.748737 4.258385 4.448262 4.976751 2.871239 12 C 5.101625 5.023282 5.160740 5.972467 3.929795 13 H 5.243063 5.125240 5.031418 6.132857 4.227077 14 H 6.104194 5.973143 6.141827 6.866347 4.752963 15 C 3.451762 2.501331 2.767727 2.726315 1.527191 16 H 3.797203 2.798328 2.621510 3.139505 2.171583 17 H 4.301719 3.461619 3.791420 3.711624 2.179319 18 H 3.697993 2.698481 3.057076 2.467338 2.156348 19 O 2.581699 2.342907 3.308762 2.587414 1.427609 20 H 3.503975 3.187870 4.061366 3.418645 1.963297 21 O 5.031285 5.258497 5.514849 6.234401 4.377578 22 O 6.088855 6.377018 6.519709 7.394423 5.600229 6 7 8 9 10 6 C 0.000000 7 H 1.093903 0.000000 8 H 1.091066 1.756430 0.000000 9 C 1.524872 2.146328 2.146271 0.000000 10 H 2.166569 3.060265 2.518010 1.092873 0.000000 11 H 2.167280 2.492997 3.058947 1.091825 1.756513 12 C 2.533936 2.765976 2.752878 1.512204 2.126414 13 H 2.755808 2.542029 3.020470 2.174779 3.054891 14 H 3.488314 3.746207 3.777309 2.172940 2.500667 15 C 2.541052 2.787917 3.460826 3.095664 3.430233 16 H 2.773511 2.576262 3.755296 3.399807 4.012534 17 H 2.838350 3.218115 3.819153 2.813821 3.008295 18 H 3.480965 3.756885 4.273545 4.106672 4.287515 19 O 2.433585 3.360599 2.649693 3.037098 2.729223 20 H 2.709249 3.685566 3.081650 2.804138 2.270589 21 O 2.985105 3.390465 2.635664 2.398016 2.589929 22 O 4.141214 4.334412 3.746360 3.570223 3.827428 11 12 13 14 15 11 H 0.000000 12 C 2.104542 0.000000 13 H 2.536269 1.090473 0.000000 14 H 2.420051 1.089670 1.778731 0.000000 15 C 2.796513 4.497801 4.708087 5.126636 0.000000 16 H 2.972387 4.592386 4.551281 5.246300 1.090795 17 H 2.259312 4.229923 4.580923 4.648879 1.091859 18 H 3.821443 5.548571 5.789719 6.162056 1.089428 19 O 3.458255 4.409850 4.991314 5.103203 2.417998 20 H 3.084618 4.220773 4.932586 4.734445 2.515320 21 O 3.319329 1.447499 2.055053 2.052218 5.321283 22 O 4.361055 2.274880 2.480849 2.539541 6.511234 16 17 18 19 20 16 H 0.000000 17 H 1.764484 0.000000 18 H 1.770139 1.763312 0.000000 19 O 3.368058 2.692705 2.676821 0.000000 20 H 3.531411 2.378008 2.839698 0.957581 0.000000 21 O 5.545691 5.190185 6.296942 4.601810 4.540065 22 O 6.622811 6.377759 7.517179 5.888629 5.838741 21 22 21 O 0.000000 22 O 1.300050 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.037425 -2.252669 -0.261801 2 6 0 -2.486698 -1.316833 -0.592944 3 1 0 -2.453922 -1.280532 -1.681965 4 1 0 -3.528164 -1.304122 -0.273588 5 6 0 -1.740166 -0.134242 0.007269 6 6 0 -0.266162 -0.195778 -0.425610 7 1 0 -0.224197 -0.160097 -1.518125 8 1 0 0.124466 -1.168515 -0.122928 9 6 0 0.629159 0.900798 0.141095 10 1 0 0.594223 0.900312 1.233410 11 1 0 0.291451 1.885152 -0.189179 12 6 0 2.072896 0.769100 -0.289069 13 1 0 2.175635 0.664938 -1.369683 14 1 0 2.683004 1.604768 0.052703 15 6 0 -2.404836 1.176347 -0.408524 16 1 0 -2.325240 1.330432 -1.485443 17 1 0 -1.945898 2.033854 0.087675 18 1 0 -3.459922 1.158528 -0.137728 19 8 0 -1.847897 -0.303697 1.420685 20 1 0 -1.551056 0.495192 1.857292 21 8 0 2.616733 -0.429845 0.312615 22 8 0 3.835150 -0.654407 -0.081292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3949983 0.6715901 0.6431769 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 482.5948283312 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 = 482.5804357826 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000456 0.000018 0.000024 Ang= -0.05 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) = -462.044459143 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000012097 0.000021924 -0.000008243 2 6 -0.000020225 -0.000018584 -0.000030939 3 1 -0.000000757 -0.000011539 0.000022171 4 1 0.000024595 -0.000002018 -0.000008015 5 6 -0.000039530 0.000001388 -0.000077321 6 6 0.000008234 -0.000013738 0.000013910 7 1 -0.000010816 0.000001512 0.000033177 8 1 -0.000008885 0.000028018 -0.000004703 9 6 -0.000008472 0.000014822 0.000004226 10 1 0.000002844 -0.000007832 -0.000031176 11 1 -0.000001501 -0.000022485 0.000008230 12 6 -0.000003364 0.000037152 -0.000050785 13 1 0.000002739 -0.000009000 0.000048276 14 1 -0.000019973 -0.000032384 0.000006599 15 6 0.000012127 0.000011301 0.000025810 16 1 0.000001220 -0.000006866 0.000027289 17 1 -0.000011558 -0.000011364 -0.000018412 18 1 0.000029120 -0.000000243 -0.000009009 19 8 0.000091278 0.000046671 0.000058554 20 1 -0.000050413 -0.000028199 -0.000015073 21 8 -0.000062208 0.000024606 0.000042690 22 8 0.000077642 -0.000023142 -0.000037257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091278 RMS 0.000029805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088073 RMS 0.000016868 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.31D-07 DEPred=-5.83D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.69D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00219 0.00278 0.00347 0.00369 0.00465 Eigenvalues --- 0.00560 0.00927 0.03444 0.03540 0.04478 Eigenvalues --- 0.04762 0.04826 0.05278 0.05336 0.05433 Eigenvalues --- 0.05570 0.05601 0.05669 0.06299 0.07147 Eigenvalues --- 0.08468 0.08777 0.11367 0.12348 0.12502 Eigenvalues --- 0.13582 0.15872 0.15963 0.16000 0.16001 Eigenvalues --- 0.16002 0.16020 0.16142 0.16727 0.17311 Eigenvalues --- 0.21982 0.22385 0.23283 0.26611 0.28515 Eigenvalues --- 0.28990 0.29736 0.30990 0.31498 0.33839 Eigenvalues --- 0.34001 0.34129 0.34160 0.34200 0.34240 Eigenvalues --- 0.34307 0.34334 0.34346 0.34357 0.34447 Eigenvalues --- 0.35554 0.36753 0.39881 0.54542 0.56210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.04494502D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43244 -0.37212 -0.04460 -0.01516 -0.00057 Iteration 1 RMS(Cart)= 0.00099721 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00003 0.00003 -0.00008 -0.00005 2.05904 R2 2.06002 -0.00002 0.00003 -0.00007 -0.00005 2.05998 R3 2.05867 -0.00003 0.00003 -0.00008 -0.00005 2.05862 R4 2.87592 0.00002 -0.00010 0.00015 0.00005 2.87596 R5 2.90542 -0.00003 0.00010 -0.00011 -0.00001 2.90541 R6 2.88597 -0.00003 -0.00007 -0.00006 -0.00012 2.88585 R7 2.69779 0.00004 -0.00013 0.00006 -0.00007 2.69772 R8 2.06718 -0.00003 0.00001 -0.00011 -0.00011 2.06707 R9 2.06182 -0.00003 0.00003 -0.00009 -0.00007 2.06175 R10 2.88159 -0.00002 -0.00005 -0.00008 -0.00013 2.88146 R11 2.06523 -0.00003 0.00000 -0.00009 -0.00009 2.06514 R12 2.06325 -0.00002 0.00004 -0.00009 -0.00004 2.06321 R13 2.85765 -0.00001 0.00003 -0.00002 0.00001 2.85766 R14 2.06070 -0.00005 0.00002 -0.00014 -0.00012 2.06058 R15 2.05918 -0.00003 0.00006 -0.00009 -0.00004 2.05914 R16 2.73538 0.00001 -0.00009 -0.00005 -0.00015 2.73523 R17 2.06130 -0.00003 0.00001 -0.00009 -0.00008 2.06122 R18 2.06332 -0.00002 0.00004 -0.00006 -0.00003 2.06329 R19 2.05872 -0.00003 0.00004 -0.00010 -0.00006 2.05867 R20 1.80957 -0.00005 0.00004 -0.00009 -0.00006 1.80951 R21 2.45674 0.00009 0.00028 0.00013 0.00041 2.45715 A1 1.89632 -0.00001 0.00004 -0.00008 -0.00004 1.89628 A2 1.89136 0.00000 0.00003 -0.00005 -0.00002 1.89134 A3 1.92333 0.00000 0.00000 -0.00001 -0.00001 1.92332 A4 1.89780 0.00000 0.00007 0.00000 0.00007 1.89787 A5 1.93197 0.00001 -0.00004 0.00013 0.00009 1.93206 A6 1.92226 0.00000 -0.00010 0.00001 -0.00009 1.92217 A7 1.90513 0.00000 0.00000 0.00005 0.00005 1.90518 A8 1.92408 0.00000 -0.00011 0.00017 0.00006 1.92414 A9 1.83508 0.00002 -0.00002 0.00034 0.00031 1.83539 A10 1.95514 0.00000 -0.00006 -0.00007 -0.00013 1.95501 A11 1.92447 -0.00002 0.00011 -0.00041 -0.00030 1.92417 A12 1.91620 0.00000 0.00009 -0.00005 0.00004 1.91624 A13 1.89301 -0.00001 0.00006 -0.00006 0.00000 1.89301 A14 1.87635 0.00000 -0.00003 -0.00004 -0.00007 1.87628 A15 2.01472 0.00000 -0.00012 -0.00004 -0.00016 2.01456 A16 1.86754 0.00000 0.00010 0.00007 0.00016 1.86770 A17 1.90201 0.00001 -0.00003 0.00010 0.00007 1.90207 A18 1.90479 0.00000 0.00004 -0.00002 0.00002 1.90481 A19 1.93089 0.00000 -0.00001 -0.00007 -0.00008 1.93081 A20 1.93298 -0.00001 0.00000 -0.00004 -0.00004 1.93293 A21 1.97384 0.00001 -0.00004 0.00005 0.00001 1.97384 A22 1.86801 0.00000 0.00001 0.00001 0.00002 1.86802 A23 1.89104 0.00000 -0.00003 -0.00002 -0.00006 1.89098 A24 1.86269 0.00001 0.00007 0.00009 0.00016 1.86285 A25 1.96076 0.00000 0.00005 0.00007 0.00012 1.96088 A26 1.95902 0.00000 -0.00004 -0.00003 -0.00007 1.95895 A27 1.88872 0.00002 -0.00001 0.00003 0.00002 1.88874 A28 1.90849 0.00001 -0.00009 0.00009 -0.00001 1.90849 A29 1.87276 -0.00001 0.00004 -0.00006 -0.00002 1.87274 A30 1.86971 -0.00001 0.00007 -0.00011 -0.00005 1.86966 A31 1.93720 -0.00001 -0.00006 -0.00009 -0.00015 1.93705 A32 1.94691 0.00001 -0.00012 0.00014 0.00002 1.94693 A33 1.91749 0.00000 0.00003 0.00003 0.00006 1.91755 A34 1.88290 0.00000 0.00003 -0.00007 -0.00004 1.88286 A35 1.89482 0.00000 0.00003 -0.00002 0.00001 1.89483 A36 1.88279 0.00000 0.00010 0.00002 0.00012 1.88291 A37 1.90604 0.00001 -0.00011 0.00017 0.00006 1.90609 A38 1.94899 0.00000 -0.00002 -0.00001 -0.00003 1.94896 D1 1.02869 0.00000 0.00005 0.00019 0.00024 1.02893 D2 -3.09996 0.00000 -0.00011 0.00025 0.00014 -3.09981 D3 -1.03576 0.00001 -0.00007 0.00047 0.00040 -1.03535 D4 -1.06944 0.00000 0.00002 0.00021 0.00024 -1.06920 D5 1.08510 0.00000 -0.00014 0.00028 0.00014 1.08524 D6 -3.13388 0.00001 -0.00010 0.00049 0.00040 -3.13349 D7 3.11446 -0.00001 0.00002 0.00013 0.00015 3.11461 D8 -1.01418 0.00000 -0.00013 0.00019 0.00005 -1.01413 D9 1.05002 0.00001 -0.00009 0.00040 0.00031 1.05033 D10 1.03993 0.00000 -0.00061 0.00044 -0.00017 1.03976 D11 -0.97376 0.00000 -0.00074 0.00041 -0.00033 -0.97409 D12 -3.10393 0.00000 -0.00068 0.00049 -0.00019 -3.10412 D13 -1.09607 -0.00001 -0.00042 0.00023 -0.00019 -1.09626 D14 -3.10976 -0.00001 -0.00055 0.00020 -0.00034 -3.11010 D15 1.04326 -0.00001 -0.00049 0.00028 -0.00021 1.04305 D16 3.04750 0.00001 -0.00057 0.00064 0.00006 3.04757 D17 1.03382 0.00001 -0.00070 0.00061 -0.00009 1.03372 D18 -1.09635 0.00001 -0.00065 0.00069 0.00004 -1.09631 D19 -1.13753 0.00001 -0.00017 0.00010 -0.00007 -1.13759 D20 3.04530 0.00001 -0.00009 0.00017 0.00008 3.04538 D21 0.95830 0.00000 -0.00016 0.00004 -0.00012 0.95818 D22 0.98764 0.00001 -0.00030 0.00024 -0.00006 0.98758 D23 -1.11271 0.00001 -0.00022 0.00030 0.00009 -1.11263 D24 3.08347 0.00001 -0.00029 0.00017 -0.00011 3.08335 D25 3.13195 -0.00001 -0.00013 -0.00037 -0.00050 3.13144 D26 1.03159 -0.00001 -0.00005 -0.00031 -0.00036 1.03123 D27 -1.05541 -0.00002 -0.00012 -0.00044 -0.00056 -1.05597 D28 -2.94638 0.00002 0.00188 0.00274 0.00463 -2.94175 D29 1.28544 0.00002 0.00184 0.00270 0.00455 1.28999 D30 -0.87687 0.00003 0.00179 0.00310 0.00489 -0.87198 D31 0.99051 0.00000 -0.00070 -0.00049 -0.00120 0.98931 D32 -1.07786 0.00001 -0.00071 -0.00043 -0.00114 -1.07900 D33 3.11544 0.00000 -0.00078 -0.00054 -0.00132 3.11411 D34 3.12504 0.00000 -0.00073 -0.00052 -0.00126 3.12378 D35 1.05667 0.00000 -0.00074 -0.00046 -0.00120 1.05547 D36 -1.03321 -0.00001 -0.00081 -0.00057 -0.00138 -1.03459 D37 -1.12435 0.00000 -0.00061 -0.00040 -0.00102 -1.12537 D38 3.09047 0.00000 -0.00062 -0.00034 -0.00096 3.08951 D39 1.00058 0.00000 -0.00069 -0.00045 -0.00114 0.99944 D40 0.89717 -0.00001 -0.00023 -0.00050 -0.00072 0.89645 D41 3.05645 0.00000 -0.00035 -0.00035 -0.00069 3.05576 D42 -1.16718 0.00000 -0.00029 -0.00048 -0.00078 -1.16796 D43 3.04434 -0.00001 -0.00029 -0.00057 -0.00086 3.04348 D44 -1.07957 0.00000 -0.00041 -0.00042 -0.00083 -1.08039 D45 0.97999 0.00000 -0.00035 -0.00056 -0.00091 0.97908 D46 -1.23259 0.00000 -0.00025 -0.00053 -0.00078 -1.23338 D47 0.92669 0.00001 -0.00037 -0.00038 -0.00076 0.92594 D48 2.98624 0.00000 -0.00032 -0.00052 -0.00084 2.98540 D49 3.07136 -0.00001 -0.00110 -0.00197 -0.00307 3.06828 D50 0.95174 -0.00001 -0.00117 -0.00204 -0.00321 0.94853 D51 -1.09604 -0.00001 -0.00111 -0.00205 -0.00317 -1.09921 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004410 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-2.716050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038376 -2.257149 -0.242218 2 6 0 -2.487944 -1.325104 -0.583404 3 1 0 -2.452240 -1.299098 -1.672602 4 1 0 -3.530247 -1.310747 -0.266955 5 6 0 -1.744625 -0.135896 0.007718 6 6 0 -0.269410 -0.199289 -0.420719 7 1 0 -0.224636 -0.173878 -1.513354 8 1 0 0.121841 -1.168450 -0.107674 9 6 0 0.622555 0.904014 0.137984 10 1 0 0.583667 0.914504 1.230069 11 1 0 0.284813 1.884520 -0.203436 12 6 0 2.068013 0.769619 -0.285534 13 1 0 2.174903 0.653819 -1.364497 14 1 0 2.675703 1.609804 0.049334 15 6 0 -2.409885 1.169812 -0.422016 16 1 0 -2.327476 1.313849 -1.500069 17 1 0 -1.953374 2.032527 0.067315 18 1 0 -3.465672 1.153103 -0.154014 19 8 0 -1.855364 -0.292092 1.422391 20 1 0 -1.564628 0.512792 1.851972 21 8 0 2.611305 -0.421833 0.331155 22 8 0 3.830352 -0.651026 -0.058823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089600 0.000000 3 H 1.770633 1.090093 0.000000 4 H 1.766909 1.089376 1.771462 0.000000 5 C 2.156031 1.521895 2.162691 2.155033 0.000000 6 C 2.719539 2.493155 2.746186 3.448484 1.537477 7 H 3.040634 2.704199 2.500740 3.711205 2.150690 8 H 2.422789 2.657412 3.015288 3.658328 2.136160 9 C 4.149465 3.894172 4.193601 4.723866 2.588807 10 H 4.370597 4.211807 4.747869 4.910917 2.831682 11 H 4.748908 4.258432 4.448070 4.976790 2.871460 12 C 5.101533 5.023280 5.161030 5.972335 3.929652 13 H 5.242610 5.125269 5.031825 6.132932 4.227212 14 H 6.104168 5.973048 6.141871 6.866110 4.752736 15 C 3.451725 2.501348 2.767901 2.726247 1.527127 16 H 3.797077 2.798231 2.621608 3.139384 2.171382 17 H 4.301669 3.461630 3.791556 3.711568 2.179263 18 H 3.697942 2.698488 3.057195 2.467282 2.156312 19 O 2.581834 2.343179 3.308973 2.587814 1.427571 20 H 3.504660 3.187701 4.061210 3.417427 1.963280 21 O 5.031568 5.258769 5.515806 6.234305 4.377270 22 O 6.087301 6.375770 6.518838 7.393035 5.599121 6 7 8 9 10 6 C 0.000000 7 H 1.093847 0.000000 8 H 1.091031 1.756461 0.000000 9 C 1.524804 2.146276 2.146199 0.000000 10 H 2.166419 3.060114 2.518241 1.092827 0.000000 11 H 2.167172 2.492473 3.058816 1.091801 1.756468 12 C 2.533891 2.766581 2.752332 1.512210 2.126342 13 H 2.755572 2.542642 3.019161 2.174817 3.054794 14 H 3.488188 3.746396 3.776978 2.172882 2.500838 15 C 2.540881 2.787801 3.460624 3.095149 3.428690 16 H 2.773126 2.575936 3.754961 3.399099 4.010971 17 H 2.838118 3.217960 3.818821 2.813174 3.006417 18 H 3.480832 3.756727 4.273408 4.106204 4.285996 19 O 2.433293 3.360334 2.649235 3.036520 2.727954 20 H 2.711047 3.686802 3.083986 2.806168 2.272290 21 O 2.985524 3.392087 2.635799 2.397980 2.589432 22 O 4.140421 4.334313 3.744752 3.570272 3.827936 11 12 13 14 15 11 H 0.000000 12 C 2.104649 0.000000 13 H 2.536756 1.090411 0.000000 14 H 2.419859 1.089649 1.778659 0.000000 15 C 2.796423 4.497817 4.709013 5.126302 0.000000 16 H 2.971696 4.592560 4.552520 5.245955 1.090751 17 H 2.259357 4.229775 4.581877 4.648373 1.091845 18 H 3.821459 5.548516 5.790565 6.161689 1.089399 19 O 3.458513 4.408756 4.990445 5.102260 2.417952 20 H 3.086547 4.222674 4.934537 4.736385 2.513395 21 O 3.319279 1.447422 2.054923 2.052101 5.320991 22 O 4.361279 2.274966 2.479500 2.540919 6.510601 16 17 18 19 20 16 H 0.000000 17 H 1.764410 0.000000 18 H 1.770083 1.763354 0.000000 19 O 3.367894 2.692524 2.677076 0.000000 20 H 3.529846 2.376072 2.836891 0.957552 0.000000 21 O 5.545947 5.189391 6.296464 4.599865 4.541456 22 O 6.622446 6.377214 7.516377 5.886442 5.840498 21 22 21 O 0.000000 22 O 1.300265 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.037093 -2.252828 -0.262139 2 6 0 -2.486581 -1.316996 -0.592906 3 1 0 -2.454273 -1.280534 -1.681909 4 1 0 -3.527864 -1.304434 -0.273041 5 6 0 -1.739936 -0.134439 0.007298 6 6 0 -0.266156 -0.195476 -0.426388 7 1 0 -0.224791 -0.159586 -1.518863 8 1 0 0.124881 -1.168081 -0.123935 9 6 0 0.628925 0.901314 0.140101 10 1 0 0.593487 0.901322 1.232353 11 1 0 0.291321 1.885472 -0.190786 12 6 0 2.072876 0.769267 -0.289258 13 1 0 2.176226 0.663745 -1.369619 14 1 0 2.682654 1.605452 0.051771 15 6 0 -2.404932 1.176152 -0.407729 16 1 0 -2.325739 1.330476 -1.484599 17 1 0 -1.945818 2.033558 0.088449 18 1 0 -3.459890 1.158132 -0.136566 19 8 0 -1.846415 -0.304132 1.420743 20 1 0 -1.553334 0.496222 1.857140 21 8 0 2.616633 -0.428728 0.314202 22 8 0 3.834164 -0.655620 -0.081816 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3939803 0.6717796 0.6433368 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 482.6095049365 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 = 482.5951116995 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000031 -0.000012 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) = -462.044459475 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -0.000001896 0.000005281 -0.000000477 2 6 -0.000012220 0.000002240 0.000012061 3 1 0.000002086 -0.000002932 0.000008275 4 1 0.000003634 -0.000007161 -0.000009651 5 6 0.000012496 0.000018020 -0.000092937 6 6 -0.000017104 -0.000008730 0.000025176 7 1 0.000003371 -0.000008419 -0.000002078 8 1 0.000001818 0.000005294 -0.000005700 9 6 0.000017041 0.000008686 0.000004345 10 1 -0.000005810 -0.000006134 -0.000004651 11 1 0.000007853 -0.000007051 0.000003256 12 6 -0.000011865 0.000056078 -0.000049477 13 1 -0.000000274 -0.000007171 0.000013590 14 1 -0.000010666 -0.000010597 0.000009445 15 6 0.000002745 -0.000001686 0.000017593 16 1 -0.000005130 0.000005003 0.000001590 17 1 -0.000009378 -0.000001318 -0.000011664 18 1 0.000006932 0.000005848 -0.000002815 19 8 0.000028171 0.000002447 0.000075792 20 1 -0.000026428 -0.000017102 -0.000011531 21 8 0.000121008 -0.000047279 -0.000007796 22 8 -0.000106384 0.000016685 0.000027655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121008 RMS 0.000028968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110918 RMS 0.000014198 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.32D-07 DEPred=-2.72D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00207 0.00271 0.00316 0.00358 0.00432 Eigenvalues --- 0.00503 0.00917 0.03447 0.03542 0.04504 Eigenvalues --- 0.04792 0.04831 0.05276 0.05333 0.05432 Eigenvalues --- 0.05572 0.05601 0.05678 0.06440 0.07197 Eigenvalues --- 0.08465 0.08793 0.11377 0.12427 0.12509 Eigenvalues --- 0.13570 0.15886 0.15992 0.16000 0.16001 Eigenvalues --- 0.16017 0.16134 0.16151 0.16707 0.17283 Eigenvalues --- 0.21989 0.22375 0.23347 0.26411 0.28532 Eigenvalues --- 0.29048 0.29813 0.30862 0.31869 0.33873 Eigenvalues --- 0.33999 0.34152 0.34157 0.34227 0.34241 Eigenvalues --- 0.34318 0.34332 0.34349 0.34362 0.34491 Eigenvalues --- 0.34795 0.36906 0.40181 0.54243 0.67867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.58772104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27063 -0.24091 -0.03277 0.00405 -0.00100 Iteration 1 RMS(Cart)= 0.00059524 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 -0.00001 -0.00002 0.00000 -0.00002 2.05903 R2 2.05998 -0.00001 -0.00001 -0.00002 -0.00003 2.05995 R3 2.05862 -0.00001 -0.00001 -0.00001 -0.00002 2.05860 R4 2.87596 0.00000 0.00001 -0.00004 -0.00003 2.87594 R5 2.90541 0.00000 0.00000 0.00002 0.00002 2.90543 R6 2.88585 0.00001 -0.00004 0.00002 -0.00002 2.88583 R7 2.69772 0.00007 -0.00002 0.00012 0.00009 2.69781 R8 2.06707 0.00000 -0.00003 0.00002 -0.00001 2.06706 R9 2.06175 -0.00001 -0.00002 0.00000 -0.00002 2.06173 R10 2.88146 0.00001 -0.00004 0.00001 -0.00002 2.88144 R11 2.06514 0.00000 -0.00003 0.00000 -0.00003 2.06511 R12 2.06321 -0.00001 -0.00001 -0.00002 -0.00003 2.06318 R13 2.85766 -0.00001 0.00000 -0.00002 -0.00002 2.85764 R14 2.06058 -0.00001 -0.00003 -0.00002 -0.00005 2.06052 R15 2.05914 -0.00001 -0.00001 -0.00001 -0.00002 2.05912 R16 2.73523 0.00004 -0.00004 0.00007 0.00002 2.73525 R17 2.06122 0.00000 -0.00002 0.00000 -0.00002 2.06120 R18 2.06329 -0.00001 -0.00001 -0.00002 -0.00002 2.06326 R19 2.05867 -0.00001 -0.00001 0.00000 -0.00002 2.05865 R20 1.80951 -0.00003 -0.00001 -0.00005 -0.00006 1.80945 R21 2.45715 -0.00011 0.00013 -0.00017 -0.00004 2.45711 A1 1.89628 0.00000 -0.00001 -0.00002 -0.00003 1.89625 A2 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A3 1.92332 0.00000 0.00000 -0.00004 -0.00004 1.92328 A4 1.89787 -0.00001 0.00002 0.00000 0.00002 1.89789 A5 1.93206 0.00000 0.00002 -0.00005 -0.00002 1.93203 A6 1.92217 0.00002 -0.00003 0.00010 0.00008 1.92224 A7 1.90518 0.00000 0.00001 -0.00003 -0.00002 1.90516 A8 1.92414 0.00000 0.00001 -0.00001 0.00000 1.92414 A9 1.83539 0.00000 0.00008 -0.00011 -0.00003 1.83537 A10 1.95501 0.00001 -0.00004 0.00011 0.00007 1.95507 A11 1.92417 0.00000 -0.00007 -0.00002 -0.00010 1.92407 A12 1.91624 0.00000 0.00002 0.00005 0.00006 1.91630 A13 1.89301 0.00000 0.00000 0.00004 0.00004 1.89305 A14 1.87628 0.00000 -0.00001 0.00000 -0.00002 1.87626 A15 2.01456 0.00001 -0.00005 0.00005 0.00000 2.01456 A16 1.86770 0.00000 0.00005 -0.00007 -0.00002 1.86768 A17 1.90207 0.00000 0.00001 0.00003 0.00004 1.90211 A18 1.90481 -0.00001 0.00001 -0.00005 -0.00004 1.90478 A19 1.93081 -0.00001 -0.00002 -0.00008 -0.00010 1.93071 A20 1.93293 0.00000 -0.00001 0.00005 0.00004 1.93297 A21 1.97384 0.00000 0.00000 0.00000 0.00000 1.97384 A22 1.86802 0.00000 0.00001 0.00002 0.00002 1.86805 A23 1.89098 0.00001 -0.00002 0.00007 0.00005 1.89104 A24 1.86285 -0.00001 0.00005 -0.00006 -0.00001 1.86285 A25 1.96088 0.00000 0.00003 0.00004 0.00008 1.96096 A26 1.95895 0.00000 -0.00002 -0.00006 -0.00008 1.95887 A27 1.88874 0.00000 0.00001 -0.00005 -0.00004 1.88870 A28 1.90849 0.00001 0.00000 0.00007 0.00007 1.90855 A29 1.87274 0.00000 -0.00001 -0.00001 -0.00002 1.87272 A30 1.86966 0.00000 -0.00001 0.00000 -0.00001 1.86965 A31 1.93705 0.00001 -0.00005 0.00003 -0.00001 1.93704 A32 1.94693 0.00001 0.00000 0.00005 0.00004 1.94697 A33 1.91755 0.00000 0.00002 0.00004 0.00006 1.91761 A34 1.88286 -0.00001 -0.00001 -0.00005 -0.00006 1.88280 A35 1.89483 -0.00001 0.00000 -0.00005 -0.00005 1.89478 A36 1.88291 -0.00001 0.00004 -0.00002 0.00001 1.88293 A37 1.90609 0.00000 0.00001 -0.00002 -0.00001 1.90609 A38 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 D1 1.02893 -0.00001 0.00008 0.00030 0.00038 1.02931 D2 -3.09981 0.00000 0.00005 0.00041 0.00046 -3.09936 D3 -1.03535 0.00000 0.00012 0.00040 0.00051 -1.03484 D4 -1.06920 0.00000 0.00008 0.00038 0.00046 -1.06875 D5 1.08524 0.00001 0.00004 0.00049 0.00053 1.08577 D6 -3.13349 0.00001 0.00011 0.00048 0.00059 -3.13289 D7 3.11461 0.00000 0.00006 0.00034 0.00040 3.11501 D8 -1.01413 0.00001 0.00002 0.00046 0.00048 -1.01365 D9 1.05033 0.00000 0.00009 0.00044 0.00053 1.05087 D10 1.03976 0.00000 -0.00014 0.00024 0.00010 1.03985 D11 -0.97409 0.00001 -0.00019 0.00030 0.00012 -0.97397 D12 -3.10412 0.00001 -0.00016 0.00034 0.00018 -3.10394 D13 -1.09626 0.00000 -0.00013 0.00019 0.00007 -1.09619 D14 -3.11010 0.00000 -0.00018 0.00026 0.00008 -3.11002 D15 1.04305 0.00000 -0.00015 0.00029 0.00014 1.04320 D16 3.04757 -0.00001 -0.00007 0.00007 0.00001 3.04757 D17 1.03372 0.00000 -0.00012 0.00014 0.00002 1.03374 D18 -1.09631 0.00000 -0.00009 0.00017 0.00009 -1.09622 D19 -1.13759 0.00000 -0.00001 0.00032 0.00031 -1.13728 D20 3.04538 0.00000 0.00004 0.00033 0.00037 3.04575 D21 0.95818 0.00000 -0.00002 0.00030 0.00028 0.95846 D22 0.98758 0.00000 -0.00001 0.00035 0.00034 0.98792 D23 -1.11263 0.00000 0.00003 0.00036 0.00039 -1.11223 D24 3.08335 0.00000 -0.00003 0.00034 0.00031 3.08366 D25 3.13144 0.00000 -0.00012 0.00043 0.00031 3.13175 D26 1.03123 0.00000 -0.00008 0.00044 0.00036 1.03160 D27 -1.05597 0.00000 -0.00014 0.00042 0.00028 -1.05569 D28 -2.94175 0.00001 0.00136 0.00164 0.00300 -2.93876 D29 1.28999 0.00002 0.00133 0.00175 0.00308 1.29307 D30 -0.87198 0.00001 0.00142 0.00159 0.00301 -0.86897 D31 0.98931 0.00000 -0.00032 0.00019 -0.00013 0.98918 D32 -1.07900 0.00000 -0.00030 0.00018 -0.00012 -1.07912 D33 3.11411 0.00000 -0.00036 0.00022 -0.00014 3.11398 D34 3.12378 0.00000 -0.00034 0.00029 -0.00005 3.12373 D35 1.05547 0.00000 -0.00033 0.00029 -0.00004 1.05543 D36 -1.03459 0.00001 -0.00039 0.00033 -0.00006 -1.03465 D37 -1.12537 0.00000 -0.00027 0.00020 -0.00008 -1.12545 D38 3.08951 0.00000 -0.00026 0.00019 -0.00007 3.08944 D39 0.99944 0.00000 -0.00032 0.00023 -0.00008 0.99935 D40 0.89645 0.00000 -0.00021 -0.00012 -0.00033 0.89611 D41 3.05576 0.00001 -0.00020 -0.00004 -0.00024 3.05552 D42 -1.16796 0.00000 -0.00023 -0.00010 -0.00033 -1.16829 D43 3.04348 -0.00001 -0.00025 -0.00017 -0.00042 3.04306 D44 -1.08039 0.00000 -0.00025 -0.00009 -0.00033 -1.08073 D45 0.97908 0.00000 -0.00027 -0.00015 -0.00042 0.97865 D46 -1.23338 0.00000 -0.00023 -0.00015 -0.00037 -1.23375 D47 0.92594 0.00000 -0.00022 -0.00006 -0.00028 0.92565 D48 2.98540 0.00000 -0.00024 -0.00013 -0.00037 2.98503 D49 3.06828 0.00000 -0.00089 -0.00103 -0.00192 3.06637 D50 0.94853 0.00000 -0.00093 -0.00104 -0.00198 0.94655 D51 -1.09921 -0.00001 -0.00092 -0.00112 -0.00204 -1.10125 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004187 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-8.444698D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038218 -2.257128 -0.241898 2 6 0 -2.487682 -1.325151 -0.583376 3 1 0 -2.451630 -1.299358 -1.672551 4 1 0 -3.530071 -1.310747 -0.267246 5 6 0 -1.744458 -0.135888 0.007716 6 6 0 -0.269253 -0.199150 -0.420814 7 1 0 -0.224499 -0.173625 -1.513441 8 1 0 0.122048 -1.168321 -0.107903 9 6 0 0.622689 0.904078 0.138038 10 1 0 0.583682 0.914369 1.230104 11 1 0 0.284998 1.884627 -0.203260 12 6 0 2.068155 0.769708 -0.285424 13 1 0 2.175154 0.653681 -1.364323 14 1 0 2.675718 1.609997 0.049383 15 6 0 -2.409932 1.169744 -0.421878 16 1 0 -2.327930 1.313679 -1.499966 17 1 0 -1.953273 2.032545 0.067134 18 1 0 -3.465621 1.153059 -0.153528 19 8 0 -1.854976 -0.292246 1.422439 20 1 0 -1.566843 0.513576 1.851946 21 8 0 2.611483 -0.421589 0.331562 22 8 0 3.829732 -0.652058 -0.060088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089589 0.000000 3 H 1.770594 1.090077 0.000000 4 H 1.766891 1.089366 1.771453 0.000000 5 C 2.155982 1.521880 2.162650 2.155066 0.000000 6 C 2.719655 2.493138 2.745920 3.448502 1.537489 7 H 3.040951 2.704262 2.500541 3.711179 2.150725 8 H 2.422851 2.657323 3.014816 3.658367 2.136149 9 C 4.149458 3.894138 4.193424 4.723888 2.588803 10 H 4.370303 4.211584 4.747538 4.910821 2.831521 11 H 4.748996 4.258512 4.448114 4.976873 2.871530 12 C 5.101562 5.023233 5.160777 5.972333 3.929639 13 H 5.242629 5.125203 5.031551 6.132875 4.227207 14 H 6.104154 5.972954 6.141588 6.866063 4.752664 15 C 3.451669 2.501326 2.768102 2.726070 1.527116 16 H 3.797016 2.798050 2.621650 3.138846 2.171356 17 H 4.301629 3.461630 3.791629 3.711564 2.179275 18 H 3.697926 2.698640 3.057770 2.467270 2.156336 19 O 2.581541 2.343182 3.308963 2.588112 1.427621 20 H 3.504736 3.187421 4.060992 3.416634 1.963296 21 O 5.031677 5.258804 5.515620 6.234409 4.377297 22 O 6.086226 6.374685 6.517250 7.392123 5.598449 6 7 8 9 10 6 C 0.000000 7 H 1.093841 0.000000 8 H 1.091019 1.756432 0.000000 9 C 1.524791 2.146288 2.146151 0.000000 10 H 2.166322 3.060053 2.518128 1.092811 0.000000 11 H 2.167176 2.492501 3.058780 1.091785 1.756458 12 C 2.533869 2.766616 2.752236 1.512200 2.126361 13 H 2.755477 2.542638 3.018862 2.174842 3.054798 14 H 3.488116 3.746330 3.776906 2.172811 2.500922 15 C 2.540941 2.787879 3.460644 3.095299 3.428700 16 H 2.773332 2.576175 3.755071 3.399556 4.011261 17 H 2.838042 3.217774 3.818788 2.813192 3.006486 18 H 3.480902 3.756903 4.273436 4.106249 4.285822 19 O 2.433263 3.360345 2.649166 3.036396 2.727631 20 H 2.712408 3.687812 3.085796 2.807851 2.274222 21 O 2.985663 3.392391 2.635910 2.397946 2.589235 22 O 4.139677 4.333350 3.743759 3.570145 3.828202 11 12 13 14 15 11 H 0.000000 12 C 2.104624 0.000000 13 H 2.536924 1.090383 0.000000 14 H 2.419668 1.089639 1.778671 0.000000 15 C 2.796695 4.497990 4.709304 5.126377 0.000000 16 H 2.972343 4.593101 4.553214 5.246406 1.090741 17 H 2.259392 4.229768 4.581948 4.648271 1.091831 18 H 3.821624 5.548606 5.790833 6.161656 1.089389 19 O 3.458492 4.408572 4.990268 5.102059 2.418035 20 H 3.087551 4.224591 4.936250 4.738217 2.512295 21 O 3.319216 1.447434 2.054900 2.052095 5.321148 22 O 4.361239 2.274939 2.478631 2.541776 6.510243 16 17 18 19 20 16 H 0.000000 17 H 1.764353 0.000000 18 H 1.770038 1.763345 0.000000 19 O 3.367956 2.692799 2.677079 0.000000 20 H 3.529126 2.375321 2.834823 0.957520 0.000000 21 O 5.546480 5.189383 6.296508 4.599565 4.543623 22 O 6.622248 6.377023 7.515940 5.885853 5.842739 21 22 21 O 0.000000 22 O 1.300245 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036793 -2.252988 -0.261044 2 6 0 -2.486214 -1.317389 -0.592527 3 1 0 -2.453453 -1.281580 -1.681523 4 1 0 -3.527617 -1.304724 -0.273090 5 6 0 -1.739811 -0.134478 0.007241 6 6 0 -0.265993 -0.195452 -0.426367 7 1 0 -0.224541 -0.159889 -1.518843 8 1 0 0.125135 -1.167914 -0.123614 9 6 0 0.628929 0.901557 0.139913 10 1 0 0.593264 0.901808 1.232142 11 1 0 0.291338 1.885598 -0.191284 12 6 0 2.072940 0.769466 -0.289192 13 1 0 2.176515 0.663286 -1.369438 14 1 0 2.682497 1.605938 0.051498 15 6 0 -2.405074 1.175819 -0.408244 16 1 0 -2.326193 1.329610 -1.485204 17 1 0 -1.945925 2.033549 0.087312 18 1 0 -3.459959 1.157852 -0.136831 19 8 0 -1.846196 -0.303768 1.420792 20 1 0 -1.555819 0.497726 1.856835 21 8 0 2.616763 -0.428093 0.315106 22 8 0 3.833544 -0.656315 -0.082381 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3933459 0.6718530 0.6433959 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 482.6125091211 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 = 482.5981158276 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000012 -0.000015 Ang= 0.02 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) = -462.044459592 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.000000540 -0.000001015 0.000001975 2 6 -0.000007937 -0.000002158 0.000002220 3 1 -0.000000864 -0.000005152 -0.000003921 4 1 -0.000000963 -0.000004366 -0.000005826 5 6 0.000009672 0.000003737 -0.000069698 6 6 -0.000023884 0.000003217 0.000025203 7 1 0.000001002 -0.000006392 -0.000007714 8 1 0.000002134 -0.000002345 -0.000002262 9 6 0.000011654 0.000003321 0.000004740 10 1 -0.000007665 -0.000003489 0.000002321 11 1 0.000000846 0.000002738 -0.000000177 12 6 -0.000026344 0.000043994 -0.000026140 13 1 0.000001160 -0.000005749 0.000001286 14 1 0.000000063 -0.000004006 0.000007343 15 6 0.000010420 -0.000005710 0.000016288 16 1 -0.000002050 0.000002603 -0.000002982 17 1 -0.000002734 0.000006677 -0.000004115 18 1 -0.000000905 0.000000424 0.000000445 19 8 0.000013734 0.000001081 0.000046057 20 1 -0.000003752 0.000004398 0.000002621 21 8 0.000109017 -0.000040301 -0.000017396 22 8 -0.000083146 0.000008493 0.000029729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109017 RMS 0.000022921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088313 RMS 0.000011396 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.17D-07 DEPred=-8.44D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.62D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00259 0.00294 0.00366 0.00428 Eigenvalues --- 0.00492 0.00915 0.03455 0.03544 0.04494 Eigenvalues --- 0.04768 0.04833 0.05263 0.05288 0.05438 Eigenvalues --- 0.05573 0.05594 0.05675 0.06611 0.07268 Eigenvalues --- 0.08481 0.08803 0.11397 0.12443 0.12480 Eigenvalues --- 0.13567 0.15845 0.15994 0.15998 0.16007 Eigenvalues --- 0.16024 0.16123 0.16142 0.16672 0.17279 Eigenvalues --- 0.21987 0.22427 0.23405 0.27031 0.28556 Eigenvalues --- 0.29275 0.29875 0.30532 0.31966 0.33868 Eigenvalues --- 0.34011 0.34154 0.34166 0.34232 0.34242 Eigenvalues --- 0.34318 0.34345 0.34353 0.34438 0.34471 Eigenvalues --- 0.35298 0.37241 0.39462 0.53902 0.64588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.25897471D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54057 -0.43998 -0.28407 0.15928 0.02421 Iteration 1 RMS(Cart)= 0.00082452 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00000 -0.00002 0.00002 0.00000 2.05902 R2 2.05995 0.00000 -0.00003 0.00003 0.00001 2.05995 R3 2.05860 0.00000 -0.00003 0.00002 -0.00001 2.05859 R4 2.87594 0.00002 0.00005 -0.00003 0.00002 2.87595 R5 2.90543 -0.00002 -0.00003 -0.00006 -0.00008 2.90535 R6 2.88583 0.00000 0.00002 -0.00008 -0.00006 2.88577 R7 2.69781 0.00005 0.00009 0.00008 0.00018 2.69799 R8 2.06706 0.00001 -0.00002 0.00004 0.00002 2.06708 R9 2.06173 0.00000 -0.00002 0.00002 0.00000 2.06172 R10 2.88144 0.00001 0.00000 -0.00001 -0.00001 2.88143 R11 2.06511 0.00000 -0.00002 0.00001 -0.00001 2.06510 R12 2.06318 0.00000 -0.00003 0.00004 0.00000 2.06318 R13 2.85764 0.00000 -0.00001 0.00001 0.00000 2.85764 R14 2.06052 0.00000 -0.00004 0.00001 -0.00003 2.06049 R15 2.05912 0.00000 -0.00003 0.00002 -0.00001 2.05911 R16 2.73525 0.00004 0.00003 0.00013 0.00016 2.73541 R17 2.06120 0.00000 -0.00002 0.00002 0.00000 2.06120 R18 2.06326 0.00000 -0.00002 0.00003 0.00000 2.06326 R19 2.05865 0.00000 -0.00003 0.00003 0.00000 2.05865 R20 1.80945 0.00000 -0.00005 0.00004 -0.00001 1.80944 R21 2.45711 -0.00009 -0.00011 -0.00002 -0.00013 2.45698 A1 1.89625 0.00000 -0.00004 0.00001 -0.00003 1.89622 A2 1.89134 0.00000 -0.00002 0.00001 -0.00001 1.89133 A3 1.92328 0.00000 -0.00002 -0.00005 -0.00006 1.92322 A4 1.89789 -0.00001 -0.00002 0.00000 -0.00001 1.89787 A5 1.93203 0.00001 0.00001 0.00001 0.00002 1.93206 A6 1.92224 0.00001 0.00008 0.00001 0.00009 1.92233 A7 1.90516 0.00000 0.00000 0.00004 0.00004 1.90520 A8 1.92414 0.00000 0.00006 -0.00001 0.00006 1.92419 A9 1.83537 0.00001 0.00004 0.00003 0.00006 1.83543 A10 1.95507 0.00000 0.00003 0.00001 0.00005 1.95512 A11 1.92407 -0.00001 -0.00013 -0.00002 -0.00015 1.92392 A12 1.91630 0.00000 0.00000 -0.00006 -0.00005 1.91625 A13 1.89305 0.00000 0.00000 0.00004 0.00003 1.89309 A14 1.87626 0.00000 0.00000 0.00001 0.00001 1.87628 A15 2.01456 0.00000 0.00002 -0.00006 -0.00004 2.01452 A16 1.86768 0.00000 -0.00004 -0.00001 -0.00005 1.86763 A17 1.90211 0.00001 0.00004 0.00004 0.00008 1.90219 A18 1.90478 0.00000 -0.00002 -0.00003 -0.00005 1.90473 A19 1.93071 -0.00001 -0.00006 -0.00008 -0.00014 1.93057 A20 1.93297 0.00000 0.00001 0.00003 0.00004 1.93301 A21 1.97384 0.00000 0.00002 -0.00001 0.00001 1.97385 A22 1.86805 0.00000 0.00001 0.00001 0.00002 1.86807 A23 1.89104 0.00001 0.00005 0.00004 0.00009 1.89113 A24 1.86285 0.00000 -0.00002 0.00001 -0.00001 1.86284 A25 1.96096 0.00000 0.00003 0.00004 0.00007 1.96102 A26 1.95887 0.00000 -0.00004 0.00000 -0.00003 1.95884 A27 1.88870 0.00001 -0.00002 0.00004 0.00002 1.88872 A28 1.90855 0.00000 0.00006 0.00003 0.00009 1.90865 A29 1.87272 -0.00001 -0.00002 -0.00007 -0.00009 1.87263 A30 1.86965 0.00000 -0.00003 -0.00005 -0.00008 1.86957 A31 1.93704 0.00000 0.00001 -0.00002 -0.00001 1.93703 A32 1.94697 0.00001 0.00007 0.00002 0.00009 1.94706 A33 1.91761 0.00000 0.00003 -0.00004 -0.00001 1.91760 A34 1.88280 -0.00001 -0.00005 0.00001 -0.00005 1.88275 A35 1.89478 0.00000 -0.00004 0.00000 -0.00004 1.89475 A36 1.88293 0.00000 -0.00002 0.00003 0.00001 1.88294 A37 1.90609 0.00000 0.00006 -0.00010 -0.00003 1.90605 A38 1.94893 0.00002 0.00000 0.00010 0.00010 1.94903 D1 1.02931 0.00000 0.00020 0.00038 0.00057 1.02988 D2 -3.09936 0.00000 0.00028 0.00042 0.00069 -3.09867 D3 -1.03484 0.00000 0.00033 0.00036 0.00070 -1.03414 D4 -1.06875 0.00000 0.00025 0.00039 0.00064 -1.06811 D5 1.08577 0.00000 0.00033 0.00043 0.00076 1.08653 D6 -3.13289 0.00000 0.00039 0.00038 0.00076 -3.13213 D7 3.11501 0.00000 0.00021 0.00037 0.00058 3.11560 D8 -1.01365 0.00000 0.00029 0.00041 0.00070 -1.01295 D9 1.05087 0.00000 0.00035 0.00036 0.00071 1.05157 D10 1.03985 0.00000 0.00019 0.00053 0.00072 1.04058 D11 -0.97397 0.00000 0.00024 0.00051 0.00075 -0.97322 D12 -3.10394 0.00000 0.00026 0.00057 0.00083 -3.10311 D13 -1.09619 0.00000 0.00010 0.00050 0.00059 -1.09560 D14 -3.11002 0.00000 0.00014 0.00048 0.00062 -3.10940 D15 1.04320 0.00000 0.00016 0.00054 0.00070 1.04390 D16 3.04757 0.00000 0.00016 0.00057 0.00074 3.04831 D17 1.03374 0.00000 0.00021 0.00056 0.00077 1.03451 D18 -1.09622 0.00001 0.00023 0.00062 0.00084 -1.09538 D19 -1.13728 0.00000 0.00029 0.00010 0.00039 -1.13690 D20 3.04575 0.00000 0.00030 0.00009 0.00039 3.04614 D21 0.95846 0.00000 0.00027 0.00006 0.00033 0.95879 D22 0.98792 0.00001 0.00035 0.00016 0.00051 0.98843 D23 -1.11223 0.00000 0.00037 0.00015 0.00052 -1.11172 D24 3.08366 0.00000 0.00033 0.00012 0.00045 3.08411 D25 3.13175 0.00000 0.00021 0.00010 0.00031 3.13206 D26 1.03160 0.00000 0.00022 0.00009 0.00032 1.03191 D27 -1.05569 -0.00001 0.00019 0.00007 0.00025 -1.05544 D28 -2.93876 0.00000 0.00133 0.00045 0.00177 -2.93698 D29 1.29307 0.00000 0.00137 0.00039 0.00177 1.29484 D30 -0.86897 0.00000 0.00142 0.00043 0.00185 -0.86712 D31 0.98918 0.00000 0.00010 0.00029 0.00039 0.98957 D32 -1.07912 0.00000 0.00012 0.00032 0.00044 -1.07869 D33 3.11398 0.00000 0.00013 0.00029 0.00041 3.11439 D34 3.12373 0.00000 0.00014 0.00034 0.00047 3.12421 D35 1.05543 0.00000 0.00016 0.00036 0.00052 1.05595 D36 -1.03465 0.00000 0.00017 0.00033 0.00049 -1.03416 D37 -1.12545 0.00000 0.00010 0.00034 0.00044 -1.12501 D38 3.08944 0.00000 0.00013 0.00036 0.00048 3.08992 D39 0.99935 0.00000 0.00013 0.00033 0.00046 0.99981 D40 0.89611 0.00000 -0.00016 0.00017 0.00000 0.89612 D41 3.05552 0.00001 -0.00008 0.00024 0.00015 3.05567 D42 -1.16829 0.00000 -0.00015 0.00021 0.00005 -1.16824 D43 3.04306 0.00000 -0.00020 0.00009 -0.00011 3.04295 D44 -1.08073 0.00000 -0.00011 0.00016 0.00004 -1.08068 D45 0.97865 0.00000 -0.00018 0.00013 -0.00006 0.97860 D46 -1.23375 0.00000 -0.00018 0.00013 -0.00005 -1.23380 D47 0.92565 0.00000 -0.00010 0.00020 0.00010 0.92576 D48 2.98503 0.00000 -0.00016 0.00017 0.00000 2.98504 D49 3.06637 0.00000 -0.00090 -0.00023 -0.00114 3.06523 D50 0.94655 0.00000 -0.00092 -0.00026 -0.00118 0.94537 D51 -1.10125 0.00000 -0.00097 -0.00024 -0.00121 -1.10246 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003901 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.991163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038271 -2.257107 -0.240822 2 6 0 -2.487486 -1.325317 -0.583126 3 1 0 -2.450860 -1.300255 -1.672303 4 1 0 -3.530039 -1.310650 -0.267571 5 6 0 -1.744379 -0.135786 0.007599 6 6 0 -0.269182 -0.199013 -0.420808 7 1 0 -0.224290 -0.173094 -1.513431 8 1 0 0.122014 -1.168339 -0.108250 9 6 0 0.622786 0.903870 0.138672 10 1 0 0.583863 0.913267 1.230742 11 1 0 0.284982 1.884664 -0.201818 12 6 0 2.068185 0.769913 -0.285143 13 1 0 2.175074 0.654670 -1.364120 14 1 0 2.675744 1.609941 0.050307 15 6 0 -2.409975 1.169655 -0.422263 16 1 0 -2.328385 1.313137 -1.500443 17 1 0 -1.953162 2.032706 0.066165 18 1 0 -3.465571 1.153073 -0.153544 19 8 0 -1.854753 -0.291705 1.422475 20 1 0 -1.568184 0.514866 1.851606 21 8 0 2.611753 -0.421890 0.330852 22 8 0 3.829408 -0.652803 -0.062152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089587 0.000000 3 H 1.770575 1.090081 0.000000 4 H 1.766881 1.089361 1.771442 0.000000 5 C 2.155943 1.521890 2.162678 2.155135 0.000000 6 C 2.719894 2.493147 2.745668 3.448537 1.537445 7 H 3.041903 2.704652 2.500670 3.711358 2.150720 8 H 2.422771 2.656998 3.013858 3.658296 2.136120 9 C 4.149339 3.894105 4.193459 4.723884 2.588732 10 H 4.369480 4.211242 4.747304 4.910696 2.831484 11 H 4.749031 4.258633 4.448693 4.976821 2.871303 12 C 5.101744 5.023238 5.160579 5.972367 3.929584 13 H 5.243331 5.125404 5.031498 6.132961 4.227120 14 H 6.104159 5.972932 6.141555 6.866050 4.752565 15 C 3.451635 2.501354 2.768525 2.725873 1.527081 16 H 3.797032 2.797896 2.621899 3.138184 2.171320 17 H 4.301625 3.461705 3.791913 3.711596 2.179307 18 H 3.697855 2.698816 3.058609 2.467202 2.156300 19 O 2.581286 2.343318 3.309104 2.588646 1.427714 20 H 3.504721 3.187367 4.060999 3.416474 1.963352 21 O 5.031655 5.258685 5.514907 6.234549 4.377468 22 O 6.085669 6.373918 6.515639 7.391645 5.598149 6 7 8 9 10 6 C 0.000000 7 H 1.093851 0.000000 8 H 1.091017 1.756409 0.000000 9 C 1.524787 2.146353 2.146112 0.000000 10 H 2.166211 3.060028 2.517795 1.092803 0.000000 11 H 2.167203 2.492801 3.058781 1.091788 1.756465 12 C 2.533872 2.766477 2.752398 1.512198 2.126422 13 H 2.755539 2.542525 3.019209 2.174876 3.054854 14 H 3.488102 3.746290 3.776972 2.172783 2.500950 15 C 2.540916 2.787623 3.460606 3.095630 3.429464 16 H 2.773540 2.576095 3.755047 3.400530 4.012537 17 H 2.837870 3.217091 3.818831 2.813367 3.007636 18 H 3.480873 3.756849 4.273380 4.106355 4.286219 19 O 2.433171 3.360360 2.649380 3.035745 2.726824 20 H 2.713097 3.688199 3.087229 2.808169 2.274973 21 O 2.985708 3.392111 2.636057 2.398033 2.589360 22 O 4.139203 4.332297 3.743351 3.570153 3.828540 11 12 13 14 15 11 H 0.000000 12 C 2.104620 0.000000 13 H 2.536983 1.090366 0.000000 14 H 2.419666 1.089634 1.778712 0.000000 15 C 2.796896 4.498057 4.709032 5.126570 0.000000 16 H 2.973678 4.593678 4.553384 5.247307 1.090741 17 H 2.258987 4.229574 4.581161 4.648199 1.091832 18 H 3.821545 5.548567 5.790577 6.161659 1.089389 19 O 3.457366 4.408224 4.990014 5.101422 2.418038 20 H 3.086603 4.225390 4.936843 4.738649 2.511541 21 O 3.319306 1.447518 2.054897 2.052106 5.321461 22 O 4.361331 2.275028 2.478190 2.542361 6.510065 16 17 18 19 20 16 H 0.000000 17 H 1.764322 0.000000 18 H 1.770014 1.763351 0.000000 19 O 3.367981 2.692981 2.676930 0.000000 20 H 3.528650 2.374836 2.833375 0.957513 0.000000 21 O 5.546974 5.189754 6.296746 4.599811 4.545555 22 O 6.622085 6.377033 7.515735 5.885932 5.844649 21 22 21 O 0.000000 22 O 1.300176 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036603 -2.253388 -0.257995 2 6 0 -2.485812 -1.318331 -0.591282 3 1 0 -2.452275 -1.284286 -1.680315 4 1 0 -3.527442 -1.305203 -0.272627 5 6 0 -1.739764 -0.134502 0.007139 6 6 0 -0.265865 -0.195700 -0.426007 7 1 0 -0.224071 -0.160777 -1.518502 8 1 0 0.125199 -1.167985 -0.122610 9 6 0 0.628862 0.901591 0.140025 10 1 0 0.593072 0.901982 1.232242 11 1 0 0.291121 1.885519 -0.191361 12 6 0 2.072901 0.769657 -0.289029 13 1 0 2.176582 0.663246 -1.369225 14 1 0 2.682303 1.606251 0.051621 15 6 0 -2.405209 1.175142 -0.409988 16 1 0 -2.326551 1.327465 -1.487172 17 1 0 -1.946090 2.033645 0.084258 18 1 0 -3.460049 1.157423 -0.138389 19 8 0 -1.846255 -0.302022 1.420986 20 1 0 -1.557609 0.500671 1.855957 21 8 0 2.616970 -0.427767 0.315515 22 8 0 3.833252 -0.656673 -0.082879 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930122 0.6718820 0.6434187 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 482.6129807968 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 = 482.5985877181 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000440 0.000018 -0.000020 Ang= 0.05 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) = -462.044459664 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000000927 -0.000002606 0.000001780 2 6 -0.000000726 0.000000409 0.000004012 3 1 0.000000282 -0.000001148 -0.000002707 4 1 -0.000002740 -0.000001260 -0.000001065 5 6 0.000004053 0.000001617 -0.000010045 6 6 -0.000007625 -0.000001006 0.000004844 7 1 0.000000687 -0.000002831 -0.000003424 8 1 0.000004131 -0.000002514 -0.000000529 9 6 0.000010104 -0.000004436 0.000004013 10 1 -0.000001977 -0.000001030 0.000001872 11 1 0.000003055 0.000002880 -0.000003071 12 6 -0.000009590 0.000012517 -0.000003930 13 1 0.000000973 0.000000555 -0.000005214 14 1 0.000004328 0.000001538 0.000000906 15 6 0.000000021 -0.000000014 0.000000052 16 1 -0.000001145 0.000001432 -0.000002678 17 1 -0.000000500 0.000003979 -0.000000298 18 1 -0.000002676 0.000000624 0.000000843 19 8 -0.000003081 -0.000007878 0.000005752 20 1 0.000002167 0.000006608 0.000003122 21 8 0.000032797 -0.000017174 -0.000003741 22 8 -0.000033467 0.000009737 0.000009506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033467 RMS 0.000007455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035901 RMS 0.000004331 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.19D-08 DEPred=-3.99D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00172 0.00235 0.00293 0.00365 0.00432 Eigenvalues --- 0.00487 0.00911 0.03477 0.03552 0.04418 Eigenvalues --- 0.04748 0.04831 0.05265 0.05284 0.05435 Eigenvalues --- 0.05573 0.05592 0.05674 0.06644 0.07352 Eigenvalues --- 0.08498 0.08834 0.11388 0.12198 0.12489 Eigenvalues --- 0.13595 0.15702 0.15992 0.15997 0.16003 Eigenvalues --- 0.16023 0.16102 0.16165 0.16709 0.17217 Eigenvalues --- 0.21992 0.22447 0.23560 0.27071 0.28418 Eigenvalues --- 0.29290 0.30287 0.30552 0.31939 0.33859 Eigenvalues --- 0.34010 0.34157 0.34170 0.34231 0.34241 Eigenvalues --- 0.34321 0.34347 0.34352 0.34452 0.34465 Eigenvalues --- 0.36220 0.36719 0.38945 0.53215 0.57055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.40184434D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22052 -0.13681 -0.20500 0.10268 0.01862 Iteration 1 RMS(Cart)= 0.00042459 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00000 0.00000 0.00000 0.00001 2.05903 R2 2.05995 0.00000 0.00000 0.00001 0.00001 2.05996 R3 2.05859 0.00000 0.00000 0.00000 0.00000 2.05860 R4 2.87595 0.00000 0.00000 0.00001 0.00001 2.87596 R5 2.90535 0.00000 -0.00002 0.00001 0.00000 2.90535 R6 2.88577 0.00001 0.00000 0.00001 0.00001 2.88578 R7 2.69799 0.00001 0.00006 0.00000 0.00006 2.69804 R8 2.06708 0.00000 0.00002 0.00000 0.00001 2.06709 R9 2.06172 0.00000 0.00001 0.00000 0.00001 2.06173 R10 2.88143 0.00001 0.00002 0.00001 0.00002 2.88145 R11 2.06510 0.00000 0.00001 -0.00001 0.00000 2.06510 R12 2.06318 0.00000 0.00000 0.00001 0.00001 2.06319 R13 2.85764 0.00000 0.00000 -0.00002 -0.00002 2.85762 R14 2.06049 0.00001 0.00000 0.00001 0.00001 2.06050 R15 2.05911 0.00000 0.00000 0.00001 0.00001 2.05912 R16 2.73541 0.00001 0.00006 0.00000 0.00006 2.73547 R17 2.06120 0.00000 0.00001 0.00000 0.00001 2.06121 R18 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 R19 2.05865 0.00000 0.00000 0.00000 0.00001 2.05865 R20 1.80944 0.00001 0.00000 0.00001 0.00001 1.80945 R21 2.45698 -0.00004 -0.00009 0.00002 -0.00008 2.45690 A1 1.89622 0.00000 -0.00001 0.00000 -0.00001 1.89621 A2 1.89133 0.00000 0.00000 0.00000 0.00000 1.89133 A3 1.92322 0.00000 -0.00002 0.00000 -0.00002 1.92320 A4 1.89787 0.00000 -0.00001 0.00000 -0.00001 1.89786 A5 1.93206 0.00000 -0.00001 0.00001 0.00000 1.93206 A6 1.92233 0.00000 0.00004 -0.00001 0.00003 1.92236 A7 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A8 1.92419 0.00000 0.00001 0.00000 0.00001 1.92420 A9 1.83543 0.00000 -0.00002 0.00001 -0.00002 1.83541 A10 1.95512 0.00000 0.00003 0.00000 0.00003 1.95515 A11 1.92392 0.00000 -0.00001 0.00000 -0.00001 1.92391 A12 1.91625 0.00000 -0.00001 0.00000 -0.00002 1.91623 A13 1.89309 0.00000 0.00001 -0.00002 -0.00001 1.89308 A14 1.87628 0.00000 0.00001 0.00003 0.00004 1.87632 A15 2.01452 0.00000 0.00001 0.00000 0.00002 2.01454 A16 1.86763 0.00000 -0.00004 0.00000 -0.00004 1.86760 A17 1.90219 0.00000 0.00002 0.00000 0.00002 1.90221 A18 1.90473 0.00000 -0.00002 -0.00002 -0.00004 1.90469 A19 1.93057 0.00000 -0.00003 -0.00001 -0.00004 1.93053 A20 1.93301 0.00000 0.00002 0.00000 0.00002 1.93303 A21 1.97385 0.00000 0.00000 0.00001 0.00002 1.97387 A22 1.86807 0.00000 0.00000 0.00002 0.00002 1.86809 A23 1.89113 0.00000 0.00003 0.00000 0.00004 1.89116 A24 1.86284 -0.00001 -0.00003 -0.00003 -0.00006 1.86278 A25 1.96102 0.00000 0.00001 0.00001 0.00002 1.96104 A26 1.95884 0.00000 0.00000 0.00003 0.00003 1.95887 A27 1.88872 0.00000 0.00000 -0.00001 -0.00001 1.88871 A28 1.90865 0.00000 0.00003 -0.00002 0.00001 1.90866 A29 1.87263 0.00000 -0.00002 0.00000 -0.00002 1.87261 A30 1.86957 0.00000 -0.00001 -0.00002 -0.00003 1.86954 A31 1.93703 0.00000 0.00002 -0.00001 0.00001 1.93704 A32 1.94706 0.00000 0.00002 0.00001 0.00004 1.94710 A33 1.91760 0.00000 0.00000 -0.00001 -0.00001 1.91759 A34 1.88275 0.00000 -0.00001 0.00000 -0.00001 1.88274 A35 1.89475 0.00000 -0.00001 0.00000 -0.00001 1.89473 A36 1.88294 0.00000 -0.00002 0.00000 -0.00001 1.88292 A37 1.90605 0.00000 -0.00001 -0.00001 -0.00002 1.90604 A38 1.94903 -0.00001 0.00002 -0.00004 -0.00002 1.94901 D1 1.02988 0.00000 0.00012 0.00012 0.00024 1.03012 D2 -3.09867 0.00000 0.00017 0.00011 0.00028 -3.09838 D3 -1.03414 0.00000 0.00015 0.00011 0.00026 -1.03389 D4 -1.06811 0.00000 0.00014 0.00011 0.00026 -1.06785 D5 1.08653 0.00000 0.00019 0.00011 0.00030 1.08683 D6 -3.13213 0.00000 0.00017 0.00011 0.00027 -3.13186 D7 3.11560 0.00000 0.00014 0.00011 0.00025 3.11584 D8 -1.01295 0.00000 0.00019 0.00011 0.00029 -1.01266 D9 1.05157 0.00000 0.00016 0.00011 0.00027 1.05184 D10 1.04058 0.00000 0.00022 0.00010 0.00033 1.04090 D11 -0.97322 0.00000 0.00025 0.00010 0.00035 -0.97287 D12 -3.10311 0.00000 0.00026 0.00009 0.00035 -3.10276 D13 -1.09560 0.00000 0.00018 0.00011 0.00029 -1.09531 D14 -3.10940 0.00000 0.00022 0.00010 0.00032 -3.10908 D15 1.04390 0.00000 0.00022 0.00010 0.00032 1.04422 D16 3.04831 0.00000 0.00019 0.00012 0.00030 3.04861 D17 1.03451 0.00000 0.00022 0.00011 0.00033 1.03484 D18 -1.09538 0.00000 0.00023 0.00011 0.00033 -1.09505 D19 -1.13690 0.00000 0.00012 0.00002 0.00015 -1.13675 D20 3.04614 0.00000 0.00011 0.00002 0.00013 3.04627 D21 0.95879 0.00000 0.00012 0.00001 0.00013 0.95892 D22 0.98843 0.00000 0.00016 0.00002 0.00017 0.98860 D23 -1.11172 0.00000 0.00014 0.00001 0.00015 -1.11156 D24 3.08411 0.00000 0.00015 0.00001 0.00016 3.08427 D25 3.13206 0.00000 0.00016 0.00001 0.00017 3.13223 D26 1.03191 0.00000 0.00014 0.00001 0.00015 1.03206 D27 -1.05544 0.00000 0.00015 0.00001 0.00015 -1.05529 D28 -2.93698 0.00000 0.00001 0.00006 0.00008 -2.93691 D29 1.29484 0.00000 0.00003 0.00006 0.00009 1.29492 D30 -0.86712 0.00000 0.00000 0.00006 0.00007 -0.86705 D31 0.98957 0.00000 0.00023 0.00016 0.00039 0.98996 D32 -1.07869 0.00000 0.00024 0.00014 0.00038 -1.07831 D33 3.11439 0.00000 0.00026 0.00017 0.00043 3.11481 D34 3.12421 0.00000 0.00027 0.00014 0.00041 3.12462 D35 1.05595 0.00000 0.00027 0.00012 0.00039 1.05635 D36 -1.03416 0.00000 0.00029 0.00015 0.00044 -1.03372 D37 -1.12501 0.00000 0.00022 0.00013 0.00035 -1.12466 D38 3.08992 0.00000 0.00023 0.00011 0.00034 3.09026 D39 0.99981 0.00000 0.00025 0.00014 0.00038 1.00020 D40 0.89612 0.00000 0.00007 0.00009 0.00016 0.89628 D41 3.05567 0.00000 0.00011 0.00011 0.00021 3.05588 D42 -1.16824 0.00000 0.00009 0.00010 0.00018 -1.16805 D43 3.04295 0.00000 0.00006 0.00010 0.00015 3.04310 D44 -1.08068 0.00000 0.00010 0.00011 0.00020 -1.08048 D45 0.97860 0.00000 0.00008 0.00010 0.00017 0.97877 D46 -1.23380 0.00000 0.00006 0.00010 0.00016 -1.23363 D47 0.92576 0.00000 0.00010 0.00011 0.00022 0.92597 D48 2.98504 0.00000 0.00008 0.00010 0.00018 2.98522 D49 3.06523 0.00000 0.00000 0.00003 0.00003 3.06526 D50 0.94537 0.00000 0.00001 0.00002 0.00003 0.94539 D51 -1.10246 0.00000 -0.00001 0.00005 0.00004 -1.10242 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-5.913070D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038398 -2.257089 -0.240255 2 6 0 -2.487446 -1.325375 -0.582995 3 1 0 -2.450486 -1.300672 -1.672174 4 1 0 -3.530102 -1.310545 -0.267776 5 6 0 -1.744409 -0.135718 0.007575 6 6 0 -0.269168 -0.199018 -0.420662 7 1 0 -0.224152 -0.172977 -1.513282 8 1 0 0.121947 -1.168415 -0.108206 9 6 0 0.622858 0.903705 0.139074 10 1 0 0.584098 0.912667 1.231154 11 1 0 0.284980 1.884624 -0.200998 12 6 0 2.068177 0.770008 -0.285058 13 1 0 2.174900 0.655354 -1.364120 14 1 0 2.675813 1.609832 0.050777 15 6 0 -2.410001 1.169643 -0.422561 16 1 0 -2.328472 1.312882 -1.500781 17 1 0 -1.953179 2.032824 0.065637 18 1 0 -3.465589 1.153127 -0.153789 19 8 0 -1.854925 -0.291392 1.422497 20 1 0 -1.568470 0.515295 1.851500 21 8 0 2.611867 -0.422162 0.330191 22 8 0 3.829432 -0.652797 -0.063122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089590 0.000000 3 H 1.770577 1.090086 0.000000 4 H 1.766886 1.089363 1.771440 0.000000 5 C 2.155938 1.521894 2.162688 2.155165 0.000000 6 C 2.719997 2.493149 2.745555 3.448559 1.537443 7 H 3.042304 2.704803 2.500701 3.711422 2.150715 8 H 2.422754 2.656877 3.013453 3.658295 2.136154 9 C 4.149312 3.894120 4.193488 4.723929 2.588753 10 H 4.369197 4.211217 4.747303 4.910815 2.831643 11 H 4.749044 4.258682 4.448960 4.976788 2.871185 12 C 5.101890 5.023256 5.160438 5.972413 3.929603 13 H 5.243784 5.125516 5.031414 6.133006 4.227093 14 H 6.104225 5.972968 6.141541 6.866109 4.752596 15 C 3.451640 2.501370 2.768687 2.725787 1.527087 16 H 3.797073 2.797857 2.622008 3.137926 2.171338 17 H 4.301650 3.461743 3.792031 3.711599 2.179341 18 H 3.697827 2.698880 3.058931 2.467151 2.156298 19 O 2.581157 2.343331 3.309128 2.588805 1.427744 20 H 3.504624 3.187374 4.061031 3.416580 1.963373 21 O 5.031632 5.258583 5.514404 6.234626 4.377587 22 O 6.085766 6.373819 6.515071 7.391701 5.598220 6 7 8 9 10 6 C 0.000000 7 H 1.093858 0.000000 8 H 1.091022 1.756394 0.000000 9 C 1.524799 2.146381 2.146099 0.000000 10 H 2.166195 3.060036 2.517612 1.092804 0.000000 11 H 2.167233 2.492996 3.058797 1.091793 1.756482 12 C 2.533886 2.766320 2.752557 1.512187 2.126438 13 H 2.755636 2.542406 3.019613 2.174880 3.054882 14 H 3.488137 3.746262 3.777057 2.172794 2.500920 15 C 2.540945 2.787515 3.460649 3.095866 3.430078 16 H 2.773668 2.576062 3.755083 3.401015 4.013316 17 H 2.837869 3.216843 3.818940 2.813586 3.008480 18 H 3.480894 3.756819 4.273412 4.106504 4.286706 19 O 2.433186 3.360393 2.649575 3.035595 2.726757 20 H 2.713144 3.688180 3.087530 2.808057 2.275145 21 O 2.985621 3.391679 2.636055 2.398042 2.589469 22 O 4.139114 4.331827 3.743439 3.570112 3.828579 11 12 13 14 15 11 H 0.000000 12 C 2.104572 0.000000 13 H 2.536879 1.090371 0.000000 14 H 2.419707 1.089637 1.778728 0.000000 15 C 2.797001 4.498076 4.708751 5.126726 0.000000 16 H 2.974300 4.593823 4.553172 5.247702 1.090745 17 H 2.258852 4.229538 4.580683 4.648301 1.091836 18 H 3.821529 5.548565 5.790318 6.161756 1.089393 19 O 3.456874 4.408293 4.990095 5.101358 2.418050 20 H 3.085950 4.225513 4.936866 4.738624 2.511513 21 O 3.319311 1.447550 2.054914 2.052111 5.321619 22 O 4.361267 2.275006 2.478171 2.542302 6.510069 16 17 18 19 20 16 H 0.000000 17 H 1.764321 0.000000 18 H 1.770012 1.763349 0.000000 19 O 3.368010 2.693084 2.676854 0.000000 20 H 3.528674 2.374911 2.833209 0.957520 0.000000 21 O 5.547052 5.190047 6.296923 4.600268 4.546254 22 O 6.621974 6.377125 7.515777 5.886390 5.845303 21 22 21 O 0.000000 22 O 1.300135 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036642 -2.253536 -0.256593 2 6 0 -2.485673 -1.318702 -0.590754 3 1 0 -2.451682 -1.285467 -1.679803 4 1 0 -3.527442 -1.305303 -0.272555 5 6 0 -1.739791 -0.134476 0.007103 6 6 0 -0.265799 -0.195890 -0.425685 7 1 0 -0.223761 -0.161299 -1.518187 8 1 0 0.125176 -1.168108 -0.121944 9 6 0 0.628895 0.901497 0.140245 10 1 0 0.593147 0.901905 1.232464 11 1 0 0.291093 1.885401 -0.191168 12 6 0 2.072904 0.769687 -0.288910 13 1 0 2.176542 0.663418 -1.369130 14 1 0 2.682324 1.606230 0.051843 15 6 0 -2.405221 1.174897 -0.410916 16 1 0 -2.326510 1.326533 -1.488197 17 1 0 -1.946172 2.033750 0.082794 18 1 0 -3.460083 1.157330 -0.139372 19 8 0 -1.846577 -0.301167 1.421056 20 1 0 -1.558114 0.501831 1.855600 21 8 0 2.617058 -0.427835 0.315442 22 8 0 3.833299 -0.656593 -0.083029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930692 0.6718598 0.6434001 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 482.6104923789 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 = 482.5960995228 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 0.000015 -0.000004 Ang= 0.02 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) = -462.044459678 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000000334 -0.000000161 0.000000802 2 6 0.000000335 0.000000307 -0.000000130 3 1 0.000000242 -0.000000330 0.000000303 4 1 -0.000000472 -0.000000134 0.000000400 5 6 -0.000000023 -0.000000612 0.000007980 6 6 0.000000326 -0.000000307 -0.000001784 7 1 -0.000000105 -0.000000544 -0.000000276 8 1 0.000000201 -0.000000027 0.000000388 9 6 0.000001032 0.000000264 0.000001460 10 1 -0.000000900 0.000000131 -0.000000150 11 1 -0.000000379 0.000000612 -0.000001264 12 6 -0.000002646 -0.000002377 0.000003476 13 1 0.000000239 0.000001002 -0.000001376 14 1 0.000000567 0.000000841 -0.000001094 15 6 0.000000141 0.000000661 -0.000002350 16 1 -0.000000109 -0.000000350 -0.000000248 17 1 0.000000195 0.000000112 -0.000000131 18 1 -0.000000287 -0.000000238 0.000000195 19 8 0.000000309 -0.000000461 -0.000004635 20 1 -0.000000029 0.000001132 -0.000000078 21 8 -0.000001648 0.000000963 -0.000002031 22 8 0.000002677 -0.000000483 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007980 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004738 RMS 0.000000776 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.46D-08 DEPred=-5.91D-09 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.89D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00150 0.00206 0.00295 0.00358 0.00435 Eigenvalues --- 0.00474 0.00905 0.03479 0.03546 0.04499 Eigenvalues --- 0.04772 0.04833 0.05280 0.05347 0.05430 Eigenvalues --- 0.05571 0.05590 0.05676 0.06676 0.07395 Eigenvalues --- 0.08505 0.08862 0.11334 0.11981 0.12489 Eigenvalues --- 0.13600 0.15722 0.15989 0.15997 0.16002 Eigenvalues --- 0.16021 0.16107 0.16185 0.16765 0.17303 Eigenvalues --- 0.21976 0.22452 0.23877 0.27279 0.28551 Eigenvalues --- 0.29321 0.30544 0.30989 0.31960 0.33862 Eigenvalues --- 0.34015 0.34158 0.34171 0.34233 0.34241 Eigenvalues --- 0.34322 0.34349 0.34353 0.34462 0.34511 Eigenvalues --- 0.35747 0.36518 0.40005 0.54570 0.57519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.64962186D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07566 -0.03367 -0.07977 0.03109 0.00669 Iteration 1 RMS(Cart)= 0.00015003 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R2 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R3 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R4 2.87596 0.00000 0.00000 0.00000 0.00000 2.87596 R5 2.90535 0.00000 0.00000 0.00000 0.00000 2.90534 R6 2.88578 0.00000 0.00000 0.00001 0.00001 2.88578 R7 2.69804 0.00000 0.00001 -0.00001 0.00000 2.69804 R8 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R9 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R10 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R11 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R12 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R13 2.85762 0.00000 0.00000 0.00000 0.00000 2.85761 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R15 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R16 2.73547 0.00000 0.00001 0.00000 0.00001 2.73548 R17 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R18 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 R20 1.80945 0.00000 0.00000 0.00000 0.00000 1.80945 R21 2.45690 0.00000 -0.00001 0.00001 -0.00001 2.45689 A1 1.89621 0.00000 0.00000 0.00000 0.00000 1.89621 A2 1.89133 0.00000 0.00000 0.00000 0.00000 1.89133 A3 1.92320 0.00000 0.00000 0.00000 -0.00001 1.92319 A4 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A5 1.93206 0.00000 0.00000 0.00000 0.00000 1.93206 A6 1.92236 0.00000 0.00000 0.00000 0.00001 1.92237 A7 1.90520 0.00000 0.00000 -0.00001 0.00000 1.90520 A8 1.92420 0.00000 0.00000 0.00000 0.00000 1.92420 A9 1.83541 0.00000 0.00000 0.00000 0.00000 1.83541 A10 1.95515 0.00000 0.00000 -0.00001 0.00000 1.95515 A11 1.92391 0.00000 0.00000 0.00001 0.00001 1.92392 A12 1.91623 0.00000 -0.00001 0.00001 0.00000 1.91624 A13 1.89308 0.00000 0.00000 0.00000 0.00000 1.89308 A14 1.87632 0.00000 0.00000 0.00000 0.00001 1.87633 A15 2.01454 0.00000 0.00000 -0.00001 -0.00001 2.01453 A16 1.86760 0.00000 0.00000 0.00000 0.00000 1.86759 A17 1.90221 0.00000 0.00000 0.00001 0.00001 1.90222 A18 1.90469 0.00000 0.00000 0.00000 -0.00001 1.90468 A19 1.93053 0.00000 0.00000 -0.00001 -0.00001 1.93052 A20 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A21 1.97387 0.00000 0.00000 0.00000 0.00000 1.97387 A22 1.86809 0.00000 0.00000 0.00000 0.00000 1.86809 A23 1.89116 0.00000 0.00000 0.00001 0.00001 1.89118 A24 1.86278 0.00000 -0.00001 -0.00001 -0.00001 1.86277 A25 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A26 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 A27 1.88871 0.00000 0.00000 0.00001 0.00001 1.88872 A28 1.90866 0.00000 0.00000 -0.00001 -0.00001 1.90865 A29 1.87261 0.00000 0.00000 0.00000 0.00000 1.87261 A30 1.86954 0.00000 0.00000 0.00001 0.00000 1.86954 A31 1.93704 0.00000 0.00000 0.00000 0.00000 1.93705 A32 1.94710 0.00000 0.00000 0.00000 0.00000 1.94710 A33 1.91759 0.00000 0.00000 0.00000 0.00000 1.91758 A34 1.88274 0.00000 0.00000 0.00000 0.00000 1.88274 A35 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A36 1.88292 0.00000 0.00000 0.00000 0.00000 1.88292 A37 1.90604 0.00000 0.00000 0.00000 -0.00001 1.90603 A38 1.94901 0.00000 0.00000 0.00000 0.00001 1.94901 D1 1.03012 0.00000 0.00003 0.00003 0.00005 1.03017 D2 -3.09838 0.00000 0.00003 0.00001 0.00005 -3.09834 D3 -1.03389 0.00000 0.00003 0.00002 0.00005 -1.03384 D4 -1.06785 0.00000 0.00003 0.00003 0.00006 -1.06780 D5 1.08683 0.00000 0.00003 0.00002 0.00005 1.08688 D6 -3.13186 0.00000 0.00003 0.00003 0.00005 -3.13181 D7 3.11584 0.00000 0.00003 0.00003 0.00005 3.11590 D8 -1.01266 0.00000 0.00003 0.00001 0.00005 -1.01261 D9 1.05184 0.00000 0.00003 0.00002 0.00005 1.05189 D10 1.04090 0.00000 0.00005 0.00008 0.00013 1.04103 D11 -0.97287 0.00000 0.00006 0.00007 0.00013 -0.97274 D12 -3.10276 0.00000 0.00006 0.00008 0.00014 -3.10262 D13 -1.09531 0.00000 0.00005 0.00009 0.00014 -1.09517 D14 -3.10908 0.00000 0.00005 0.00008 0.00013 -3.10894 D15 1.04422 0.00000 0.00005 0.00009 0.00014 1.04436 D16 3.04861 0.00000 0.00005 0.00008 0.00013 3.04874 D17 1.03484 0.00000 0.00006 0.00007 0.00013 1.03496 D18 -1.09505 0.00000 0.00006 0.00008 0.00014 -1.09491 D19 -1.13675 0.00000 0.00002 0.00004 0.00005 -1.13670 D20 3.04627 0.00000 0.00001 0.00004 0.00005 3.04632 D21 0.95892 0.00000 0.00001 0.00004 0.00005 0.95897 D22 0.98860 0.00000 0.00002 0.00002 0.00005 0.98865 D23 -1.11156 0.00000 0.00002 0.00002 0.00004 -1.11152 D24 3.08427 0.00000 0.00002 0.00003 0.00005 3.08432 D25 3.13223 0.00000 0.00002 0.00004 0.00005 3.13228 D26 1.03206 0.00000 0.00001 0.00004 0.00005 1.03211 D27 -1.05529 0.00000 0.00002 0.00004 0.00005 -1.05523 D28 -2.93691 0.00000 -0.00006 0.00006 0.00000 -2.93691 D29 1.29492 0.00000 -0.00007 0.00007 0.00000 1.29493 D30 -0.86705 0.00000 -0.00006 0.00006 0.00000 -0.86705 D31 0.98996 0.00000 0.00006 0.00005 0.00011 0.99007 D32 -1.07831 0.00000 0.00006 0.00005 0.00011 -1.07819 D33 3.11481 0.00000 0.00006 0.00006 0.00012 3.11494 D34 3.12462 0.00000 0.00006 0.00005 0.00011 3.12473 D35 1.05635 0.00000 0.00006 0.00005 0.00011 1.05646 D36 -1.03372 0.00000 0.00007 0.00006 0.00013 -1.03359 D37 -1.12466 0.00000 0.00005 0.00006 0.00011 -1.12454 D38 3.09026 0.00000 0.00005 0.00006 0.00011 3.09037 D39 1.00020 0.00000 0.00006 0.00007 0.00013 1.00032 D40 0.89628 0.00000 0.00003 0.00007 0.00010 0.89638 D41 3.05588 0.00000 0.00004 0.00005 0.00009 3.05597 D42 -1.16805 0.00000 0.00003 0.00007 0.00010 -1.16795 D43 3.04310 0.00000 0.00003 0.00007 0.00010 3.04320 D44 -1.08048 0.00000 0.00004 0.00005 0.00009 -1.08039 D45 0.97877 0.00000 0.00003 0.00006 0.00010 0.97887 D46 -1.23363 0.00000 0.00003 0.00008 0.00011 -1.23353 D47 0.92597 0.00000 0.00004 0.00006 0.00010 0.92607 D48 2.98522 0.00000 0.00003 0.00007 0.00010 2.98532 D49 3.06526 0.00000 0.00005 0.00005 0.00010 3.06536 D50 0.94539 0.00000 0.00005 0.00005 0.00010 0.94549 D51 -1.10242 0.00000 0.00005 0.00006 0.00011 -1.10231 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.548300D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4277 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5248 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5122 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4476 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0918 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9575 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6449 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3654 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1912 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7393 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6989 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1434 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1601 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2486 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.1614 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.022 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.232 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.792 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4654 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5053 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4244 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0055 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9887 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1307 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6113 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7546 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0942 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0334 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.3557 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.7297 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3593 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2348 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.2153 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3583 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.2929 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1165 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9843 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5605 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8696 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8729 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5602 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8836 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.2079 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6699 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.0214 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.5242 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.2374 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.1835 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.2708 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.4423 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.5247 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.0209 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.2659 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.6393 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.7414 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.775 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.7564 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.137 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.8294 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.6724 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.2918 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.7418 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.1311 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.5383 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.942 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.6427 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6879 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7158 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.4636 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.133 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.4634 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -168.2723 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 74.1937 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -49.6783 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.7207 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.7824 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.4657 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 179.0274 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.5243 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -59.2276 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -64.438 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 177.0589 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 57.307 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.353 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.0892 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -66.9245 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.3568 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.9069 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.0793 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.682 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.0543 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.0405 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 175.6264 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 54.167 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -63.1641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038398 -2.257089 -0.240255 2 6 0 -2.487446 -1.325375 -0.582995 3 1 0 -2.450486 -1.300672 -1.672174 4 1 0 -3.530102 -1.310545 -0.267776 5 6 0 -1.744409 -0.135718 0.007575 6 6 0 -0.269168 -0.199018 -0.420662 7 1 0 -0.224152 -0.172977 -1.513282 8 1 0 0.121947 -1.168415 -0.108206 9 6 0 0.622858 0.903705 0.139074 10 1 0 0.584098 0.912667 1.231154 11 1 0 0.284980 1.884624 -0.200998 12 6 0 2.068177 0.770008 -0.285058 13 1 0 2.174900 0.655354 -1.364120 14 1 0 2.675813 1.609832 0.050777 15 6 0 -2.410001 1.169643 -0.422561 16 1 0 -2.328472 1.312882 -1.500781 17 1 0 -1.953179 2.032824 0.065637 18 1 0 -3.465589 1.153127 -0.153789 19 8 0 -1.854925 -0.291392 1.422497 20 1 0 -1.568470 0.515295 1.851500 21 8 0 2.611867 -0.422162 0.330191 22 8 0 3.829432 -0.652797 -0.063122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089590 0.000000 3 H 1.770577 1.090086 0.000000 4 H 1.766886 1.089363 1.771440 0.000000 5 C 2.155938 1.521894 2.162688 2.155165 0.000000 6 C 2.719997 2.493149 2.745555 3.448559 1.537443 7 H 3.042304 2.704803 2.500701 3.711422 2.150715 8 H 2.422754 2.656877 3.013453 3.658295 2.136154 9 C 4.149312 3.894120 4.193488 4.723929 2.588753 10 H 4.369197 4.211217 4.747303 4.910815 2.831643 11 H 4.749044 4.258682 4.448960 4.976788 2.871185 12 C 5.101890 5.023256 5.160438 5.972413 3.929603 13 H 5.243784 5.125516 5.031414 6.133006 4.227093 14 H 6.104225 5.972968 6.141541 6.866109 4.752596 15 C 3.451640 2.501370 2.768687 2.725787 1.527087 16 H 3.797073 2.797857 2.622008 3.137926 2.171338 17 H 4.301650 3.461743 3.792031 3.711599 2.179341 18 H 3.697827 2.698880 3.058931 2.467151 2.156298 19 O 2.581157 2.343331 3.309128 2.588805 1.427744 20 H 3.504624 3.187374 4.061031 3.416580 1.963373 21 O 5.031632 5.258583 5.514404 6.234626 4.377587 22 O 6.085766 6.373819 6.515071 7.391701 5.598220 6 7 8 9 10 6 C 0.000000 7 H 1.093858 0.000000 8 H 1.091022 1.756394 0.000000 9 C 1.524799 2.146381 2.146099 0.000000 10 H 2.166195 3.060036 2.517612 1.092804 0.000000 11 H 2.167233 2.492996 3.058797 1.091793 1.756482 12 C 2.533886 2.766320 2.752557 1.512187 2.126438 13 H 2.755636 2.542406 3.019613 2.174880 3.054882 14 H 3.488137 3.746262 3.777057 2.172794 2.500920 15 C 2.540945 2.787515 3.460649 3.095866 3.430078 16 H 2.773668 2.576062 3.755083 3.401015 4.013316 17 H 2.837869 3.216843 3.818940 2.813586 3.008480 18 H 3.480894 3.756819 4.273412 4.106504 4.286706 19 O 2.433186 3.360393 2.649575 3.035595 2.726757 20 H 2.713144 3.688180 3.087530 2.808057 2.275145 21 O 2.985621 3.391679 2.636055 2.398042 2.589469 22 O 4.139114 4.331827 3.743439 3.570112 3.828579 11 12 13 14 15 11 H 0.000000 12 C 2.104572 0.000000 13 H 2.536879 1.090371 0.000000 14 H 2.419707 1.089637 1.778728 0.000000 15 C 2.797001 4.498076 4.708751 5.126726 0.000000 16 H 2.974300 4.593823 4.553172 5.247702 1.090745 17 H 2.258852 4.229538 4.580683 4.648301 1.091836 18 H 3.821529 5.548565 5.790318 6.161756 1.089393 19 O 3.456874 4.408293 4.990095 5.101358 2.418050 20 H 3.085950 4.225513 4.936866 4.738624 2.511513 21 O 3.319311 1.447550 2.054914 2.052111 5.321619 22 O 4.361267 2.275006 2.478171 2.542302 6.510069 16 17 18 19 20 16 H 0.000000 17 H 1.764321 0.000000 18 H 1.770012 1.763349 0.000000 19 O 3.368010 2.693084 2.676854 0.000000 20 H 3.528674 2.374911 2.833209 0.957520 0.000000 21 O 5.547052 5.190047 6.296923 4.600268 4.546254 22 O 6.621974 6.377125 7.515777 5.886390 5.845303 21 22 21 O 0.000000 22 O 1.300135 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036642 -2.253536 -0.256593 2 6 0 -2.485673 -1.318702 -0.590754 3 1 0 -2.451682 -1.285467 -1.679803 4 1 0 -3.527442 -1.305303 -0.272555 5 6 0 -1.739791 -0.134476 0.007103 6 6 0 -0.265799 -0.195890 -0.425685 7 1 0 -0.223761 -0.161299 -1.518187 8 1 0 0.125176 -1.168108 -0.121944 9 6 0 0.628895 0.901497 0.140245 10 1 0 0.593147 0.901905 1.232464 11 1 0 0.291093 1.885401 -0.191168 12 6 0 2.072904 0.769687 -0.288910 13 1 0 2.176542 0.663418 -1.369130 14 1 0 2.682324 1.606230 0.051843 15 6 0 -2.405221 1.174897 -0.410916 16 1 0 -2.326510 1.326533 -1.488197 17 1 0 -1.946172 2.033750 0.082794 18 1 0 -3.460083 1.157330 -0.139372 19 8 0 -1.846577 -0.301167 1.421056 20 1 0 -1.558114 0.501831 1.855600 21 8 0 2.617058 -0.427835 0.315442 22 8 0 3.833299 -0.656593 -0.083029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930692 0.6718598 0.6434001 ********************************************************************** 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 -- -19.37528 -19.32211 -19.25428 -10.35513 -10.35200 Alpha occ. eigenvalues -- -10.30651 -10.29025 -10.28379 -10.27421 -1.30978 Alpha occ. eigenvalues -- -1.13274 -0.99392 -0.91289 -0.86672 -0.80078 Alpha occ. eigenvalues -- -0.78696 -0.71628 -0.67132 -0.62449 -0.62263 Alpha occ. eigenvalues -- -0.59322 -0.57709 -0.55803 -0.54082 -0.53847 Alpha occ. eigenvalues -- -0.50673 -0.49093 -0.48003 -0.47166 -0.45764 Alpha occ. eigenvalues -- -0.44901 -0.43926 -0.43292 -0.40530 -0.37043 Alpha occ. eigenvalues -- -0.36575 -0.36301 Alpha virt. eigenvalues -- 0.02433 0.03286 0.03487 0.04107 0.04972 Alpha virt. eigenvalues -- 0.05423 0.05538 0.05975 0.06281 0.07584 Alpha virt. eigenvalues -- 0.07746 0.08222 0.08631 0.09856 0.10683 Alpha virt. eigenvalues -- 0.11173 0.11499 0.11651 0.12327 0.12425 Alpha virt. eigenvalues -- 0.12625 0.12874 0.13502 0.13825 0.14026 Alpha virt. eigenvalues -- 0.14393 0.14646 0.15523 0.16061 0.16182 Alpha virt. eigenvalues -- 0.17176 0.17366 0.18111 0.18349 0.18828 Alpha virt. eigenvalues -- 0.20205 0.20389 0.20748 0.20922 0.21508 Alpha virt. eigenvalues -- 0.22075 0.22761 0.22940 0.23174 0.23683 Alpha virt. eigenvalues -- 0.23807 0.24736 0.24982 0.25342 0.25909 Alpha virt. eigenvalues -- 0.26146 0.26574 0.27793 0.28442 0.28558 Alpha virt. eigenvalues -- 0.28801 0.29128 0.29590 0.30350 0.30870 Alpha virt. eigenvalues -- 0.31178 0.31634 0.31889 0.32327 0.32923 Alpha virt. eigenvalues -- 0.34167 0.34276 0.34509 0.34969 0.35537 Alpha virt. eigenvalues -- 0.36478 0.36907 0.37069 0.37451 0.37647 Alpha virt. eigenvalues -- 0.38095 0.38527 0.38884 0.39635 0.39876 Alpha virt. eigenvalues -- 0.40146 0.40654 0.41052 0.41223 0.41629 Alpha virt. eigenvalues -- 0.41869 0.42497 0.42778 0.43209 0.43728 Alpha virt. eigenvalues -- 0.44239 0.44611 0.45012 0.45388 0.46044 Alpha virt. eigenvalues -- 0.46677 0.46935 0.47427 0.48300 0.48728 Alpha virt. eigenvalues -- 0.49214 0.49436 0.49919 0.50506 0.51019 Alpha virt. eigenvalues -- 0.51187 0.51777 0.52440 0.52926 0.53424 Alpha virt. eigenvalues -- 0.53852 0.54943 0.55143 0.55520 0.55849 Alpha virt. eigenvalues -- 0.56097 0.57746 0.57827 0.58252 0.58471 Alpha virt. eigenvalues -- 0.59462 0.59732 0.59814 0.60858 0.61184 Alpha virt. eigenvalues -- 0.61996 0.62648 0.63027 0.63651 0.64044 Alpha virt. eigenvalues -- 0.65413 0.66501 0.66977 0.67505 0.67715 Alpha virt. eigenvalues -- 0.68714 0.68777 0.70133 0.70741 0.71464 Alpha virt. eigenvalues -- 0.71954 0.73111 0.73493 0.73936 0.74788 Alpha virt. eigenvalues -- 0.74979 0.75897 0.76078 0.76913 0.77720 Alpha virt. eigenvalues -- 0.78093 0.78540 0.80078 0.80256 0.80313 Alpha virt. eigenvalues -- 0.80770 0.81732 0.81970 0.82811 0.83288 Alpha virt. eigenvalues -- 0.84099 0.84259 0.84745 0.85015 0.85679 Alpha virt. eigenvalues -- 0.86981 0.87198 0.87729 0.88488 0.89177 Alpha virt. eigenvalues -- 0.89908 0.90001 0.90272 0.90585 0.91926 Alpha virt. eigenvalues -- 0.91956 0.92467 0.93545 0.94037 0.95087 Alpha virt. eigenvalues -- 0.95941 0.96443 0.96731 0.97140 0.97452 Alpha virt. eigenvalues -- 0.98020 0.98524 0.99111 0.99812 1.00523 Alpha virt. eigenvalues -- 1.01215 1.02189 1.02721 1.03183 1.03934 Alpha virt. eigenvalues -- 1.04774 1.05340 1.05621 1.05784 1.07276 Alpha virt. eigenvalues -- 1.07441 1.07893 1.09253 1.09370 1.10090 Alpha virt. eigenvalues -- 1.10209 1.11120 1.11651 1.12615 1.13096 Alpha virt. eigenvalues -- 1.13470 1.14123 1.14284 1.14741 1.15947 Alpha virt. eigenvalues -- 1.16886 1.17198 1.17590 1.18780 1.19176 Alpha virt. eigenvalues -- 1.20245 1.20395 1.21573 1.22113 1.22592 Alpha virt. eigenvalues -- 1.24056 1.24975 1.25680 1.26898 1.27202 Alpha virt. eigenvalues -- 1.27436 1.28555 1.28960 1.29574 1.30904 Alpha virt. eigenvalues -- 1.32507 1.32708 1.33282 1.33671 1.34215 Alpha virt. eigenvalues -- 1.35253 1.35808 1.36600 1.36750 1.37222 Alpha virt. eigenvalues -- 1.38906 1.40251 1.40796 1.41101 1.42162 Alpha virt. eigenvalues -- 1.42965 1.43959 1.44514 1.45222 1.46098 Alpha virt. eigenvalues -- 1.46478 1.47655 1.48031 1.48436 1.49239 Alpha virt. eigenvalues -- 1.49900 1.50691 1.51527 1.52408 1.52850 Alpha virt. eigenvalues -- 1.53736 1.54947 1.55372 1.56038 1.56375 Alpha virt. eigenvalues -- 1.56819 1.57542 1.58207 1.58492 1.59155 Alpha virt. eigenvalues -- 1.59927 1.60335 1.60830 1.61914 1.62483 Alpha virt. eigenvalues -- 1.63029 1.63797 1.64208 1.64698 1.65271 Alpha virt. eigenvalues -- 1.65491 1.66697 1.66957 1.68487 1.69138 Alpha virt. eigenvalues -- 1.69664 1.70450 1.70598 1.71600 1.72146 Alpha virt. eigenvalues -- 1.72822 1.73963 1.75149 1.76025 1.76617 Alpha virt. eigenvalues -- 1.77530 1.77829 1.79263 1.79751 1.80432 Alpha virt. eigenvalues -- 1.80823 1.81142 1.81934 1.83539 1.84512 Alpha virt. eigenvalues -- 1.85054 1.85447 1.85921 1.87676 1.87857 Alpha virt. eigenvalues -- 1.89356 1.89573 1.90224 1.91336 1.92770 Alpha virt. eigenvalues -- 1.93166 1.93847 1.94995 1.95950 1.96797 Alpha virt. eigenvalues -- 1.97185 1.98756 1.99424 2.00333 2.01087 Alpha virt. eigenvalues -- 2.01888 2.02522 2.04303 2.04669 2.05332 Alpha virt. eigenvalues -- 2.06803 2.07041 2.08082 2.08569 2.09102 Alpha virt. eigenvalues -- 2.10449 2.11227 2.11620 2.12449 2.14204 Alpha virt. eigenvalues -- 2.14625 2.15148 2.15209 2.16668 2.17643 Alpha virt. eigenvalues -- 2.19108 2.19611 2.19863 2.20315 2.22597 Alpha virt. eigenvalues -- 2.23338 2.24170 2.25881 2.27233 2.27836 Alpha virt. eigenvalues -- 2.29739 2.31483 2.32462 2.32841 2.33795 Alpha virt. eigenvalues -- 2.34768 2.36007 2.36852 2.37225 2.37847 Alpha virt. eigenvalues -- 2.39656 2.40438 2.41553 2.44322 2.45010 Alpha virt. eigenvalues -- 2.45762 2.47068 2.50223 2.51313 2.53868 Alpha virt. eigenvalues -- 2.54332 2.56793 2.57043 2.59657 2.61091 Alpha virt. eigenvalues -- 2.63484 2.64127 2.66121 2.66902 2.68603 Alpha virt. eigenvalues -- 2.69767 2.71793 2.73284 2.76247 2.78496 Alpha virt. eigenvalues -- 2.79502 2.81893 2.82934 2.84076 2.88151 Alpha virt. eigenvalues -- 2.88553 2.90623 2.93409 2.95536 2.99172 Alpha virt. eigenvalues -- 3.00282 3.00739 3.04011 3.04691 3.06136 Alpha virt. eigenvalues -- 3.08006 3.09474 3.12258 3.19130 3.20314 Alpha virt. eigenvalues -- 3.21075 3.22243 3.24952 3.26526 3.28576 Alpha virt. eigenvalues -- 3.29380 3.29649 3.33059 3.33943 3.35749 Alpha virt. eigenvalues -- 3.36218 3.36819 3.38652 3.40791 3.41868 Alpha virt. eigenvalues -- 3.42560 3.44862 3.45447 3.45752 3.47128 Alpha virt. eigenvalues -- 3.47587 3.49897 3.51074 3.52135 3.53498 Alpha virt. eigenvalues -- 3.55589 3.56393 3.56969 3.57487 3.58595 Alpha virt. eigenvalues -- 3.59254 3.60191 3.61519 3.62326 3.63678 Alpha virt. eigenvalues -- 3.64318 3.65479 3.65753 3.67878 3.68631 Alpha virt. eigenvalues -- 3.69700 3.70805 3.71870 3.72290 3.73447 Alpha virt. eigenvalues -- 3.74196 3.75433 3.76438 3.77384 3.78982 Alpha virt. eigenvalues -- 3.80496 3.81044 3.81844 3.83079 3.84213 Alpha virt. eigenvalues -- 3.85146 3.86744 3.87212 3.88275 3.90045 Alpha virt. eigenvalues -- 3.91345 3.91625 3.92773 3.94186 3.96121 Alpha virt. eigenvalues -- 3.97619 3.98414 4.00036 4.00596 4.02528 Alpha virt. eigenvalues -- 4.03511 4.05201 4.05887 4.07107 4.07914 Alpha virt. eigenvalues -- 4.08785 4.09787 4.10914 4.12385 4.13007 Alpha virt. eigenvalues -- 4.14220 4.15127 4.16385 4.17992 4.19550 Alpha virt. eigenvalues -- 4.21291 4.23609 4.24354 4.26143 4.26461 Alpha virt. eigenvalues -- 4.27686 4.28409 4.30137 4.31265 4.32442 Alpha virt. eigenvalues -- 4.33831 4.36762 4.37006 4.39530 4.40844 Alpha virt. eigenvalues -- 4.42595 4.43800 4.43973 4.45201 4.46535 Alpha virt. eigenvalues -- 4.47418 4.47699 4.51231 4.52143 4.53305 Alpha virt. eigenvalues -- 4.54076 4.55881 4.56518 4.57686 4.60502 Alpha virt. eigenvalues -- 4.61338 4.61738 4.63194 4.63938 4.64328 Alpha virt. eigenvalues -- 4.65096 4.66712 4.69593 4.72794 4.74256 Alpha virt. eigenvalues -- 4.74794 4.75526 4.77398 4.77822 4.78315 Alpha virt. eigenvalues -- 4.82178 4.83850 4.84828 4.86527 4.88247 Alpha virt. eigenvalues -- 4.89236 4.90726 4.92818 4.92999 4.93581 Alpha virt. eigenvalues -- 4.97546 4.98632 5.01235 5.01756 5.02848 Alpha virt. eigenvalues -- 5.05481 5.07006 5.08694 5.08986 5.09719 Alpha virt. eigenvalues -- 5.11192 5.12463 5.13103 5.15565 5.16026 Alpha virt. eigenvalues -- 5.16987 5.18713 5.20085 5.20687 5.21275 Alpha virt. eigenvalues -- 5.24199 5.26990 5.27474 5.29535 5.29764 Alpha virt. eigenvalues -- 5.31497 5.33041 5.34412 5.35513 5.38782 Alpha virt. eigenvalues -- 5.39354 5.40581 5.42089 5.43158 5.45085 Alpha virt. eigenvalues -- 5.45607 5.48074 5.51034 5.52532 5.54821 Alpha virt. eigenvalues -- 5.58343 5.58616 5.60239 5.62702 5.65839 Alpha virt. eigenvalues -- 5.67828 5.68763 5.70893 5.73615 5.77281 Alpha virt. eigenvalues -- 5.80778 5.81771 5.84863 5.88003 5.89468 Alpha virt. eigenvalues -- 5.90405 5.92985 5.95515 5.97287 5.97500 Alpha virt. eigenvalues -- 5.98502 6.01513 6.02108 6.06578 6.09560 Alpha virt. eigenvalues -- 6.13807 6.15442 6.17248 6.19968 6.20978 Alpha virt. eigenvalues -- 6.22781 6.33648 6.39089 6.42210 6.45360 Alpha virt. eigenvalues -- 6.49007 6.50516 6.57055 6.58817 6.60125 Alpha virt. eigenvalues -- 6.60761 6.63174 6.64839 6.66540 6.67779 Alpha virt. eigenvalues -- 6.70197 6.73035 6.76446 6.76624 6.78629 Alpha virt. eigenvalues -- 6.82143 6.86654 6.93794 6.95813 7.07028 Alpha virt. eigenvalues -- 7.08232 7.16428 7.16912 7.18296 7.24052 Alpha virt. eigenvalues -- 7.25848 7.26904 7.33692 7.39535 7.43176 Alpha virt. eigenvalues -- 7.55085 7.66589 7.76382 7.94935 7.96613 Alpha virt. eigenvalues -- 8.27831 8.34148 13.15066 14.61571 16.73556 Alpha virt. eigenvalues -- 17.36817 17.64839 17.77364 18.19090 18.31401 Alpha virt. eigenvalues -- 19.39651 Beta occ. eigenvalues -- -19.36641 -19.30530 -19.25428 -10.35549 -10.35200 Beta occ. eigenvalues -- -10.30653 -10.29024 -10.28379 -10.27421 -1.28147 Beta occ. eigenvalues -- -1.13274 -0.96785 -0.90833 -0.85865 -0.80068 Beta occ. eigenvalues -- -0.78090 -0.71301 -0.67079 -0.60978 -0.60446 Beta occ. eigenvalues -- -0.57973 -0.57078 -0.54501 -0.53819 -0.53266 Beta occ. eigenvalues -- -0.49475 -0.47887 -0.47179 -0.46801 -0.45228 Beta occ. eigenvalues -- -0.44753 -0.43507 -0.43131 -0.40363 -0.36461 Beta occ. eigenvalues -- -0.34931 Beta virt. eigenvalues -- -0.03245 0.02458 0.03324 0.03528 0.04128 Beta virt. eigenvalues -- 0.05038 0.05476 0.05587 0.06001 0.06276 Beta virt. eigenvalues -- 0.07638 0.07779 0.08257 0.08671 0.09866 Beta virt. eigenvalues -- 0.10709 0.11223 0.11511 0.11694 0.12380 Beta virt. eigenvalues -- 0.12479 0.12702 0.12890 0.13522 0.14021 Beta virt. eigenvalues -- 0.14041 0.14478 0.14767 0.15561 0.16103 Beta virt. eigenvalues -- 0.16319 0.17205 0.17430 0.18229 0.18401 Beta virt. eigenvalues -- 0.18940 0.20248 0.20469 0.20874 0.21122 Beta virt. eigenvalues -- 0.21567 0.22238 0.22828 0.23184 0.23536 Beta virt. eigenvalues -- 0.23760 0.24011 0.24865 0.25081 0.25528 Beta virt. eigenvalues -- 0.26162 0.26457 0.26676 0.27904 0.28516 Beta virt. eigenvalues -- 0.28577 0.28825 0.29184 0.29678 0.30348 Beta virt. eigenvalues -- 0.30923 0.31241 0.31689 0.31935 0.32363 Beta virt. eigenvalues -- 0.32964 0.34205 0.34304 0.34547 0.34979 Beta virt. eigenvalues -- 0.35640 0.36606 0.36951 0.37092 0.37480 Beta virt. eigenvalues -- 0.37670 0.38125 0.38540 0.38911 0.39644 Beta virt. eigenvalues -- 0.39894 0.40193 0.40693 0.41084 0.41237 Beta virt. eigenvalues -- 0.41681 0.41889 0.42559 0.42814 0.43248 Beta virt. eigenvalues -- 0.43759 0.44307 0.44633 0.45019 0.45448 Beta virt. eigenvalues -- 0.46078 0.46715 0.46970 0.47490 0.48320 Beta virt. eigenvalues -- 0.48764 0.49242 0.49456 0.49943 0.50522 Beta virt. eigenvalues -- 0.51090 0.51269 0.51810 0.52478 0.52960 Beta virt. eigenvalues -- 0.53457 0.53892 0.54973 0.55172 0.55557 Beta virt. eigenvalues -- 0.55882 0.56126 0.57774 0.57881 0.58266 Beta virt. eigenvalues -- 0.58598 0.59499 0.59772 0.59862 0.60881 Beta virt. eigenvalues -- 0.61229 0.62020 0.62708 0.63055 0.63751 Beta virt. eigenvalues -- 0.64066 0.65486 0.66562 0.67013 0.67555 Beta virt. eigenvalues -- 0.67757 0.68734 0.68823 0.70319 0.70783 Beta virt. eigenvalues -- 0.71538 0.72052 0.73189 0.73624 0.74073 Beta virt. eigenvalues -- 0.74811 0.75053 0.75939 0.76113 0.77303 Beta virt. eigenvalues -- 0.77860 0.78197 0.78589 0.80138 0.80286 Beta virt. eigenvalues -- 0.80436 0.80908 0.81779 0.82007 0.82930 Beta virt. eigenvalues -- 0.83373 0.84113 0.84305 0.84760 0.85124 Beta virt. eigenvalues -- 0.85741 0.87045 0.87259 0.87814 0.88542 Beta virt. eigenvalues -- 0.89368 0.89976 0.90101 0.90341 0.90676 Beta virt. eigenvalues -- 0.91963 0.91975 0.92547 0.93729 0.94074 Beta virt. eigenvalues -- 0.95105 0.96004 0.96476 0.96799 0.97181 Beta virt. eigenvalues -- 0.97503 0.98035 0.98561 0.99197 0.99907 Beta virt. eigenvalues -- 1.00699 1.01336 1.02215 1.02748 1.03274 Beta virt. eigenvalues -- 1.04052 1.04795 1.05390 1.05718 1.05864 Beta virt. eigenvalues -- 1.07289 1.07553 1.07954 1.09372 1.09483 Beta virt. eigenvalues -- 1.10116 1.10245 1.11208 1.11665 1.12643 Beta virt. eigenvalues -- 1.13166 1.13655 1.14165 1.14446 1.14771 Beta virt. eigenvalues -- 1.16098 1.16918 1.17248 1.17621 1.18799 Beta virt. eigenvalues -- 1.19190 1.20264 1.20430 1.21625 1.22207 Beta virt. eigenvalues -- 1.22782 1.24060 1.25057 1.25756 1.26921 Beta virt. eigenvalues -- 1.27289 1.27472 1.28564 1.29157 1.29587 Beta virt. eigenvalues -- 1.30936 1.32579 1.32771 1.33330 1.33742 Beta virt. eigenvalues -- 1.34233 1.35304 1.36020 1.36670 1.36838 Beta virt. eigenvalues -- 1.37272 1.38972 1.40271 1.40845 1.41392 Beta virt. eigenvalues -- 1.42238 1.43142 1.43998 1.44527 1.45298 Beta virt. eigenvalues -- 1.46257 1.46549 1.47673 1.48087 1.48502 Beta virt. eigenvalues -- 1.49300 1.50023 1.50712 1.51585 1.52433 Beta virt. eigenvalues -- 1.52877 1.53757 1.55014 1.55400 1.56067 Beta virt. eigenvalues -- 1.56461 1.56851 1.57623 1.58250 1.58556 Beta virt. eigenvalues -- 1.59199 1.60004 1.60409 1.60857 1.62005 Beta virt. eigenvalues -- 1.62530 1.63060 1.63862 1.64254 1.64754 Beta virt. eigenvalues -- 1.65352 1.65538 1.66790 1.67000 1.68513 Beta virt. eigenvalues -- 1.69173 1.69729 1.70511 1.70619 1.71627 Beta virt. eigenvalues -- 1.72203 1.72861 1.74005 1.75175 1.76071 Beta virt. eigenvalues -- 1.76691 1.77570 1.77874 1.79296 1.79781 Beta virt. eigenvalues -- 1.80487 1.80850 1.81219 1.82046 1.83636 Beta virt. eigenvalues -- 1.84556 1.85111 1.85487 1.86043 1.87786 Beta virt. eigenvalues -- 1.87943 1.89375 1.89656 1.90301 1.91456 Beta virt. eigenvalues -- 1.92860 1.93251 1.93867 1.95105 1.96308 Beta virt. eigenvalues -- 1.96858 1.97267 1.98957 1.99601 2.00516 Beta virt. eigenvalues -- 2.01158 2.01972 2.02744 2.04616 2.05104 Beta virt. eigenvalues -- 2.05483 2.06979 2.07234 2.08322 2.08910 Beta virt. eigenvalues -- 2.09551 2.10680 2.11447 2.12107 2.12747 Beta virt. eigenvalues -- 2.14700 2.14935 2.15275 2.15522 2.16995 Beta virt. eigenvalues -- 2.17981 2.19255 2.19939 2.20308 2.21153 Beta virt. eigenvalues -- 2.22800 2.23677 2.24578 2.26231 2.27506 Beta virt. eigenvalues -- 2.28127 2.29824 2.31638 2.32657 2.33209 Beta virt. eigenvalues -- 2.33919 2.35065 2.36183 2.37066 2.37402 Beta virt. eigenvalues -- 2.38182 2.39893 2.40685 2.41797 2.44487 Beta virt. eigenvalues -- 2.45110 2.45846 2.47219 2.50430 2.51395 Beta virt. eigenvalues -- 2.54201 2.54455 2.57035 2.57250 2.59947 Beta virt. eigenvalues -- 2.61229 2.63626 2.64226 2.66297 2.67130 Beta virt. eigenvalues -- 2.68816 2.69990 2.72053 2.73642 2.76388 Beta virt. eigenvalues -- 2.78941 2.79654 2.82442 2.83429 2.84265 Beta virt. eigenvalues -- 2.88208 2.88677 2.90656 2.93546 2.95710 Beta virt. eigenvalues -- 2.99482 3.00387 3.01096 3.04200 3.04805 Beta virt. eigenvalues -- 3.06256 3.08279 3.09511 3.12317 3.19404 Beta virt. eigenvalues -- 3.20345 3.21616 3.23278 3.25044 3.26932 Beta virt. eigenvalues -- 3.28711 3.29647 3.29934 3.33163 3.34008 Beta virt. eigenvalues -- 3.35956 3.36259 3.36877 3.38679 3.40888 Beta virt. eigenvalues -- 3.42022 3.42661 3.44889 3.45517 3.46010 Beta virt. eigenvalues -- 3.47178 3.47668 3.49919 3.51209 3.52151 Beta virt. eigenvalues -- 3.53634 3.55637 3.56411 3.57005 3.57518 Beta virt. eigenvalues -- 3.58677 3.59306 3.60227 3.61540 3.62406 Beta virt. eigenvalues -- 3.63715 3.64347 3.65484 3.65774 3.67893 Beta virt. eigenvalues -- 3.68640 3.69744 3.70844 3.71958 3.72314 Beta virt. eigenvalues -- 3.73461 3.74360 3.75464 3.76457 3.77429 Beta virt. eigenvalues -- 3.79010 3.80531 3.81081 3.81897 3.83109 Beta virt. eigenvalues -- 3.84245 3.85206 3.86786 3.87274 3.88356 Beta virt. eigenvalues -- 3.90058 3.91375 3.91701 3.92855 3.94213 Beta virt. eigenvalues -- 3.96182 3.97719 3.98479 4.00079 4.00656 Beta virt. eigenvalues -- 4.02584 4.03589 4.05339 4.06008 4.07174 Beta virt. eigenvalues -- 4.07991 4.08849 4.09922 4.10948 4.12431 Beta virt. eigenvalues -- 4.13349 4.14525 4.15194 4.16466 4.18143 Beta virt. eigenvalues -- 4.20198 4.21376 4.23823 4.24604 4.26366 Beta virt. eigenvalues -- 4.26660 4.27933 4.28592 4.30188 4.31415 Beta virt. eigenvalues -- 4.33386 4.33913 4.36856 4.37174 4.39865 Beta virt. eigenvalues -- 4.41519 4.42676 4.43834 4.44447 4.45296 Beta virt. eigenvalues -- 4.46651 4.47849 4.48268 4.51287 4.52268 Beta virt. eigenvalues -- 4.53435 4.54214 4.56564 4.56961 4.58145 Beta virt. eigenvalues -- 4.60674 4.61647 4.62035 4.63381 4.64019 Beta virt. eigenvalues -- 4.64671 4.65185 4.66988 4.69768 4.72887 Beta virt. eigenvalues -- 4.74287 4.74817 4.75609 4.77581 4.77911 Beta virt. eigenvalues -- 4.78374 4.82340 4.83886 4.84897 4.86618 Beta virt. eigenvalues -- 4.88294 4.89336 4.90847 4.92863 4.93087 Beta virt. eigenvalues -- 4.93656 4.97619 4.98809 5.01287 5.01892 Beta virt. eigenvalues -- 5.02911 5.05513 5.07037 5.08745 5.09010 Beta virt. eigenvalues -- 5.09792 5.11248 5.12508 5.13183 5.15620 Beta virt. eigenvalues -- 5.16101 5.17023 5.18735 5.20118 5.20737 Beta virt. eigenvalues -- 5.21327 5.24226 5.27156 5.27519 5.29631 Beta virt. eigenvalues -- 5.29812 5.31524 5.33069 5.34459 5.35571 Beta virt. eigenvalues -- 5.38873 5.39363 5.40619 5.42123 5.43197 Beta virt. eigenvalues -- 5.45103 5.45637 5.48109 5.51066 5.52557 Beta virt. eigenvalues -- 5.54870 5.58366 5.58647 5.60273 5.62718 Beta virt. eigenvalues -- 5.65906 5.67863 5.68941 5.71709 5.73782 Beta virt. eigenvalues -- 5.77665 5.80825 5.81920 5.84947 5.88061 Beta virt. eigenvalues -- 5.89570 5.90643 5.93152 5.95681 5.97619 Beta virt. eigenvalues -- 5.98134 5.99274 6.01867 6.03545 6.06650 Beta virt. eigenvalues -- 6.09621 6.14288 6.16427 6.21114 6.22066 Beta virt. eigenvalues -- 6.23328 6.24125 6.34607 6.40291 6.44001 Beta virt. eigenvalues -- 6.47135 6.49242 6.51473 6.57347 6.59304 Beta virt. eigenvalues -- 6.60712 6.61864 6.63556 6.66344 6.67781 Beta virt. eigenvalues -- 6.68260 6.70346 6.76458 6.78238 6.79260 Beta virt. eigenvalues -- 6.81669 6.82303 6.88379 6.97733 6.99170 Beta virt. eigenvalues -- 7.07055 7.08244 7.17763 7.18927 7.20387 Beta virt. eigenvalues -- 7.24810 7.26857 7.29050 7.34823 7.39818 Beta virt. eigenvalues -- 7.46272 7.55114 7.66600 7.77402 7.96120 Beta virt. eigenvalues -- 7.96636 8.28853 8.34162 13.18033 14.62995 Beta virt. eigenvalues -- 16.73562 17.36812 17.64846 17.77359 18.19091 Beta virt. eigenvalues -- 18.31390 19.39651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398694 0.487440 0.012683 -0.000210 -0.049301 -0.051617 2 C 0.487440 6.977005 0.428618 0.430884 -0.677132 0.004807 3 H 0.012683 0.428618 0.383971 -0.018477 -0.104214 0.016996 4 H -0.000210 0.430884 -0.018477 0.414922 -0.027287 -0.010028 5 C -0.049301 -0.677132 -0.104214 -0.027287 6.430229 -0.511325 6 C -0.051617 0.004807 0.016996 -0.010028 -0.511325 6.476422 7 H -0.001173 0.002012 -0.002668 0.000237 -0.010240 0.301885 8 H -0.039311 -0.114476 -0.014143 -0.004413 -0.050123 0.373599 9 C 0.005825 -0.007846 0.003905 0.002184 -0.021046 0.027816 10 H 0.003421 0.017461 0.002288 -0.000666 -0.135797 -0.050185 11 H 0.000804 -0.000286 0.000793 -0.000274 0.009971 -0.015615 12 C 0.000380 -0.020470 0.002127 -0.001178 -0.051373 -0.030055 13 H -0.000135 0.001712 0.000530 -0.000105 -0.026283 -0.018159 14 H -0.000176 -0.000244 0.000161 0.000022 0.018053 0.030389 15 C 0.004572 -0.043737 -0.010676 -0.024025 -0.241435 -0.079548 16 H -0.003810 -0.039580 0.000536 -0.002906 0.028374 -0.006147 17 H 0.001548 0.014963 -0.003095 0.000485 -0.039870 -0.056228 18 H -0.001515 -0.014506 0.001267 -0.011082 -0.106398 0.019264 19 O 0.015518 0.008186 0.008240 0.000433 -0.808157 0.334098 20 H -0.006437 -0.059475 -0.003353 -0.001516 0.110732 -0.050664 21 O -0.000567 -0.001760 0.000098 -0.000093 -0.017615 -0.000816 22 O 0.000204 0.000113 0.000048 -0.000020 -0.001746 -0.009197 7 8 9 10 11 12 1 H -0.001173 -0.039311 0.005825 0.003421 0.000804 0.000380 2 C 0.002012 -0.114476 -0.007846 0.017461 -0.000286 -0.020470 3 H -0.002668 -0.014143 0.003905 0.002288 0.000793 0.002127 4 H 0.000237 -0.004413 0.002184 -0.000666 -0.000274 -0.001178 5 C -0.010240 -0.050123 -0.021046 -0.135797 0.009971 -0.051373 6 C 0.301885 0.373599 0.027816 -0.050185 -0.015615 -0.030055 7 H 0.537235 -0.016018 -0.016123 -0.017608 -0.018155 0.003171 8 H -0.016018 0.653463 -0.119769 -0.052045 0.004444 -0.006287 9 C -0.016123 -0.119769 5.990378 0.409845 0.449602 -0.250450 10 H -0.017608 -0.052045 0.409845 0.697798 -0.018340 -0.044420 11 H -0.018155 0.004444 0.449602 -0.018340 0.485595 -0.116860 12 C 0.003171 -0.006287 -0.250450 -0.044420 -0.116860 6.286569 13 H -0.036394 -0.009326 0.039943 0.071535 0.002568 0.292870 14 H 0.013290 0.009787 -0.122998 -0.112635 -0.009188 0.390391 15 C -0.016102 0.028188 -0.017379 -0.015878 -0.000381 -0.015731 16 H -0.010457 0.007652 -0.003943 0.000309 0.001613 0.003193 17 H 0.002375 0.000272 0.006664 -0.016048 -0.009792 -0.011061 18 H 0.002501 0.001891 0.003580 0.001882 0.001553 -0.000104 19 O 0.011038 -0.023735 0.012593 0.033488 -0.000500 0.006534 20 H -0.003668 0.021785 0.007077 -0.022587 0.001999 0.000277 21 O -0.016766 -0.048270 0.007201 -0.004735 0.005253 0.035152 22 O -0.002634 0.008701 -0.019167 -0.004775 -0.002697 -0.117244 13 14 15 16 17 18 1 H -0.000135 -0.000176 0.004572 -0.003810 0.001548 -0.001515 2 C 0.001712 -0.000244 -0.043737 -0.039580 0.014963 -0.014506 3 H 0.000530 0.000161 -0.010676 0.000536 -0.003095 0.001267 4 H -0.000105 0.000022 -0.024025 -0.002906 0.000485 -0.011082 5 C -0.026283 0.018053 -0.241435 0.028374 -0.039870 -0.106398 6 C -0.018159 0.030389 -0.079548 -0.006147 -0.056228 0.019264 7 H -0.036394 0.013290 -0.016102 -0.010457 0.002375 0.002501 8 H -0.009326 0.009787 0.028188 0.007652 0.000272 0.001891 9 C 0.039943 -0.122998 -0.017379 -0.003943 0.006664 0.003580 10 H 0.071535 -0.112635 -0.015878 0.000309 -0.016048 0.001882 11 H 0.002568 -0.009188 -0.000381 0.001613 -0.009792 0.001553 12 C 0.292870 0.390391 -0.015731 0.003193 -0.011061 -0.000104 13 H 0.623869 -0.229230 -0.000887 0.000172 -0.000749 -0.000156 14 H -0.229230 0.686581 -0.000101 0.000104 -0.000234 0.000003 15 C -0.000887 -0.000101 6.474257 0.378214 0.403084 0.498597 16 H 0.000172 0.000104 0.378214 0.367323 -0.013609 0.000447 17 H -0.000749 -0.000234 0.403084 -0.013609 0.399934 -0.005181 18 H -0.000156 0.000003 0.498597 0.000447 -0.005181 0.416866 19 O 0.000632 0.000506 0.052485 -0.000646 -0.002865 0.002805 20 H -0.001019 0.000738 0.019230 -0.003206 0.016416 0.002558 21 O 0.012930 0.007450 0.000260 -0.000110 0.000195 -0.000011 22 O 0.042473 0.039213 -0.000497 0.000060 0.000073 -0.000065 19 20 21 22 1 H 0.015518 -0.006437 -0.000567 0.000204 2 C 0.008186 -0.059475 -0.001760 0.000113 3 H 0.008240 -0.003353 0.000098 0.000048 4 H 0.000433 -0.001516 -0.000093 -0.000020 5 C -0.808157 0.110732 -0.017615 -0.001746 6 C 0.334098 -0.050664 -0.000816 -0.009197 7 H 0.011038 -0.003668 -0.016766 -0.002634 8 H -0.023735 0.021785 -0.048270 0.008701 9 C 0.012593 0.007077 0.007201 -0.019167 10 H 0.033488 -0.022587 -0.004735 -0.004775 11 H -0.000500 0.001999 0.005253 -0.002697 12 C 0.006534 0.000277 0.035152 -0.117244 13 H 0.000632 -0.001019 0.012930 0.042473 14 H 0.000506 0.000738 0.007450 0.039213 15 C 0.052485 0.019230 0.000260 -0.000497 16 H -0.000646 -0.003206 -0.000110 0.000060 17 H -0.002865 0.016416 0.000195 0.000073 18 H 0.002805 0.002558 -0.000011 -0.000065 19 O 9.181802 0.083633 0.001630 0.000503 20 H 0.083633 0.751766 -0.000377 0.000239 21 O 0.001630 -0.000377 8.438720 -0.296531 22 O 0.000503 0.000239 -0.296531 8.760992 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000078 0.000341 0.000096 -0.000385 -0.000164 -0.000374 2 C 0.000341 0.001057 -0.000744 0.001311 -0.001232 -0.000202 3 H 0.000096 -0.000744 0.000266 -0.001273 0.004299 -0.000130 4 H -0.000385 0.001311 -0.001273 0.002526 -0.002746 -0.000075 5 C -0.000164 -0.001232 0.004299 -0.002746 -0.003286 -0.007665 6 C -0.000374 -0.000202 -0.000130 -0.000075 -0.007665 0.011261 7 H 0.000182 -0.000485 0.000374 -0.000089 0.000484 -0.002185 8 H 0.000556 -0.000688 -0.000501 0.000355 -0.005924 -0.005715 9 C 0.000020 0.001391 -0.001792 0.001280 0.013100 -0.003787 10 H -0.000067 -0.000369 -0.000199 0.000113 -0.001679 0.013060 11 H 0.000128 -0.000261 -0.000251 0.000032 -0.004603 -0.001771 12 C 0.000037 -0.000087 -0.000151 0.000086 0.001779 -0.007591 13 H -0.000036 -0.000351 0.000023 -0.000052 0.001138 0.003837 14 H 0.000047 0.000233 -0.000006 0.000025 -0.000816 -0.006170 15 C -0.000133 0.000086 -0.000003 -0.000646 0.001398 -0.000733 16 H -0.000058 -0.000412 -0.000046 -0.000125 0.002155 0.000164 17 H 0.000047 0.000619 0.000082 0.000031 -0.001869 -0.002082 18 H -0.000106 -0.000642 0.000209 -0.000682 0.001681 0.001287 19 O -0.000075 0.000251 -0.000433 0.000402 0.002149 0.000984 20 H 0.000025 -0.000049 0.000097 -0.000077 0.000132 -0.000421 21 O -0.000202 0.000443 0.000087 0.000005 0.001844 0.011095 22 O 0.000025 -0.000183 -0.000037 -0.000006 0.000563 -0.003139 7 8 9 10 11 12 1 H 0.000182 0.000556 0.000020 -0.000067 0.000128 0.000037 2 C -0.000485 -0.000688 0.001391 -0.000369 -0.000261 -0.000087 3 H 0.000374 -0.000501 -0.001792 -0.000199 -0.000251 -0.000151 4 H -0.000089 0.000355 0.001280 0.000113 0.000032 0.000086 5 C 0.000484 -0.005924 0.013100 -0.001679 -0.004603 0.001779 6 C -0.002185 -0.005715 -0.003787 0.013060 -0.001771 -0.007591 7 H -0.000547 -0.003192 0.003903 0.000145 0.001719 -0.000884 8 H -0.003192 0.018513 -0.006481 0.003197 0.004809 0.000718 9 C 0.003903 -0.006481 0.050274 -0.013928 -0.007714 -0.021976 10 H 0.000145 0.003197 -0.013928 0.005923 0.006215 -0.013086 11 H 0.001719 0.004809 -0.007714 0.006215 0.028535 -0.019950 12 C -0.000884 0.000718 -0.021976 -0.013086 -0.019950 0.015988 13 H 0.001013 0.002401 0.000644 0.000067 0.005797 -0.012293 14 H -0.001845 -0.002093 -0.015288 0.001683 -0.012522 0.038206 15 C 0.000849 -0.000036 -0.000942 0.000152 -0.000129 -0.001087 16 H -0.000061 0.000141 -0.001245 -0.000128 -0.000407 -0.000078 17 H 0.000161 -0.000319 0.003043 -0.000020 -0.000577 0.000239 18 H 0.000142 -0.000038 -0.002294 -0.000187 -0.000466 -0.000100 19 O 0.000008 0.000965 -0.002066 -0.000429 0.000064 -0.000128 20 H -0.000098 -0.000203 0.000344 -0.000124 -0.000190 0.000222 21 O -0.000189 -0.008176 0.014806 -0.000641 0.000671 0.001377 22 O 0.000970 0.002374 -0.003221 -0.000376 -0.000353 -0.003424 13 14 15 16 17 18 1 H -0.000036 0.000047 -0.000133 -0.000058 0.000047 -0.000106 2 C -0.000351 0.000233 0.000086 -0.000412 0.000619 -0.000642 3 H 0.000023 -0.000006 -0.000003 -0.000046 0.000082 0.000209 4 H -0.000052 0.000025 -0.000646 -0.000125 0.000031 -0.000682 5 C 0.001138 -0.000816 0.001398 0.002155 -0.001869 0.001681 6 C 0.003837 -0.006170 -0.000733 0.000164 -0.002082 0.001287 7 H 0.001013 -0.001845 0.000849 -0.000061 0.000161 0.000142 8 H 0.002401 -0.002093 -0.000036 0.000141 -0.000319 -0.000038 9 C 0.000644 -0.015288 -0.000942 -0.001245 0.003043 -0.002294 10 H 0.000067 0.001683 0.000152 -0.000128 -0.000020 -0.000187 11 H 0.005797 -0.012522 -0.000129 -0.000407 -0.000577 -0.000466 12 C -0.012293 0.038206 -0.001087 -0.000078 0.000239 -0.000100 13 H 0.018254 -0.006479 0.000526 0.000073 0.000016 0.000081 14 H -0.006479 0.026933 -0.000397 -0.000087 0.000019 -0.000046 15 C 0.000526 -0.000397 0.001490 -0.000168 -0.000392 0.000358 16 H 0.000073 -0.000087 -0.000168 0.000037 0.000100 0.000260 17 H 0.000016 0.000019 -0.000392 0.000100 0.000861 -0.000467 18 H 0.000081 -0.000046 0.000358 0.000260 -0.000467 0.001457 19 O -0.000183 0.000182 -0.000448 -0.000212 0.000393 -0.000569 20 H 0.000113 -0.000159 0.000075 0.000052 0.000086 0.000166 21 O -0.011456 -0.020928 0.000009 -0.000039 0.000092 0.000011 22 O 0.005459 0.010633 0.000037 0.000033 -0.000017 0.000002 19 20 21 22 1 H -0.000075 0.000025 -0.000202 0.000025 2 C 0.000251 -0.000049 0.000443 -0.000183 3 H -0.000433 0.000097 0.000087 -0.000037 4 H 0.000402 -0.000077 0.000005 -0.000006 5 C 0.002149 0.000132 0.001844 0.000563 6 C 0.000984 -0.000421 0.011095 -0.003139 7 H 0.000008 -0.000098 -0.000189 0.000970 8 H 0.000965 -0.000203 -0.008176 0.002374 9 C -0.002066 0.000344 0.014806 -0.003221 10 H -0.000429 -0.000124 -0.000641 -0.000376 11 H 0.000064 -0.000190 0.000671 -0.000353 12 C -0.000128 0.000222 0.001377 -0.003424 13 H -0.000183 0.000113 -0.011456 0.005459 14 H 0.000182 -0.000159 -0.020928 0.010633 15 C -0.000448 0.000075 0.000009 0.000037 16 H -0.000212 0.000052 -0.000039 0.000033 17 H 0.000393 0.000086 0.000092 -0.000017 18 H -0.000569 0.000166 0.000011 0.000002 19 O -0.000738 0.000040 -0.000143 -0.000016 20 H 0.000040 0.000020 -0.000012 0.000033 21 O -0.000143 -0.000012 0.452850 -0.156714 22 O -0.000016 0.000033 -0.156714 0.857464 Mulliken charges and spin densities: 1 2 1 H 0.223164 -0.000017 2 C -1.393691 0.000026 3 H 0.294364 -0.000034 4 H 0.253114 0.000009 5 C 2.281982 0.000737 6 C -0.695693 -0.000351 7 H 0.294261 0.000374 8 H 0.388134 0.000666 9 C -0.387892 0.008073 10 H 0.257693 -0.000677 11 H 0.227891 -0.001224 12 C -0.355431 -0.022184 13 H 0.233210 0.008593 14 H 0.278115 0.011125 15 C -1.392511 -0.000135 16 H 0.296416 -0.000051 17 H 0.312724 0.000043 18 H 0.185803 0.000059 19 O -0.918220 -0.000003 20 H 0.135853 0.000072 21 O -0.121239 0.284792 22 O -0.398046 0.710108 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.623048 -0.000016 5 C 2.281982 0.000737 6 C -0.013298 0.000688 9 C 0.097692 0.006173 12 C 0.155893 -0.002466 15 C -0.597569 -0.000084 19 O -0.782367 0.000069 21 O -0.121239 0.284792 22 O -0.398046 0.710108 Electronic spatial extent (au): = 1814.6092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8325 Y= 3.0556 Z= -1.3172 Tot= 3.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5794 YY= -55.0650 ZZ= -55.5967 XY= 3.3726 XZ= 1.8438 YZ= 3.0796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8324 YY= 4.6820 ZZ= 4.1503 XY= 3.3726 XZ= 1.8438 YZ= 3.0796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5240 YYY= -2.5303 ZZZ= 5.6816 XYY= 5.8056 XXY= 18.1231 XXZ= -4.0887 XZZ= 9.4843 YZZ= 5.1055 YYZ= 2.7691 XYZ= -3.3275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1929.9310 YYYY= -328.4744 ZZZZ= -198.4410 XXXY= 40.3726 XXXZ= 9.8587 YYYX= -2.4142 YYYZ= -0.8349 ZZZX= -5.9215 ZZZY= 9.2166 XXYY= -350.8448 XXZZ= -334.7668 YYZZ= -92.5382 XXYZ= 11.9581 YYXZ= -5.1458 ZZXY= -12.3073 N-N= 4.825960995228D+02 E-N=-2.045157806745D+03 KE= 4.593151361178D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00091 -0.00033 -0.00030 2 C(13) -0.00001 -0.01297 -0.00463 -0.00433 3 H(1) 0.00000 0.00282 0.00101 0.00094 4 H(1) 0.00000 -0.00727 -0.00260 -0.00243 5 C(13) 0.00000 0.00475 0.00169 0.00158 6 C(13) -0.00007 -0.08243 -0.02941 -0.02750 7 H(1) 0.00003 0.15089 0.05384 0.05033 8 H(1) 0.00020 0.90832 0.32411 0.30298 9 C(13) -0.00094 -1.05716 -0.37722 -0.35263 10 H(1) -0.00012 -0.52226 -0.18636 -0.17421 11 H(1) -0.00038 -1.71849 -0.61320 -0.57323 12 C(13) -0.01089 -12.24804 -4.37040 -4.08550 13 H(1) 0.00460 20.55208 7.33349 6.85544 14 H(1) 0.00553 24.71088 8.81746 8.24266 15 C(13) 0.00003 0.03158 0.01127 0.01053 16 H(1) 0.00000 -0.00101 -0.00036 -0.00034 17 H(1) 0.00000 -0.01932 -0.00689 -0.00644 18 H(1) 0.00000 0.02122 0.00757 0.00708 19 O(17) 0.00001 -0.00488 -0.00174 -0.00163 20 H(1) 0.00000 0.00093 0.00033 0.00031 21 O(17) 0.03904 -23.66848 -8.44550 -7.89496 22 O(17) 0.03954 -23.96799 -8.55237 -7.99486 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001391 -0.000578 -0.000814 2 Atom 0.001371 -0.000689 -0.000682 3 Atom 0.001107 -0.000625 -0.000482 4 Atom 0.000872 -0.000430 -0.000442 5 Atom 0.002364 -0.001195 -0.001169 6 Atom 0.005650 -0.002710 -0.002940 7 Atom 0.003452 -0.002467 -0.000985 8 Atom 0.008432 -0.003818 -0.004615 9 Atom 0.004393 -0.000681 -0.003712 10 Atom 0.004590 -0.001515 -0.003074 11 Atom 0.001797 0.000461 -0.002258 12 Atom 0.001126 0.007847 -0.008973 13 Atom -0.001291 -0.000082 0.001373 14 Atom -0.006000 0.015377 -0.009377 15 Atom 0.001144 -0.000460 -0.000684 16 Atom 0.000936 -0.000441 -0.000495 17 Atom 0.000978 -0.000272 -0.000707 18 Atom 0.000773 -0.000348 -0.000426 19 Atom 0.001694 -0.000964 -0.000730 20 Atom 0.001533 -0.000884 -0.000648 21 Atom -0.534267 -0.041245 0.575512 22 Atom -0.965172 -0.102681 1.067853 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000731 0.000130 0.000051 2 Atom 0.000278 0.000239 0.000028 3 Atom 0.000229 0.000537 0.000076 4 Atom 0.000150 0.000065 0.000009 5 Atom -0.000357 -0.000014 0.000034 6 Atom -0.001932 0.001830 -0.001017 7 Atom -0.000734 0.002697 -0.000366 8 Atom 0.002605 0.000983 0.000262 9 Atom -0.006161 0.000427 -0.000029 10 Atom -0.004963 -0.003403 0.002120 11 Atom -0.003500 0.000520 -0.000260 12 Atom -0.013230 0.003202 -0.008869 13 Atom -0.008314 0.008150 -0.010953 14 Atom -0.007536 -0.000346 -0.002146 15 Atom -0.000663 0.000159 -0.000076 16 Atom -0.000538 0.000431 -0.000157 17 Atom -0.000861 0.000007 -0.000001 18 Atom -0.000305 0.000037 -0.000011 19 Atom -0.000130 -0.000709 0.000059 20 Atom -0.000546 -0.000920 0.000217 21 Atom 0.458740 0.674658 1.005714 22 Atom 0.892885 1.207661 1.881934 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.442 -0.158 -0.148 0.1705 -0.6490 0.7414 1 H(1) Bbb -0.0008 -0.433 -0.155 -0.145 -0.2693 0.6931 0.6687 Bcc 0.0016 0.876 0.312 0.292 0.9478 0.3137 0.0566 Baa -0.0007 -0.098 -0.035 -0.033 -0.1511 0.9685 0.1979 2 C(13) Bbb -0.0007 -0.095 -0.034 -0.032 -0.0837 -0.2121 0.9737 Bcc 0.0014 0.193 0.069 0.064 0.9850 0.1306 0.1131 Baa -0.0007 -0.351 -0.125 -0.117 0.0241 0.8886 -0.4580 3 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.3153 0.4415 0.8400 Bcc 0.0013 0.695 0.248 0.232 0.9487 0.1242 0.2909 Baa -0.0004 -0.239 -0.085 -0.080 -0.0712 0.8507 -0.5207 4 H(1) Bbb -0.0004 -0.237 -0.085 -0.079 -0.1005 0.5133 0.8523 Bcc 0.0009 0.476 0.170 0.159 0.9924 0.1130 0.0489 Baa -0.0012 -0.167 -0.060 -0.056 0.0887 0.9132 -0.3976 5 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.0438 0.3952 0.9175 Bcc 0.0024 0.322 0.115 0.107 0.9951 -0.0988 -0.0049 Baa -0.0038 -0.517 -0.184 -0.172 -0.0130 0.6533 0.7570 6 C(13) Bbb -0.0027 -0.356 -0.127 -0.119 0.3048 0.7236 -0.6193 Bcc 0.0065 0.873 0.311 0.291 0.9523 -0.2227 0.2086 Baa -0.0026 -1.366 -0.488 -0.456 0.0761 0.9920 0.1004 7 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 -0.4324 -0.0579 0.8998 Bcc 0.0048 2.571 0.917 0.858 0.8985 -0.1119 0.4246 Baa -0.0047 -2.508 -0.895 -0.837 -0.0381 -0.1789 0.9831 8 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 -0.2094 0.9634 0.1672 Bcc 0.0090 4.823 1.721 1.609 0.9771 0.1995 0.0742 Baa -0.0048 -0.650 -0.232 -0.217 0.5509 0.8134 -0.1869 9 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.0792 0.1720 0.9819 Bcc 0.0085 1.145 0.408 0.382 0.8308 -0.5558 0.0303 Baa -0.0046 -2.431 -0.867 -0.811 -0.0431 -0.6178 0.7852 10 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.5646 0.6333 0.5293 Bcc 0.0087 4.655 1.661 1.553 0.8242 -0.4661 -0.3215 Baa -0.0025 -1.342 -0.479 -0.448 0.5738 0.6290 -0.5245 11 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 0.2818 0.4497 0.8476 Bcc 0.0047 2.528 0.902 0.843 0.7690 -0.6342 0.0808 Baa -0.0135 -1.810 -0.646 -0.604 0.2895 0.5150 0.8068 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.7727 0.3718 -0.5145 Bcc 0.0209 2.799 0.999 0.934 -0.5650 0.7724 -0.2903 Baa -0.0104 -5.558 -1.983 -1.854 0.1650 0.7768 0.6077 13 H(1) Bbb -0.0081 -4.298 -1.534 -1.434 0.8458 0.2055 -0.4924 Bcc 0.0185 9.855 3.517 3.287 0.5074 -0.5952 0.6231 Baa -0.0101 -5.378 -1.919 -1.794 0.4588 0.2086 0.8637 14 H(1) Bbb -0.0078 -4.176 -1.490 -1.393 0.8367 0.2256 -0.4990 Bcc 0.0179 9.553 3.409 3.187 -0.2990 0.9516 -0.0711 Baa -0.0007 -0.096 -0.034 -0.032 0.1824 0.6815 0.7087 15 C(13) Bbb -0.0007 -0.091 -0.033 -0.030 -0.2971 -0.6489 0.7004 Bcc 0.0014 0.188 0.067 0.063 0.9373 -0.3383 0.0841 Baa -0.0006 -0.336 -0.120 -0.112 0.1669 0.8654 0.4725 16 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 -0.3702 -0.3892 0.8435 Bcc 0.0012 0.663 0.236 0.221 0.9138 -0.3157 0.2554 Baa -0.0007 -0.380 -0.135 -0.127 0.4239 0.8290 -0.3648 17 H(1) Bbb -0.0007 -0.377 -0.134 -0.126 0.1632 0.3262 0.9311 Bcc 0.0014 0.756 0.270 0.252 0.8909 -0.4542 0.0030 Baa -0.0004 -0.228 -0.081 -0.076 0.1032 0.5094 0.8543 18 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 0.2257 0.8245 -0.5189 Bcc 0.0009 0.455 0.162 0.152 0.9687 -0.2464 0.0299 Baa -0.0010 0.071 0.025 0.024 -0.0530 0.9274 -0.3703 19 O(17) Bbb -0.0009 0.066 0.024 0.022 0.2610 0.3708 0.8913 Bcc 0.0019 -0.137 -0.049 -0.046 0.9639 -0.0494 -0.2617 Baa -0.0010 -0.541 -0.193 -0.180 -0.0028 0.8566 -0.5159 20 H(1) Bbb -0.0010 -0.520 -0.186 -0.174 0.3922 0.4755 0.7875 Bcc 0.0020 1.061 0.379 0.354 0.9199 -0.2002 -0.3373 Baa -0.8548 61.852 22.070 20.632 0.8599 0.1264 -0.4945 21 O(17) Bbb -0.7719 55.852 19.929 18.630 -0.3687 0.8239 -0.4304 Bcc 1.6267 -117.704 -42.000 -39.262 0.3530 0.5524 0.7551 Baa -1.5314 110.814 39.541 36.964 0.9338 -0.2612 -0.2448 22 O(17) Bbb -1.4881 107.676 38.421 35.917 0.0609 0.7898 -0.6103 Bcc 3.0195 -218.490 -77.963 -72.880 0.3527 0.5550 0.7534 --------------------------------------------------------------------------------- 1\1\GINC-NODE142\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M041\\0,2\H,-2.0383978 538,-2.2570893935,-0.2402547753\C,-2.4874463756,-1.325375167,-0.582994 5459\H,-2.450485815,-1.3006721928,-1.6721740014\H,-3.530101702,-1.3105 446101,-0.2677761891\C,-1.7444086622,-0.135717541,0.0075746848\C,-0.26 91675548,-0.1990178385,-0.4206616272\H,-0.2241515679,-0.1729774087,-1. 5132823806\H,0.1219470347,-1.1684148949,-0.1082064935\C,0.6228578879,0 .9037049745,0.1390743415\H,0.5840979929,0.9126672517,1.2311537728\H,0. 2849804299,1.8846242777,-0.2009976602\C,2.0681766488,0.7700084824,-0.2 850584395\H,2.1748997206,0.6553537362,-1.3641197067\H,2.6758127381,1.6 098316276,0.0507766257\C,-2.4100008341,1.1696426539,-0.4225608471\H,-2 .328471879,1.3128816413,-1.5007813806\H,-1.9531788155,2.0328240379,0.0 656367735\H,-3.4655887492,1.1531269689,-0.1537894163\O,-1.8549254478,- 0.2913918763,1.4224965754\H,-1.5684702241,0.5152951552,1.8515004297\O, 2.6118665122,-0.422162468,0.330191155\O,3.8294315157,-0.6527974165,-0. 0631218949\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0444597\S2=0.75 4542\S2-1=0.\S2A=0.750014\RMSD=2.777e-09\RMSF=1.512e-06\Dipole=-0.7207 47,1.1973006,-0.5296332\Quadrupole=-6.5791644,3.5221397,3.0570247,2.50 14673,1.3222037,2.294487\PG=C01 [X(C6H13O3)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 4 days 21 hours 28 minutes 19.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 13:09:35 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-r041-avtz.chk" ---- M041 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0383978538,-2.2570893935,-0.2402547753 C,0,-2.4874463756,-1.325375167,-0.5829945459 H,0,-2.450485815,-1.3006721928,-1.6721740014 H,0,-3.530101702,-1.3105446101,-0.2677761891 C,0,-1.7444086622,-0.135717541,0.0075746848 C,0,-0.2691675548,-0.1990178385,-0.4206616272 H,0,-0.2241515679,-0.1729774087,-1.5132823806 H,0,0.1219470347,-1.1684148949,-0.1082064935 C,0,0.6228578879,0.9037049745,0.1390743415 H,0,0.5840979929,0.9126672517,1.2311537728 H,0,0.2849804299,1.8846242777,-0.2009976602 C,0,2.0681766488,0.7700084824,-0.2850584395 H,0,2.1748997206,0.6553537362,-1.3641197067 H,0,2.6758127381,1.6098316276,0.0507766257 C,0,-2.4100008341,1.1696426539,-0.4225608471 H,0,-2.328471879,1.3128816413,-1.5007813806 H,0,-1.9531788155,2.0328240379,0.0656367735 H,0,-3.4655887492,1.1531269689,-0.1537894163 O,0,-1.8549254478,-0.2913918763,1.4224965754 H,0,-1.5684702241,0.5152951552,1.8515004297 O,0,2.6118665122,-0.422162468,0.330191155 O,0,3.8294315157,-0.6527974165,-0.0631218949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5374 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5271 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4277 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.091 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5248 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5122 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4476 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0918 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9575 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3001 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6449 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3654 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1912 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7393 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6989 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1434 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1601 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2486 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.1614 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.022 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.232 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.792 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4654 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5053 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.4244 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0055 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.9887 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1307 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.6113 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7546 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.0942 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.0334 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.3557 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.7297 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3593 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2348 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.2153 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3583 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.2929 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1165 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9843 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5605 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8696 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.8729 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5602 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8836 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.2079 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6699 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.0214 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.5242 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.2374 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -61.1835 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.2708 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.4423 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 178.5247 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.0209 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.2659 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.6393 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -55.7414 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.775 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -62.7564 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -178.137 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.8294 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 174.6724 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 59.2918 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.7418 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.1311 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.5383 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.942 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.6427 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.6879 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.7158 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.4636 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.133 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.4634 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -168.2723 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 74.1937 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -49.6783 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.7207 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -61.7824 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 178.4657 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 179.0274 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 60.5243 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -59.2276 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -64.438 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 177.0589 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 57.307 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.353 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 175.0892 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -66.9245 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.3568 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.9069 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 56.0793 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.682 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.0543 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 171.0405 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 175.6264 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 54.167 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -63.1641 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038398 -2.257089 -0.240255 2 6 0 -2.487446 -1.325375 -0.582995 3 1 0 -2.450486 -1.300672 -1.672174 4 1 0 -3.530102 -1.310545 -0.267776 5 6 0 -1.744409 -0.135718 0.007575 6 6 0 -0.269168 -0.199018 -0.420662 7 1 0 -0.224152 -0.172977 -1.513282 8 1 0 0.121947 -1.168415 -0.108206 9 6 0 0.622858 0.903705 0.139074 10 1 0 0.584098 0.912667 1.231154 11 1 0 0.284980 1.884624 -0.200998 12 6 0 2.068177 0.770008 -0.285058 13 1 0 2.174900 0.655354 -1.364120 14 1 0 2.675813 1.609832 0.050777 15 6 0 -2.410001 1.169643 -0.422561 16 1 0 -2.328472 1.312882 -1.500781 17 1 0 -1.953179 2.032824 0.065637 18 1 0 -3.465589 1.153127 -0.153789 19 8 0 -1.854925 -0.291392 1.422497 20 1 0 -1.568470 0.515295 1.851500 21 8 0 2.611867 -0.422162 0.330191 22 8 0 3.829432 -0.652797 -0.063122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089590 0.000000 3 H 1.770577 1.090086 0.000000 4 H 1.766886 1.089363 1.771440 0.000000 5 C 2.155938 1.521894 2.162688 2.155165 0.000000 6 C 2.719997 2.493149 2.745555 3.448559 1.537443 7 H 3.042304 2.704803 2.500701 3.711422 2.150715 8 H 2.422754 2.656877 3.013453 3.658295 2.136154 9 C 4.149312 3.894120 4.193488 4.723929 2.588753 10 H 4.369197 4.211217 4.747303 4.910815 2.831643 11 H 4.749044 4.258682 4.448960 4.976788 2.871185 12 C 5.101890 5.023256 5.160438 5.972413 3.929603 13 H 5.243784 5.125516 5.031414 6.133006 4.227093 14 H 6.104225 5.972968 6.141541 6.866109 4.752596 15 C 3.451640 2.501370 2.768687 2.725787 1.527087 16 H 3.797073 2.797857 2.622008 3.137926 2.171338 17 H 4.301650 3.461743 3.792031 3.711599 2.179341 18 H 3.697827 2.698880 3.058931 2.467151 2.156298 19 O 2.581157 2.343331 3.309128 2.588805 1.427744 20 H 3.504624 3.187374 4.061031 3.416580 1.963373 21 O 5.031632 5.258583 5.514404 6.234626 4.377587 22 O 6.085766 6.373819 6.515071 7.391701 5.598220 6 7 8 9 10 6 C 0.000000 7 H 1.093858 0.000000 8 H 1.091022 1.756394 0.000000 9 C 1.524799 2.146381 2.146099 0.000000 10 H 2.166195 3.060036 2.517612 1.092804 0.000000 11 H 2.167233 2.492996 3.058797 1.091793 1.756482 12 C 2.533886 2.766320 2.752557 1.512187 2.126438 13 H 2.755636 2.542406 3.019613 2.174880 3.054882 14 H 3.488137 3.746262 3.777057 2.172794 2.500920 15 C 2.540945 2.787515 3.460649 3.095866 3.430078 16 H 2.773668 2.576062 3.755083 3.401015 4.013316 17 H 2.837869 3.216843 3.818940 2.813586 3.008480 18 H 3.480894 3.756819 4.273412 4.106504 4.286706 19 O 2.433186 3.360393 2.649575 3.035595 2.726757 20 H 2.713144 3.688180 3.087530 2.808057 2.275145 21 O 2.985621 3.391679 2.636055 2.398042 2.589469 22 O 4.139114 4.331827 3.743439 3.570112 3.828579 11 12 13 14 15 11 H 0.000000 12 C 2.104572 0.000000 13 H 2.536879 1.090371 0.000000 14 H 2.419707 1.089637 1.778728 0.000000 15 C 2.797001 4.498076 4.708751 5.126726 0.000000 16 H 2.974300 4.593823 4.553172 5.247702 1.090745 17 H 2.258852 4.229538 4.580683 4.648301 1.091836 18 H 3.821529 5.548565 5.790318 6.161756 1.089393 19 O 3.456874 4.408293 4.990095 5.101358 2.418050 20 H 3.085950 4.225513 4.936866 4.738624 2.511513 21 O 3.319311 1.447550 2.054914 2.052111 5.321619 22 O 4.361267 2.275006 2.478171 2.542302 6.510069 16 17 18 19 20 16 H 0.000000 17 H 1.764321 0.000000 18 H 1.770012 1.763349 0.000000 19 O 3.368010 2.693084 2.676854 0.000000 20 H 3.528674 2.374911 2.833209 0.957520 0.000000 21 O 5.547052 5.190047 6.296923 4.600268 4.546254 22 O 6.621974 6.377125 7.515777 5.886390 5.845303 21 22 21 O 0.000000 22 O 1.300135 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.036642 -2.253536 -0.256593 2 6 0 -2.485673 -1.318702 -0.590754 3 1 0 -2.451682 -1.285467 -1.679803 4 1 0 -3.527442 -1.305303 -0.272555 5 6 0 -1.739791 -0.134476 0.007103 6 6 0 -0.265799 -0.195890 -0.425685 7 1 0 -0.223761 -0.161299 -1.518187 8 1 0 0.125176 -1.168108 -0.121944 9 6 0 0.628895 0.901497 0.140245 10 1 0 0.593147 0.901905 1.232464 11 1 0 0.291093 1.885401 -0.191168 12 6 0 2.072904 0.769687 -0.288910 13 1 0 2.176542 0.663418 -1.369130 14 1 0 2.682324 1.606230 0.051843 15 6 0 -2.405221 1.174897 -0.410916 16 1 0 -2.326510 1.326533 -1.488197 17 1 0 -1.946172 2.033750 0.082794 18 1 0 -3.460083 1.157330 -0.139372 19 8 0 -1.846577 -0.301167 1.421056 20 1 0 -1.558114 0.501831 1.855600 21 8 0 2.617058 -0.427835 0.315442 22 8 0 3.833299 -0.656593 -0.083029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930692 0.6718598 0.6434001 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 482.6104923789 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 = 482.5960995228 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r041-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) = -462.044459678 A.U. after 1 cycles NFock= 1 Conv=0.53D-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 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 0.14247330D+03 **** Warning!!: The largest beta MO coefficient is 0.14305374D+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= 6.96D+01 1.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.41D+00 3.43D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.99D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.31D-02 1.39D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.71D-04 1.10D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.59D-06 1.21D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.70D-08 1.24D-05. 33 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.78D-10 1.12D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.64D-12 8.72D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 7.99D-14 2.09D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.74D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 69 vectors. Isotropic polarizability for W= 0.000000 90.20 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 -- -19.37528 -19.32211 -19.25428 -10.35513 -10.35200 Alpha occ. eigenvalues -- -10.30651 -10.29025 -10.28379 -10.27421 -1.30978 Alpha occ. eigenvalues -- -1.13274 -0.99392 -0.91289 -0.86672 -0.80078 Alpha occ. eigenvalues -- -0.78696 -0.71628 -0.67132 -0.62449 -0.62263 Alpha occ. eigenvalues -- -0.59322 -0.57709 -0.55803 -0.54082 -0.53847 Alpha occ. eigenvalues -- -0.50673 -0.49093 -0.48003 -0.47166 -0.45764 Alpha occ. eigenvalues -- -0.44901 -0.43926 -0.43292 -0.40530 -0.37043 Alpha occ. eigenvalues -- -0.36575 -0.36301 Alpha virt. eigenvalues -- 0.02433 0.03286 0.03487 0.04107 0.04972 Alpha virt. eigenvalues -- 0.05423 0.05538 0.05975 0.06281 0.07584 Alpha virt. eigenvalues -- 0.07746 0.08222 0.08631 0.09856 0.10683 Alpha virt. eigenvalues -- 0.11173 0.11499 0.11651 0.12327 0.12425 Alpha virt. eigenvalues -- 0.12625 0.12874 0.13502 0.13825 0.14026 Alpha virt. eigenvalues -- 0.14393 0.14646 0.15523 0.16061 0.16182 Alpha virt. eigenvalues -- 0.17176 0.17366 0.18111 0.18349 0.18828 Alpha virt. eigenvalues -- 0.20205 0.20389 0.20748 0.20922 0.21508 Alpha virt. eigenvalues -- 0.22075 0.22761 0.22940 0.23174 0.23683 Alpha virt. eigenvalues -- 0.23807 0.24736 0.24982 0.25342 0.25909 Alpha virt. eigenvalues -- 0.26146 0.26574 0.27793 0.28442 0.28558 Alpha virt. eigenvalues -- 0.28801 0.29128 0.29590 0.30350 0.30870 Alpha virt. eigenvalues -- 0.31178 0.31634 0.31889 0.32327 0.32923 Alpha virt. eigenvalues -- 0.34167 0.34276 0.34509 0.34969 0.35537 Alpha virt. eigenvalues -- 0.36478 0.36907 0.37069 0.37451 0.37647 Alpha virt. eigenvalues -- 0.38095 0.38527 0.38884 0.39635 0.39876 Alpha virt. eigenvalues -- 0.40146 0.40654 0.41052 0.41223 0.41629 Alpha virt. eigenvalues -- 0.41869 0.42497 0.42778 0.43209 0.43728 Alpha virt. eigenvalues -- 0.44239 0.44611 0.45012 0.45388 0.46044 Alpha virt. eigenvalues -- 0.46677 0.46935 0.47427 0.48300 0.48728 Alpha virt. eigenvalues -- 0.49214 0.49436 0.49919 0.50506 0.51019 Alpha virt. eigenvalues -- 0.51187 0.51777 0.52440 0.52926 0.53424 Alpha virt. eigenvalues -- 0.53852 0.54943 0.55143 0.55520 0.55849 Alpha virt. eigenvalues -- 0.56097 0.57746 0.57827 0.58252 0.58471 Alpha virt. eigenvalues -- 0.59462 0.59732 0.59814 0.60858 0.61184 Alpha virt. eigenvalues -- 0.61996 0.62648 0.63027 0.63651 0.64044 Alpha virt. eigenvalues -- 0.65413 0.66501 0.66977 0.67505 0.67715 Alpha virt. eigenvalues -- 0.68714 0.68777 0.70133 0.70741 0.71464 Alpha virt. eigenvalues -- 0.71954 0.73111 0.73493 0.73936 0.74788 Alpha virt. eigenvalues -- 0.74979 0.75897 0.76078 0.76913 0.77720 Alpha virt. eigenvalues -- 0.78093 0.78540 0.80078 0.80256 0.80313 Alpha virt. eigenvalues -- 0.80770 0.81732 0.81970 0.82811 0.83288 Alpha virt. eigenvalues -- 0.84099 0.84259 0.84745 0.85015 0.85679 Alpha virt. eigenvalues -- 0.86981 0.87198 0.87729 0.88488 0.89177 Alpha virt. eigenvalues -- 0.89908 0.90001 0.90272 0.90585 0.91926 Alpha virt. eigenvalues -- 0.91956 0.92467 0.93545 0.94037 0.95087 Alpha virt. eigenvalues -- 0.95941 0.96443 0.96731 0.97140 0.97452 Alpha virt. eigenvalues -- 0.98020 0.98524 0.99111 0.99812 1.00523 Alpha virt. eigenvalues -- 1.01215 1.02189 1.02721 1.03183 1.03934 Alpha virt. eigenvalues -- 1.04774 1.05340 1.05621 1.05784 1.07276 Alpha virt. eigenvalues -- 1.07441 1.07893 1.09253 1.09370 1.10090 Alpha virt. eigenvalues -- 1.10209 1.11120 1.11651 1.12615 1.13096 Alpha virt. eigenvalues -- 1.13470 1.14123 1.14284 1.14741 1.15947 Alpha virt. eigenvalues -- 1.16886 1.17198 1.17590 1.18780 1.19176 Alpha virt. eigenvalues -- 1.20245 1.20395 1.21573 1.22113 1.22592 Alpha virt. eigenvalues -- 1.24056 1.24975 1.25680 1.26898 1.27202 Alpha virt. eigenvalues -- 1.27436 1.28555 1.28960 1.29574 1.30904 Alpha virt. eigenvalues -- 1.32507 1.32708 1.33282 1.33671 1.34215 Alpha virt. eigenvalues -- 1.35253 1.35808 1.36600 1.36750 1.37222 Alpha virt. eigenvalues -- 1.38906 1.40251 1.40796 1.41101 1.42162 Alpha virt. eigenvalues -- 1.42965 1.43959 1.44514 1.45222 1.46098 Alpha virt. eigenvalues -- 1.46478 1.47655 1.48031 1.48436 1.49239 Alpha virt. eigenvalues -- 1.49900 1.50691 1.51527 1.52408 1.52850 Alpha virt. eigenvalues -- 1.53736 1.54947 1.55372 1.56038 1.56375 Alpha virt. eigenvalues -- 1.56819 1.57542 1.58207 1.58492 1.59155 Alpha virt. eigenvalues -- 1.59927 1.60335 1.60830 1.61914 1.62483 Alpha virt. eigenvalues -- 1.63029 1.63797 1.64208 1.64698 1.65271 Alpha virt. eigenvalues -- 1.65491 1.66697 1.66957 1.68487 1.69138 Alpha virt. eigenvalues -- 1.69664 1.70450 1.70598 1.71600 1.72146 Alpha virt. eigenvalues -- 1.72822 1.73963 1.75149 1.76025 1.76617 Alpha virt. eigenvalues -- 1.77530 1.77829 1.79263 1.79751 1.80432 Alpha virt. eigenvalues -- 1.80823 1.81142 1.81934 1.83539 1.84512 Alpha virt. eigenvalues -- 1.85054 1.85447 1.85921 1.87676 1.87857 Alpha virt. eigenvalues -- 1.89356 1.89573 1.90224 1.91336 1.92770 Alpha virt. eigenvalues -- 1.93166 1.93847 1.94995 1.95950 1.96797 Alpha virt. eigenvalues -- 1.97185 1.98756 1.99424 2.00333 2.01087 Alpha virt. eigenvalues -- 2.01888 2.02522 2.04303 2.04669 2.05332 Alpha virt. eigenvalues -- 2.06803 2.07041 2.08082 2.08569 2.09102 Alpha virt. eigenvalues -- 2.10449 2.11227 2.11620 2.12449 2.14204 Alpha virt. eigenvalues -- 2.14625 2.15148 2.15209 2.16668 2.17643 Alpha virt. eigenvalues -- 2.19108 2.19611 2.19863 2.20315 2.22597 Alpha virt. eigenvalues -- 2.23338 2.24170 2.25881 2.27233 2.27836 Alpha virt. eigenvalues -- 2.29739 2.31483 2.32462 2.32841 2.33795 Alpha virt. eigenvalues -- 2.34768 2.36007 2.36852 2.37225 2.37847 Alpha virt. eigenvalues -- 2.39656 2.40438 2.41553 2.44322 2.45010 Alpha virt. eigenvalues -- 2.45762 2.47068 2.50223 2.51313 2.53868 Alpha virt. eigenvalues -- 2.54332 2.56793 2.57043 2.59657 2.61091 Alpha virt. eigenvalues -- 2.63484 2.64127 2.66121 2.66902 2.68603 Alpha virt. eigenvalues -- 2.69767 2.71793 2.73284 2.76247 2.78496 Alpha virt. eigenvalues -- 2.79502 2.81893 2.82934 2.84076 2.88151 Alpha virt. eigenvalues -- 2.88553 2.90623 2.93409 2.95536 2.99172 Alpha virt. eigenvalues -- 3.00282 3.00739 3.04011 3.04691 3.06136 Alpha virt. eigenvalues -- 3.08006 3.09474 3.12258 3.19130 3.20314 Alpha virt. eigenvalues -- 3.21075 3.22243 3.24952 3.26526 3.28576 Alpha virt. eigenvalues -- 3.29380 3.29649 3.33059 3.33943 3.35749 Alpha virt. eigenvalues -- 3.36218 3.36819 3.38652 3.40791 3.41868 Alpha virt. eigenvalues -- 3.42560 3.44862 3.45447 3.45752 3.47128 Alpha virt. eigenvalues -- 3.47587 3.49897 3.51074 3.52135 3.53498 Alpha virt. eigenvalues -- 3.55589 3.56393 3.56969 3.57487 3.58595 Alpha virt. eigenvalues -- 3.59254 3.60191 3.61519 3.62326 3.63678 Alpha virt. eigenvalues -- 3.64318 3.65479 3.65753 3.67878 3.68631 Alpha virt. eigenvalues -- 3.69700 3.70805 3.71870 3.72290 3.73447 Alpha virt. eigenvalues -- 3.74196 3.75433 3.76438 3.77384 3.78982 Alpha virt. eigenvalues -- 3.80496 3.81044 3.81844 3.83079 3.84213 Alpha virt. eigenvalues -- 3.85146 3.86744 3.87212 3.88275 3.90045 Alpha virt. eigenvalues -- 3.91345 3.91625 3.92773 3.94186 3.96121 Alpha virt. eigenvalues -- 3.97619 3.98414 4.00036 4.00596 4.02528 Alpha virt. eigenvalues -- 4.03511 4.05201 4.05887 4.07107 4.07914 Alpha virt. eigenvalues -- 4.08785 4.09787 4.10914 4.12385 4.13007 Alpha virt. eigenvalues -- 4.14220 4.15127 4.16385 4.17992 4.19550 Alpha virt. eigenvalues -- 4.21291 4.23609 4.24354 4.26143 4.26461 Alpha virt. eigenvalues -- 4.27686 4.28409 4.30137 4.31265 4.32442 Alpha virt. eigenvalues -- 4.33831 4.36762 4.37006 4.39530 4.40844 Alpha virt. eigenvalues -- 4.42595 4.43800 4.43973 4.45201 4.46535 Alpha virt. eigenvalues -- 4.47418 4.47699 4.51231 4.52143 4.53305 Alpha virt. eigenvalues -- 4.54076 4.55881 4.56518 4.57686 4.60502 Alpha virt. eigenvalues -- 4.61338 4.61738 4.63194 4.63938 4.64328 Alpha virt. eigenvalues -- 4.65096 4.66712 4.69593 4.72794 4.74256 Alpha virt. eigenvalues -- 4.74794 4.75526 4.77398 4.77822 4.78315 Alpha virt. eigenvalues -- 4.82178 4.83850 4.84828 4.86527 4.88247 Alpha virt. eigenvalues -- 4.89236 4.90726 4.92818 4.92999 4.93581 Alpha virt. eigenvalues -- 4.97546 4.98632 5.01235 5.01756 5.02848 Alpha virt. eigenvalues -- 5.05481 5.07006 5.08694 5.08986 5.09719 Alpha virt. eigenvalues -- 5.11192 5.12463 5.13103 5.15565 5.16026 Alpha virt. eigenvalues -- 5.16987 5.18713 5.20085 5.20687 5.21275 Alpha virt. eigenvalues -- 5.24199 5.26990 5.27474 5.29535 5.29764 Alpha virt. eigenvalues -- 5.31497 5.33041 5.34412 5.35513 5.38782 Alpha virt. eigenvalues -- 5.39354 5.40581 5.42089 5.43158 5.45085 Alpha virt. eigenvalues -- 5.45607 5.48074 5.51034 5.52532 5.54821 Alpha virt. eigenvalues -- 5.58343 5.58616 5.60239 5.62702 5.65839 Alpha virt. eigenvalues -- 5.67828 5.68763 5.70893 5.73615 5.77281 Alpha virt. eigenvalues -- 5.80778 5.81771 5.84863 5.88003 5.89468 Alpha virt. eigenvalues -- 5.90405 5.92985 5.95515 5.97287 5.97500 Alpha virt. eigenvalues -- 5.98502 6.01513 6.02108 6.06578 6.09560 Alpha virt. eigenvalues -- 6.13807 6.15442 6.17248 6.19968 6.20978 Alpha virt. eigenvalues -- 6.22781 6.33648 6.39089 6.42210 6.45360 Alpha virt. eigenvalues -- 6.49007 6.50516 6.57055 6.58817 6.60125 Alpha virt. eigenvalues -- 6.60761 6.63174 6.64839 6.66540 6.67779 Alpha virt. eigenvalues -- 6.70197 6.73035 6.76446 6.76624 6.78629 Alpha virt. eigenvalues -- 6.82143 6.86654 6.93794 6.95813 7.07028 Alpha virt. eigenvalues -- 7.08232 7.16428 7.16912 7.18296 7.24052 Alpha virt. eigenvalues -- 7.25848 7.26904 7.33692 7.39535 7.43176 Alpha virt. eigenvalues -- 7.55085 7.66589 7.76382 7.94935 7.96613 Alpha virt. eigenvalues -- 8.27831 8.34148 13.15066 14.61571 16.73556 Alpha virt. eigenvalues -- 17.36817 17.64839 17.77364 18.19090 18.31401 Alpha virt. eigenvalues -- 19.39651 Beta occ. eigenvalues -- -19.36641 -19.30530 -19.25428 -10.35549 -10.35200 Beta occ. eigenvalues -- -10.30653 -10.29024 -10.28379 -10.27421 -1.28147 Beta occ. eigenvalues -- -1.13274 -0.96785 -0.90833 -0.85865 -0.80068 Beta occ. eigenvalues -- -0.78090 -0.71301 -0.67079 -0.60978 -0.60446 Beta occ. eigenvalues -- -0.57973 -0.57078 -0.54501 -0.53819 -0.53266 Beta occ. eigenvalues -- -0.49475 -0.47887 -0.47179 -0.46801 -0.45228 Beta occ. eigenvalues -- -0.44753 -0.43507 -0.43131 -0.40363 -0.36461 Beta occ. eigenvalues -- -0.34931 Beta virt. eigenvalues -- -0.03245 0.02458 0.03324 0.03528 0.04128 Beta virt. eigenvalues -- 0.05038 0.05476 0.05587 0.06001 0.06276 Beta virt. eigenvalues -- 0.07638 0.07779 0.08257 0.08671 0.09866 Beta virt. eigenvalues -- 0.10709 0.11223 0.11511 0.11694 0.12380 Beta virt. eigenvalues -- 0.12479 0.12702 0.12890 0.13522 0.14021 Beta virt. eigenvalues -- 0.14041 0.14478 0.14767 0.15561 0.16103 Beta virt. eigenvalues -- 0.16319 0.17205 0.17430 0.18229 0.18401 Beta virt. eigenvalues -- 0.18940 0.20248 0.20469 0.20874 0.21122 Beta virt. eigenvalues -- 0.21567 0.22238 0.22828 0.23184 0.23536 Beta virt. eigenvalues -- 0.23760 0.24011 0.24865 0.25081 0.25528 Beta virt. eigenvalues -- 0.26162 0.26457 0.26676 0.27904 0.28516 Beta virt. eigenvalues -- 0.28577 0.28825 0.29184 0.29678 0.30348 Beta virt. eigenvalues -- 0.30923 0.31241 0.31689 0.31935 0.32363 Beta virt. eigenvalues -- 0.32964 0.34205 0.34304 0.34547 0.34979 Beta virt. eigenvalues -- 0.35640 0.36606 0.36951 0.37092 0.37480 Beta virt. eigenvalues -- 0.37670 0.38125 0.38540 0.38911 0.39644 Beta virt. eigenvalues -- 0.39894 0.40193 0.40693 0.41084 0.41237 Beta virt. eigenvalues -- 0.41681 0.41889 0.42559 0.42814 0.43248 Beta virt. eigenvalues -- 0.43759 0.44307 0.44633 0.45019 0.45448 Beta virt. eigenvalues -- 0.46078 0.46715 0.46970 0.47490 0.48320 Beta virt. eigenvalues -- 0.48764 0.49242 0.49456 0.49943 0.50522 Beta virt. eigenvalues -- 0.51090 0.51269 0.51810 0.52478 0.52960 Beta virt. eigenvalues -- 0.53457 0.53892 0.54973 0.55172 0.55557 Beta virt. eigenvalues -- 0.55882 0.56126 0.57774 0.57881 0.58266 Beta virt. eigenvalues -- 0.58598 0.59499 0.59772 0.59862 0.60881 Beta virt. eigenvalues -- 0.61229 0.62020 0.62708 0.63055 0.63751 Beta virt. eigenvalues -- 0.64066 0.65486 0.66562 0.67013 0.67555 Beta virt. eigenvalues -- 0.67757 0.68734 0.68823 0.70319 0.70783 Beta virt. eigenvalues -- 0.71538 0.72052 0.73189 0.73624 0.74073 Beta virt. eigenvalues -- 0.74811 0.75053 0.75939 0.76113 0.77303 Beta virt. eigenvalues -- 0.77860 0.78197 0.78589 0.80138 0.80286 Beta virt. eigenvalues -- 0.80436 0.80908 0.81779 0.82007 0.82930 Beta virt. eigenvalues -- 0.83373 0.84113 0.84305 0.84760 0.85124 Beta virt. eigenvalues -- 0.85741 0.87045 0.87259 0.87814 0.88542 Beta virt. eigenvalues -- 0.89368 0.89976 0.90101 0.90341 0.90676 Beta virt. eigenvalues -- 0.91963 0.91975 0.92547 0.93729 0.94074 Beta virt. eigenvalues -- 0.95105 0.96004 0.96476 0.96799 0.97181 Beta virt. eigenvalues -- 0.97503 0.98035 0.98561 0.99197 0.99907 Beta virt. eigenvalues -- 1.00699 1.01336 1.02215 1.02748 1.03274 Beta virt. eigenvalues -- 1.04052 1.04795 1.05390 1.05718 1.05864 Beta virt. eigenvalues -- 1.07289 1.07553 1.07954 1.09372 1.09483 Beta virt. eigenvalues -- 1.10116 1.10245 1.11208 1.11665 1.12643 Beta virt. eigenvalues -- 1.13166 1.13655 1.14165 1.14446 1.14771 Beta virt. eigenvalues -- 1.16098 1.16918 1.17248 1.17621 1.18799 Beta virt. eigenvalues -- 1.19190 1.20264 1.20430 1.21625 1.22207 Beta virt. eigenvalues -- 1.22782 1.24060 1.25057 1.25756 1.26921 Beta virt. eigenvalues -- 1.27289 1.27472 1.28564 1.29157 1.29587 Beta virt. eigenvalues -- 1.30936 1.32579 1.32771 1.33330 1.33742 Beta virt. eigenvalues -- 1.34233 1.35304 1.36020 1.36670 1.36838 Beta virt. eigenvalues -- 1.37272 1.38972 1.40271 1.40845 1.41392 Beta virt. eigenvalues -- 1.42238 1.43142 1.43998 1.44527 1.45298 Beta virt. eigenvalues -- 1.46257 1.46549 1.47673 1.48087 1.48502 Beta virt. eigenvalues -- 1.49300 1.50023 1.50712 1.51585 1.52433 Beta virt. eigenvalues -- 1.52877 1.53757 1.55014 1.55400 1.56067 Beta virt. eigenvalues -- 1.56461 1.56851 1.57623 1.58250 1.58556 Beta virt. eigenvalues -- 1.59199 1.60004 1.60409 1.60857 1.62005 Beta virt. eigenvalues -- 1.62530 1.63060 1.63862 1.64254 1.64754 Beta virt. eigenvalues -- 1.65352 1.65538 1.66790 1.67000 1.68513 Beta virt. eigenvalues -- 1.69173 1.69729 1.70511 1.70619 1.71627 Beta virt. eigenvalues -- 1.72203 1.72861 1.74005 1.75175 1.76071 Beta virt. eigenvalues -- 1.76691 1.77570 1.77874 1.79296 1.79781 Beta virt. eigenvalues -- 1.80487 1.80850 1.81219 1.82046 1.83636 Beta virt. eigenvalues -- 1.84556 1.85111 1.85487 1.86043 1.87786 Beta virt. eigenvalues -- 1.87943 1.89375 1.89656 1.90301 1.91456 Beta virt. eigenvalues -- 1.92860 1.93251 1.93867 1.95105 1.96308 Beta virt. eigenvalues -- 1.96858 1.97267 1.98957 1.99601 2.00516 Beta virt. eigenvalues -- 2.01158 2.01972 2.02744 2.04616 2.05104 Beta virt. eigenvalues -- 2.05483 2.06979 2.07234 2.08322 2.08910 Beta virt. eigenvalues -- 2.09551 2.10680 2.11447 2.12107 2.12747 Beta virt. eigenvalues -- 2.14700 2.14935 2.15275 2.15522 2.16995 Beta virt. eigenvalues -- 2.17981 2.19255 2.19939 2.20308 2.21153 Beta virt. eigenvalues -- 2.22800 2.23677 2.24578 2.26231 2.27506 Beta virt. eigenvalues -- 2.28127 2.29824 2.31638 2.32657 2.33209 Beta virt. eigenvalues -- 2.33919 2.35065 2.36183 2.37066 2.37402 Beta virt. eigenvalues -- 2.38182 2.39893 2.40685 2.41797 2.44487 Beta virt. eigenvalues -- 2.45110 2.45846 2.47219 2.50430 2.51395 Beta virt. eigenvalues -- 2.54201 2.54455 2.57035 2.57250 2.59947 Beta virt. eigenvalues -- 2.61229 2.63626 2.64226 2.66297 2.67130 Beta virt. eigenvalues -- 2.68816 2.69990 2.72053 2.73642 2.76388 Beta virt. eigenvalues -- 2.78941 2.79654 2.82442 2.83429 2.84265 Beta virt. eigenvalues -- 2.88208 2.88677 2.90656 2.93546 2.95710 Beta virt. eigenvalues -- 2.99482 3.00387 3.01096 3.04200 3.04805 Beta virt. eigenvalues -- 3.06256 3.08279 3.09511 3.12317 3.19404 Beta virt. eigenvalues -- 3.20345 3.21616 3.23278 3.25044 3.26932 Beta virt. eigenvalues -- 3.28711 3.29647 3.29934 3.33163 3.34008 Beta virt. eigenvalues -- 3.35956 3.36259 3.36877 3.38679 3.40888 Beta virt. eigenvalues -- 3.42022 3.42661 3.44889 3.45517 3.46010 Beta virt. eigenvalues -- 3.47178 3.47668 3.49919 3.51209 3.52151 Beta virt. eigenvalues -- 3.53634 3.55637 3.56411 3.57005 3.57518 Beta virt. eigenvalues -- 3.58677 3.59306 3.60227 3.61540 3.62406 Beta virt. eigenvalues -- 3.63715 3.64347 3.65484 3.65774 3.67893 Beta virt. eigenvalues -- 3.68640 3.69744 3.70844 3.71958 3.72314 Beta virt. eigenvalues -- 3.73461 3.74360 3.75464 3.76457 3.77429 Beta virt. eigenvalues -- 3.79010 3.80531 3.81081 3.81897 3.83109 Beta virt. eigenvalues -- 3.84245 3.85206 3.86786 3.87274 3.88356 Beta virt. eigenvalues -- 3.90058 3.91375 3.91701 3.92855 3.94213 Beta virt. eigenvalues -- 3.96182 3.97719 3.98479 4.00079 4.00656 Beta virt. eigenvalues -- 4.02584 4.03589 4.05339 4.06008 4.07174 Beta virt. eigenvalues -- 4.07991 4.08849 4.09922 4.10948 4.12431 Beta virt. eigenvalues -- 4.13349 4.14525 4.15194 4.16466 4.18143 Beta virt. eigenvalues -- 4.20198 4.21376 4.23823 4.24604 4.26366 Beta virt. eigenvalues -- 4.26660 4.27933 4.28592 4.30188 4.31415 Beta virt. eigenvalues -- 4.33386 4.33913 4.36856 4.37174 4.39865 Beta virt. eigenvalues -- 4.41519 4.42676 4.43834 4.44447 4.45296 Beta virt. eigenvalues -- 4.46651 4.47849 4.48268 4.51287 4.52268 Beta virt. eigenvalues -- 4.53435 4.54214 4.56564 4.56961 4.58145 Beta virt. eigenvalues -- 4.60674 4.61647 4.62035 4.63381 4.64019 Beta virt. eigenvalues -- 4.64671 4.65185 4.66988 4.69768 4.72887 Beta virt. eigenvalues -- 4.74287 4.74817 4.75609 4.77581 4.77911 Beta virt. eigenvalues -- 4.78374 4.82340 4.83886 4.84897 4.86618 Beta virt. eigenvalues -- 4.88294 4.89336 4.90847 4.92863 4.93087 Beta virt. eigenvalues -- 4.93656 4.97619 4.98809 5.01287 5.01892 Beta virt. eigenvalues -- 5.02911 5.05513 5.07037 5.08745 5.09010 Beta virt. eigenvalues -- 5.09792 5.11248 5.12508 5.13183 5.15620 Beta virt. eigenvalues -- 5.16101 5.17023 5.18735 5.20118 5.20737 Beta virt. eigenvalues -- 5.21327 5.24226 5.27156 5.27519 5.29631 Beta virt. eigenvalues -- 5.29812 5.31524 5.33069 5.34459 5.35571 Beta virt. eigenvalues -- 5.38873 5.39363 5.40619 5.42123 5.43197 Beta virt. eigenvalues -- 5.45103 5.45637 5.48109 5.51066 5.52557 Beta virt. eigenvalues -- 5.54870 5.58366 5.58647 5.60273 5.62718 Beta virt. eigenvalues -- 5.65906 5.67863 5.68941 5.71709 5.73782 Beta virt. eigenvalues -- 5.77665 5.80825 5.81920 5.84947 5.88061 Beta virt. eigenvalues -- 5.89570 5.90643 5.93152 5.95681 5.97619 Beta virt. eigenvalues -- 5.98134 5.99274 6.01867 6.03545 6.06650 Beta virt. eigenvalues -- 6.09621 6.14288 6.16427 6.21114 6.22066 Beta virt. eigenvalues -- 6.23328 6.24125 6.34607 6.40291 6.44001 Beta virt. eigenvalues -- 6.47135 6.49242 6.51473 6.57347 6.59304 Beta virt. eigenvalues -- 6.60712 6.61864 6.63556 6.66344 6.67781 Beta virt. eigenvalues -- 6.68260 6.70346 6.76458 6.78238 6.79260 Beta virt. eigenvalues -- 6.81669 6.82303 6.88379 6.97733 6.99170 Beta virt. eigenvalues -- 7.07055 7.08244 7.17763 7.18927 7.20387 Beta virt. eigenvalues -- 7.24810 7.26857 7.29050 7.34823 7.39818 Beta virt. eigenvalues -- 7.46272 7.55114 7.66600 7.77402 7.96120 Beta virt. eigenvalues -- 7.96636 8.28853 8.34162 13.18033 14.62995 Beta virt. eigenvalues -- 16.73562 17.36812 17.64846 17.77359 18.19091 Beta virt. eigenvalues -- 18.31390 19.39651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398694 0.487440 0.012683 -0.000210 -0.049301 -0.051617 2 C 0.487440 6.977005 0.428618 0.430884 -0.677131 0.004807 3 H 0.012683 0.428618 0.383971 -0.018477 -0.104214 0.016996 4 H -0.000210 0.430884 -0.018477 0.414922 -0.027287 -0.010028 5 C -0.049301 -0.677131 -0.104214 -0.027287 6.430229 -0.511324 6 C -0.051617 0.004807 0.016996 -0.010028 -0.511324 6.476421 7 H -0.001173 0.002012 -0.002668 0.000237 -0.010240 0.301885 8 H -0.039311 -0.114476 -0.014143 -0.004413 -0.050123 0.373600 9 C 0.005825 -0.007846 0.003905 0.002184 -0.021046 0.027815 10 H 0.003421 0.017461 0.002288 -0.000666 -0.135797 -0.050185 11 H 0.000804 -0.000286 0.000793 -0.000274 0.009971 -0.015615 12 C 0.000380 -0.020470 0.002127 -0.001178 -0.051373 -0.030055 13 H -0.000135 0.001712 0.000530 -0.000105 -0.026283 -0.018159 14 H -0.000176 -0.000244 0.000161 0.000022 0.018053 0.030389 15 C 0.004572 -0.043737 -0.010676 -0.024025 -0.241435 -0.079548 16 H -0.003810 -0.039580 0.000536 -0.002906 0.028374 -0.006147 17 H 0.001548 0.014963 -0.003095 0.000485 -0.039870 -0.056228 18 H -0.001515 -0.014506 0.001267 -0.011082 -0.106398 0.019264 19 O 0.015517 0.008186 0.008240 0.000433 -0.808157 0.334098 20 H -0.006437 -0.059475 -0.003353 -0.001516 0.110732 -0.050664 21 O -0.000567 -0.001760 0.000098 -0.000093 -0.017615 -0.000816 22 O 0.000204 0.000113 0.000048 -0.000020 -0.001746 -0.009197 7 8 9 10 11 12 1 H -0.001173 -0.039311 0.005825 0.003421 0.000804 0.000380 2 C 0.002012 -0.114476 -0.007846 0.017461 -0.000286 -0.020470 3 H -0.002668 -0.014143 0.003905 0.002288 0.000793 0.002127 4 H 0.000237 -0.004413 0.002184 -0.000666 -0.000274 -0.001178 5 C -0.010240 -0.050123 -0.021046 -0.135797 0.009971 -0.051373 6 C 0.301885 0.373600 0.027815 -0.050185 -0.015615 -0.030055 7 H 0.537235 -0.016018 -0.016122 -0.017608 -0.018155 0.003171 8 H -0.016018 0.653462 -0.119769 -0.052045 0.004444 -0.006287 9 C -0.016122 -0.119769 5.990378 0.409845 0.449602 -0.250450 10 H -0.017608 -0.052045 0.409845 0.697798 -0.018340 -0.044420 11 H -0.018155 0.004444 0.449602 -0.018340 0.485595 -0.116860 12 C 0.003171 -0.006287 -0.250450 -0.044420 -0.116860 6.286570 13 H -0.036394 -0.009326 0.039943 0.071535 0.002568 0.292870 14 H 0.013290 0.009787 -0.122998 -0.112635 -0.009188 0.390391 15 C -0.016102 0.028188 -0.017379 -0.015878 -0.000381 -0.015731 16 H -0.010457 0.007652 -0.003943 0.000309 0.001613 0.003193 17 H 0.002375 0.000272 0.006664 -0.016048 -0.009792 -0.011061 18 H 0.002501 0.001891 0.003580 0.001882 0.001553 -0.000104 19 O 0.011038 -0.023735 0.012593 0.033488 -0.000500 0.006534 20 H -0.003668 0.021785 0.007077 -0.022587 0.001999 0.000277 21 O -0.016766 -0.048270 0.007201 -0.004735 0.005253 0.035152 22 O -0.002634 0.008701 -0.019167 -0.004775 -0.002697 -0.117244 13 14 15 16 17 18 1 H -0.000135 -0.000176 0.004572 -0.003810 0.001548 -0.001515 2 C 0.001712 -0.000244 -0.043737 -0.039580 0.014963 -0.014506 3 H 0.000530 0.000161 -0.010676 0.000536 -0.003095 0.001267 4 H -0.000105 0.000022 -0.024025 -0.002906 0.000485 -0.011082 5 C -0.026283 0.018053 -0.241435 0.028374 -0.039870 -0.106398 6 C -0.018159 0.030389 -0.079548 -0.006147 -0.056228 0.019264 7 H -0.036394 0.013290 -0.016102 -0.010457 0.002375 0.002501 8 H -0.009326 0.009787 0.028188 0.007652 0.000272 0.001891 9 C 0.039943 -0.122998 -0.017379 -0.003943 0.006664 0.003580 10 H 0.071535 -0.112635 -0.015878 0.000309 -0.016048 0.001882 11 H 0.002568 -0.009188 -0.000381 0.001613 -0.009792 0.001553 12 C 0.292870 0.390391 -0.015731 0.003193 -0.011061 -0.000104 13 H 0.623869 -0.229230 -0.000887 0.000172 -0.000749 -0.000156 14 H -0.229230 0.686581 -0.000101 0.000104 -0.000234 0.000003 15 C -0.000887 -0.000101 6.474257 0.378214 0.403084 0.498597 16 H 0.000172 0.000104 0.378214 0.367324 -0.013609 0.000447 17 H -0.000749 -0.000234 0.403084 -0.013609 0.399934 -0.005181 18 H -0.000156 0.000003 0.498597 0.000447 -0.005181 0.416866 19 O 0.000632 0.000506 0.052485 -0.000646 -0.002865 0.002805 20 H -0.001019 0.000738 0.019230 -0.003206 0.016416 0.002558 21 O 0.012930 0.007450 0.000260 -0.000110 0.000195 -0.000011 22 O 0.042473 0.039213 -0.000497 0.000060 0.000073 -0.000065 19 20 21 22 1 H 0.015517 -0.006437 -0.000567 0.000204 2 C 0.008186 -0.059475 -0.001760 0.000113 3 H 0.008240 -0.003353 0.000098 0.000048 4 H 0.000433 -0.001516 -0.000093 -0.000020 5 C -0.808157 0.110732 -0.017615 -0.001746 6 C 0.334098 -0.050664 -0.000816 -0.009197 7 H 0.011038 -0.003668 -0.016766 -0.002634 8 H -0.023735 0.021785 -0.048270 0.008701 9 C 0.012593 0.007077 0.007201 -0.019167 10 H 0.033488 -0.022587 -0.004735 -0.004775 11 H -0.000500 0.001999 0.005253 -0.002697 12 C 0.006534 0.000277 0.035152 -0.117244 13 H 0.000632 -0.001019 0.012930 0.042473 14 H 0.000506 0.000738 0.007450 0.039213 15 C 0.052485 0.019230 0.000260 -0.000497 16 H -0.000646 -0.003206 -0.000110 0.000060 17 H -0.002865 0.016416 0.000195 0.000073 18 H 0.002805 0.002558 -0.000011 -0.000065 19 O 9.181802 0.083633 0.001630 0.000503 20 H 0.083633 0.751766 -0.000377 0.000239 21 O 0.001630 -0.000377 8.438720 -0.296531 22 O 0.000503 0.000239 -0.296531 8.760992 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000078 0.000341 0.000096 -0.000385 -0.000164 -0.000374 2 C 0.000341 0.001057 -0.000744 0.001311 -0.001232 -0.000202 3 H 0.000096 -0.000744 0.000266 -0.001273 0.004299 -0.000130 4 H -0.000385 0.001311 -0.001273 0.002526 -0.002746 -0.000075 5 C -0.000164 -0.001232 0.004299 -0.002746 -0.003286 -0.007665 6 C -0.000374 -0.000202 -0.000130 -0.000075 -0.007665 0.011261 7 H 0.000182 -0.000485 0.000374 -0.000089 0.000484 -0.002185 8 H 0.000556 -0.000687 -0.000501 0.000355 -0.005924 -0.005715 9 C 0.000020 0.001391 -0.001792 0.001280 0.013100 -0.003787 10 H -0.000067 -0.000369 -0.000199 0.000113 -0.001679 0.013060 11 H 0.000128 -0.000261 -0.000251 0.000032 -0.004603 -0.001771 12 C 0.000037 -0.000087 -0.000151 0.000086 0.001778 -0.007591 13 H -0.000036 -0.000351 0.000023 -0.000052 0.001138 0.003837 14 H 0.000047 0.000233 -0.000006 0.000025 -0.000816 -0.006170 15 C -0.000133 0.000086 -0.000003 -0.000646 0.001398 -0.000733 16 H -0.000058 -0.000412 -0.000046 -0.000125 0.002155 0.000164 17 H 0.000047 0.000619 0.000082 0.000031 -0.001869 -0.002082 18 H -0.000106 -0.000642 0.000209 -0.000682 0.001681 0.001287 19 O -0.000075 0.000251 -0.000433 0.000402 0.002149 0.000984 20 H 0.000025 -0.000049 0.000097 -0.000077 0.000132 -0.000421 21 O -0.000202 0.000443 0.000087 0.000005 0.001844 0.011095 22 O 0.000025 -0.000183 -0.000037 -0.000006 0.000563 -0.003139 7 8 9 10 11 12 1 H 0.000182 0.000556 0.000020 -0.000067 0.000128 0.000037 2 C -0.000485 -0.000687 0.001391 -0.000369 -0.000261 -0.000087 3 H 0.000374 -0.000501 -0.001792 -0.000199 -0.000251 -0.000151 4 H -0.000089 0.000355 0.001280 0.000113 0.000032 0.000086 5 C 0.000484 -0.005924 0.013100 -0.001679 -0.004603 0.001778 6 C -0.002185 -0.005715 -0.003787 0.013060 -0.001771 -0.007591 7 H -0.000547 -0.003192 0.003903 0.000145 0.001719 -0.000884 8 H -0.003192 0.018513 -0.006480 0.003197 0.004809 0.000718 9 C 0.003903 -0.006480 0.050274 -0.013928 -0.007713 -0.021976 10 H 0.000145 0.003197 -0.013928 0.005923 0.006215 -0.013086 11 H 0.001719 0.004809 -0.007713 0.006215 0.028535 -0.019950 12 C -0.000884 0.000718 -0.021976 -0.013086 -0.019950 0.015988 13 H 0.001013 0.002401 0.000644 0.000067 0.005797 -0.012293 14 H -0.001845 -0.002093 -0.015288 0.001683 -0.012522 0.038206 15 C 0.000849 -0.000036 -0.000942 0.000152 -0.000129 -0.001087 16 H -0.000061 0.000141 -0.001245 -0.000128 -0.000407 -0.000078 17 H 0.000161 -0.000319 0.003043 -0.000020 -0.000577 0.000239 18 H 0.000142 -0.000038 -0.002294 -0.000187 -0.000466 -0.000100 19 O 0.000008 0.000965 -0.002066 -0.000429 0.000064 -0.000128 20 H -0.000098 -0.000203 0.000344 -0.000124 -0.000190 0.000222 21 O -0.000189 -0.008176 0.014806 -0.000641 0.000671 0.001377 22 O 0.000970 0.002374 -0.003221 -0.000376 -0.000353 -0.003424 13 14 15 16 17 18 1 H -0.000036 0.000047 -0.000133 -0.000058 0.000047 -0.000106 2 C -0.000351 0.000233 0.000086 -0.000412 0.000619 -0.000642 3 H 0.000023 -0.000006 -0.000003 -0.000046 0.000082 0.000209 4 H -0.000052 0.000025 -0.000646 -0.000125 0.000031 -0.000682 5 C 0.001138 -0.000816 0.001398 0.002155 -0.001869 0.001681 6 C 0.003837 -0.006170 -0.000733 0.000164 -0.002082 0.001287 7 H 0.001013 -0.001845 0.000849 -0.000061 0.000161 0.000142 8 H 0.002401 -0.002093 -0.000036 0.000141 -0.000319 -0.000038 9 C 0.000644 -0.015288 -0.000942 -0.001245 0.003043 -0.002294 10 H 0.000067 0.001683 0.000152 -0.000128 -0.000020 -0.000187 11 H 0.005797 -0.012522 -0.000129 -0.000407 -0.000577 -0.000466 12 C -0.012293 0.038206 -0.001087 -0.000078 0.000239 -0.000100 13 H 0.018254 -0.006479 0.000526 0.000073 0.000016 0.000081 14 H -0.006479 0.026933 -0.000397 -0.000087 0.000019 -0.000046 15 C 0.000526 -0.000397 0.001490 -0.000168 -0.000392 0.000358 16 H 0.000073 -0.000087 -0.000168 0.000037 0.000100 0.000260 17 H 0.000016 0.000019 -0.000392 0.000100 0.000861 -0.000467 18 H 0.000081 -0.000046 0.000358 0.000260 -0.000467 0.001457 19 O -0.000183 0.000182 -0.000448 -0.000212 0.000393 -0.000569 20 H 0.000113 -0.000159 0.000075 0.000052 0.000086 0.000166 21 O -0.011456 -0.020928 0.000009 -0.000039 0.000092 0.000011 22 O 0.005459 0.010633 0.000037 0.000033 -0.000017 0.000002 19 20 21 22 1 H -0.000075 0.000025 -0.000202 0.000025 2 C 0.000251 -0.000049 0.000443 -0.000183 3 H -0.000433 0.000097 0.000087 -0.000037 4 H 0.000402 -0.000077 0.000005 -0.000006 5 C 0.002149 0.000132 0.001844 0.000563 6 C 0.000984 -0.000421 0.011095 -0.003139 7 H 0.000008 -0.000098 -0.000189 0.000970 8 H 0.000965 -0.000203 -0.008176 0.002374 9 C -0.002066 0.000344 0.014806 -0.003221 10 H -0.000429 -0.000124 -0.000641 -0.000376 11 H 0.000064 -0.000190 0.000671 -0.000353 12 C -0.000128 0.000222 0.001377 -0.003424 13 H -0.000183 0.000113 -0.011456 0.005459 14 H 0.000182 -0.000159 -0.020928 0.010633 15 C -0.000448 0.000075 0.000009 0.000037 16 H -0.000212 0.000052 -0.000039 0.000033 17 H 0.000393 0.000086 0.000092 -0.000017 18 H -0.000569 0.000166 0.000011 0.000002 19 O -0.000738 0.000040 -0.000143 -0.000016 20 H 0.000040 0.000020 -0.000012 0.000033 21 O -0.000143 -0.000012 0.452850 -0.156714 22 O -0.000016 0.000033 -0.156714 0.857464 Mulliken charges and spin densities: 1 2 1 H 0.223164 -0.000017 2 C -1.393691 0.000026 3 H 0.294364 -0.000034 4 H 0.253114 0.000009 5 C 2.281981 0.000737 6 C -0.695692 -0.000351 7 H 0.294261 0.000374 8 H 0.388134 0.000666 9 C -0.387891 0.008073 10 H 0.257693 -0.000677 11 H 0.227891 -0.001224 12 C -0.355431 -0.022184 13 H 0.233210 0.008593 14 H 0.278115 0.011125 15 C -1.392511 -0.000136 16 H 0.296416 -0.000051 17 H 0.312724 0.000043 18 H 0.185803 0.000059 19 O -0.918220 -0.000003 20 H 0.135853 0.000072 21 O -0.121239 0.284792 22 O -0.398046 0.710108 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.623048 -0.000016 5 C 2.281981 0.000737 6 C -0.013298 0.000688 9 C 0.097692 0.006173 12 C 0.155893 -0.002466 15 C -0.597568 -0.000084 19 O -0.782366 0.000069 21 O -0.121239 0.284792 22 O -0.398046 0.710108 APT charges: 1 1 H -0.001776 2 C 0.001402 3 H -0.000612 4 H -0.012072 5 C 0.522695 6 C 0.000176 7 H -0.026615 8 H -0.006257 9 C 0.037533 10 H -0.012367 11 H -0.014949 12 C 0.428019 13 H -0.018578 14 H -0.034716 15 C -0.027712 16 H -0.001853 17 H -0.016801 18 H -0.006787 19 O -0.630146 20 H 0.239762 21 O -0.326510 22 O -0.091836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013058 5 C 0.522695 6 C -0.032696 9 C 0.010218 12 C 0.374725 15 C -0.053153 19 O -0.390384 21 O -0.326510 22 O -0.091836 Electronic spatial extent (au): = 1814.6092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8325 Y= 3.0556 Z= -1.3172 Tot= 3.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5794 YY= -55.0650 ZZ= -55.5967 XY= 3.3726 XZ= 1.8438 YZ= 3.0796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8324 YY= 4.6820 ZZ= 4.1503 XY= 3.3726 XZ= 1.8438 YZ= 3.0796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5240 YYY= -2.5303 ZZZ= 5.6816 XYY= 5.8056 XXY= 18.1231 XXZ= -4.0887 XZZ= 9.4843 YZZ= 5.1054 YYZ= 2.7691 XYZ= -3.3275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1929.9310 YYYY= -328.4744 ZZZZ= -198.4410 XXXY= 40.3726 XXXZ= 9.8587 YYYX= -2.4142 YYYZ= -0.8349 ZZZX= -5.9215 ZZZY= 9.2166 XXYY= -350.8448 XXZZ= -334.7668 YYZZ= -92.5382 XXYZ= 11.9581 YYXZ= -5.1458 ZZXY= -12.3073 N-N= 4.825960995228D+02 E-N=-2.045157807940D+03 KE= 4.593151364038D+02 Exact polarizability: 107.114 -2.563 84.983 -0.446 0.859 78.507 Approx polarizability: 98.532 -2.948 91.289 -2.037 0.413 90.590 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00091 -0.00033 -0.00030 2 C(13) -0.00001 -0.01297 -0.00463 -0.00432 3 H(1) 0.00000 0.00282 0.00101 0.00094 4 H(1) 0.00000 -0.00727 -0.00260 -0.00243 5 C(13) 0.00000 0.00475 0.00169 0.00158 6 C(13) -0.00007 -0.08243 -0.02941 -0.02750 7 H(1) 0.00003 0.15089 0.05384 0.05033 8 H(1) 0.00020 0.90832 0.32411 0.30298 9 C(13) -0.00094 -1.05716 -0.37722 -0.35263 10 H(1) -0.00012 -0.52226 -0.18636 -0.17421 11 H(1) -0.00038 -1.71849 -0.61320 -0.57323 12 C(13) -0.01089 -12.24803 -4.37040 -4.08550 13 H(1) 0.00460 20.55208 7.33349 6.85544 14 H(1) 0.00553 24.71087 8.81745 8.24266 15 C(13) 0.00003 0.03158 0.01127 0.01054 16 H(1) 0.00000 -0.00101 -0.00036 -0.00034 17 H(1) 0.00000 -0.01932 -0.00689 -0.00644 18 H(1) 0.00000 0.02122 0.00757 0.00708 19 O(17) 0.00001 -0.00488 -0.00174 -0.00163 20 H(1) 0.00000 0.00093 0.00033 0.00031 21 O(17) 0.03904 -23.66846 -8.44549 -7.89495 22 O(17) 0.03954 -23.96799 -8.55237 -7.99486 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001391 -0.000578 -0.000814 2 Atom 0.001371 -0.000689 -0.000682 3 Atom 0.001107 -0.000625 -0.000482 4 Atom 0.000872 -0.000430 -0.000442 5 Atom 0.002364 -0.001195 -0.001169 6 Atom 0.005650 -0.002710 -0.002940 7 Atom 0.003452 -0.002467 -0.000985 8 Atom 0.008432 -0.003818 -0.004615 9 Atom 0.004393 -0.000681 -0.003712 10 Atom 0.004590 -0.001515 -0.003074 11 Atom 0.001797 0.000461 -0.002258 12 Atom 0.001126 0.007847 -0.008973 13 Atom -0.001291 -0.000082 0.001373 14 Atom -0.006000 0.015377 -0.009377 15 Atom 0.001144 -0.000460 -0.000684 16 Atom 0.000936 -0.000441 -0.000495 17 Atom 0.000978 -0.000272 -0.000707 18 Atom 0.000773 -0.000348 -0.000426 19 Atom 0.001694 -0.000964 -0.000730 20 Atom 0.001533 -0.000884 -0.000648 21 Atom -0.534267 -0.041245 0.575512 22 Atom -0.965173 -0.102681 1.067854 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000731 0.000130 0.000051 2 Atom 0.000278 0.000239 0.000028 3 Atom 0.000229 0.000537 0.000076 4 Atom 0.000150 0.000065 0.000009 5 Atom -0.000357 -0.000014 0.000034 6 Atom -0.001932 0.001830 -0.001017 7 Atom -0.000734 0.002697 -0.000366 8 Atom 0.002605 0.000983 0.000262 9 Atom -0.006161 0.000427 -0.000029 10 Atom -0.004963 -0.003403 0.002120 11 Atom -0.003500 0.000520 -0.000260 12 Atom -0.013230 0.003202 -0.008869 13 Atom -0.008314 0.008150 -0.010953 14 Atom -0.007536 -0.000346 -0.002146 15 Atom -0.000663 0.000159 -0.000076 16 Atom -0.000538 0.000431 -0.000157 17 Atom -0.000861 0.000007 -0.000001 18 Atom -0.000305 0.000037 -0.000011 19 Atom -0.000130 -0.000709 0.000059 20 Atom -0.000546 -0.000920 0.000217 21 Atom 0.458740 0.674658 1.005715 22 Atom 0.892884 1.207661 1.881935 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.442 -0.158 -0.148 0.1705 -0.6490 0.7414 1 H(1) Bbb -0.0008 -0.433 -0.155 -0.145 -0.2693 0.6931 0.6687 Bcc 0.0016 0.876 0.312 0.292 0.9478 0.3137 0.0566 Baa -0.0007 -0.098 -0.035 -0.033 -0.1511 0.9685 0.1979 2 C(13) Bbb -0.0007 -0.095 -0.034 -0.032 -0.0837 -0.2120 0.9737 Bcc 0.0014 0.193 0.069 0.064 0.9850 0.1306 0.1131 Baa -0.0007 -0.351 -0.125 -0.117 0.0241 0.8886 -0.4580 3 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.3153 0.4415 0.8400 Bcc 0.0013 0.695 0.248 0.232 0.9487 0.1242 0.2909 Baa -0.0004 -0.239 -0.085 -0.080 -0.0712 0.8507 -0.5207 4 H(1) Bbb -0.0004 -0.237 -0.085 -0.079 -0.1005 0.5133 0.8523 Bcc 0.0009 0.476 0.170 0.159 0.9924 0.1130 0.0489 Baa -0.0012 -0.167 -0.060 -0.056 0.0887 0.9132 -0.3976 5 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.0438 0.3952 0.9175 Bcc 0.0024 0.322 0.115 0.107 0.9951 -0.0988 -0.0049 Baa -0.0038 -0.517 -0.184 -0.172 -0.0130 0.6533 0.7570 6 C(13) Bbb -0.0027 -0.356 -0.127 -0.119 0.3048 0.7236 -0.6193 Bcc 0.0065 0.873 0.311 0.291 0.9523 -0.2227 0.2086 Baa -0.0026 -1.366 -0.488 -0.456 0.0761 0.9920 0.1004 7 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 -0.4324 -0.0579 0.8998 Bcc 0.0048 2.571 0.917 0.858 0.8985 -0.1119 0.4246 Baa -0.0047 -2.508 -0.895 -0.837 -0.0381 -0.1789 0.9831 8 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 -0.2094 0.9634 0.1672 Bcc 0.0090 4.823 1.721 1.609 0.9771 0.1995 0.0742 Baa -0.0048 -0.650 -0.232 -0.217 0.5509 0.8134 -0.1869 9 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.0792 0.1720 0.9819 Bcc 0.0085 1.145 0.408 0.382 0.8308 -0.5558 0.0303 Baa -0.0046 -2.431 -0.867 -0.811 -0.0431 -0.6178 0.7852 10 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.5646 0.6333 0.5293 Bcc 0.0087 4.655 1.661 1.553 0.8242 -0.4661 -0.3215 Baa -0.0025 -1.342 -0.479 -0.448 0.5738 0.6290 -0.5245 11 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 0.2818 0.4497 0.8476 Bcc 0.0047 2.528 0.902 0.843 0.7690 -0.6342 0.0808 Baa -0.0135 -1.810 -0.646 -0.604 0.2895 0.5150 0.8068 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.7727 0.3718 -0.5145 Bcc 0.0209 2.799 0.999 0.934 -0.5650 0.7724 -0.2903 Baa -0.0104 -5.558 -1.983 -1.854 0.1650 0.7768 0.6077 13 H(1) Bbb -0.0081 -4.298 -1.534 -1.434 0.8458 0.2055 -0.4924 Bcc 0.0185 9.855 3.517 3.287 0.5074 -0.5952 0.6231 Baa -0.0101 -5.378 -1.919 -1.794 0.4588 0.2086 0.8637 14 H(1) Bbb -0.0078 -4.176 -1.490 -1.393 0.8367 0.2256 -0.4990 Bcc 0.0179 9.553 3.409 3.187 -0.2990 0.9516 -0.0711 Baa -0.0007 -0.096 -0.034 -0.032 0.1824 0.6815 0.7088 15 C(13) Bbb -0.0007 -0.091 -0.033 -0.030 -0.2971 -0.6489 0.7004 Bcc 0.0014 0.188 0.067 0.063 0.9373 -0.3383 0.0841 Baa -0.0006 -0.336 -0.120 -0.112 0.1669 0.8654 0.4725 16 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 -0.3702 -0.3892 0.8435 Bcc 0.0012 0.663 0.236 0.221 0.9138 -0.3157 0.2554 Baa -0.0007 -0.380 -0.135 -0.127 0.4239 0.8290 -0.3648 17 H(1) Bbb -0.0007 -0.377 -0.134 -0.126 0.1632 0.3262 0.9311 Bcc 0.0014 0.756 0.270 0.252 0.8909 -0.4542 0.0030 Baa -0.0004 -0.228 -0.081 -0.076 0.1032 0.5094 0.8543 18 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 0.2257 0.8245 -0.5189 Bcc 0.0009 0.455 0.162 0.152 0.9687 -0.2464 0.0299 Baa -0.0010 0.071 0.025 0.024 -0.0530 0.9274 -0.3703 19 O(17) Bbb -0.0009 0.066 0.024 0.022 0.2610 0.3708 0.8913 Bcc 0.0019 -0.137 -0.049 -0.046 0.9639 -0.0494 -0.2617 Baa -0.0010 -0.541 -0.193 -0.180 -0.0028 0.8566 -0.5159 20 H(1) Bbb -0.0010 -0.520 -0.186 -0.174 0.3922 0.4755 0.7874 Bcc 0.0020 1.061 0.379 0.354 0.9199 -0.2002 -0.3373 Baa -0.8548 61.852 22.070 20.632 0.8599 0.1264 -0.4945 21 O(17) Bbb -0.7719 55.852 19.929 18.630 -0.3687 0.8239 -0.4304 Bcc 1.6267 -117.704 -42.000 -39.262 0.3530 0.5524 0.7551 Baa -1.5314 110.814 39.541 36.964 0.9338 -0.2612 -0.2448 22 O(17) Bbb -1.4881 107.676 38.421 35.917 0.0609 0.7898 -0.6103 Bcc 3.0195 -218.490 -77.963 -72.880 0.3527 0.5550 0.7534 --------------------------------------------------------------------------------- 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 --- -4.5210 -0.0010 -0.0005 0.0004 5.5011 12.0116 Low frequencies --- 35.0808 56.9675 86.0531 Diagonal vibrational polarizability: 56.7726095 16.1128163 44.7513334 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 -- 35.0661 56.9617 86.0494 Red. masses -- 3.9045 8.3382 3.5693 Frc consts -- 0.0028 0.0159 0.0156 IR Inten -- 1.7595 1.2892 1.3268 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 0.17 -0.27 0.04 0.02 0.15 -0.01 0.15 2 6 0.05 -0.05 0.03 -0.18 0.08 0.02 0.09 -0.07 0.08 3 1 0.17 -0.16 0.03 -0.17 0.07 0.02 0.08 -0.15 0.07 4 1 0.02 -0.02 -0.08 -0.18 0.18 0.01 0.09 -0.11 0.08 5 6 -0.01 0.01 -0.01 -0.07 0.02 0.01 0.02 0.02 -0.02 6 6 0.03 -0.02 0.12 -0.07 -0.11 0.02 0.00 0.14 -0.13 7 1 0.12 0.01 0.12 -0.06 -0.11 0.02 -0.07 0.33 -0.13 8 1 -0.01 -0.03 0.13 -0.16 -0.15 0.02 0.04 0.10 -0.33 9 6 0.01 -0.05 0.22 0.00 -0.19 0.04 0.00 0.05 0.03 10 1 0.03 -0.19 0.22 0.09 -0.28 0.05 -0.04 -0.11 0.03 11 1 -0.03 -0.02 0.34 -0.01 -0.15 0.16 0.05 0.10 0.15 12 6 0.00 0.05 0.16 -0.03 -0.13 -0.08 0.02 0.03 0.08 13 1 -0.03 0.25 0.14 -0.12 -0.01 -0.10 0.07 0.26 0.06 14 1 -0.01 0.00 0.30 -0.02 -0.16 -0.04 0.07 -0.10 0.30 15 6 0.01 -0.04 -0.18 0.04 0.07 0.00 -0.12 -0.05 -0.01 16 1 0.09 -0.14 -0.19 0.08 0.06 0.00 -0.32 -0.13 -0.04 17 1 -0.03 0.01 -0.23 0.10 0.04 0.00 -0.09 0.02 -0.16 18 1 0.00 -0.02 -0.25 0.04 0.16 -0.02 -0.08 -0.09 0.17 19 8 -0.13 0.13 0.00 -0.10 0.04 0.01 0.16 0.06 -0.01 20 1 -0.19 0.18 -0.05 -0.02 0.01 0.01 -0.02 0.15 -0.06 21 8 0.04 -0.05 -0.08 0.06 -0.18 -0.26 -0.13 -0.15 -0.15 22 8 0.01 0.01 -0.22 0.32 0.36 0.22 -0.02 -0.01 0.12 4 5 6 A A A Frequencies -- 131.0878 186.4345 227.7786 Red. masses -- 3.1309 2.8657 1.0643 Frc consts -- 0.0317 0.0587 0.0325 IR Inten -- 4.7374 0.5501 7.7065 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.01 -0.11 -0.20 -0.02 0.02 -0.27 0.01 0.36 2 6 0.10 -0.01 -0.04 -0.14 0.03 0.06 0.01 0.01 -0.02 3 1 0.11 0.08 -0.04 -0.27 0.02 0.06 0.43 -0.25 -0.02 4 1 0.10 -0.07 -0.05 -0.10 0.15 0.19 -0.11 0.24 -0.42 5 6 0.04 -0.01 0.05 0.05 -0.05 -0.03 0.01 -0.01 0.00 6 6 0.07 -0.03 0.17 0.03 -0.14 -0.07 0.01 -0.01 0.01 7 1 0.14 -0.27 0.16 0.04 -0.19 -0.07 0.01 -0.03 0.01 8 1 0.09 0.06 0.40 0.03 -0.11 0.01 0.01 -0.01 0.03 9 6 0.01 0.14 -0.05 -0.08 -0.05 -0.06 -0.01 0.01 -0.01 10 1 0.00 0.38 -0.05 -0.22 0.00 -0.06 -0.02 0.03 -0.01 11 1 -0.02 0.05 -0.27 -0.12 -0.10 -0.15 -0.01 -0.01 -0.05 12 6 0.00 0.06 -0.04 -0.02 0.10 0.14 -0.01 0.01 -0.01 13 1 -0.01 0.16 -0.06 0.16 0.32 0.14 -0.01 0.00 -0.01 14 1 0.09 -0.04 0.05 -0.13 0.07 0.41 -0.01 0.01 -0.01 15 6 0.10 0.00 0.01 0.17 0.02 -0.03 0.03 0.01 0.03 16 1 0.32 0.08 0.03 0.24 0.03 -0.02 -0.20 -0.10 0.00 17 1 -0.02 -0.03 0.17 0.22 -0.03 0.01 0.21 0.02 -0.15 18 1 0.04 -0.04 -0.21 0.16 0.11 -0.08 0.09 0.12 0.27 19 8 -0.09 -0.04 0.03 0.14 0.00 -0.01 0.01 -0.03 0.00 20 1 0.05 -0.12 0.08 0.09 0.03 -0.05 -0.26 0.07 0.01 21 8 -0.15 -0.07 -0.17 -0.07 0.01 -0.01 -0.01 0.01 -0.01 22 8 -0.06 -0.01 0.07 -0.07 0.04 -0.02 -0.01 0.00 0.00 7 8 9 A A A Frequencies -- 255.2677 269.2095 282.3992 Red. masses -- 1.8348 1.1480 1.1750 Frc consts -- 0.0704 0.0490 0.0552 IR Inten -- 0.5526 50.8865 60.0521 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.14 0.03 0.00 -0.10 -0.17 0.01 0.32 2 6 0.04 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.05 3 1 0.16 -0.10 0.01 -0.10 0.08 -0.01 0.20 -0.22 0.05 4 1 0.00 0.05 -0.10 0.02 -0.01 0.08 -0.08 0.13 -0.17 5 6 0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 6 6 0.01 0.01 -0.02 0.02 0.00 0.03 -0.02 0.02 -0.03 7 1 -0.01 0.17 -0.02 0.04 0.02 0.03 -0.05 0.07 -0.03 8 1 0.02 -0.02 -0.16 0.02 -0.01 0.02 0.00 0.01 -0.09 9 6 -0.01 -0.06 0.11 0.01 0.00 0.05 0.01 0.02 -0.03 10 1 0.15 -0.31 0.12 0.10 -0.05 0.06 0.00 0.05 -0.03 11 1 -0.09 0.00 0.37 -0.02 0.01 0.12 0.02 0.02 -0.05 12 6 -0.09 -0.02 -0.11 -0.02 0.01 -0.03 0.03 0.02 0.03 13 1 -0.25 -0.16 -0.11 -0.08 -0.02 -0.03 0.09 0.07 0.03 14 1 -0.03 0.01 -0.30 0.01 0.02 -0.08 0.01 0.01 0.10 15 6 0.09 0.02 -0.02 0.03 -0.01 -0.04 -0.02 0.01 0.00 16 1 0.40 0.15 0.02 -0.31 -0.24 -0.10 0.16 0.12 0.02 17 1 -0.06 -0.03 0.21 0.27 0.04 -0.35 -0.16 -0.02 0.17 18 1 0.02 -0.03 -0.32 0.12 0.14 0.31 -0.07 -0.07 -0.19 19 8 0.07 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.01 -0.01 20 1 0.06 0.01 -0.01 0.59 -0.25 0.02 0.66 -0.29 0.04 21 8 -0.07 0.05 0.00 -0.03 0.02 -0.01 0.02 -0.01 0.00 22 8 -0.07 0.01 0.04 -0.03 0.00 0.02 0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 339.9139 351.0054 368.7521 Red. masses -- 3.3482 2.2608 2.8570 Frc consts -- 0.2279 0.1641 0.2289 IR Inten -- 5.5964 0.5693 5.0291 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.04 0.06 0.28 -0.01 0.09 -0.21 0.00 0.08 2 6 -0.16 0.01 0.06 0.07 -0.11 0.09 -0.11 0.04 0.05 3 1 -0.27 -0.03 0.06 -0.07 -0.17 0.08 -0.18 -0.01 0.05 4 1 -0.12 0.17 0.18 0.11 -0.28 0.24 -0.09 0.19 0.12 5 6 -0.01 -0.04 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 6 6 0.03 0.03 -0.01 -0.04 0.07 -0.10 0.00 0.15 0.04 7 1 -0.02 0.12 -0.01 -0.18 0.24 -0.10 0.01 0.21 0.04 8 1 0.07 0.01 -0.12 0.04 0.03 -0.31 0.09 0.17 -0.02 9 6 0.10 0.01 0.03 -0.01 0.01 -0.04 0.00 0.17 0.04 10 1 0.23 -0.20 0.04 -0.06 -0.03 -0.04 -0.06 0.31 0.04 11 1 0.00 0.05 0.27 0.05 0.04 -0.02 0.15 0.17 -0.11 12 6 0.12 0.18 -0.08 0.00 -0.01 0.01 -0.03 -0.10 0.02 13 1 0.14 0.28 -0.09 0.04 0.00 0.01 -0.15 -0.24 0.02 14 1 0.08 0.17 0.02 -0.01 -0.01 0.03 0.12 -0.13 -0.16 15 6 -0.01 -0.06 -0.04 0.16 0.08 0.03 0.04 -0.04 -0.14 16 1 0.05 -0.11 -0.05 0.11 0.08 0.03 0.18 -0.24 -0.16 17 1 -0.04 -0.03 -0.07 0.41 -0.03 -0.01 0.03 0.03 -0.25 18 1 -0.02 -0.05 -0.10 0.18 0.33 0.13 0.01 0.05 -0.28 19 8 -0.08 -0.09 0.01 -0.16 -0.03 -0.01 0.06 -0.16 0.01 20 1 -0.45 0.02 0.05 -0.23 -0.04 0.05 -0.20 -0.11 0.10 21 8 0.03 0.12 -0.10 0.00 -0.01 0.01 0.01 -0.09 0.05 22 8 0.03 -0.16 0.10 0.00 0.01 -0.01 0.01 0.07 -0.05 13 14 15 A A A Frequencies -- 429.2158 475.6066 509.7036 Red. masses -- 2.2380 2.8188 3.6694 Frc consts -- 0.2429 0.3757 0.5617 IR Inten -- 1.1398 11.7142 7.4784 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.26 0.33 0.18 0.18 0.00 0.15 0.17 2 6 0.05 0.08 -0.08 0.11 0.04 0.07 0.07 0.16 0.11 3 1 0.23 0.36 -0.07 0.13 -0.07 0.07 -0.05 0.05 0.11 4 1 -0.01 0.02 -0.27 0.11 -0.17 0.07 0.12 0.30 0.25 5 6 0.00 -0.02 0.15 -0.06 0.14 0.02 0.15 0.08 0.01 6 6 -0.06 0.01 -0.07 -0.09 -0.04 0.04 0.14 -0.06 -0.07 7 1 -0.31 0.21 -0.07 -0.02 -0.23 0.04 0.05 -0.04 -0.07 8 1 0.02 -0.04 -0.33 -0.25 -0.04 0.24 0.08 -0.10 -0.13 9 6 -0.02 -0.05 -0.07 -0.05 -0.09 -0.03 0.12 -0.11 -0.07 10 1 -0.05 -0.08 -0.07 -0.04 -0.10 -0.03 0.13 -0.22 -0.06 11 1 -0.02 -0.04 -0.04 -0.08 -0.09 0.00 0.04 -0.10 0.05 12 6 0.00 0.01 0.01 -0.02 0.03 0.00 0.07 -0.05 0.00 13 1 0.11 0.08 0.01 0.05 0.12 -0.01 0.18 -0.09 0.01 14 1 -0.07 0.02 0.11 -0.12 0.07 0.10 0.08 -0.08 0.04 15 6 0.04 -0.08 -0.07 -0.07 0.16 -0.11 -0.06 -0.03 -0.01 16 1 0.17 -0.33 -0.09 0.01 -0.06 -0.14 -0.18 -0.06 -0.02 17 1 0.00 0.03 -0.22 -0.07 0.25 -0.26 -0.30 0.13 -0.06 18 1 0.01 -0.01 -0.20 -0.09 0.24 -0.21 -0.05 -0.34 0.04 19 8 -0.02 0.02 0.17 0.08 -0.17 0.00 -0.13 -0.07 -0.03 20 1 0.06 0.00 0.15 -0.10 -0.20 0.20 -0.23 -0.14 0.17 21 8 0.00 0.01 0.00 0.03 0.03 -0.03 -0.10 -0.02 0.06 22 8 0.00 0.00 0.00 0.03 -0.05 0.02 -0.12 0.14 -0.04 16 17 18 A A A Frequencies -- 590.2833 746.9186 790.7399 Red. masses -- 3.1052 1.4654 2.8703 Frc consts -- 0.6375 0.4817 1.0574 IR Inten -- 2.7468 1.6201 1.7297 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.10 -0.10 0.00 0.04 0.03 -0.08 -0.13 -0.09 2 6 -0.08 -0.13 -0.07 0.02 0.04 0.02 -0.05 -0.09 -0.04 3 1 0.01 -0.08 -0.07 0.02 0.04 0.02 -0.02 -0.05 -0.04 4 1 -0.11 -0.27 -0.17 0.03 0.09 0.03 -0.07 -0.12 -0.10 5 6 -0.14 -0.02 0.02 0.00 0.00 -0.01 0.03 -0.02 0.00 6 6 -0.06 0.02 0.05 -0.06 0.07 -0.02 0.19 -0.05 -0.14 7 1 -0.03 -0.12 0.05 0.02 -0.39 -0.03 0.26 -0.30 -0.15 8 1 -0.14 0.02 0.16 -0.04 0.22 0.41 0.32 0.08 0.13 9 6 0.19 -0.03 -0.04 -0.05 0.05 -0.07 -0.05 0.09 -0.02 10 1 0.38 -0.19 -0.03 0.10 -0.46 -0.06 -0.12 -0.32 -0.02 11 1 0.20 0.05 0.19 -0.03 0.23 0.45 -0.16 0.15 0.29 12 6 0.18 -0.02 -0.02 -0.02 0.00 -0.03 -0.04 0.05 0.01 13 1 0.39 0.00 0.00 0.18 0.04 -0.01 -0.16 -0.11 0.01 14 1 0.17 -0.07 0.13 -0.07 -0.02 0.13 0.12 -0.01 -0.15 15 6 -0.02 0.06 -0.02 0.04 -0.09 0.03 -0.07 0.16 -0.05 16 1 0.11 0.03 -0.01 0.07 -0.10 0.03 -0.12 0.15 -0.05 17 1 0.14 -0.02 -0.02 0.08 -0.11 0.03 -0.13 0.22 -0.08 18 1 -0.05 0.31 -0.11 0.04 -0.06 0.02 -0.07 0.11 -0.04 19 8 0.07 0.00 0.05 -0.01 0.01 -0.03 -0.03 -0.01 0.17 20 1 0.04 0.07 -0.06 0.01 -0.01 -0.02 0.01 -0.02 0.16 21 8 -0.09 0.00 0.05 0.02 -0.04 0.03 0.02 -0.06 0.03 22 8 -0.11 0.11 -0.03 0.02 0.00 -0.01 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 878.2320 910.7619 945.0749 Red. masses -- 1.7429 2.7320 1.5203 Frc consts -- 0.7920 1.3352 0.8000 IR Inten -- 1.5779 5.8351 0.5237 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.14 -0.03 0.12 0.08 -0.02 -0.18 -0.20 -0.20 2 6 0.00 -0.07 -0.04 0.00 0.05 0.06 0.07 0.02 0.10 3 1 -0.15 -0.12 -0.05 0.18 0.19 0.07 0.16 0.45 0.12 4 1 0.04 0.15 0.08 -0.04 -0.14 -0.10 0.02 0.24 -0.07 5 6 0.09 -0.02 -0.01 -0.05 -0.04 0.06 -0.03 -0.10 0.02 6 6 0.00 0.04 0.13 -0.03 -0.15 0.04 0.04 0.01 0.00 7 1 -0.16 0.29 0.13 -0.24 0.19 0.04 0.10 0.01 0.00 8 1 0.13 0.01 -0.16 0.08 -0.22 -0.31 0.11 0.04 0.01 9 6 -0.04 -0.02 -0.06 -0.05 0.11 0.01 0.01 -0.01 -0.01 10 1 0.28 -0.03 -0.04 0.18 0.01 0.02 0.04 0.00 0.00 11 1 -0.13 -0.01 0.06 -0.48 0.01 0.17 0.06 0.01 -0.01 12 6 -0.08 -0.01 -0.09 0.06 0.18 -0.08 -0.03 -0.03 -0.01 13 1 0.36 0.20 -0.06 0.10 -0.11 -0.04 0.04 0.06 -0.01 14 1 -0.33 -0.01 0.35 0.34 0.01 -0.18 -0.11 -0.01 0.09 15 6 0.01 0.08 -0.04 -0.01 0.02 0.00 -0.10 0.01 -0.06 16 1 -0.18 0.19 -0.04 0.00 -0.03 0.00 0.01 0.33 -0.01 17 1 -0.15 0.14 0.01 -0.02 0.03 -0.02 0.28 -0.30 0.14 18 1 0.04 -0.15 0.08 -0.01 0.04 -0.01 -0.09 0.42 0.01 19 8 0.01 0.00 0.02 0.02 0.00 -0.11 0.00 -0.01 -0.03 20 1 -0.02 0.01 0.01 -0.03 0.02 -0.12 -0.01 0.02 -0.08 21 8 0.02 -0.04 0.04 0.01 -0.15 0.09 0.00 0.02 -0.01 22 8 0.01 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 957.7485 980.4823 1014.3374 Red. masses -- 1.8219 2.1277 1.4407 Frc consts -- 0.9847 1.2052 0.8733 IR Inten -- 7.5250 36.2928 1.6341 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.10 -0.01 -0.26 -0.34 -0.26 -0.26 -0.17 0.03 2 6 -0.07 0.00 0.02 0.00 -0.11 0.04 0.08 -0.04 -0.06 3 1 0.15 0.06 0.03 0.06 0.25 0.05 -0.29 -0.17 -0.07 4 1 -0.13 -0.33 -0.16 -0.05 0.07 -0.13 0.17 0.41 0.23 5 6 -0.06 0.03 0.08 0.09 -0.02 0.14 0.03 0.01 0.02 6 6 0.14 0.03 -0.01 -0.05 0.01 0.02 0.01 0.03 0.00 7 1 0.29 0.11 0.00 -0.33 -0.15 0.01 0.00 -0.02 0.00 8 1 0.20 0.04 -0.02 0.07 0.07 0.07 -0.15 -0.02 0.03 9 6 0.02 -0.03 -0.02 -0.01 0.01 -0.03 0.02 -0.05 -0.01 10 1 0.13 0.04 -0.01 -0.18 -0.17 -0.03 -0.04 0.01 -0.02 11 1 0.04 -0.03 -0.05 0.11 0.09 0.10 -0.09 -0.11 -0.08 12 6 -0.10 -0.03 -0.04 0.05 -0.05 0.08 -0.01 0.09 -0.01 13 1 0.10 0.16 -0.04 -0.14 -0.12 0.06 -0.12 -0.04 0.00 14 1 -0.29 0.00 0.23 0.12 -0.02 -0.12 0.05 0.08 -0.12 15 6 -0.02 -0.01 0.10 0.02 0.10 0.03 -0.07 0.00 0.08 16 1 0.24 -0.44 0.05 -0.05 -0.14 -0.01 0.27 -0.30 0.05 17 1 -0.03 0.16 -0.18 -0.26 0.35 -0.15 0.12 0.03 -0.14 18 1 -0.09 0.14 -0.19 0.01 -0.15 -0.04 -0.14 0.36 -0.21 19 8 0.00 0.02 -0.09 0.00 0.02 -0.14 -0.01 0.01 -0.01 20 1 0.00 -0.01 -0.05 -0.04 -0.06 0.02 0.03 0.03 -0.06 21 8 0.01 0.00 0.01 -0.01 0.06 -0.05 0.00 -0.05 0.03 22 8 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1049.6945 1088.0272 1099.6096 Red. masses -- 2.1651 1.8535 2.0597 Frc consts -- 1.4056 1.2928 1.4673 IR Inten -- 16.2098 3.2016 6.9641 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.20 -0.22 0.12 0.17 0.15 0.11 0.13 0.08 2 6 -0.04 -0.07 0.05 0.00 0.06 -0.03 -0.05 0.01 -0.03 3 1 0.14 0.25 0.06 -0.04 -0.16 -0.03 -0.01 -0.13 -0.03 4 1 -0.12 -0.11 -0.22 0.04 -0.03 0.10 -0.05 -0.17 -0.01 5 6 0.02 0.09 0.01 -0.02 -0.07 0.03 -0.01 0.04 0.04 6 6 -0.02 0.08 -0.04 -0.02 -0.06 0.02 0.11 0.10 0.14 7 1 0.11 -0.09 -0.03 -0.40 -0.12 0.00 -0.12 0.21 0.13 8 1 -0.31 0.03 0.15 0.21 -0.01 -0.09 0.26 0.11 -0.03 9 6 0.11 -0.09 -0.01 0.16 0.04 -0.08 -0.06 -0.10 -0.13 10 1 0.04 0.13 -0.02 0.21 -0.09 -0.07 -0.26 -0.36 -0.13 11 1 0.11 -0.14 -0.18 0.43 0.19 0.10 -0.23 -0.11 0.03 12 6 -0.09 0.16 -0.02 -0.14 0.05 0.09 0.05 0.03 0.08 13 1 -0.26 0.05 -0.02 -0.40 0.01 0.07 -0.12 -0.31 0.10 14 1 -0.09 0.19 -0.12 -0.18 0.14 -0.07 0.07 0.16 -0.27 15 6 0.05 -0.03 -0.04 -0.01 0.02 -0.02 -0.02 -0.05 -0.04 16 1 -0.12 0.16 -0.02 -0.05 0.08 -0.01 0.00 0.17 0.00 17 1 -0.02 -0.09 0.12 -0.02 0.01 0.01 0.15 -0.23 0.12 18 1 0.10 -0.22 0.14 -0.01 0.01 0.00 0.00 0.12 0.08 19 8 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 -0.02 20 1 -0.08 -0.15 0.34 0.04 0.11 -0.26 -0.01 -0.07 0.13 21 8 0.01 -0.10 0.06 0.00 -0.02 0.00 -0.01 0.00 -0.03 22 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1142.6432 1199.4918 1249.6784 Red. masses -- 1.7609 1.5908 1.4224 Frc consts -- 1.3546 1.3485 1.3088 IR Inten -- 41.1299 3.2109 25.7773 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.05 0.00 -0.07 -0.13 -0.12 0.04 0.09 0.09 2 6 -0.01 -0.04 -0.05 0.02 -0.03 0.04 -0.01 0.02 -0.04 3 1 -0.11 -0.13 -0.05 0.04 0.18 0.05 -0.03 -0.16 -0.04 4 1 0.00 -0.03 0.00 -0.01 0.09 -0.07 0.02 -0.08 0.08 5 6 0.05 0.14 0.04 -0.03 0.05 -0.11 0.05 -0.05 0.11 6 6 0.01 -0.11 -0.01 -0.01 -0.04 0.02 -0.04 0.00 -0.07 7 1 -0.23 -0.03 -0.02 0.28 0.22 0.04 0.07 -0.13 -0.06 8 1 -0.06 -0.18 -0.14 -0.21 -0.16 -0.12 0.11 0.11 0.10 9 6 0.02 0.10 0.01 0.01 0.05 -0.08 -0.03 -0.02 0.07 10 1 0.10 -0.01 0.01 0.43 -0.01 -0.06 0.17 0.26 0.08 11 1 0.02 0.13 0.12 -0.14 0.07 0.15 0.11 0.00 -0.02 12 6 -0.04 -0.06 0.01 -0.03 -0.01 0.11 0.02 0.03 0.01 13 1 0.00 0.10 0.00 0.15 -0.43 0.18 0.44 -0.42 0.09 14 1 0.01 -0.14 0.13 -0.21 0.24 -0.17 -0.37 0.38 -0.15 15 6 -0.05 -0.07 -0.02 0.02 0.00 0.04 -0.02 0.01 -0.03 16 1 0.11 0.07 0.02 0.05 -0.16 0.02 -0.03 0.13 -0.01 17 1 0.23 -0.29 0.10 -0.02 0.06 -0.05 0.01 -0.03 0.03 18 1 -0.04 0.21 0.03 0.00 -0.07 -0.05 -0.01 0.08 0.03 19 8 0.02 0.04 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.03 20 1 -0.13 -0.27 0.63 -0.02 0.01 0.02 -0.03 -0.05 0.12 21 8 0.00 0.03 -0.01 -0.03 0.02 -0.04 -0.01 -0.02 -0.03 22 8 0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1261.8301 1275.1496 1287.0820 Red. masses -- 2.5808 5.6373 1.6022 Frc consts -- 2.4210 5.4006 1.5638 IR Inten -- 48.0800 20.1877 4.4858 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.09 -0.17 -0.04 -0.06 -0.02 -0.03 -0.04 -0.01 2 6 -0.10 0.02 0.06 0.03 -0.02 0.02 0.03 -0.02 0.01 3 1 0.29 0.04 0.06 -0.03 0.12 0.02 -0.03 0.11 0.01 4 1 -0.17 -0.30 -0.20 0.02 0.15 -0.01 0.03 0.16 0.00 5 6 0.27 -0.04 -0.18 -0.08 0.03 -0.09 -0.08 0.02 -0.09 6 6 -0.06 0.01 0.05 -0.02 -0.06 0.04 -0.02 -0.05 0.04 7 1 -0.36 -0.07 0.04 0.04 0.11 0.04 -0.01 0.07 0.04 8 1 -0.08 -0.01 0.00 0.41 0.07 -0.08 0.49 0.11 -0.07 9 6 0.00 -0.01 0.02 -0.03 -0.01 -0.01 -0.03 -0.03 0.03 10 1 -0.15 -0.01 0.01 -0.16 -0.02 -0.01 -0.33 -0.05 0.02 11 1 0.15 0.04 0.00 0.43 0.19 0.07 0.54 0.17 0.01 12 6 0.02 0.02 -0.02 -0.02 0.05 -0.01 0.05 0.03 -0.05 13 1 0.04 -0.01 -0.01 0.18 -0.18 0.03 0.06 0.04 -0.06 14 1 -0.09 0.11 -0.04 -0.04 0.08 -0.07 -0.16 0.20 -0.07 15 6 -0.10 0.00 0.06 0.01 0.01 0.03 0.01 0.01 0.03 16 1 0.24 -0.07 0.06 0.03 -0.16 0.01 0.02 -0.16 0.01 17 1 0.19 0.01 -0.21 0.02 0.02 -0.02 0.03 0.01 -0.01 18 1 -0.15 0.30 -0.20 -0.01 -0.12 -0.05 -0.01 -0.14 -0.06 19 8 -0.03 0.00 0.04 0.01 0.02 0.01 0.02 0.02 0.01 20 1 0.02 0.02 -0.02 -0.03 -0.10 0.25 -0.03 -0.12 0.28 21 8 0.00 -0.02 0.00 0.36 -0.09 -0.12 -0.09 -0.01 0.04 22 8 -0.01 0.00 0.00 -0.35 0.06 0.11 0.07 -0.01 -0.03 34 35 36 A A A Frequencies -- 1330.9118 1357.3718 1371.6016 Red. masses -- 1.4094 1.1949 1.4209 Frc consts -- 1.4709 1.2971 1.5749 IR Inten -- 18.4289 3.3853 17.0233 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.10 0.07 -0.07 -0.03 -0.02 -0.13 -0.14 -0.15 2 6 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.03 3 1 0.11 -0.01 -0.01 0.00 -0.11 -0.01 -0.15 -0.14 0.01 4 1 0.03 0.02 0.13 0.00 -0.12 0.03 -0.06 -0.13 -0.19 5 6 0.05 -0.10 0.01 0.05 0.01 0.08 0.03 0.13 0.02 6 6 -0.11 0.00 0.00 -0.01 -0.04 0.02 -0.01 -0.02 -0.02 7 1 0.52 0.17 0.03 0.44 0.28 0.05 -0.04 0.00 -0.02 8 1 0.20 0.12 0.01 -0.41 -0.23 -0.06 0.30 0.13 0.05 9 6 -0.03 -0.05 -0.06 -0.04 0.03 -0.03 -0.09 -0.06 0.00 10 1 0.35 0.07 -0.05 -0.29 -0.17 -0.04 0.40 0.19 0.02 11 1 0.07 0.02 0.03 0.42 0.24 0.10 0.26 0.06 -0.01 12 6 0.00 0.02 0.03 0.02 0.01 -0.02 -0.01 0.03 0.01 13 1 -0.25 0.13 -0.01 -0.02 0.10 -0.04 0.01 -0.04 0.02 14 1 0.32 -0.21 0.00 -0.07 0.10 -0.06 0.29 -0.18 0.00 15 6 -0.02 0.02 0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.02 16 1 -0.02 0.00 0.00 0.03 0.09 0.00 0.19 -0.05 0.00 17 1 -0.01 0.05 -0.04 0.00 -0.03 0.02 0.16 -0.14 0.05 18 1 -0.04 0.06 -0.06 0.01 0.02 0.07 0.02 -0.13 0.14 19 8 0.01 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 0.01 20 1 -0.09 -0.15 0.38 0.04 0.08 -0.21 0.06 0.17 -0.39 21 8 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 22 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1402.8343 1412.9627 1427.4665 Red. masses -- 1.3049 1.4142 1.3559 Frc consts -- 1.5130 1.6635 1.6279 IR Inten -- 24.3483 20.6461 15.8850 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.06 0.07 -0.14 -0.07 -0.11 -0.31 -0.20 -0.28 2 6 -0.01 -0.02 -0.01 0.02 0.06 0.01 0.07 0.11 0.05 3 1 0.07 0.10 0.00 -0.04 -0.21 0.00 -0.26 -0.44 0.02 4 1 0.02 0.08 0.07 0.00 -0.18 -0.03 -0.04 -0.36 -0.25 5 6 -0.01 -0.01 -0.01 0.00 -0.07 0.00 -0.04 -0.06 -0.03 6 6 0.03 0.01 0.01 -0.03 0.01 0.01 0.03 0.01 0.00 7 1 -0.07 0.03 0.01 0.11 -0.03 0.01 -0.10 0.02 0.00 8 1 -0.15 -0.06 0.01 -0.03 -0.01 -0.06 -0.11 -0.03 0.04 9 6 0.01 -0.03 0.01 0.07 0.02 0.00 -0.03 -0.01 0.00 10 1 -0.17 -0.05 0.00 -0.24 -0.11 -0.01 0.09 0.02 0.00 11 1 0.28 0.05 -0.03 -0.14 -0.07 -0.04 0.09 0.03 0.00 12 6 -0.12 0.07 -0.01 -0.05 0.01 0.00 0.00 0.01 0.00 13 1 0.50 -0.35 0.10 0.19 -0.13 0.04 -0.03 0.00 0.00 14 1 0.45 -0.37 0.05 0.07 -0.09 0.03 0.03 -0.01 0.00 15 6 0.02 -0.02 0.01 -0.05 0.12 -0.03 0.04 -0.02 0.03 16 1 -0.11 0.11 0.02 0.25 -0.42 -0.08 -0.28 0.10 0.02 17 1 -0.08 0.08 -0.07 0.28 -0.23 0.23 -0.12 0.11 -0.07 18 1 -0.02 0.10 -0.09 0.03 -0.43 0.19 -0.04 0.16 -0.25 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 20 1 0.01 -0.02 0.03 -0.01 -0.05 0.11 -0.04 -0.09 0.21 21 8 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 22 8 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1433.5992 1477.1580 1486.6876 Red. masses -- 1.5503 1.0841 1.0617 Frc consts -- 1.8772 1.3938 1.3826 IR Inten -- 7.9621 0.7339 0.7924 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.08 0.13 0.04 -0.04 -0.20 0.13 -0.06 -0.38 2 6 -0.02 -0.01 -0.02 -0.02 0.00 0.00 -0.03 0.01 0.01 3 1 0.13 0.14 0.00 0.25 -0.15 0.00 0.33 -0.30 0.01 4 1 0.04 0.05 0.15 0.04 0.10 0.18 0.04 0.20 0.19 5 6 -0.03 -0.07 -0.01 0.00 0.02 0.01 -0.01 0.02 0.00 6 6 0.13 0.05 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 7 1 -0.35 -0.09 -0.02 -0.13 0.42 -0.01 -0.02 -0.02 0.00 8 1 -0.46 -0.18 0.02 0.02 0.12 0.44 0.02 0.00 -0.01 9 6 -0.13 -0.03 -0.01 0.00 0.04 0.03 0.01 -0.04 -0.03 10 1 0.37 0.12 0.01 0.13 -0.37 0.02 -0.16 0.38 -0.02 11 1 0.31 0.14 0.02 0.03 -0.10 -0.38 -0.05 0.09 0.40 12 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.14 0.06 -0.02 0.01 0.02 0.00 -0.02 -0.02 0.00 14 1 0.03 0.03 -0.01 -0.02 0.03 -0.03 0.00 -0.02 0.03 15 6 -0.01 0.07 -0.01 0.01 0.01 0.00 0.02 0.00 -0.02 16 1 0.00 -0.23 -0.05 -0.19 -0.11 -0.03 -0.13 -0.21 -0.05 17 1 0.14 -0.11 0.13 0.06 -0.09 0.13 -0.17 -0.06 0.26 18 1 -0.01 -0.24 -0.01 -0.03 0.00 -0.16 0.02 0.19 0.02 19 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.06 0.15 0.01 0.01 -0.03 0.00 0.02 -0.03 21 8 0.00 -0.01 0.01 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 -- 1492.2146 1497.5413 1502.6723 Red. masses -- 1.0737 1.0745 1.0885 Frc consts -- 1.4086 1.4197 1.4481 IR Inten -- 2.7862 8.3227 6.6075 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.03 0.16 -0.28 -0.13 -0.06 0.01 -0.01 -0.05 2 6 0.01 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 3 1 0.06 0.13 -0.01 0.40 -0.03 0.00 0.04 -0.04 0.00 4 1 0.05 -0.19 0.14 0.11 -0.20 0.41 0.01 0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 -0.03 -0.01 0.03 0.03 0.00 0.00 0.00 7 1 -0.11 0.33 -0.01 0.12 -0.35 0.01 0.03 -0.01 0.00 8 1 -0.02 0.09 0.35 0.10 -0.06 -0.37 -0.01 -0.01 -0.03 9 6 0.03 -0.03 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 10 1 -0.17 0.33 -0.03 0.05 -0.10 0.01 0.01 -0.09 0.01 11 1 -0.13 0.05 0.35 0.00 -0.03 -0.11 0.04 0.00 -0.09 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.05 -0.05 13 1 -0.06 -0.07 0.00 0.01 0.00 0.00 -0.38 -0.57 -0.01 14 1 -0.03 -0.03 0.10 0.00 0.01 -0.01 -0.15 -0.12 0.66 15 6 -0.01 0.01 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 16 1 -0.02 0.19 0.04 -0.19 0.11 0.02 0.09 0.03 0.01 17 1 0.29 -0.01 -0.24 0.21 -0.05 -0.10 -0.05 0.04 -0.03 18 1 -0.06 -0.27 -0.19 -0.06 -0.13 -0.27 0.02 0.02 0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.02 0.03 -0.08 0.00 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1505.4889 1517.2994 3041.1532 Red. masses -- 1.0783 1.0568 1.0504 Frc consts -- 1.4400 1.4335 5.7235 IR Inten -- 4.1720 7.4676 12.0423 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.09 -0.21 0.40 0.08 -0.30 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 3 1 0.26 -0.18 0.01 -0.09 -0.27 0.01 0.00 0.00 -0.01 4 1 0.07 0.01 0.22 -0.07 0.42 -0.21 0.00 0.00 0.00 5 6 -0.05 -0.02 -0.02 -0.02 -0.01 0.04 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.04 7 1 -0.09 0.04 -0.01 0.07 -0.08 0.00 -0.02 -0.03 0.57 8 1 -0.02 0.01 0.07 -0.05 -0.05 -0.09 -0.10 0.27 -0.10 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 10 1 0.05 -0.04 0.00 0.00 -0.01 0.00 0.01 0.00 -0.26 11 1 0.02 -0.01 -0.06 -0.01 0.00 0.00 0.06 -0.17 0.06 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 -0.11 -0.01 0.00 0.00 0.02 0.03 0.01 15 6 -0.02 -0.03 -0.01 -0.01 0.01 0.02 0.01 -0.03 0.01 16 1 0.51 0.26 0.07 -0.04 0.25 0.05 0.03 0.04 -0.38 17 1 -0.13 0.23 -0.33 0.34 -0.01 -0.28 0.20 0.36 0.21 18 1 0.10 -0.05 0.43 -0.06 -0.33 -0.22 -0.31 -0.02 0.08 19 8 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.04 0.10 0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3044.4177 3053.0174 3056.3060 Red. masses -- 1.0491 1.0597 1.0369 Frc consts -- 5.7292 5.8194 5.7066 IR Inten -- 10.4558 23.4069 20.2007 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.11 0.04 0.04 -0.07 0.03 -0.23 0.46 -0.17 2 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.02 -0.04 -0.02 3 1 0.01 0.01 -0.16 0.00 0.00 -0.09 -0.02 -0.03 0.57 4 1 -0.12 0.00 0.04 -0.07 0.00 0.02 0.52 -0.02 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.01 7 1 -0.02 -0.03 0.58 -0.01 -0.01 0.27 -0.01 -0.01 0.19 8 1 -0.10 0.25 -0.09 -0.05 0.12 -0.04 -0.03 0.08 -0.03 9 6 0.00 0.00 0.01 0.02 -0.04 -0.04 0.00 -0.01 0.00 10 1 0.01 0.00 -0.15 -0.02 -0.01 0.72 0.00 0.00 0.06 11 1 0.01 -0.02 0.01 -0.18 0.51 -0.18 -0.03 0.07 -0.03 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 0.01 0.00 -0.06 -0.08 -0.04 -0.01 -0.01 0.00 15 6 -0.01 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 16 1 -0.03 -0.04 0.38 0.01 0.01 -0.12 0.00 -0.01 0.06 17 1 -0.21 -0.38 -0.23 0.03 0.06 0.03 -0.05 -0.09 -0.05 18 1 0.32 0.02 -0.08 -0.08 0.00 0.02 0.06 0.00 -0.02 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 -- 3069.5304 3090.4443 3109.2509 Red. masses -- 1.0594 1.0967 1.1016 Frc consts -- 5.8809 6.1712 6.2744 IR Inten -- 11.5907 3.8664 28.6555 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.07 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.04 0.03 0.02 -0.05 0.05 7 1 0.00 0.00 0.02 0.01 0.00 -0.23 0.01 0.01 -0.37 8 1 0.02 -0.06 0.02 -0.21 0.52 -0.16 -0.23 0.58 -0.18 9 6 0.00 -0.01 0.02 -0.01 0.04 -0.05 0.01 -0.03 0.04 10 1 0.01 0.00 -0.19 -0.02 0.00 0.43 0.01 0.00 -0.34 11 1 -0.04 0.13 -0.04 0.19 -0.52 0.17 -0.15 0.41 -0.14 12 6 0.04 0.03 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.00 13 1 -0.06 0.09 0.72 -0.01 0.02 0.12 0.00 0.00 0.00 14 1 -0.35 -0.48 -0.22 -0.11 -0.15 -0.06 0.08 0.10 0.04 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 16 1 0.00 0.00 -0.02 -0.01 -0.01 0.10 0.01 0.02 -0.15 17 1 0.00 0.00 0.00 0.02 0.03 0.02 -0.08 -0.15 -0.09 18 1 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.14 0.00 0.04 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 -- 3113.7661 3129.3289 3131.5782 Red. masses -- 1.1003 1.1099 1.1027 Frc consts -- 6.2853 6.4039 6.3716 IR Inten -- 26.8752 19.2778 4.3808 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.04 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 3 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 0.36 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.31 0.01 0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.01 8 1 0.05 -0.13 0.04 0.01 -0.02 0.01 -0.01 0.02 -0.01 9 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.12 -0.01 0.00 0.14 0.00 0.00 -0.01 11 1 0.08 -0.21 0.07 0.01 -0.03 0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 -0.03 -0.05 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.07 0.07 0.66 0.00 0.00 -0.03 14 1 -0.02 -0.03 -0.01 0.41 0.55 0.23 -0.02 -0.02 -0.01 15 6 0.04 0.04 0.07 0.00 0.00 0.00 -0.06 -0.01 0.05 16 1 0.05 0.09 -0.58 0.00 0.00 -0.03 0.02 0.06 -0.46 17 1 -0.29 -0.54 -0.31 0.00 0.01 0.00 0.04 0.09 0.06 18 1 -0.27 0.00 0.09 0.05 0.00 -0.01 0.70 0.02 -0.18 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 58 59 60 A A A Frequencies -- 3136.4023 3139.0148 3896.0414 Red. masses -- 1.1025 1.1027 1.0662 Frc consts -- 6.3898 6.4014 9.5351 IR Inten -- 31.1608 34.3666 15.7176 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.54 0.19 0.20 -0.44 0.17 0.00 0.00 0.00 2 6 -0.01 0.05 -0.07 -0.08 0.04 0.02 0.00 0.00 0.00 3 1 -0.03 -0.02 0.67 -0.01 0.01 -0.22 0.00 0.00 0.00 4 1 -0.08 0.01 0.01 0.72 -0.01 -0.22 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.08 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 16 1 -0.01 -0.03 0.23 0.01 0.02 -0.18 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 18 1 -0.27 -0.01 0.07 0.26 0.00 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.83 -0.46 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 531.890482686.187262805.00620 X 0.99991 0.01074 0.00848 Y -0.01130 0.99755 0.06907 Z -0.00771 -0.06916 0.99758 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16284 0.03224 0.03088 Rotational constants (GHZ): 3.39307 0.67186 0.64340 Zero-point vibrational energy 500627.0 (Joules/Mol) 119.65272 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.45 81.96 123.81 188.61 268.24 (Kelvin) 327.72 367.27 387.33 406.31 489.06 505.02 530.55 617.55 684.29 733.35 849.28 1074.65 1137.70 1263.58 1310.38 1359.75 1377.98 1410.69 1459.40 1510.27 1565.43 1582.09 1644.01 1725.80 1798.01 1815.49 1834.65 1851.82 1914.88 1952.95 1973.43 2018.36 2032.94 2053.80 2062.63 2125.30 2139.01 2146.96 2154.63 2162.01 2166.06 2183.05 4375.54 4380.23 4392.61 4397.34 4416.36 4446.45 4473.51 4480.01 4502.40 4505.64 4512.58 4516.34 5605.53 Zero-point correction= 0.190679 (Hartree/Particle) Thermal correction to Energy= 0.201810 Thermal correction to Enthalpy= 0.202754 Thermal correction to Gibbs Free Energy= 0.152672 Sum of electronic and zero-point Energies= -461.853781 Sum of electronic and thermal Energies= -461.842649 Sum of electronic and thermal Enthalpies= -461.841705 Sum of electronic and thermal Free Energies= -461.891788 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.638 39.702 105.407 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.773 Vibrational 124.860 33.741 33.687 Vibration 1 0.594 1.982 5.520 Vibration 2 0.596 1.975 4.560 Vibration 3 0.601 1.959 3.748 Vibration 4 0.612 1.922 2.930 Vibration 5 0.632 1.858 2.263 Vibration 6 0.651 1.799 1.896 Vibration 7 0.666 1.754 1.694 Vibration 8 0.674 1.730 1.601 Vibration 9 0.681 1.706 1.519 Vibration 10 0.720 1.596 1.213 Vibration 11 0.728 1.573 1.162 Vibration 12 0.741 1.536 1.085 Vibration 13 0.791 1.407 0.861 Vibration 14 0.832 1.304 0.722 Vibration 15 0.865 1.228 0.634 Vibration 16 0.948 1.052 0.467 Q Log10(Q) Ln(Q) Total Bot 0.596805D-70 -70.224168 -161.697122 Total V=0 0.303238D+18 17.481784 40.253294 Vib (Bot) 0.690007D-84 -84.161146 -193.788201 Vib (Bot) 1 0.590250D+01 0.771036 1.775377 Vib (Bot) 2 0.362654D+01 0.559492 1.288279 Vib (Bot) 3 0.239099D+01 0.378578 0.871709 Vib (Bot) 4 0.155476D+01 0.191662 0.441319 Vib (Bot) 5 0.107490D+01 0.031366 0.072224 Vib (Bot) 6 0.865529D+00 -0.062718 -0.144414 Vib (Bot) 7 0.762652D+00 -0.117674 -0.270954 Vib (Bot) 8 0.718174D+00 -0.143770 -0.331043 Vib (Bot) 9 0.679951D+00 -0.167522 -0.385734 Vib (Bot) 10 0.546301D+00 -0.262568 -0.604586 Vib (Bot) 11 0.525289D+00 -0.279602 -0.643808 Vib (Bot) 12 0.494137D+00 -0.306153 -0.704943 Vib (Bot) 13 0.406195D+00 -0.391265 -0.900922 Vib (Bot) 14 0.352971D+00 -0.452261 -1.041368 Vib (Bot) 15 0.319661D+00 -0.495310 -1.140494 Vib (Bot) 16 0.255487D+00 -0.592630 -1.364582 Vib (V=0) 0.350594D+04 3.544805 8.162215 Vib (V=0) 1 0.642364D+01 0.807781 1.859986 Vib (V=0) 2 0.416084D+01 0.619182 1.425718 Vib (V=0) 3 0.294271D+01 0.468748 1.079332 Vib (V=0) 4 0.213318D+01 0.329027 0.757612 Vib (V=0) 5 0.168550D+01 0.226728 0.522060 Vib (V=0) 6 0.149957D+01 0.175967 0.405179 Vib (V=0) 7 0.141194D+01 0.149817 0.344966 Vib (V=0) 8 0.137509D+01 0.138330 0.318516 Vib (V=0) 9 0.134400D+01 0.128399 0.295649 Vib (V=0) 10 0.124057D+01 0.093621 0.215571 Vib (V=0) 11 0.122521D+01 0.088210 0.203111 Vib (V=0) 12 0.120297D+01 0.080256 0.184796 Vib (V=0) 13 0.114420D+01 0.058502 0.134706 Vib (V=0) 14 0.111204D+01 0.046119 0.106193 Vib (V=0) 15 0.109345D+01 0.038799 0.089338 Vib (V=0) 16 0.106149D+01 0.025917 0.059676 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.716626D+06 5.855293 13.482309 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000342 -0.000000177 0.000000807 2 6 0.000000368 0.000000335 -0.000000113 3 1 0.000000246 -0.000000329 0.000000291 4 1 -0.000000487 -0.000000135 0.000000403 5 6 -0.000000056 -0.000000643 0.000007980 6 6 0.000000366 -0.000000293 -0.000001779 7 1 -0.000000107 -0.000000546 -0.000000307 8 1 0.000000196 -0.000000039 0.000000389 9 6 0.000001045 0.000000266 0.000001473 10 1 -0.000000903 0.000000130 -0.000000160 11 1 -0.000000380 0.000000616 -0.000001265 12 6 -0.000002660 -0.000002395 0.000003477 13 1 0.000000236 0.000001007 -0.000001379 14 1 0.000000565 0.000000835 -0.000001095 15 6 0.000000094 0.000000706 -0.000002353 16 1 -0.000000106 -0.000000355 -0.000000243 17 1 0.000000197 0.000000103 -0.000000135 18 1 -0.000000280 -0.000000240 0.000000191 19 8 0.000000314 -0.000000450 -0.000004619 20 1 -0.000000028 0.000001128 -0.000000074 21 8 -0.000001667 0.000000955 -0.000002042 22 8 0.000002706 -0.000000477 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007980 RMS 0.000001514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004720 RMS 0.000000777 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 --- 0.00134 0.00181 0.00201 0.00269 0.00298 Eigenvalues --- 0.00342 0.00420 0.03328 0.03753 0.03798 Eigenvalues --- 0.03910 0.04385 0.04453 0.04488 0.04558 Eigenvalues --- 0.04592 0.04640 0.05960 0.06579 0.06939 Eigenvalues --- 0.07452 0.07718 0.09251 0.10093 0.12104 Eigenvalues --- 0.12326 0.12557 0.12910 0.12966 0.13765 Eigenvalues --- 0.14422 0.14985 0.16010 0.18166 0.18735 Eigenvalues --- 0.19626 0.21010 0.22947 0.26976 0.27415 Eigenvalues --- 0.28274 0.29377 0.29732 0.32130 0.33123 Eigenvalues --- 0.33361 0.33567 0.33761 0.34001 0.34035 Eigenvalues --- 0.34109 0.34213 0.34313 0.34593 0.34642 Eigenvalues --- 0.34746 0.34858 0.37258 0.53982 0.54634 Angle between quadratic step and forces= 74.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021637 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R2 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R3 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R4 2.87596 0.00000 0.00000 0.00000 0.00000 2.87596 R5 2.90535 0.00000 0.00000 0.00001 0.00001 2.90535 R6 2.88578 0.00000 0.00000 0.00001 0.00001 2.88578 R7 2.69804 0.00000 0.00000 -0.00002 -0.00002 2.69803 R8 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R9 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R10 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R11 2.06510 0.00000 0.00000 0.00000 0.00000 2.06510 R12 2.06319 0.00000 0.00000 0.00000 0.00000 2.06320 R13 2.85762 0.00000 0.00000 -0.00001 -0.00001 2.85761 R14 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R15 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R16 2.73547 0.00000 0.00000 -0.00001 -0.00001 2.73547 R17 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R18 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05866 R20 1.80945 0.00000 0.00000 0.00000 0.00000 1.80945 R21 2.45690 0.00000 0.00000 0.00000 0.00000 2.45690 A1 1.89621 0.00000 0.00000 0.00000 0.00000 1.89621 A2 1.89133 0.00000 0.00000 0.00000 0.00000 1.89133 A3 1.92320 0.00000 0.00000 -0.00001 -0.00001 1.92319 A4 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A5 1.93206 0.00000 0.00000 0.00000 0.00000 1.93206 A6 1.92236 0.00000 0.00000 0.00001 0.00001 1.92237 A7 1.90520 0.00000 0.00000 -0.00001 -0.00001 1.90520 A8 1.92420 0.00000 0.00000 -0.00001 -0.00001 1.92419 A9 1.83541 0.00000 0.00000 0.00001 0.00001 1.83542 A10 1.95515 0.00000 0.00000 -0.00001 -0.00001 1.95514 A11 1.92391 0.00000 0.00000 0.00001 0.00001 1.92392 A12 1.91623 0.00000 0.00000 0.00001 0.00001 1.91624 A13 1.89308 0.00000 0.00000 0.00000 0.00000 1.89308 A14 1.87632 0.00000 0.00000 0.00001 0.00001 1.87633 A15 2.01454 0.00000 0.00000 -0.00002 -0.00002 2.01452 A16 1.86760 0.00000 0.00000 0.00000 0.00000 1.86760 A17 1.90221 0.00000 0.00000 0.00002 0.00002 1.90223 A18 1.90469 0.00000 0.00000 -0.00001 -0.00001 1.90468 A19 1.93053 0.00000 0.00000 -0.00002 -0.00002 1.93051 A20 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A21 1.97387 0.00000 0.00000 0.00001 0.00001 1.97388 A22 1.86809 0.00000 0.00000 0.00001 0.00001 1.86810 A23 1.89116 0.00000 0.00000 0.00003 0.00003 1.89119 A24 1.86278 0.00000 0.00000 -0.00002 -0.00002 1.86276 A25 1.96104 0.00000 0.00000 -0.00001 -0.00001 1.96103 A26 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 A27 1.88871 0.00000 0.00000 0.00002 0.00002 1.88873 A28 1.90866 0.00000 0.00000 -0.00002 -0.00002 1.90864 A29 1.87261 0.00000 0.00000 0.00000 0.00000 1.87262 A30 1.86954 0.00000 0.00000 0.00001 0.00001 1.86954 A31 1.93704 0.00000 0.00000 0.00000 0.00000 1.93704 A32 1.94710 0.00000 0.00000 0.00000 0.00000 1.94710 A33 1.91759 0.00000 0.00000 0.00000 0.00000 1.91758 A34 1.88274 0.00000 0.00000 0.00000 0.00000 1.88274 A35 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A36 1.88292 0.00000 0.00000 0.00000 0.00000 1.88292 A37 1.90604 0.00000 0.00000 0.00000 0.00000 1.90604 A38 1.94901 0.00000 0.00000 0.00000 0.00000 1.94901 D1 1.03012 0.00000 0.00000 0.00009 0.00009 1.03021 D2 -3.09838 0.00000 0.00000 0.00007 0.00007 -3.09831 D3 -1.03389 0.00000 0.00000 0.00008 0.00008 -1.03380 D4 -1.06785 0.00000 0.00000 0.00010 0.00010 -1.06775 D5 1.08683 0.00000 0.00000 0.00008 0.00008 1.08691 D6 -3.13186 0.00000 0.00000 0.00009 0.00009 -3.13177 D7 3.11584 0.00000 0.00000 0.00009 0.00009 3.11594 D8 -1.01266 0.00000 0.00000 0.00007 0.00007 -1.01259 D9 1.05184 0.00000 0.00000 0.00008 0.00008 1.05192 D10 1.04090 0.00000 0.00000 0.00017 0.00017 1.04107 D11 -0.97287 0.00000 0.00000 0.00016 0.00016 -0.97271 D12 -3.10276 0.00000 0.00000 0.00018 0.00018 -3.10258 D13 -1.09531 0.00000 0.00000 0.00019 0.00019 -1.09512 D14 -3.10908 0.00000 0.00000 0.00018 0.00018 -3.10889 D15 1.04422 0.00000 0.00000 0.00020 0.00020 1.04442 D16 3.04861 0.00000 0.00000 0.00018 0.00018 3.04879 D17 1.03484 0.00000 0.00000 0.00018 0.00018 1.03501 D18 -1.09505 0.00000 0.00000 0.00019 0.00019 -1.09486 D19 -1.13675 0.00000 0.00000 0.00007 0.00007 -1.13668 D20 3.04627 0.00000 0.00000 0.00006 0.00006 3.04633 D21 0.95892 0.00000 0.00000 0.00007 0.00007 0.95898 D22 0.98860 0.00000 0.00000 0.00005 0.00005 0.98865 D23 -1.11156 0.00000 0.00000 0.00005 0.00005 -1.11152 D24 3.08427 0.00000 0.00000 0.00005 0.00005 3.08432 D25 3.13223 0.00000 0.00000 0.00006 0.00006 3.13229 D26 1.03206 0.00000 0.00000 0.00005 0.00005 1.03212 D27 -1.05529 0.00000 0.00000 0.00006 0.00006 -1.05523 D28 -2.93691 0.00000 0.00000 0.00014 0.00014 -2.93676 D29 1.29492 0.00000 0.00000 0.00014 0.00014 1.29506 D30 -0.86705 0.00000 0.00000 0.00014 0.00014 -0.86691 D31 0.98996 0.00000 0.00000 0.00015 0.00015 0.99011 D32 -1.07831 0.00000 0.00000 0.00015 0.00015 -1.07816 D33 3.11481 0.00000 0.00000 0.00017 0.00017 3.11499 D34 3.12462 0.00000 0.00000 0.00015 0.00015 3.12477 D35 1.05635 0.00000 0.00000 0.00015 0.00015 1.05650 D36 -1.03372 0.00000 0.00000 0.00017 0.00017 -1.03354 D37 -1.12466 0.00000 0.00000 0.00015 0.00015 -1.12450 D38 3.09026 0.00000 0.00000 0.00015 0.00015 3.09041 D39 1.00020 0.00000 0.00000 0.00018 0.00018 1.00037 D40 0.89628 0.00000 0.00000 0.00019 0.00019 0.89647 D41 3.05588 0.00000 0.00000 0.00016 0.00016 3.05604 D42 -1.16805 0.00000 0.00000 0.00018 0.00018 -1.16787 D43 3.04310 0.00000 0.00000 0.00019 0.00019 3.04329 D44 -1.08048 0.00000 0.00000 0.00016 0.00016 -1.08032 D45 0.97877 0.00000 0.00000 0.00018 0.00018 0.97895 D46 -1.23363 0.00000 0.00000 0.00020 0.00020 -1.23343 D47 0.92597 0.00000 0.00000 0.00017 0.00017 0.92614 D48 2.98522 0.00000 0.00000 0.00019 0.00019 2.98541 D49 3.06526 0.00000 0.00000 0.00036 0.00036 3.06562 D50 0.94539 0.00000 0.00000 0.00037 0.00037 0.94576 D51 -1.10242 0.00000 0.00000 0.00038 0.00038 -1.10204 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.303455D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4277 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5248 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5122 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4476 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0918 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9575 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6449 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3654 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1912 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7393 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6989 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1434 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1601 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2486 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.1614 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.022 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.232 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.792 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4654 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5053 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4244 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0055 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9887 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1307 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6113 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7546 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0942 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0334 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.3557 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.7297 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3593 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2348 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.2153 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3583 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.2929 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1165 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9843 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5605 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8696 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8729 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5602 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8836 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.2079 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6699 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.0214 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.5242 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.2374 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.1835 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.2708 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.4423 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.5247 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.0209 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.2659 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.6393 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.7414 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.775 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.7564 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.137 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.8294 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.6724 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.2918 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.7418 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.1311 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.5383 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.942 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.6427 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6879 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7158 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.4636 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.133 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.4634 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -168.2723 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 74.1937 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -49.6783 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.7207 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.7824 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.4657 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 179.0274 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.5243 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -59.2276 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -64.438 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 177.0589 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 57.307 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.353 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.0892 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -66.9245 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.3568 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.9069 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.0793 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.682 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.0543 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.0405 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 175.6264 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 54.167 -DE/DX = 0.0 ! ! 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 6 days 18 hours 16 minutes 6.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 7 07:44:08 2018.